Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9440. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\ Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_ QTS2_AM1_SE.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt=qst2 freq am1 geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/5=1,14=-1,18=20,26=1,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.10837 -1.63082 1.38392 C -0.1088 -0.18597 1.49961 C 1.04532 0.50002 1.47978 C 2.36236 -0.15977 1.30534 C 2.36281 -1.65564 1.57818 C 1.04615 -2.31617 1.40383 C 1.97815 -1.29031 -0.70191 C 2.11081 0.00305 -0.87416 C 3.53411 0.28512 -1.3259 C 3.3041 -1.95766 -1.02711 H -1.08176 -2.13194 1.27976 H -1.08247 0.31458 1.60376 H 1.06644 1.5972 1.55957 H 2.70065 0.02671 0.24761 H 3.11688 0.33216 1.9768 H 1.06789 -3.41335 1.32409 H 2.70107 -1.84189 2.63597 H 3.11762 -2.14713 0.90678 H 1.38304 0.79089 -0.73879 H 1.1117 -1.85467 -0.38648 O 4.21402 -0.94777 -1.40113 O 3.61682 -3.12829 -0.9995 O 4.07459 1.33618 -1.59438 Add virtual bond connecting atoms H14 and C8 Dist= 2.40D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.34328 -0.67162 -0.66039 C -2.34292 0.67246 -0.66037 C -1.12267 1.28952 -0.03299 C -1.02761 0.76268 1.40578 C -1.02791 -0.76266 1.40574 C -1.12326 -1.28933 -0.03306 C 0.08766 -0.77466 -0.82598 C 0.08793 0.77463 -0.82582 C 1.41144 1.1429 -0.19677 C 1.41104 -1.14318 -0.19688 H -3.13405 -1.31555 -1.05411 H -3.13335 1.31682 -1.05405 H -1.14989 2.40724 -0.04728 H -0.09171 1.15326 1.88268 H -1.89573 1.15159 1.99545 H -1.15092 -2.40706 -0.04742 H -1.89607 -1.15131 1.99551 H -0.09206 -1.15361 1.88247 H 0.05671 1.18155 -1.86988 H 0.05632 -1.18143 -1.87011 O 2.14618 -0.00028 0.13366 O 1.94947 -2.20895 0.05257 O 1.95038 2.2085 0.05266 Iteration 1 RMS(Cart)= 0.09084291 RMS(Int)= 0.81242093 Iteration 2 RMS(Cart)= 0.05651433 RMS(Int)= 0.80556851 Iteration 3 RMS(Cart)= 0.05372697 RMS(Int)= 0.80555556 Iteration 4 RMS(Cart)= 0.04408731 RMS(Int)= 0.80888324 Iteration 5 RMS(Cart)= 0.02079980 RMS(Int)= 0.81332678 Iteration 6 RMS(Cart)= 0.00927377 RMS(Int)= 0.81723586 Iteration 7 RMS(Cart)= 0.00681355 RMS(Int)= 0.82006089 Iteration 8 RMS(Cart)= 0.00483561 RMS(Int)= 0.82181945 Iteration 9 RMS(Cart)= 0.00281975 RMS(Int)= 0.82283917 Iteration 10 RMS(Cart)= 0.00163343 RMS(Int)= 0.82342869 Iteration 11 RMS(Cart)= 0.00093976 RMS(Int)= 0.82376843 Iteration 12 RMS(Cart)= 0.00054013 RMS(Int)= 0.82396389 Iteration 13 RMS(Cart)= 0.00031031 RMS(Int)= 0.82407626 Iteration 14 RMS(Cart)= 0.00017826 RMS(Int)= 0.82414082 Iteration 15 RMS(Cart)= 0.00010241 RMS(Int)= 0.82417792 Iteration 16 RMS(Cart)= 0.00005883 RMS(Int)= 0.82419924 Iteration 17 RMS(Cart)= 0.00003380 RMS(Int)= 0.82421148 Iteration 18 RMS(Cart)= 0.00001942 RMS(Int)= 0.82421852 Iteration 19 RMS(Cart)= 0.00001116 RMS(Int)= 0.82422256 Iteration 20 RMS(Cart)= 0.00000641 RMS(Int)= 0.82422489 Iteration 21 RMS(Cart)= 0.00000369 RMS(Int)= 0.82422622 Iteration 22 RMS(Cart)= 0.00000212 RMS(Int)= 0.82422699 Iteration 23 RMS(Cart)= 0.00000122 RMS(Int)= 0.82422743 Iteration 24 RMS(Cart)= 0.00000070 RMS(Int)= 0.82422768 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.82422783 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.82422791 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.82422796 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.82422799 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.82422800 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.82422801 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.82422802 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.82422802 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.82422802 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.7391 2.6739 -0.0996 -0.0652 0.6548 2 2.5375 2.6877 0.1528 0.1502 0.9831 3 2.0782 2.0720 -0.0062 -0.0062 4 2.5374 2.7236 0.1528 0.1861 1.2182 5 2.0782 2.0720 -0.0062 -0.0062 6 2.8031 2.8038 0.0489 0.0006 0.0127 7 4.9723 3.9868 -1.0348 -0.9855 0.9523 8 2.0792 2.0961 0.0169 0.0169 1.0000 9 2.8734 2.8035 0.0045 -0.0699 10 2.1279 2.0526 -0.0051 -0.0753 11 2.1230 2.1190 -0.0040 -0.0040 12 2.8031 2.7876 0.0489 -0.0155 -0.3160 13 2.1279 2.1215 -0.0065 -0.0065 14 2.1230 2.1204 -0.0026 -0.0026 15 4.7639 3.8452 -0.9304 -0.9187 0.9874 16 2.0792 2.0961 0.0169 0.0169 1.0000 17 2.4784 2.7097 0.2247 0.2313 1.0295 18 2.8717 2.8509 -0.0082 -0.0208 19 2.0429 2.0807 0.0377 0.0377 1.0000 20 2.8718 2.8557 -0.0082 -0.0161 21 2.3954 3.8232 1.3919 1.4278 1.0258 22 2.0429 2.0806 0.0377 0.0377 1.0000 23 2.6644 2.6840 -0.0108 0.0196 -1.8112 24 2.2903 2.2978 0.0075 0.0075 25 2.6643 2.6804 -0.0107 0.0162 -1.5091 26 2.2903 2.2977 0.0074 0.0074 27 2.1035 2.0350 -0.0549 -0.0685 1.2476 28 2.0505 2.1353 0.0752 0.0848 1.1279 29 2.1292 2.1127 -0.0203 -0.0166 0.8141 30 2.1034 2.0689 -0.0549 -0.0346 0.6296 31 2.0505 2.1118 0.0752 0.0613 0.8154 32 2.1292 2.0991 -0.0204 -0.0301 1.4787 33 2.1384 2.0832 -0.1313 -0.0553 0.4208 34 1.8388 1.8330 0.0113 -0.0058 -0.5136 35 2.1234 2.1239 -0.0787 0.0005 -0.0070 36 0.9899 1.4248 0.4533 0.4349 0.9594 37 2.0209 1.9726 -0.0428 -0.0482 1.1284 38 1.8188 1.8524 0.0536 0.0336 0.6281 39 2.0006 2.0481 -0.0398 0.0474 -1.1914 40 1.8792 1.8178 0.0144 -0.0614 -4.2510 41 1.9084 1.8790 -0.0025 -0.0294 42 1.9086 1.9386 0.0092 0.0301 43 1.9000 1.8782 0.0128 -0.0219 -1.7143 44 1.8620 1.8973 0.0080 0.0353 45 2.0006 1.9596 -0.0398 -0.0411 1.0321 46 1.9085 1.9365 0.0085 0.0279 47 1.9001 1.8950 0.0134 -0.0051 -0.3791 48 1.8791 1.9090 0.0122 0.0299 2.4492 49 1.9085 1.8910 -0.0002 -0.0175 50 1.8621 1.8701 0.0080 0.0080 51 2.1384 2.1267 -0.1313 -0.0118 0.0897 52 1.6687 1.7136 0.0963 0.0448 0.4655 53 2.1234 2.1228 -0.0787 -0.0006 0.0077 54 1.1470 1.5231 0.3747 0.3761 1.0038 55 2.0209 1.9215 -0.0428 -0.0994 2.3237 56 1.9155 1.9126 0.0052 -0.0029 57 2.1513 2.0603 -0.1194 -0.0910 0.7621 58 1.8993 1.8680 0.0381 -0.0313 -0.8219 59 0.7190 1.1492 0.5978 0.4302 0.7196 60 1.8931 1.8792 -0.0380 -0.0139 0.3648 61 2.2578 2.2237 -0.1578 -0.0340 0.2157 62 2.1324 2.1200 -0.1159 -0.0124 0.1070 63 1.5986 1.7318 0.1570 0.1332 0.8483 64 2.2270 2.0477 -0.1258 -0.1793 1.4258 65 1.0213 1.3156 0.4467 0.2944 0.6590 66 1.8932 1.8608 -0.0380 -0.0324 0.8516 67 1.5200 1.6196 0.0947 0.0995 1.0507 68 2.2577 2.2784 -0.1578 0.0207 -0.1313 69 1.3937 1.1066 -0.1105 -0.2870 2.5975 70 2.1323 2.0881 -0.1160 -0.0442 0.3814 71 1.7608 2.1303 0.4310 0.3695 0.8572 72 1.8809 1.8863 0.0287 0.0054 0.1883 73 2.2711 2.3130 0.0271 0.0419 1.5430 74 2.1311 2.0723 -0.0559 -0.0588 1.0511 75 1.8811 1.8776 0.0287 -0.0035 -0.1219 76 2.2711 2.3186 0.0271 0.0475 1.7550 77 2.1310 2.0703 -0.0558 -0.0607 1.0877 78 2.3300 1.6776 -0.5930 -0.6525 1.1003 79 1.8765 1.9184 0.0185 0.0419 2.2686 80 0.1290 0.1247 -0.0645 -0.0043 0.0663 81 -3.0116 -3.1044 -0.0586 -0.0928 1.5840 82 -3.0117 -2.9939 3.0702 0.0178 0.0058 83 0.1310 0.0603 -0.0655 -0.0707 1.0799 84 0.0287 0.4901 0.4881 0.4613 0.9451 85 -1.1005 -1.1134 0.0372 -0.0129 -0.3464 86 3.1345 3.0913 -3.1379 -0.0431 0.0137 87 -3.1139 -2.6742 0.4946 0.4396 0.8889 88 2.0401 2.0055 0.0437 -0.0346 -0.7917 89 -0.0082 -0.0730 0.0102 -0.0648 -6.3793 90 0.0289 -0.5173 -0.5169 -0.5462 1.0568 91 1.0763 1.0315 -0.0250 -0.0448 1.7884 92 3.1345 3.1304 0.0035 -0.0041 93 -3.1138 2.7110 2.6192 5.8248 2.2239 94 -2.0664 -2.0233 -0.0305 0.0431 -1.4149 95 -0.0082 0.0756 -0.0020 0.0838 96 -0.3138 0.3072 0.6372 0.6210 0.9746 97 1.8140 2.4579 0.6330 0.6439 1.0171 98 -2.4525 -1.8129 0.6492 0.6396 0.9852 99 -1.8416 -1.4832 0.3971 0.3584 0.9026 100 0.2862 0.6675 0.3930 0.3813 0.9704 101 2.3028 2.6799 0.4092 0.3771 0.9216 102 2.8619 2.9841 0.1272 0.1222 0.9607 103 -1.2935 -1.1484 0.1230 0.1451 1.1793 104 0.7231 0.8640 0.1392 0.1409 1.0117 105 -0.8988 -0.9175 -0.0382 -0.0186 0.4879 106 -2.9047 -2.9108 -0.0452 -0.0061 0.1343 107 1.4857 1.3455 -0.1619 -0.1402 0.8659 108 1.1803 1.1467 -0.0691 -0.0336 0.4859 109 -0.8256 -0.8466 -0.0761 -0.0210 0.2762 110 -2.7184 -2.8735 -0.1928 -0.1552 0.8046 111 3.1307 3.0954 -3.1232 -0.0353 0.0113 112 1.1249 1.1021 0.0114 -0.0228 -1.9975 113 -0.7679 -0.9248 -0.1054 -0.1569 1.4890 114 0.4336 0.2481 -0.2168 -0.1854 0.8552 115 -1.6779 -1.8940 -0.2118 -0.2160 1.0200 116 2.5769 2.3385 -0.2345 -0.2385 1.0171 117 -1.6782 -1.8397 -0.2150 -0.1615 0.7512 118 2.4935 2.3014 -0.2100 -0.1921 0.9149 119 0.4652 0.2506 -0.2327 -0.2146 0.9222 120 2.5768 2.3687 -0.2378 -0.2082 0.8755 121 0.4653 0.2266 -0.2328 -0.2388 1.0259 122 -1.5630 -1.8242 -0.2555 -0.2612 1.0227 123 -0.7414 -0.6975 0.1018 0.0439 0.4314 124 1.4425 1.5229 0.0678 0.0804 1.1862 125 -2.7884 -2.6970 0.0928 0.0914 0.9849 126 -0.3136 -0.6690 -0.3235 -0.3554 1.0987 127 1.0961 1.0403 -0.0244 -0.0558 2.2856 128 2.8619 2.9579 -2.9891 0.0959 -0.0321 129 1.8140 1.4886 -0.3299 -0.3255 0.9865 130 -3.0595 -3.0853 -0.0308 -0.0259 0.8383 131 -1.2936 -1.1678 0.1461 0.1259 0.8618 132 -2.4524 -2.7616 -0.3137 -0.3092 0.9855 133 -1.0428 -1.0523 -0.0147 -0.0096 0.6533 134 0.7231 0.8652 0.1622 0.1421 0.8761 135 0.9678 1.0195 0.0037 0.0516 136 -3.0711 3.1404 3.0329 6.2115 2.0480 137 -1.0170 -1.0929 -0.0725 -0.0760 1.0483 138 -1.1834 -1.1062 0.0707 0.0771 1.0909 139 1.0609 1.0147 -0.0417 -0.0462 1.1076 140 3.1150 3.0646 -0.0055 -0.0505 141 -3.1065 -3.0326 3.1112 0.0739 0.0238 142 -0.8623 -0.9116 -0.1428 -0.0494 0.3458 143 1.1919 1.1382 -0.1066 -0.0537 0.5036 144 -0.0352 -0.0394 0.0175 -0.0043 -0.2423 145 2.2469 2.0945 -0.0644 -0.1525 2.3664 146 -0.8945 -1.4113 -0.6131 -0.5168 0.8429 147 -2.2820 -2.1546 0.0820 0.1274 1.5545 148 0.0001 -0.0207 0.0000 -0.0208 149 -1.3663 -1.1212 0.0865 0.2451 2.8335 150 -3.1414 2.7567 2.5930 5.8981 2.2747 151 0.8594 1.3542 0.6306 0.4948 0.7846 152 3.1415 -2.7951 -2.5930 -5.9366 2.2895 153 1.7751 2.3876 0.6351 0.6125 0.9644 154 0.0000 -0.0177 0.0000 -0.0177 155 -2.3814 -2.1772 0.1464 0.2042 1.3950 156 0.7600 0.7594 0.1563 -0.0007 -0.0042 157 -0.0001 0.0543 -0.0065 0.0543 158 3.1414 2.9908 -3.1382 -0.1505 0.0480 159 -3.1415 2.8550 2.6008 5.9965 2.3056 160 -0.0001 -0.4916 -0.5309 -0.4916 0.9260 161 1.8694 1.9006 0.1096 0.0312 0.2849 162 -1.2721 -1.0714 0.0997 0.2007 2.0135 163 -0.0001 -0.0197 0.0065 -0.0197 164 -3.1416 -2.9918 3.1382 0.1498 0.0477 165 1.4563 1.4584 0.0882 0.0021 0.0235 166 -1.6852 -1.5137 0.0782 0.1715 2.1933 167 3.1414 -2.8446 -2.6008 -5.9860 2.3016 168 -0.0001 0.4665 0.5308 0.4666 0.8790 169 -1.1708 -1.1939 -0.0354 -0.0232 0.6547 170 -3.0793 -3.0650 0.0285 0.0143 0.5030 171 1.0904 1.3015 0.3140 0.2111 0.6722 172 0.0000 0.0552 -0.0110 0.0552 -5.0233 173 3.1416 3.0545 -0.0029 -0.0870 174 0.0000 -0.0677 0.0110 -0.0677 -6.1583 175 -3.1414 -3.0384 0.0029 0.1030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.415 1.4495 1.3441 estimate D2E/DX2 ! ! R2 R(1,6) 1.4223 1.3428 1.5045 estimate D2E/DX2 ! ! R3 R(1,11) 1.0964 1.0997 1.0931 estimate D2E/DX2 ! ! R4 R(2,3) 1.4412 1.3428 1.5045 estimate D2E/DX2 ! ! R5 R(2,12) 1.0964 1.0997 1.0931 estimate D2E/DX2 ! ! R6 R(3,4) 1.4837 1.4834 1.5351 estimate D2E/DX2 ! ! R7 R(3,8) 2.1097 2.6312 1.536 estimate D2E/DX2 ! ! R8 R(3,13) 1.1092 1.1003 1.1181 estimate D2E/DX2 ! ! R9 R(4,5) 1.4836 1.5206 1.5253 estimate D2E/DX2 ! ! R10 R(4,14) 1.0862 1.1261 1.1207 estimate D2E/DX2 ! ! R11 R(4,15) 1.1213 1.1234 1.1192 estimate D2E/DX2 ! ! R12 R(5,6) 1.4752 1.4833 1.5351 estimate D2E/DX2 ! ! R13 R(5,17) 1.1226 1.1261 1.1192 estimate D2E/DX2 ! ! R14 R(5,18) 1.1221 1.1234 1.1207 estimate D2E/DX2 ! ! R15 R(6,7) 2.0348 2.5209 1.5362 estimate D2E/DX2 ! ! R16 R(6,16) 1.1092 1.1003 1.1182 estimate D2E/DX2 ! ! R17 R(7,8) 1.4339 1.3115 1.5493 estimate D2E/DX2 ! ! R18 R(7,10) 1.5086 1.5196 1.5109 estimate D2E/DX2 ! ! R19 R(7,20) 1.101 1.0811 1.121 estimate D2E/DX2 ! ! R20 R(8,9) 1.5112 1.5197 1.511 estimate D2E/DX2 ! ! R21 R(8,14) 2.0231 1.2676 2.7407 estimate D2E/DX2 ! ! R22 R(8,19) 1.101 1.0811 1.121 estimate D2E/DX2 ! ! R23 R(9,21) 1.4203 1.4099 1.3985 estimate D2E/DX2 ! ! R24 R(9,23) 1.216 1.212 1.2199 estimate D2E/DX2 ! ! R25 R(10,21) 1.4184 1.4099 1.3985 estimate D2E/DX2 ! ! R26 R(10,22) 1.2159 1.212 1.2198 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.5946 120.5206 114.227 estimate D2E/DX2 ! ! A2 A(2,1,11) 122.3455 117.4845 126.1037 estimate D2E/DX2 ! ! A3 A(6,1,11) 121.0466 121.9948 119.6652 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.5384 120.5187 114.2282 estimate D2E/DX2 ! ! A5 A(1,2,12) 120.9995 117.4857 126.1046 estimate D2E/DX2 ! ! A6 A(3,2,12) 120.271 121.9955 119.6631 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3573 122.5238 107.4753 estimate D2E/DX2 ! ! A8 A(2,3,8) 105.0205 105.3535 106.6501 estimate D2E/DX2 ! ! A9 A(2,3,13) 121.6911 121.6596 112.639 estimate D2E/DX2 ! ! A10 A(4,3,8) 81.6335 56.7182 108.6585 estimate D2E/DX2 ! ! A11 A(4,3,13) 113.0229 115.787 110.8881 estimate D2E/DX2 ! ! A12 A(8,3,13) 106.1353 104.2078 110.3458 estimate D2E/DX2 ! ! A13 A(3,4,5) 117.345 114.6287 110.0688 estimate D2E/DX2 ! ! A14 A(3,4,14) 104.1533 107.6704 109.3251 estimate D2E/DX2 ! ! A15 A(3,4,15) 107.6597 109.3452 109.0571 estimate D2E/DX2 ! ! A16 A(5,4,14) 111.0752 109.352 110.4079 estimate D2E/DX2 ! ! A17 A(5,4,15) 107.6103 108.8638 110.3262 estimate D2E/DX2 ! ! A18 A(14,4,15) 108.7077 106.6864 107.6056 estimate D2E/DX2 ! ! A19 A(4,5,6) 112.2742 114.6275 110.0673 estimate D2E/DX2 ! ! A20 A(4,5,17) 110.9522 109.3512 110.3283 estimate D2E/DX2 ! ! A21 A(4,5,18) 108.574 108.866 110.4063 estimate D2E/DX2 ! ! A22 A(6,5,17) 109.376 107.662 109.0617 estimate D2E/DX2 ! ! A23 A(6,5,18) 108.3454 109.3489 109.3222 estimate D2E/DX2 ! ! A24 A(17,5,18) 107.1487 106.6913 107.6049 estimate D2E/DX2 ! ! A25 A(1,6,5) 121.8491 122.5241 107.4757 estimate D2E/DX2 ! ! A26 A(1,6,7) 98.1792 95.6113 106.6446 estimate D2E/DX2 ! ! A27 A(1,6,16) 121.625 121.6599 112.6434 estimate D2E/DX2 ! ! A28 A(5,6,7) 87.2697 65.7206 108.6549 estimate D2E/DX2 ! ! A29 A(5,6,16) 110.0934 115.7866 110.8865 estimate D2E/DX2 ! ! A30 A(7,6,16) 109.5829 109.7516 110.3512 estimate D2E/DX2 ! ! A31 A(6,7,8) 118.0454 123.2578 109.5793 estimate D2E/DX2 ! ! A32 A(6,7,10) 107.027 108.8221 113.1903 estimate D2E/DX2 ! ! A33 A(6,7,20) 65.8442 41.1967 109.7034 estimate D2E/DX2 ! ! A34 A(8,7,10) 107.6689 108.4639 104.1054 estimate D2E/DX2 ! ! A35 A(8,7,20) 127.4114 129.361 111.2816 estimate D2E/DX2 ! ! A36 A(10,7,20) 121.4649 122.1752 108.8934 estimate D2E/DX2 ! ! A37 A(3,8,7) 99.2225 91.5932 109.5807 estimate D2E/DX2 ! ! A38 A(3,8,9) 117.327 127.5996 113.1896 estimate D2E/DX2 ! ! A39 A(3,8,19) 75.3808 58.5144 109.7011 estimate D2E/DX2 ! ! A40 A(7,8,9) 106.6177 108.4713 104.1184 estimate D2E/DX2 ! ! A41 A(7,8,14) 92.7935 87.091 97.9459 estimate D2E/DX2 ! ! A42 A(7,8,19) 130.543 129.3563 111.2788 estimate D2E/DX2 ! ! A43 A(9,8,14) 63.4061 79.8513 67.189 estimate D2E/DX2 ! ! A44 A(9,8,19) 119.6384 122.1724 108.8853 estimate D2E/DX2 ! ! A45 A(14,8,19) 122.0547 100.8849 150.2783 estimate D2E/DX2 ! ! A46 A(8,9,21) 108.0797 107.7701 111.0587 estimate D2E/DX2 ! ! A47 A(8,9,23) 132.5255 130.1267 133.236 estimate D2E/DX2 ! ! A48 A(21,9,23) 118.7364 122.1032 115.6968 estimate D2E/DX2 ! ! A49 A(7,10,21) 107.5783 107.7789 111.0687 estimate D2E/DX2 ! ! A50 A(7,10,22) 132.8438 130.1232 133.2237 estimate D2E/DX2 ! ! A51 A(21,10,22) 118.6178 122.0979 115.6992 estimate D2E/DX2 ! ! A52 A(4,14,8) 96.1172 133.5016 65.5469 estimate D2E/DX2 ! ! A53 A(9,21,10) 109.9179 107.5158 109.6335 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 7.1441 7.3891 -0.0031 estimate D2E/DX2 ! ! D2 D(6,1,2,12) -177.8665 -172.5507 -179.2624 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -171.536 -172.5554 179.2607 estimate D2E/DX2 ! ! D4 D(11,1,2,12) 3.4535 7.5048 0.0014 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 28.079 1.6468 57.5798 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -63.7912 -63.0526 -58.7881 estimate D2E/DX2 ! ! D7 D(2,1,6,16) 177.119 179.5909 -179.9869 estimate D2E/DX2 ! ! D8 D(11,1,6,5) -153.2226 -178.4113 -121.7357 estimate D2E/DX2 ! ! D9 D(11,1,6,7) 114.9073 116.8893 121.8964 estimate D2E/DX2 ! ! D10 D(11,1,6,16) -4.1825 -0.4672 0.6976 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -29.6417 1.6559 -57.5755 estimate D2E/DX2 ! ! D12 D(1,2,3,8) 59.1026 61.6669 58.7991 estimate D2E/DX2 ! ! D13 D(1,2,3,13) 179.3562 179.5933 179.9923 estimate D2E/DX2 ! ! D14 D(12,2,3,4) 155.3312 -178.4072 121.7358 estimate D2E/DX2 ! ! D15 D(12,2,3,8) -115.9245 -118.3961 -121.8896 estimate D2E/DX2 ! ! D16 D(12,2,3,13) 4.329 -0.4697 -0.6964 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 17.6028 -17.9768 55.04 estimate D2E/DX2 ! ! D18 D(2,3,4,14) 140.8265 103.9362 176.4745 estimate D2E/DX2 ! ! D19 D(2,3,4,15) -103.8693 -140.5183 -66.1223 estimate D2E/DX2 ! ! D20 D(8,3,4,5) -84.9785 -105.5159 -60.007 estimate D2E/DX2 ! ! D21 D(8,3,4,14) 38.2453 16.3971 61.4275 estimate D2E/DX2 ! ! D22 D(8,3,4,15) 153.5495 131.9427 178.8307 estimate D2E/DX2 ! ! D23 D(13,3,4,5) 170.975 163.9729 178.5499 estimate D2E/DX2 ! ! D24 D(13,3,4,14) -65.8013 -74.1141 -60.0156 estimate D2E/DX2 ! ! D25 D(13,3,4,15) 49.5029 41.4315 57.3876 estimate D2E/DX2 ! ! D26 D(2,3,8,7) -52.5679 -51.5001 -55.8776 estimate D2E/DX2 ! ! D27 D(2,3,8,9) -166.7744 -166.4271 -171.6014 estimate D2E/DX2 ! ! D28 D(2,3,8,19) 77.0907 85.1251 66.568 estimate D2E/DX2 ! ! D29 D(4,3,8,7) 65.6999 67.624 59.7049 estimate D2E/DX2 ! ! D30 D(4,3,8,9) -48.5066 -47.3029 -56.0189 estimate D2E/DX2 ! ! D31 D(4,3,8,19) -164.6414 -155.7508 -177.8495 estimate D2E/DX2 ! ! D32 D(13,3,8,7) 177.352 179.3767 -178.5206 estimate D2E/DX2 ! ! D33 D(13,3,8,9) 63.1455 64.4498 65.7557 estimate D2E/DX2 ! ! D34 D(13,3,8,19) -52.9893 -43.9981 -56.0749 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 14.2179 24.8409 -0.0033 estimate D2E/DX2 ! ! D36 D(3,4,5,17) -108.5164 -96.1392 -120.4092 estimate D2E/DX2 ! ! D37 D(3,4,5,18) 133.9836 147.6481 120.7773 estimate D2E/DX2 ! ! D38 D(14,4,5,6) -105.4057 -96.1515 -120.7895 estimate D2E/DX2 ! ! D39 D(14,4,5,17) 131.86 142.8683 118.8046 estimate D2E/DX2 ! ! D40 D(14,4,5,18) 14.36 26.6556 -0.0089 estimate D2E/DX2 ! ! D41 D(15,4,5,6) 135.7156 147.6424 120.3964 estimate D2E/DX2 ! ! D42 D(15,4,5,17) 12.9813 26.6622 -0.0094 estimate D2E/DX2 ! ! D43 D(15,4,5,18) -104.5187 -89.5505 -118.823 estimate D2E/DX2 ! ! D44 D(3,4,14,8) -39.9636 -42.48 -30.8143 estimate D2E/DX2 ! ! D45 D(5,4,14,8) 87.2556 82.6512 90.4148 estimate D2E/DX2 ! ! D46 D(15,4,14,8) -154.5273 -159.7664 -149.1274 estimate D2E/DX2 ! ! D47 D(4,5,6,1) -38.3306 -17.9679 -55.035 estimate D2E/DX2 ! ! D48 D(4,5,6,7) 59.6045 62.8009 60.0039 estimate D2E/DX2 ! ! D49 D(4,5,6,16) 169.4724 163.9755 -178.5496 estimate D2E/DX2 ! ! D50 D(17,5,6,1) 85.289 103.9371 66.1318 estimate D2E/DX2 ! ! D51 D(17,5,6,7) -176.7759 -175.2941 -178.8293 estimate D2E/DX2 ! ! D52 D(17,5,6,16) -66.908 -74.1195 -57.3828 estimate D2E/DX2 ! ! D53 D(18,5,6,1) -158.2295 -140.5142 -176.4648 estimate D2E/DX2 ! ! D54 D(18,5,6,7) -60.2944 -59.7454 -61.4259 estimate D2E/DX2 ! ! D55 D(18,5,6,16) 49.5736 41.4292 60.0206 estimate D2E/DX2 ! ! D56 D(1,6,7,8) 58.4111 55.4523 55.8781 estimate D2E/DX2 ! ! D57 D(1,6,7,10) 179.9319 -175.9623 171.5852 estimate D2E/DX2 ! ! D58 D(1,6,7,20) -62.62 -58.2674 -66.5716 estimate D2E/DX2 ! ! D59 D(5,6,7,8) -63.3823 -67.8012 -59.7002 estimate D2E/DX2 ! ! D60 D(5,6,7,10) 58.1385 60.7842 56.0069 estimate D2E/DX2 ! ! D61 D(5,6,7,20) 175.5866 178.4791 177.8501 estimate D2E/DX2 ! ! D62 D(16,6,7,8) -173.7531 -177.9887 178.5261 estimate D2E/DX2 ! ! D63 D(16,6,7,10) -52.2322 -49.4034 -65.7668 estimate D2E/DX2 ! ! D64 D(16,6,7,20) 65.2159 68.2916 56.0764 estimate D2E/DX2 ! ! D65 D(6,7,8,3) -2.2576 -2.014 -0.003 estimate D2E/DX2 ! ! D66 D(6,7,8,9) 120.0056 128.7406 121.3581 estimate D2E/DX2 ! ! D67 D(6,7,8,19) -80.8613 -51.2519 -121.5042 estimate D2E/DX2 ! ! D68 D(10,7,8,3) -123.4494 -130.7504 -121.3569 estimate D2E/DX2 ! ! D69 D(10,7,8,9) -1.1862 0.0041 0.0042 estimate D2E/DX2 ! ! D70 D(10,7,8,14) -64.239 -78.2841 -68.3705 estimate D2E/DX2 ! ! D71 D(10,7,8,19) 157.9469 -179.9884 117.142 estimate D2E/DX2 ! ! D72 D(20,7,8,3) 77.5894 49.2391 121.5018 estimate D2E/DX2 ! ! D73 D(20,7,8,9) -160.1474 179.9936 -117.1371 estimate D2E/DX2 ! ! D74 D(20,7,8,14) 136.7998 101.7054 174.4882 estimate D2E/DX2 ! ! D75 D(20,7,8,19) -1.0143 0.0012 0.0007 estimate D2E/DX2 ! ! D76 D(6,7,10,21) -124.7428 -136.4424 -119.6693 estimate D2E/DX2 ! ! D77 D(6,7,10,22) 43.5097 43.5472 61.4605 estimate D2E/DX2 ! ! D78 D(8,7,10,21) 3.1091 -0.0032 -0.7517 estimate D2E/DX2 ! ! D79 D(8,7,10,22) 171.3616 179.9864 -179.622 estimate D2E/DX2 ! ! D80 D(20,7,10,21) 163.5787 -179.9936 118.0348 estimate D2E/DX2 ! ! D81 D(20,7,10,22) -28.1689 -0.004 -60.8354 estimate D2E/DX2 ! ! D82 D(3,8,9,21) 108.898 107.108 119.6714 estimate D2E/DX2 ! ! D83 D(3,8,9,23) -61.3886 -72.8877 -61.4656 estimate D2E/DX2 ! ! D84 D(7,8,9,21) -1.1303 -0.0038 0.7444 estimate D2E/DX2 ! ! D85 D(7,8,9,23) -171.4169 -179.9996 179.6073 estimate D2E/DX2 ! ! D86 D(14,8,9,21) 83.5602 83.4415 93.5444 estimate D2E/DX2 ! ! D87 D(14,8,9,23) -86.7264 -96.5543 -87.5927 estimate D2E/DX2 ! ! D88 D(19,8,9,21) -162.9851 179.9893 -118.042 estimate D2E/DX2 ! ! D89 D(19,8,9,23) 26.7283 -0.0064 60.821 estimate D2E/DX2 ! ! D90 D(7,8,14,4) -68.4075 -67.0794 -71.1365 estimate D2E/DX2 ! ! D91 D(9,8,14,4) -175.6115 -176.4318 -173.17 estimate D2E/DX2 ! ! D92 D(19,8,14,4) 74.5712 62.4757 98.4619 estimate D2E/DX2 ! ! D93 D(8,9,21,10) 3.1645 0.0017 -1.2576 estimate D2E/DX2 ! ! D94 D(23,9,21,10) 175.0121 179.9979 179.6617 estimate D2E/DX2 ! ! D95 D(7,10,21,9) -3.8791 0.0007 1.2607 estimate D2E/DX2 ! ! D96 D(22,10,21,9) -174.088 -179.99 -179.6529 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016927 -1.564841 1.290733 2 6 0 0.010365 -0.152962 1.380036 3 6 0 1.260072 0.527429 1.150925 4 6 0 2.533263 -0.159289 1.480644 5 6 0 2.489049 -1.632557 1.649458 6 6 0 1.237026 -2.217211 1.133022 7 6 0 1.738973 -1.444898 -0.681345 8 6 0 1.829592 -0.019250 -0.805513 9 6 0 3.247821 0.288586 -1.226750 10 6 0 3.082422 -2.023044 -1.051196 11 1 0 -0.952221 -2.136399 1.318084 12 1 0 -0.910631 0.420832 1.537235 13 1 0 1.338758 1.632871 1.197349 14 1 0 3.203276 0.121388 0.673117 15 1 0 2.919055 0.280369 2.437313 16 1 0 1.317442 -3.323065 1.101489 17 1 0 2.615824 -1.917019 2.728019 18 1 0 3.348118 -2.082882 1.085355 19 1 0 1.043142 0.738293 -0.946467 20 1 0 0.826141 -2.060478 -0.690608 21 8 0 3.957783 -0.938411 -1.314355 22 8 0 3.549158 -3.143364 -0.977134 23 8 0 3.865633 1.330408 -1.333773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414964 0.000000 3 C 2.455171 1.441247 0.000000 4 C 2.918066 2.524911 1.483681 0.000000 5 C 2.532427 2.899252 2.534651 1.483567 0.000000 6 C 1.422272 2.413884 2.744795 2.456850 1.475157 7 C 2.643230 2.984372 2.734343 2.637779 2.455702 8 C 3.192606 2.846768 2.109707 2.396096 3.010735 9 C 4.520121 4.179883 3.108301 2.835695 3.541059 10 C 3.911592 4.341156 3.830824 3.191453 2.792509 11 H 1.096449 2.205545 3.466721 4.010484 3.493709 12 H 2.191431 1.096442 2.207385 3.492871 3.973264 13 H 3.474474 2.233205 1.109211 2.172311 3.491503 14 H 3.687075 3.281719 2.041864 1.086185 2.130654 15 H 3.652319 3.125074 2.113778 1.121317 2.113032 16 H 2.215333 3.440289 3.851238 3.410492 2.128556 17 H 3.020132 3.423065 3.209457 2.156937 1.122624 18 H 3.410875 3.866784 3.343345 2.126135 1.122053 19 H 3.381307 2.696957 2.119098 2.986131 3.801368 20 H 2.209555 2.931156 3.205745 3.353076 2.902463 21 O 4.793456 4.843426 3.937504 3.232384 3.379823 22 O 4.511310 5.198251 4.821128 3.997176 3.210196 23 O 5.508609 4.942493 3.688828 3.451862 4.424230 6 7 8 9 10 6 C 0.000000 7 C 2.034784 0.000000 8 C 2.989997 1.433911 0.000000 9 C 3.986331 2.362002 1.511151 0.000000 10 C 2.866007 1.508608 2.375949 2.324179 0.000000 11 H 2.198541 3.423217 4.090289 5.476959 4.680244 12 H 3.425652 3.927270 3.631936 4.994980 5.349484 13 H 3.851963 3.627992 2.642325 3.365692 4.632714 14 H 3.089773 2.536139 2.023149 1.907730 2.754351 15 H 3.281508 3.754353 3.434039 3.678793 4.183551 16 H 1.109222 2.623680 3.848915 4.710741 3.072339 17 H 2.129604 3.551835 4.087241 4.572124 3.809386 18 H 2.115898 2.473378 3.184317 3.313570 2.153840 19 H 3.618960 2.306684 1.101019 2.267467 3.434329 20 H 1.875905 1.101039 2.277439 3.416150 2.285220 21 O 3.876532 2.362276 2.373388 1.420296 1.418428 22 O 3.264425 2.499810 3.570217 3.454185 1.215913 23 O 5.057692 3.556777 2.499219 1.215951 3.455272 11 12 13 14 15 11 H 0.000000 12 H 2.566941 0.000000 13 H 4.412545 2.577656 0.000000 14 H 4.773021 4.214332 2.456792 0.000000 15 H 4.698959 3.936542 2.421594 1.794003 0.000000 16 H 2.570303 4.378464 4.956909 3.950206 4.163451 17 H 3.842784 4.395385 4.071311 2.953444 2.237180 18 H 4.306964 4.960818 4.225741 2.247159 2.756236 19 H 4.168155 3.175970 2.341709 2.769440 3.895987 20 H 2.683874 3.759862 4.179472 3.503006 4.432126 21 O 5.698512 5.803495 4.447408 2.375394 4.079141 22 O 5.152127 6.238210 5.694442 3.674448 4.876210 23 O 6.500985 5.646478 3.589312 2.434759 4.027367 16 17 18 19 20 16 H 0.000000 17 H 2.511645 0.000000 18 H 2.379487 1.806131 0.000000 19 H 4.556752 4.798527 4.171359 0.000000 20 H 2.246578 3.861419 3.084625 2.818807 0.000000 21 O 4.300498 4.370277 2.727657 3.382574 3.384564 22 O 3.055082 4.012878 2.327853 4.620424 2.944412 23 O 5.837687 5.348454 4.215513 2.909821 4.598943 21 22 23 21 O 0.000000 22 O 2.267711 0.000000 23 O 2.270772 4.499109 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.542737 0.458623 -0.607557 2 6 0 2.455540 -0.946906 -0.469685 3 6 0 1.312709 -1.502473 0.210369 4 6 0 0.643993 -0.712557 1.273459 5 6 0 0.920004 0.744502 1.315513 6 6 0 1.562860 1.227734 0.078860 7 6 0 -0.079961 0.561412 -0.919889 8 6 0 -0.356748 -0.845385 -0.899592 9 6 0 -1.718921 -1.008733 -0.266049 10 6 0 -1.273427 1.271440 -0.330483 11 1 0 3.308275 0.940946 -1.226844 12 1 0 3.194153 -1.607285 -0.939298 13 1 0 1.186214 -2.596961 0.338604 14 1 0 -0.414124 -0.905432 1.121851 15 1 0 0.950307 -1.144525 2.261855 16 1 0 1.580768 2.336747 0.066954 17 1 0 1.564417 1.005735 2.196861 18 1 0 -0.052665 1.288959 1.443906 19 1 0 0.068064 -1.667058 -1.496778 20 1 0 0.648559 1.090747 -1.553411 21 8 0 -2.196085 0.280283 0.091710 22 8 0 -1.472051 2.426971 -0.008392 23 8 0 -2.342699 -1.985730 0.101260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2987142 0.8559772 0.6333389 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7202442589 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.256404643287E-01 A.U. after 17 cycles NFock= 16 Conv=0.98D-08 -V/T= 1.0005 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56691 -1.45936 -1.45215 -1.37555 -1.21759 Alpha occ. eigenvalues -- -1.18742 -1.18512 -0.97184 -0.88870 -0.87815 Alpha occ. eigenvalues -- -0.83504 -0.80362 -0.67567 -0.67297 -0.66573 Alpha occ. eigenvalues -- -0.65197 -0.63184 -0.59156 -0.58305 -0.57338 Alpha occ. eigenvalues -- -0.56104 -0.55225 -0.54810 -0.52806 -0.52259 Alpha occ. eigenvalues -- -0.47377 -0.46167 -0.45472 -0.45062 -0.44194 Alpha occ. eigenvalues -- -0.43091 -0.42862 -0.36634 -0.32835 Alpha virt. eigenvalues -- -0.04537 -0.02165 0.02687 0.04415 0.06244 Alpha virt. eigenvalues -- 0.06802 0.08464 0.10017 0.11449 0.11975 Alpha virt. eigenvalues -- 0.12316 0.12585 0.13159 0.13456 0.14063 Alpha virt. eigenvalues -- 0.14348 0.14736 0.15232 0.15612 0.15789 Alpha virt. eigenvalues -- 0.16191 0.16725 0.17646 0.17902 0.18920 Alpha virt. eigenvalues -- 0.19407 0.22257 0.22372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156241 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148023 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.108243 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148602 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.146676 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.093414 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.225667 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.196130 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.665605 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.659586 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851856 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858891 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.860787 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.911817 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.908822 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861104 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.901313 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895372 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.815019 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.807737 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.272378 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.257698 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.249020 Mulliken charges: 1 1 C -0.156241 2 C -0.148023 3 C -0.108243 4 C -0.148602 5 C -0.146676 6 C -0.093414 7 C -0.225667 8 C -0.196130 9 C 0.334395 10 C 0.340414 11 H 0.148144 12 H 0.141109 13 H 0.139213 14 H 0.088183 15 H 0.091178 16 H 0.138896 17 H 0.098687 18 H 0.104628 19 H 0.184981 20 H 0.192263 21 O -0.272378 22 O -0.257698 23 O -0.249020 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008097 2 C -0.006913 3 C 0.030970 4 C 0.030760 5 C 0.056639 6 C 0.045482 7 C -0.033404 8 C -0.011149 9 C 0.334395 10 C 0.340414 21 O -0.272378 22 O -0.257698 23 O -0.249020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2315 Y= -0.7246 Z= -1.4878 Tot= 5.4870 N-N= 4.717202442589D+02 E-N=-8.454208040574D+02 KE=-4.713514798413D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026746453 0.026139721 0.015749864 2 6 0.033838812 -0.007009035 -0.013470139 3 6 -0.036298914 -0.021556112 0.021110326 4 6 0.001017199 0.023899415 0.047484314 5 6 0.004351375 -0.012113698 0.017577517 6 6 -0.018489160 -0.000344916 0.020552488 7 6 -0.005877739 0.004818224 -0.041673257 8 6 -0.021625050 -0.019966163 -0.022541469 9 6 -0.015949181 -0.022514797 0.015549297 10 6 -0.016246523 0.034316993 0.014757300 11 1 0.000463855 0.001611694 -0.001625595 12 1 0.000295361 0.000052680 -0.002852679 13 1 -0.006786824 -0.005455299 -0.004982491 14 1 0.036822321 0.006918057 0.008720347 15 1 0.003901858 0.004043681 0.004273076 16 1 -0.008099628 0.001612619 -0.008196927 17 1 -0.000059745 -0.000495625 0.002568293 18 1 0.007695057 -0.004520821 0.009659666 19 1 0.001989417 -0.008929788 -0.014895233 20 1 0.002505380 0.003652757 -0.035615076 21 8 -0.002359242 0.000141895 -0.011395645 22 8 0.006162474 -0.004048288 -0.010796186 23 8 0.006002444 -0.000253195 -0.009957790 ------------------------------------------------------------------- Cartesian Forces: Max 0.047484314 RMS 0.016655917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054553231 RMS 0.010015975 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00791 0.00873 0.01040 0.01127 0.01541 Eigenvalues --- 0.01703 0.01857 0.02066 0.02600 0.02918 Eigenvalues --- 0.03102 0.03322 0.03595 0.03816 0.04051 Eigenvalues --- 0.04362 0.05168 0.05342 0.05505 0.05711 Eigenvalues --- 0.06141 0.06511 0.06642 0.07037 0.07526 Eigenvalues --- 0.07799 0.08147 0.08575 0.08812 0.09061 Eigenvalues --- 0.10216 0.11807 0.13118 0.14849 0.15921 Eigenvalues --- 0.15991 0.18067 0.21339 0.24426 0.24594 Eigenvalues --- 0.26379 0.28952 0.29447 0.29961 0.31299 Eigenvalues --- 0.31356 0.31431 0.31472 0.32138 0.32682 Eigenvalues --- 0.32683 0.33561 0.33569 0.33668 0.34078 Eigenvalues --- 0.34079 0.36367 0.38772 0.40426 0.41460 Eigenvalues --- 0.41869 0.97199 0.972171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D83 D85 D87 D89 D94 1 0.45522 0.45505 0.45470 0.44557 -0.33356 D95 D96 D93 D80 D78 1 -0.08626 -0.07933 0.07250 0.07206 0.06640 QST in optimization variable space. Eigenvectors 1 and 18 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.02830 -0.02830 0.02541 0.05342 2 R2 0.04272 0.04272 0.00627 0.00873 3 R3 -0.00178 -0.00178 -0.00226 0.01040 4 R4 0.04462 0.04462 0.00164 0.01127 5 R5 -0.00178 -0.00178 -0.00608 0.01541 6 R6 0.01368 0.01368 0.00425 0.01703 7 R7 -0.29671 -0.29671 0.00374 0.01857 8 R8 0.00483 0.00483 -0.00170 0.02066 9 R9 -0.00262 -0.00262 -0.00033 0.02600 10 R10 0.00264 0.00264 0.00094 0.02918 11 R11 -0.00115 -0.00115 0.00301 0.03102 12 R12 0.01209 0.01209 0.00170 0.03322 13 R13 -0.00186 -0.00186 -0.00333 0.03595 14 R14 -0.00074 -0.00074 -0.00488 0.03816 15 R15 -0.26637 -0.26637 0.00427 0.04051 16 R16 0.00483 0.00483 0.00116 0.04362 17 R17 0.06361 0.06361 0.00409 0.05168 18 R18 -0.00375 -0.00375 -0.00425 0.00791 19 R19 0.01080 0.01080 -0.00061 0.05505 20 R20 -0.00366 -0.00366 0.02393 0.05711 21 R21 0.39844 0.39844 -0.00504 0.06141 22 R22 0.01080 0.01080 0.00766 0.06511 23 R23 0.00084 0.00084 0.00203 0.06642 24 R24 0.00214 0.00214 0.01111 0.07037 25 R25 0.00063 0.00063 0.01484 0.07526 26 R26 0.00212 0.00212 0.01414 0.07799 27 A1 -0.01639 -0.01639 0.00647 0.08147 28 A2 0.02206 0.02206 -0.00485 0.08575 29 A3 -0.00560 -0.00560 0.01613 0.08812 30 A4 -0.01360 -0.01360 0.01605 0.09061 31 A5 0.02036 0.02036 0.00791 0.10216 32 A6 -0.00694 -0.00694 -0.00115 0.11807 33 A7 -0.03214 -0.03214 0.01016 0.13118 34 A8 0.00042 0.00042 -0.00227 0.14849 35 A9 -0.02154 -0.02154 0.00011 0.15921 36 A10 0.12429 0.12429 0.00088 0.15991 37 A11 -0.01114 -0.01114 0.00588 0.18067 38 A12 0.01996 0.01996 0.01100 0.21339 39 A13 -0.00960 -0.00960 0.00687 0.24426 40 A14 0.00181 0.00181 0.00741 0.24594 41 A15 -0.00023 -0.00023 0.01727 0.26379 42 A16 0.00397 0.00397 0.01423 0.28952 43 A17 0.00307 0.00307 -0.01045 0.29447 44 A18 0.00140 0.00140 0.00105 0.29961 45 A19 -0.01063 -0.01063 0.00127 0.31299 46 A20 0.00643 0.00643 0.00141 0.31356 47 A21 -0.00070 -0.00070 0.00324 0.31431 48 A22 0.00223 0.00223 -0.00585 0.31472 49 A23 0.00065 0.00065 0.01530 0.32138 50 A24 0.00246 0.00246 -0.00243 0.32682 51 A25 -0.03120 -0.03120 -0.00258 0.32683 52 A26 0.02154 0.02154 -0.00318 0.33561 53 A27 -0.01940 -0.01940 -0.00109 0.33569 54 A28 0.10411 0.10411 -0.00544 0.33668 55 A29 -0.01317 -0.01317 -0.00059 0.34078 56 A30 0.00551 0.00551 -0.00018 0.34079 57 A31 -0.03161 -0.03161 -0.01314 0.36367 58 A32 0.00339 0.00339 -0.01709 0.38772 59 A33 0.15865 0.15865 -0.01910 0.40426 60 A34 -0.00894 -0.00894 0.00022 0.41460 61 A35 -0.03133 -0.03133 -0.00046 0.41869 62 A36 -0.01091 -0.01091 0.00189 0.97199 63 A37 0.04337 0.04337 0.00265 0.97217 64 A38 -0.04237 -0.04237 0.000001000.00000 65 A39 0.11397 0.11397 0.000001000.00000 66 A40 -0.00872 -0.00872 0.000001000.00000 67 A41 0.02279 0.02279 0.000001000.00000 68 A42 -0.02486 -0.02486 0.000001000.00000 69 A43 -0.03526 -0.03526 0.000001000.00000 70 A44 -0.01538 -0.01538 0.000001000.00000 71 A45 0.10825 0.10825 0.000001000.00000 72 A46 0.00493 0.00493 0.000001000.00000 73 A47 0.00937 0.00937 0.000001000.00000 74 A48 -0.01504 -0.01504 0.000001000.00000 75 A49 0.00488 0.00488 0.000001000.00000 76 A50 0.00919 0.00919 0.000001000.00000 77 A51 -0.01493 -0.01493 0.000001000.00000 78 A52 -0.16326 -0.16326 0.000001000.00000 79 A53 0.00785 0.00785 0.000001000.00000 80 D1 -0.01378 -0.01378 0.000001000.00000 81 D2 -0.01639 -0.01639 0.000001000.00000 82 D3 -0.01683 -0.01683 0.000001000.00000 83 D4 -0.01943 -0.01943 0.000001000.00000 84 D5 0.13781 0.13781 0.000001000.00000 85 D6 0.00569 0.00569 0.000001000.00000 86 D7 -0.00843 -0.00843 0.000001000.00000 87 D8 0.14120 0.14120 0.000001000.00000 88 D9 0.00909 0.00909 0.000001000.00000 89 D10 -0.00504 -0.00504 0.000001000.00000 90 D11 -0.14623 -0.14623 0.000001000.00000 91 D12 -0.00811 -0.00811 0.000001000.00000 92 D13 0.00483 0.00483 0.000001000.00000 93 D14 -0.14506 -0.14506 0.000001000.00000 94 D15 -0.00694 -0.00694 0.000001000.00000 95 D16 0.00599 0.00599 0.000001000.00000 96 D17 0.18156 0.18156 0.000001000.00000 97 D18 0.18198 0.18198 0.000001000.00000 98 D19 0.18432 0.18432 0.000001000.00000 99 D20 0.11271 0.11271 0.000001000.00000 100 D21 0.11313 0.11313 0.000001000.00000 101 D22 0.11547 0.11547 0.000001000.00000 102 D23 0.04063 0.04063 0.000001000.00000 103 D24 0.04105 0.04105 0.000001000.00000 104 D25 0.04339 0.04339 0.000001000.00000 105 D26 -0.01178 -0.01178 0.000001000.00000 106 D27 -0.01167 -0.01167 0.000001000.00000 107 D28 -0.04693 -0.04693 0.000001000.00000 108 D29 -0.01703 -0.01703 0.000001000.00000 109 D30 -0.01693 -0.01693 0.000001000.00000 110 D31 -0.05219 -0.05219 0.000001000.00000 111 D32 0.00193 0.00193 0.000001000.00000 112 D33 0.00203 0.00203 0.000001000.00000 113 D34 -0.03323 -0.03323 0.000001000.00000 114 D35 -0.06278 -0.06278 0.000001000.00000 115 D36 -0.06275 -0.06275 0.000001000.00000 116 D37 -0.06903 -0.06903 0.000001000.00000 117 D38 -0.06137 -0.06137 0.000001000.00000 118 D39 -0.06135 -0.06135 0.000001000.00000 119 D40 -0.06763 -0.06763 0.000001000.00000 120 D41 -0.06724 -0.06724 0.000001000.00000 121 D42 -0.06722 -0.06722 0.000001000.00000 122 D43 -0.07350 -0.07350 0.000001000.00000 123 D44 0.02877 0.02877 0.000001000.00000 124 D45 0.02058 0.02058 0.000001000.00000 125 D46 0.02754 0.02754 0.000001000.00000 126 D47 -0.09842 -0.09842 0.000001000.00000 127 D48 -0.00964 -0.00964 0.000001000.00000 128 D49 0.03388 0.03388 0.000001000.00000 129 D50 -0.09593 -0.09593 0.000001000.00000 130 D51 -0.00714 -0.00714 0.000001000.00000 131 D52 0.03637 0.03637 0.000001000.00000 132 D53 -0.09142 -0.09142 0.000001000.00000 133 D54 -0.00263 -0.00263 0.000001000.00000 134 D55 0.04089 0.04089 0.000001000.00000 135 D56 0.00299 0.00299 0.000001000.00000 136 D57 -0.02778 -0.02778 0.000001000.00000 137 D58 -0.02319 -0.02319 0.000001000.00000 138 D59 0.01929 0.01929 0.000001000.00000 139 D60 -0.01148 -0.01148 0.000001000.00000 140 D61 -0.00689 -0.00689 0.000001000.00000 141 D62 -0.00480 -0.00480 0.000001000.00000 142 D63 -0.03557 -0.03557 0.000001000.00000 143 D64 -0.03098 -0.03098 0.000001000.00000 144 D65 0.00481 0.00481 0.000001000.00000 145 D66 -0.02582 -0.02582 0.000001000.00000 146 D67 -0.18175 -0.18175 0.000001000.00000 147 D68 0.02957 0.02957 0.000001000.00000 148 D69 -0.00107 -0.00107 0.000001000.00000 149 D70 0.02798 0.02798 0.000001000.00000 150 D71 -0.15700 -0.15700 0.000001000.00000 151 D72 0.18038 0.18038 0.000001000.00000 152 D73 0.14975 0.14975 0.000001000.00000 153 D74 0.17880 0.17880 0.000001000.00000 154 D75 -0.00618 -0.00618 0.000001000.00000 155 D76 0.04286 0.04286 0.000001000.00000 156 D77 0.03575 0.03575 0.000001000.00000 157 D78 0.00057 0.00057 0.000001000.00000 158 D79 -0.00654 -0.00654 0.000001000.00000 159 D80 -0.14464 -0.14464 0.000001000.00000 160 D81 -0.15175 -0.15175 0.000001000.00000 161 D82 0.02756 0.02756 0.000001000.00000 162 D83 0.03464 0.03464 0.000001000.00000 163 D84 0.00122 0.00122 0.000001000.00000 164 D85 0.00831 0.00831 0.000001000.00000 165 D86 0.02032 0.02032 0.000001000.00000 166 D87 0.02740 0.02740 0.000001000.00000 167 D88 0.13938 0.13938 0.000001000.00000 168 D89 0.14646 0.14646 0.000001000.00000 169 D90 -0.00949 -0.00949 0.000001000.00000 170 D91 0.00824 0.00824 0.000001000.00000 171 D92 0.07728 0.07728 0.000001000.00000 172 D93 -0.00052 -0.00052 0.000001000.00000 173 D94 -0.00404 -0.00404 0.000001000.00000 174 D95 -0.00046 -0.00046 0.000001000.00000 175 D96 0.00256 0.00256 0.000001000.00000 RFO step: Lambda0=6.358015750D-02 Lambda=-2.93561671D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.173 Iteration 1 RMS(Cart)= 0.02671194 RMS(Int)= 0.00062913 Iteration 2 RMS(Cart)= 0.00063433 RMS(Int)= 0.00037196 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00037196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67389 -0.02813 0.00000 0.00617 0.00632 2.68022 R2 2.68770 -0.02037 0.00000 -0.02291 -0.02280 2.66490 R3 2.07199 -0.00128 0.00000 0.00049 0.00049 2.07247 R4 2.72356 -0.04372 0.00000 -0.02920 -0.02918 2.69438 R5 2.07198 -0.00063 0.00000 0.00064 0.00064 2.07261 R6 2.80375 0.00557 0.00000 -0.00295 -0.00243 2.80132 R7 3.98677 0.02244 0.00000 0.15619 0.15565 4.14242 R8 2.09611 -0.00613 0.00000 -0.00361 -0.00361 2.09249 R9 2.80353 0.01379 0.00000 0.00689 0.00710 2.81063 R10 2.05259 0.02540 0.00000 0.00539 0.00641 2.05900 R11 2.11898 0.00657 0.00000 0.00216 0.00216 2.12114 R12 2.78764 0.01945 0.00000 0.00125 0.00146 2.78910 R13 2.12145 0.00259 0.00000 0.00147 0.00147 2.12292 R14 2.12037 0.00285 0.00000 0.00104 0.00104 2.12142 R15 3.84518 0.04414 0.00000 0.15487 0.15470 3.99988 R16 2.09613 -0.00196 0.00000 -0.00260 -0.00260 2.09352 R17 2.70970 -0.02393 0.00000 -0.03308 -0.03333 2.67637 R18 2.85086 -0.01628 0.00000 -0.00209 -0.00206 2.84879 R19 2.08066 -0.00382 0.00000 -0.00565 -0.00565 2.07501 R20 2.85566 -0.01130 0.00000 -0.00101 -0.00099 2.85467 R21 3.82320 0.05455 0.00000 -0.13408 -0.13452 3.68868 R22 2.08062 -0.00566 0.00000 -0.00609 -0.00609 2.07454 R23 2.68397 -0.01293 0.00000 -0.00345 -0.00352 2.68045 R24 2.29782 0.00371 0.00000 -0.00061 -0.00061 2.29720 R25 2.68044 -0.01127 0.00000 -0.00301 -0.00308 2.67736 R26 2.29774 0.00544 0.00000 -0.00045 -0.00045 2.29729 A1 2.03496 0.00975 0.00000 0.01022 0.00993 2.04488 A2 2.13533 -0.00592 0.00000 -0.01181 -0.01167 2.12366 A3 2.11266 -0.00391 0.00000 0.00143 0.00156 2.11422 A4 2.06889 0.00649 0.00000 0.00732 0.00700 2.07589 A5 2.11184 -0.00299 0.00000 -0.00963 -0.00946 2.10238 A6 2.09913 -0.00359 0.00000 0.00228 0.00243 2.10156 A7 2.08318 0.00232 0.00000 0.01626 0.01521 2.09839 A8 1.83295 -0.00861 0.00000 -0.00577 -0.00568 1.82727 A9 2.12391 0.00024 0.00000 0.00671 0.00629 2.13020 A10 1.42477 0.01584 0.00000 -0.04485 -0.04475 1.38002 A11 1.97262 -0.00341 0.00000 0.00618 0.00550 1.97812 A12 1.85241 -0.00311 0.00000 -0.01183 -0.01153 1.84088 A13 2.04806 -0.00398 0.00000 0.00004 -0.00104 2.04701 A14 1.81782 -0.00411 0.00000 -0.00080 0.00003 1.81785 A15 1.87902 0.00236 0.00000 0.00222 0.00262 1.88164 A16 1.93863 -0.00070 0.00000 -0.00377 -0.00368 1.93495 A17 1.87815 0.00317 0.00000 0.00266 0.00286 1.88101 A18 1.89731 0.00375 0.00000 -0.00037 -0.00079 1.89652 A19 1.95956 -0.01352 0.00000 0.00339 0.00337 1.96293 A20 1.93648 0.00461 0.00000 -0.00195 -0.00186 1.93462 A21 1.89497 0.00392 0.00000 0.00094 0.00084 1.89581 A22 1.90897 0.00637 0.00000 -0.00103 -0.00114 1.90783 A23 1.89098 0.00442 0.00000 0.00294 0.00306 1.89404 A24 1.87010 -0.00550 0.00000 -0.00452 -0.00452 1.86558 A25 2.12667 -0.00745 0.00000 0.00887 0.00791 2.13458 A26 1.71355 -0.01159 0.00000 -0.01433 -0.01402 1.69953 A27 2.12276 0.00503 0.00000 0.00734 0.00702 2.12978 A28 1.52314 0.02154 0.00000 -0.03235 -0.03228 1.49086 A29 1.92149 -0.00019 0.00000 0.01013 0.00973 1.93123 A30 1.91258 -0.00368 0.00000 -0.00647 -0.00644 1.90614 A31 2.06028 -0.01334 0.00000 0.00433 0.00421 2.06449 A32 1.86797 0.00523 0.00000 0.00228 0.00207 1.87004 A33 1.14920 0.01720 0.00000 -0.05637 -0.05585 1.09335 A34 1.87918 0.00061 0.00000 0.00322 0.00321 1.88239 A35 2.22375 -0.00601 0.00000 0.01252 0.01171 2.23545 A36 2.11996 0.00193 0.00000 0.00393 0.00311 2.12307 A37 1.73176 0.00746 0.00000 -0.01519 -0.01498 1.71678 A38 2.04774 0.00311 0.00000 0.02007 0.01945 2.06719 A39 1.31564 0.00077 0.00000 -0.04823 -0.04767 1.26798 A40 1.86083 -0.00108 0.00000 0.00330 0.00332 1.86415 A41 1.61955 0.01174 0.00000 -0.00588 -0.00630 1.61325 A42 2.27840 -0.00419 0.00000 0.00858 0.00692 2.28533 A43 1.10664 0.00680 0.00000 0.02395 0.02505 1.13170 A44 2.08808 0.00078 0.00000 0.00678 0.00684 2.09492 A45 2.13026 -0.00508 0.00000 -0.05023 -0.05090 2.07936 A46 1.88635 0.00436 0.00000 0.00027 0.00027 1.88662 A47 2.31301 0.00676 0.00000 -0.00145 -0.00153 2.31147 A48 2.07234 -0.00979 0.00000 0.00393 0.00386 2.07620 A49 1.87760 0.00519 0.00000 0.00089 0.00089 1.87849 A50 2.31856 0.00694 0.00000 -0.00132 -0.00141 2.31715 A51 2.07027 -0.01068 0.00000 0.00378 0.00369 2.07397 A52 1.67756 -0.00194 0.00000 0.07499 0.07597 1.75353 A53 1.91843 -0.00890 0.00000 -0.00716 -0.00721 1.91122 D1 0.12469 -0.00252 0.00000 0.00149 0.00159 0.12628 D2 -3.10436 -0.00393 0.00000 0.00116 0.00134 -3.10302 D3 -2.99387 0.00157 0.00000 0.00948 0.00937 -2.98450 D4 0.06027 0.00016 0.00000 0.00915 0.00912 0.06939 D5 0.49007 0.01134 0.00000 -0.05277 -0.05300 0.43707 D6 -1.11337 -0.00578 0.00000 -0.00681 -0.00695 -1.12031 D7 3.09131 0.00547 0.00000 0.00899 0.00876 3.10007 D8 -2.67424 0.00728 0.00000 -0.06085 -0.06092 -2.73516 D9 2.00551 -0.00985 0.00000 -0.01488 -0.01487 1.99064 D10 -0.07300 0.00141 0.00000 0.00092 0.00084 -0.07216 D11 -0.51734 -0.00683 0.00000 0.06343 0.06380 -0.45355 D12 1.03154 0.00759 0.00000 0.01166 0.01157 1.04311 D13 3.13036 -0.00396 0.00000 -0.00487 -0.00477 3.12558 D14 2.71104 -0.00546 0.00000 0.06438 0.06467 2.77571 D15 -2.02326 0.00896 0.00000 0.01261 0.01244 -2.01082 D16 0.07556 -0.00258 0.00000 -0.00393 -0.00390 0.07165 D17 0.30723 0.00373 0.00000 -0.07933 -0.07958 0.22764 D18 2.45789 -0.00294 0.00000 -0.08481 -0.08499 2.37290 D19 -1.81286 0.00039 0.00000 -0.08466 -0.08474 -1.89760 D20 -1.48315 0.00506 0.00000 -0.04793 -0.04758 -1.53074 D21 0.66751 -0.00162 0.00000 -0.05341 -0.05299 0.61452 D22 2.67994 0.00172 0.00000 -0.05326 -0.05274 2.62720 D23 2.98408 0.00193 0.00000 -0.01679 -0.01669 2.96738 D24 -1.14845 -0.00475 0.00000 -0.02227 -0.02210 -1.17055 D25 0.86399 -0.00141 0.00000 -0.02211 -0.02185 0.84214 D26 -0.91748 0.00181 0.00000 0.00494 0.00467 -0.91281 D27 -2.91076 -0.00294 0.00000 0.00247 0.00248 -2.90829 D28 1.34549 -0.00405 0.00000 0.01717 0.01738 1.36286 D29 1.14668 0.00798 0.00000 0.01180 0.01133 1.15801 D30 -0.84660 0.00323 0.00000 0.00933 0.00914 -0.83746 D31 -2.87353 0.00212 0.00000 0.02402 0.02404 -2.84949 D32 3.09538 0.00857 0.00000 0.00741 0.00727 3.10264 D33 1.10210 0.00382 0.00000 0.00494 0.00507 1.10717 D34 -0.92484 0.00271 0.00000 0.01964 0.01997 -0.90486 D35 0.24815 0.00050 0.00000 0.03049 0.03048 0.27863 D36 -1.89397 -0.00144 0.00000 0.03082 0.03091 -1.86306 D37 2.33845 0.00021 0.00000 0.03688 0.03697 2.37542 D38 -1.83968 0.00953 0.00000 0.03459 0.03419 -1.80548 D39 2.30139 0.00760 0.00000 0.03493 0.03462 2.33601 D40 0.25063 0.00925 0.00000 0.04099 0.04068 0.29131 D41 2.36868 0.00342 0.00000 0.03557 0.03552 2.40420 D42 0.22657 0.00148 0.00000 0.03591 0.03594 0.26251 D43 -1.82420 0.00313 0.00000 0.04197 0.04200 -1.78219 D44 -0.69750 0.00718 0.00000 -0.00664 -0.00549 -0.70299 D45 1.52290 -0.00093 0.00000 -0.00942 -0.00899 1.51391 D46 -2.69701 0.00486 0.00000 -0.00862 -0.00816 -2.70517 D47 -0.66900 -0.00362 0.00000 0.03750 0.03745 -0.63155 D48 1.04029 -0.00420 0.00000 0.00089 0.00086 1.04115 D49 2.95785 -0.00014 0.00000 -0.01722 -0.01739 2.94046 D50 1.48857 -0.00247 0.00000 0.03659 0.03657 1.52514 D51 -3.08532 -0.00304 0.00000 -0.00002 -0.00002 -3.08534 D52 -1.16776 0.00102 0.00000 -0.01812 -0.01827 -1.18604 D53 -2.76163 -0.00308 0.00000 0.03228 0.03226 -2.72937 D54 -1.05233 -0.00365 0.00000 -0.00433 -0.00433 -1.05667 D55 0.86522 0.00041 0.00000 -0.02243 -0.02258 0.84264 D56 1.01947 -0.00270 0.00000 0.00245 0.00245 1.02192 D57 3.14040 -0.00679 0.00000 0.01153 0.01133 -3.13145 D58 -1.09292 -0.00455 0.00000 0.00874 0.00862 -1.08430 D59 -1.10623 0.00221 0.00000 -0.00153 -0.00149 -1.10772 D60 1.01471 -0.00188 0.00000 0.00755 0.00739 1.02210 D61 3.06456 0.00036 0.00000 0.00477 0.00468 3.06925 D62 -3.03256 -0.00509 0.00000 -0.00009 -0.00007 -3.03263 D63 -0.91162 -0.00918 0.00000 0.00899 0.00881 -0.90281 D64 1.13823 -0.00693 0.00000 0.00621 0.00610 1.14434 D65 -0.03940 -0.00394 0.00000 -0.00558 -0.00525 -0.04465 D66 2.09449 0.00250 0.00000 0.01104 0.01075 2.10524 D67 -1.41130 -0.01125 0.00000 0.07070 0.07077 -1.34052 D68 -2.15460 -0.00212 0.00000 -0.01424 -0.01361 -2.16821 D69 -0.02070 0.00432 0.00000 0.00239 0.00239 -0.01831 D70 -1.12118 -0.00655 0.00000 -0.02057 -0.02159 -1.14277 D71 2.75669 -0.00943 0.00000 0.06204 0.06241 2.81910 D72 1.35419 0.00728 0.00000 -0.07210 -0.07171 1.28248 D73 -2.79510 0.01372 0.00000 -0.05547 -0.05571 -2.85081 D74 2.38761 0.00285 0.00000 -0.07843 -0.07969 2.30792 D75 -0.01770 -0.00003 0.00000 0.00418 0.00431 -0.01339 D76 -2.17717 0.00848 0.00000 -0.01454 -0.01433 -2.19150 D77 0.75939 0.01590 0.00000 0.00623 0.00642 0.76581 D78 0.05426 -0.00415 0.00000 -0.00572 -0.00575 0.04852 D79 2.99082 0.00327 0.00000 0.01505 0.01500 3.00583 D80 2.85499 -0.01487 0.00000 0.05018 0.05002 2.90501 D81 -0.49164 -0.00744 0.00000 0.07095 0.07077 -0.42087 D82 1.90063 0.00712 0.00000 -0.00461 -0.00462 1.89601 D83 -1.07143 -0.00162 0.00000 -0.02522 -0.02525 -1.09668 D84 -0.01973 -0.00296 0.00000 0.00180 0.00182 -0.01791 D85 -2.99179 -0.01170 0.00000 -0.01880 -0.01881 -3.01060 D86 1.45840 0.01371 0.00000 0.00147 0.00146 1.45986 D87 -1.51366 0.00497 0.00000 -0.01914 -0.01917 -1.53283 D88 -2.84463 0.01019 0.00000 -0.05062 -0.05048 -2.89510 D89 0.46650 0.00145 0.00000 -0.07123 -0.07111 0.39539 D90 -1.19394 -0.00650 0.00000 -0.00302 -0.00302 -1.19695 D91 -3.06500 0.00140 0.00000 -0.00722 -0.00724 -3.07224 D92 1.30151 -0.00441 0.00000 -0.04250 -0.04165 1.25986 D93 0.05523 -0.00006 0.00000 -0.00586 -0.00587 0.04936 D94 3.05454 0.00891 0.00000 0.01088 0.01096 3.06550 D95 -0.06770 0.00269 0.00000 0.00740 0.00739 -0.06031 D96 -3.03841 -0.00559 0.00000 -0.00927 -0.00932 -3.04773 Item Value Threshold Converged? Maximum Force 0.054553 0.000450 NO RMS Force 0.010016 0.000300 NO Maximum Displacement 0.101363 0.001800 NO RMS Displacement 0.026769 0.001200 NO Predicted change in Energy= 6.274798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024643 -1.573521 1.301106 2 6 0 -0.002333 -0.158415 1.393739 3 6 0 1.233254 0.526263 1.200200 4 6 0 2.517950 -0.159946 1.476178 5 6 0 2.476730 -1.634923 1.662924 6 6 0 1.217055 -2.230151 1.175805 7 6 0 1.761713 -1.424990 -0.704425 8 6 0 1.858381 -0.017542 -0.829251 9 6 0 3.276520 0.287190 -1.251176 10 6 0 3.100403 -2.014364 -1.069322 11 1 0 -0.966350 -2.135601 1.296760 12 1 0 -0.933785 0.404626 1.529037 13 1 0 1.306842 1.630158 1.246188 14 1 0 3.149636 0.106487 0.629325 15 1 0 2.955204 0.291117 2.406377 16 1 0 1.296347 -3.334449 1.136319 17 1 0 2.621839 -1.905266 2.743615 18 1 0 3.330257 -2.092170 1.094891 19 1 0 1.080479 0.751577 -0.921347 20 1 0 0.853298 -2.040446 -0.663114 21 8 0 3.982812 -0.939634 -1.340664 22 8 0 3.551940 -3.141114 -1.002907 23 8 0 3.889584 1.329623 -1.374619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418310 0.000000 3 C 2.449812 1.425803 0.000000 4 C 2.914383 2.521631 1.482394 0.000000 5 C 2.528151 2.897980 2.535955 1.487323 0.000000 6 C 1.410205 2.413812 2.756569 2.463392 1.475928 7 C 2.689848 3.019662 2.777455 2.631969 2.481866 8 C 3.241183 2.902375 2.192072 2.402147 3.034668 9 C 4.568814 4.236155 3.200209 2.865976 3.581363 10 C 3.947048 4.374721 3.884812 3.202763 2.828094 11 H 1.096706 2.201817 3.454432 4.009458 3.498507 12 H 2.188963 1.096779 2.195219 3.498001 3.976091 13 H 3.469788 2.221419 1.107300 2.173511 3.493287 14 H 3.653733 3.254137 2.043192 1.089575 2.133925 15 H 3.684833 3.158250 2.115483 1.122461 2.119266 16 H 2.207495 3.440934 3.861756 3.418375 2.135183 17 H 3.032285 3.429275 3.197285 2.159474 1.123403 18 H 3.401011 3.864566 3.356293 2.130425 1.122606 19 H 3.400982 2.712967 2.138942 2.940294 3.784621 20 H 2.201581 2.916297 3.194417 3.299078 2.865385 21 O 4.841535 4.895778 4.020562 3.269302 3.431217 22 O 4.534068 5.222380 4.866173 4.012774 3.245203 23 O 5.559579 5.002507 3.785653 3.496747 4.473405 6 7 8 9 10 6 C 0.000000 7 C 2.116648 0.000000 8 C 3.054043 1.416275 0.000000 9 C 4.058156 2.350561 1.510629 0.000000 10 C 2.938394 1.507516 2.363800 2.315435 0.000000 11 H 2.188796 3.457171 4.121310 5.510339 4.706540 12 H 3.419493 3.949880 3.679122 5.046785 5.373794 13 H 3.861994 3.653180 2.706761 3.452538 4.675573 14 H 3.081134 2.459805 1.951965 1.893419 2.717690 15 H 3.300343 3.747870 3.430390 3.671641 4.173345 16 H 1.107845 2.692756 3.896308 4.768384 3.140397 17 H 2.130023 3.586009 4.112388 4.603675 3.844401 18 H 2.119247 2.478507 3.189486 3.341897 2.177775 19 H 3.647931 2.290978 1.097797 2.268708 3.428181 20 H 1.884125 1.098048 2.264935 3.411115 2.283674 21 O 3.955687 2.360859 2.371709 1.418434 1.416798 22 O 3.320892 2.497817 3.557387 3.448299 1.215674 23 O 5.130210 3.544698 2.497612 1.215628 3.449386 11 12 13 14 15 11 H 0.000000 12 H 2.551032 0.000000 13 H 4.398966 2.569503 0.000000 14 H 4.734318 4.191981 2.469409 0.000000 15 H 4.743290 3.988339 2.419952 1.797166 0.000000 16 H 2.565692 4.371315 4.965833 3.941036 4.184446 17 H 3.875763 4.410585 4.058414 2.965795 2.246989 18 H 4.301565 4.960295 4.239437 2.254655 2.746037 19 H 4.176758 3.190928 2.349756 2.664984 3.847124 20 H 2.676056 3.738659 4.162267 3.398954 4.390441 21 O 5.734156 5.849372 4.522880 2.381052 4.075665 22 O 5.168604 6.253379 5.732707 3.656903 4.874374 23 O 6.536370 5.705412 3.691815 2.461580 4.030817 16 17 18 19 20 16 H 0.000000 17 H 2.526439 0.000000 18 H 2.383644 1.804184 0.000000 19 H 4.579978 4.781899 4.148930 0.000000 20 H 2.260242 3.840809 3.037858 2.813128 0.000000 21 O 4.368945 4.412032 2.772381 3.385197 3.385959 22 O 3.114701 4.053250 2.355883 4.611705 2.934212 23 O 5.897733 5.388092 4.256759 2.903560 4.591583 21 22 23 21 O 0.000000 22 O 2.268534 0.000000 23 O 2.271425 4.498851 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.559568 0.458289 -0.621591 2 6 0 2.474915 -0.950772 -0.483814 3 6 0 1.368932 -1.509839 0.221282 4 6 0 0.665363 -0.715674 1.256553 5 6 0 0.955702 0.741982 1.311976 6 6 0 1.617653 1.232214 0.087290 7 6 0 -0.112348 0.544069 -0.919562 8 6 0 -0.396244 -0.843234 -0.894501 9 6 0 -1.754631 -0.999594 -0.252367 10 6 0 -1.291882 1.268062 -0.321951 11 1 0 3.304986 0.929439 -1.273615 12 1 0 3.202547 -1.602814 -0.982128 13 1 0 1.243816 -2.602885 0.346621 14 1 0 -0.390856 -0.893655 1.056805 15 1 0 0.920417 -1.154165 2.257847 16 1 0 1.634029 2.339781 0.068628 17 1 0 1.593414 0.988976 2.203240 18 1 0 -0.012395 1.295709 1.440108 19 1 0 0.047315 -1.678444 -1.452030 20 1 0 0.643766 1.069947 -1.517435 21 8 0 -2.224222 0.290326 0.104771 22 8 0 -1.478270 2.429379 -0.014603 23 8 0 -2.386159 -1.975319 0.103840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3023287 0.8347336 0.6215713 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2462864022 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000347 -0.003053 0.001519 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.215447410545E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0005 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 0.036921581 -0.000909820 0.012366204 2 6 0.044070266 0.018736462 -0.012196087 3 6 -0.054242234 -0.022023318 0.042065387 4 6 0.001003608 0.021821196 0.041423289 5 6 0.002718334 -0.010032132 0.009086631 6 6 -0.037502561 -0.004749287 0.044602101 7 6 0.001133121 0.027238034 -0.061074354 8 6 -0.014959018 -0.038241406 -0.043759518 9 6 -0.013176554 -0.018172000 0.011973340 10 6 -0.013768542 0.029434886 0.015461781 11 1 0.000303394 0.001440272 -0.002457822 12 1 0.000023607 0.000096345 -0.003065326 13 1 -0.006144580 -0.004694695 -0.005316464 14 1 0.036045133 0.006901557 0.011356067 15 1 0.002863577 0.003795308 0.003094277 16 1 -0.007455701 0.001586906 -0.007802012 17 1 -0.001172617 -0.000642884 0.001928371 18 1 0.007004572 -0.003889115 0.008746616 19 1 0.001817047 -0.005962822 -0.008430262 20 1 0.002860717 0.002224803 -0.027689952 21 8 -0.000775970 -0.000129809 -0.010737957 22 8 0.006161635 -0.003338605 -0.010376872 23 8 0.006271185 -0.000489877 -0.009197439 ------------------------------------------------------------------- Cartesian Forces: Max 0.061074354 RMS 0.020194644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060530795 RMS 0.010502510 Search for a saddle point. Step number 2 out of a maximum of 138 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 --- -0.04023 0.00793 0.00896 0.01020 0.01101 Eigenvalues --- 0.01499 0.01724 0.01877 0.02051 0.02420 Eigenvalues --- 0.02762 0.02966 0.03105 0.03435 0.03533 Eigenvalues --- 0.04044 0.04359 0.04551 0.05137 0.05491 Eigenvalues --- 0.06123 0.06326 0.06554 0.06775 0.07356 Eigenvalues --- 0.07822 0.07931 0.08617 0.08816 0.09095 Eigenvalues --- 0.10202 0.12201 0.13212 0.15143 0.15920 Eigenvalues --- 0.15986 0.18121 0.21321 0.24530 0.24681 Eigenvalues --- 0.26483 0.28912 0.29182 0.29941 0.31285 Eigenvalues --- 0.31300 0.31357 0.31431 0.32056 0.32681 Eigenvalues --- 0.32683 0.33536 0.33568 0.33611 0.34077 Eigenvalues --- 0.34078 0.36124 0.38412 0.39516 0.41101 Eigenvalues --- 0.41454 0.97199 0.972151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R21 R7 R15 D19 D18 1 0.41303 -0.29600 -0.26594 0.18666 0.18511 D17 D74 D67 D72 A52 1 0.18369 0.18012 -0.17802 0.17491 -0.17036 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02713 -0.02713 0.00510 -0.04023 2 R2 0.04279 0.04279 -0.00048 0.00793 3 R3 -0.00185 -0.00185 0.00633 0.00896 4 R4 0.04661 0.04661 -0.00332 0.01020 5 R5 -0.00183 -0.00183 0.00324 0.01101 6 R6 0.01154 0.01154 0.00310 0.01499 7 R7 -0.29600 -0.29600 -0.00148 0.01724 8 R8 0.00473 0.00473 0.00261 0.01877 9 R9 -0.00654 -0.00654 -0.00005 0.02051 10 R10 -0.00148 -0.00148 0.01058 0.02420 11 R11 -0.00097 -0.00097 0.00495 0.02762 12 R12 0.00907 0.00907 -0.00186 0.02966 13 R13 -0.00181 -0.00181 0.01415 0.03105 14 R14 -0.00067 -0.00067 -0.01466 0.03435 15 R15 -0.26594 -0.26594 0.00258 0.03533 16 R16 0.00486 0.00486 0.00124 0.04044 17 R17 0.06467 0.06467 0.01081 0.04359 18 R18 -0.00495 -0.00495 0.03529 0.04551 19 R19 0.01088 0.01088 0.01094 0.05137 20 R20 -0.00435 -0.00435 -0.00558 0.05491 21 R21 0.41303 0.41303 -0.00225 0.06123 22 R22 0.01082 0.01082 0.00091 0.06326 23 R23 0.00195 0.00195 0.00744 0.06554 24 R24 0.00222 0.00222 0.00979 0.06775 25 R25 0.00157 0.00157 -0.00615 0.07356 26 R26 0.00221 0.00221 0.00242 0.07822 27 A1 -0.01740 -0.01740 -0.00499 0.07931 28 A2 0.02290 0.02290 -0.00387 0.08617 29 A3 -0.00550 -0.00550 0.01568 0.08816 30 A4 -0.01255 -0.01255 -0.00862 0.09095 31 A5 0.01969 0.01969 0.00560 0.10202 32 A6 -0.00781 -0.00781 -0.00022 0.12201 33 A7 -0.02802 -0.02802 0.01046 0.13212 34 A8 -0.00109 -0.00109 -0.00230 0.15143 35 A9 -0.01641 -0.01641 -0.00021 0.15920 36 A10 0.12703 0.12703 0.00045 0.15986 37 A11 -0.01156 -0.01156 0.00478 0.18121 38 A12 0.01766 0.01766 0.00863 0.21321 39 A13 -0.00442 -0.00442 0.00709 0.24530 40 A14 -0.00264 -0.00264 0.00739 0.24681 41 A15 -0.00218 -0.00218 0.01683 0.26483 42 A16 0.00486 0.00486 0.00776 0.28912 43 A17 0.00141 0.00141 -0.01460 0.29182 44 A18 0.00330 0.00330 0.00105 0.29941 45 A19 -0.01103 -0.01103 -0.00330 0.31285 46 A20 0.00755 0.00755 0.00023 0.31300 47 A21 -0.00149 -0.00149 0.00129 0.31357 48 A22 0.00352 0.00352 0.00258 0.31431 49 A23 -0.00019 -0.00019 0.01157 0.32056 50 A24 0.00210 0.00210 -0.00240 0.32681 51 A25 -0.02482 -0.02482 -0.00234 0.32683 52 A26 0.01838 0.01838 -0.00274 0.33536 53 A27 -0.01447 -0.01447 -0.00083 0.33568 54 A28 0.10822 0.10822 -0.00502 0.33611 55 A29 -0.01708 -0.01708 -0.00027 0.34077 56 A30 0.00397 0.00397 0.00017 0.34078 57 A31 -0.03192 -0.03192 -0.02042 0.36124 58 A32 -0.00053 -0.00053 -0.02117 0.38412 59 A33 0.15309 0.15309 -0.00825 0.39516 60 A34 -0.00759 -0.00759 -0.00736 0.41101 61 A35 -0.02421 -0.02421 -0.00026 0.41454 62 A36 -0.00803 -0.00803 0.00204 0.97199 63 A37 0.04307 0.04307 0.00233 0.97215 64 A38 -0.04620 -0.04620 0.000001000.00000 65 A39 0.10747 0.10747 0.000001000.00000 66 A40 -0.00903 -0.00903 0.000001000.00000 67 A41 0.02439 0.02439 0.000001000.00000 68 A42 -0.01489 -0.01489 0.000001000.00000 69 A43 -0.04642 -0.04642 0.000001000.00000 70 A44 -0.01378 -0.01378 0.000001000.00000 71 A45 0.10694 0.10694 0.000001000.00000 72 A46 0.00412 0.00412 0.000001000.00000 73 A47 0.01038 0.01038 0.000001000.00000 74 A48 -0.01633 -0.01633 0.000001000.00000 75 A49 0.00329 0.00329 0.000001000.00000 76 A50 0.01060 0.01060 0.000001000.00000 77 A51 -0.01652 -0.01652 0.000001000.00000 78 A52 -0.17036 -0.17036 0.000001000.00000 79 A53 0.00895 0.00895 0.000001000.00000 80 D1 -0.01081 -0.01081 0.000001000.00000 81 D2 -0.01994 -0.01994 0.000001000.00000 82 D3 -0.01081 -0.01081 0.000001000.00000 83 D4 -0.01994 -0.01994 0.000001000.00000 84 D5 0.13948 0.13948 0.000001000.00000 85 D6 0.00220 0.00220 0.000001000.00000 86 D7 -0.01020 -0.01020 0.000001000.00000 87 D8 0.14001 0.14001 0.000001000.00000 88 D9 0.00272 0.00272 0.000001000.00000 89 D10 -0.00967 -0.00967 0.000001000.00000 90 D11 -0.15134 -0.15134 0.000001000.00000 91 D12 -0.00846 -0.00846 0.000001000.00000 92 D13 0.00370 0.00370 0.000001000.00000 93 D14 -0.14364 -0.14364 0.000001000.00000 94 D15 -0.00075 -0.00075 0.000001000.00000 95 D16 0.01141 0.01141 0.000001000.00000 96 D17 0.18369 0.18369 0.000001000.00000 97 D18 0.18511 0.18511 0.000001000.00000 98 D19 0.18666 0.18666 0.000001000.00000 99 D20 0.11186 0.11186 0.000001000.00000 100 D21 0.11328 0.11328 0.000001000.00000 101 D22 0.11483 0.11483 0.000001000.00000 102 D23 0.04059 0.04059 0.000001000.00000 103 D24 0.04201 0.04201 0.000001000.00000 104 D25 0.04356 0.04356 0.000001000.00000 105 D26 -0.01084 -0.01084 0.000001000.00000 106 D27 -0.00963 -0.00963 0.000001000.00000 107 D28 -0.04657 -0.04657 0.000001000.00000 108 D29 -0.01524 -0.01524 0.000001000.00000 109 D30 -0.01403 -0.01403 0.000001000.00000 110 D31 -0.05097 -0.05097 0.000001000.00000 111 D32 -0.00088 -0.00088 0.000001000.00000 112 D33 0.00033 0.00033 0.000001000.00000 113 D34 -0.03662 -0.03662 0.000001000.00000 114 D35 -0.06105 -0.06105 0.000001000.00000 115 D36 -0.06326 -0.06326 0.000001000.00000 116 D37 -0.06924 -0.06924 0.000001000.00000 117 D38 -0.05821 -0.05821 0.000001000.00000 118 D39 -0.06041 -0.06041 0.000001000.00000 119 D40 -0.06640 -0.06640 0.000001000.00000 120 D41 -0.06588 -0.06588 0.000001000.00000 121 D42 -0.06808 -0.06808 0.000001000.00000 122 D43 -0.07407 -0.07407 0.000001000.00000 123 D44 0.02529 0.02529 0.000001000.00000 124 D45 0.02103 0.02103 0.000001000.00000 125 D46 0.02764 0.02764 0.000001000.00000 126 D47 -0.10230 -0.10230 0.000001000.00000 127 D48 -0.01228 -0.01228 0.000001000.00000 128 D49 0.03135 0.03135 0.000001000.00000 129 D50 -0.09769 -0.09769 0.000001000.00000 130 D51 -0.00767 -0.00767 0.000001000.00000 131 D52 0.03596 0.03596 0.000001000.00000 132 D53 -0.09338 -0.09338 0.000001000.00000 133 D54 -0.00335 -0.00335 0.000001000.00000 134 D55 0.04028 0.04028 0.000001000.00000 135 D56 0.00665 0.00665 0.000001000.00000 136 D57 -0.02628 -0.02628 0.000001000.00000 137 D58 -0.02284 -0.02284 0.000001000.00000 138 D59 0.02082 0.02082 0.000001000.00000 139 D60 -0.01211 -0.01211 0.000001000.00000 140 D61 -0.00867 -0.00867 0.000001000.00000 141 D62 0.00174 0.00174 0.000001000.00000 142 D63 -0.03119 -0.03119 0.000001000.00000 143 D64 -0.02774 -0.02774 0.000001000.00000 144 D65 0.00299 0.00299 0.000001000.00000 145 D66 -0.03195 -0.03195 0.000001000.00000 146 D67 -0.17802 -0.17802 0.000001000.00000 147 D68 0.03269 0.03269 0.000001000.00000 148 D69 -0.00225 -0.00225 0.000001000.00000 149 D70 0.03790 0.03790 0.000001000.00000 150 D71 -0.14832 -0.14832 0.000001000.00000 151 D72 0.17491 0.17491 0.000001000.00000 152 D73 0.13998 0.13998 0.000001000.00000 153 D74 0.18012 0.18012 0.000001000.00000 154 D75 -0.00610 -0.00610 0.000001000.00000 155 D76 0.04853 0.04853 0.000001000.00000 156 D77 0.02886 0.02886 0.000001000.00000 157 D78 0.00386 0.00386 0.000001000.00000 158 D79 -0.01581 -0.01581 0.000001000.00000 159 D80 -0.13078 -0.13078 0.000001000.00000 160 D81 -0.15045 -0.15045 0.000001000.00000 161 D82 0.02369 0.02369 0.000001000.00000 162 D83 0.04047 0.04047 0.000001000.00000 163 D84 -0.00013 -0.00013 0.000001000.00000 164 D85 0.01665 0.01665 0.000001000.00000 165 D86 0.01651 0.01651 0.000001000.00000 166 D87 0.03329 0.03329 0.000001000.00000 167 D88 0.12719 0.12719 0.000001000.00000 168 D89 0.14397 0.14397 0.000001000.00000 169 D90 -0.01011 -0.01011 0.000001000.00000 170 D91 0.00681 0.00681 0.000001000.00000 171 D92 0.07247 0.07247 0.000001000.00000 172 D93 0.00297 0.00297 0.000001000.00000 173 D94 -0.00879 -0.00879 0.000001000.00000 174 D95 -0.00458 -0.00458 0.000001000.00000 175 D96 0.00888 0.00888 0.000001000.00000 RFO step: Lambda0=6.361336411D-04 Lambda=-3.86990926D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.492 Iteration 1 RMS(Cart)= 0.03937391 RMS(Int)= 0.00034986 Iteration 2 RMS(Cart)= 0.00030391 RMS(Int)= 0.00020567 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00020567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68022 -0.00760 0.00000 0.00956 0.00949 2.68970 R2 2.66490 -0.03338 0.00000 -0.03286 -0.03281 2.63209 R3 2.07247 -0.00099 0.00000 -0.00026 -0.00026 2.07222 R4 2.69438 -0.05419 0.00000 -0.04759 -0.04771 2.64667 R5 2.07261 -0.00035 0.00000 0.00020 0.00020 2.07281 R6 2.80132 0.00505 0.00000 0.00741 0.00678 2.80810 R7 4.14242 0.03840 0.00000 0.15891 0.15927 4.30169 R8 2.09249 -0.00531 0.00000 -0.00415 -0.00415 2.08835 R9 2.81063 0.01271 0.00000 0.01679 0.01650 2.82713 R10 2.05900 0.02702 0.00000 0.02116 0.02068 2.07968 R11 2.12114 0.00520 0.00000 0.00327 0.00327 2.12441 R12 2.78910 0.01447 0.00000 0.01077 0.01034 2.79944 R13 2.12292 0.00186 0.00000 0.00123 0.00123 2.12415 R14 2.12142 0.00248 0.00000 0.00178 0.00178 2.12320 R15 3.99988 0.06053 0.00000 0.19271 0.19286 4.19275 R16 2.09352 -0.00184 0.00000 -0.00202 -0.00202 2.09151 R17 2.67637 -0.03132 0.00000 -0.03746 -0.03704 2.63933 R18 2.84879 -0.01219 0.00000 -0.00508 -0.00507 2.84372 R19 2.07501 -0.00466 0.00000 -0.00554 -0.00554 2.06947 R20 2.85467 -0.00639 0.00000 -0.00092 -0.00091 2.85376 R21 3.68868 0.05335 0.00000 0.12427 0.12479 3.81347 R22 2.07454 -0.00476 0.00000 -0.00452 -0.00452 2.07002 R23 2.68045 -0.01206 0.00000 -0.00814 -0.00816 2.67229 R24 2.29720 0.00368 0.00000 0.00062 0.00062 2.29782 R25 2.67736 -0.01047 0.00000 -0.00687 -0.00689 2.67047 R26 2.29729 0.00482 0.00000 0.00078 0.00078 2.29807 A1 2.04488 0.00850 0.00000 0.00923 0.00922 2.05410 A2 2.12366 -0.00519 0.00000 -0.00766 -0.00770 2.11596 A3 2.11422 -0.00341 0.00000 -0.00196 -0.00200 2.11223 A4 2.07589 0.00561 0.00000 0.00474 0.00454 2.08042 A5 2.10238 -0.00262 0.00000 -0.00404 -0.00395 2.09842 A6 2.10156 -0.00308 0.00000 -0.00089 -0.00078 2.10077 A7 2.09839 0.00277 0.00000 0.00551 0.00560 2.10399 A8 1.82727 -0.00642 0.00000 -0.00393 -0.00390 1.82337 A9 2.13020 -0.00031 0.00000 -0.00591 -0.00603 2.12417 A10 1.38002 0.01211 0.00000 0.01279 0.01253 1.39255 A11 1.97812 -0.00267 0.00000 0.00344 0.00346 1.98158 A12 1.84088 -0.00318 0.00000 -0.01182 -0.01183 1.82905 A13 2.04701 -0.00451 0.00000 -0.01103 -0.01078 2.03624 A14 1.81785 -0.00170 0.00000 0.00660 0.00620 1.82405 A15 1.88164 0.00119 0.00000 -0.00045 -0.00033 1.88131 A16 1.93495 -0.00102 0.00000 -0.00401 -0.00406 1.93089 A17 1.88101 0.00366 0.00000 0.00737 0.00721 1.88822 A18 1.89652 0.00276 0.00000 0.00211 0.00234 1.89886 A19 1.96293 -0.01033 0.00000 0.00230 0.00199 1.96491 A20 1.93462 0.00390 0.00000 -0.00290 -0.00281 1.93182 A21 1.89581 0.00316 0.00000 0.00527 0.00529 1.90110 A22 1.90783 0.00378 0.00000 -0.00639 -0.00623 1.90160 A23 1.89404 0.00425 0.00000 0.00880 0.00878 1.90282 A24 1.86558 -0.00448 0.00000 -0.00720 -0.00721 1.85837 A25 2.13458 -0.00594 0.00000 -0.01057 -0.01041 2.12417 A26 1.69953 -0.00978 0.00000 -0.00547 -0.00537 1.69416 A27 2.12978 0.00384 0.00000 -0.00239 -0.00256 2.12722 A28 1.49086 0.01657 0.00000 0.01540 0.01514 1.50600 A29 1.93123 0.00068 0.00000 0.01318 0.01325 1.94447 A30 1.90614 -0.00280 0.00000 -0.00954 -0.00954 1.89661 A31 2.06449 -0.01141 0.00000 -0.02177 -0.02164 2.04285 A32 1.87004 0.00408 0.00000 0.00884 0.00894 1.87899 A33 1.09335 0.01373 0.00000 0.02309 0.02291 1.11626 A34 1.88239 0.00125 0.00000 -0.00041 -0.00046 1.88193 A35 2.23545 -0.00491 0.00000 0.00177 0.00201 2.23746 A36 2.12307 0.00153 0.00000 -0.00462 -0.00485 2.11822 A37 1.71678 0.00609 0.00000 0.00185 0.00218 1.71897 A38 2.06719 0.00325 0.00000 0.00880 0.00886 2.07605 A39 1.26798 -0.00041 0.00000 -0.00078 -0.00112 1.26686 A40 1.86415 -0.00003 0.00000 0.00316 0.00306 1.86721 A41 1.61325 0.01097 0.00000 0.00998 0.01033 1.62358 A42 2.28533 -0.00339 0.00000 -0.00631 -0.00653 2.27879 A43 1.13170 0.00786 0.00000 0.03865 0.03804 1.16973 A44 2.09492 0.00038 0.00000 -0.00033 -0.00012 2.09480 A45 2.07936 -0.00685 0.00000 -0.02352 -0.02349 2.05587 A46 1.88662 0.00369 0.00000 0.00368 0.00364 1.89025 A47 2.31147 0.00717 0.00000 0.00694 0.00675 2.31822 A48 2.07620 -0.00985 0.00000 -0.00677 -0.00696 2.06924 A49 1.87849 0.00519 0.00000 0.00774 0.00759 1.88608 A50 2.31715 0.00699 0.00000 0.00624 0.00596 2.32312 A51 2.07397 -0.01091 0.00000 -0.00780 -0.00810 2.06587 A52 1.75353 -0.00048 0.00000 0.02302 0.02290 1.77643 A53 1.91122 -0.00991 0.00000 -0.01278 -0.01269 1.89852 D1 0.12628 -0.00189 0.00000 -0.00974 -0.00979 0.11649 D2 -3.10302 -0.00315 0.00000 -0.01221 -0.01234 -3.11536 D3 -2.98450 0.00180 0.00000 0.00447 0.00452 -2.97998 D4 0.06939 0.00055 0.00000 0.00201 0.00197 0.07136 D5 0.43707 0.00846 0.00000 0.00712 0.00713 0.44420 D6 -1.12031 -0.00437 0.00000 -0.00647 -0.00619 -1.12651 D7 3.10007 0.00498 0.00000 0.01111 0.01125 3.11132 D8 -2.73516 0.00475 0.00000 -0.00713 -0.00726 -2.74242 D9 1.99064 -0.00807 0.00000 -0.02071 -0.02058 1.97006 D10 -0.07216 0.00127 0.00000 -0.00314 -0.00313 -0.07529 D11 -0.45355 -0.00451 0.00000 0.00430 0.00426 -0.44929 D12 1.04311 0.00674 0.00000 0.01835 0.01806 1.06117 D13 3.12558 -0.00330 0.00000 -0.00484 -0.00493 3.12065 D14 2.77571 -0.00328 0.00000 0.00693 0.00698 2.78268 D15 -2.01082 0.00797 0.00000 0.02098 0.02078 -1.99004 D16 0.07165 -0.00207 0.00000 -0.00221 -0.00221 0.06944 D17 0.22764 0.00265 0.00000 -0.00014 -0.00013 0.22752 D18 2.37290 -0.00286 0.00000 -0.00719 -0.00737 2.36552 D19 -1.89760 -0.00001 0.00000 -0.00185 -0.00190 -1.89950 D20 -1.53074 0.00359 0.00000 -0.00222 -0.00219 -1.53293 D21 0.61452 -0.00191 0.00000 -0.00926 -0.00944 0.60508 D22 2.62720 0.00093 0.00000 -0.00393 -0.00396 2.62324 D23 2.96738 0.00195 0.00000 0.00596 0.00604 2.97342 D24 -1.17055 -0.00355 0.00000 -0.00108 -0.00121 -1.17176 D25 0.84214 -0.00071 0.00000 0.00425 0.00427 0.84640 D26 -0.91281 0.00225 0.00000 0.00383 0.00409 -0.90872 D27 -2.90829 -0.00305 0.00000 -0.00479 -0.00474 -2.91303 D28 1.36286 -0.00301 0.00000 -0.00327 -0.00331 1.35955 D29 1.15801 0.00795 0.00000 0.01232 0.01260 1.17061 D30 -0.83746 0.00265 0.00000 0.00370 0.00376 -0.83370 D31 -2.84949 0.00269 0.00000 0.00522 0.00519 -2.84430 D32 3.10264 0.00817 0.00000 0.01990 0.02002 3.12266 D33 1.10717 0.00286 0.00000 0.01129 0.01119 1.11836 D34 -0.90486 0.00291 0.00000 0.01280 0.01262 -0.89225 D35 0.27863 0.00019 0.00000 -0.00027 -0.00032 0.27831 D36 -1.86306 -0.00017 0.00000 0.00851 0.00840 -1.85466 D37 2.37542 0.00113 0.00000 0.01575 0.01560 2.39103 D38 -1.80548 0.00658 0.00000 0.00215 0.00241 -1.80307 D39 2.33601 0.00622 0.00000 0.01094 0.01113 2.34714 D40 0.29131 0.00752 0.00000 0.01818 0.01833 0.30964 D41 2.40420 0.00157 0.00000 -0.00262 -0.00249 2.40171 D42 0.26251 0.00122 0.00000 0.00617 0.00623 0.26874 D43 -1.78219 0.00251 0.00000 0.01341 0.01343 -1.76876 D44 -0.70299 0.00479 0.00000 0.00147 0.00187 -0.70112 D45 1.51391 -0.00250 0.00000 -0.01010 -0.00968 1.50423 D46 -2.70517 0.00306 0.00000 -0.00215 -0.00183 -2.70700 D47 -0.63155 -0.00218 0.00000 0.00074 0.00078 -0.63077 D48 1.04115 -0.00327 0.00000 0.00409 0.00393 1.04508 D49 2.94046 -0.00009 0.00000 0.00017 0.00018 2.94064 D50 1.52514 -0.00160 0.00000 -0.00605 -0.00597 1.51917 D51 -3.08534 -0.00268 0.00000 -0.00270 -0.00282 -3.08817 D52 -1.18604 0.00050 0.00000 -0.00661 -0.00657 -1.19261 D53 -2.72937 -0.00251 0.00000 -0.01323 -0.01313 -2.74250 D54 -1.05667 -0.00359 0.00000 -0.00988 -0.00999 -1.06665 D55 0.84264 -0.00041 0.00000 -0.01379 -0.01373 0.82890 D56 1.02192 -0.00248 0.00000 0.00351 0.00342 1.02534 D57 -3.13145 -0.00543 0.00000 -0.00496 -0.00495 -3.13639 D58 -1.08430 -0.00433 0.00000 -0.01206 -0.01185 -1.09615 D59 -1.10772 0.00168 0.00000 0.01252 0.01231 -1.09542 D60 1.02210 -0.00127 0.00000 0.00404 0.00394 1.02604 D61 3.06925 -0.00017 0.00000 -0.00306 -0.00296 3.06628 D62 -3.03263 -0.00459 0.00000 -0.00631 -0.00635 -3.03899 D63 -0.90281 -0.00754 0.00000 -0.01479 -0.01472 -0.91753 D64 1.14434 -0.00644 0.00000 -0.02188 -0.02162 1.12271 D65 -0.04465 -0.00343 0.00000 -0.00740 -0.00730 -0.05195 D66 2.10524 0.00294 0.00000 0.00438 0.00472 2.10996 D67 -1.34052 -0.00843 0.00000 -0.00854 -0.00826 -1.34878 D68 -2.16821 -0.00182 0.00000 -0.00344 -0.00366 -2.17187 D69 -0.01831 0.00455 0.00000 0.00834 0.00836 -0.00996 D70 -1.14277 -0.00714 0.00000 -0.03504 -0.03449 -1.17726 D71 2.81910 -0.00682 0.00000 -0.00458 -0.00462 2.81448 D72 1.28248 0.00524 0.00000 0.00906 0.00887 1.29135 D73 -2.85081 0.01162 0.00000 0.02084 0.02089 -2.82992 D74 2.30792 -0.00008 0.00000 -0.02254 -0.02196 2.28596 D75 -0.01339 0.00024 0.00000 0.00792 0.00791 -0.00549 D76 -2.19150 0.00617 0.00000 0.00294 0.00270 -2.18880 D77 0.76581 0.01343 0.00000 0.04369 0.04356 0.80936 D78 0.04852 -0.00444 0.00000 -0.01841 -0.01846 0.03005 D79 3.00583 0.00282 0.00000 0.02234 0.02239 3.02822 D80 2.90501 -0.01233 0.00000 -0.02864 -0.02857 2.87643 D81 -0.42087 -0.00507 0.00000 0.01211 0.01228 -0.40859 D82 1.89601 0.00619 0.00000 0.01366 0.01408 1.91009 D83 -1.09668 -0.00122 0.00000 -0.01774 -0.01742 -1.11410 D84 -0.01791 -0.00305 0.00000 0.00467 0.00461 -0.01330 D85 -3.01060 -0.01047 0.00000 -0.02673 -0.02689 -3.03749 D86 1.45986 0.01240 0.00000 0.02807 0.02799 1.48785 D87 -1.53283 0.00499 0.00000 -0.00333 -0.00351 -1.53635 D88 -2.89510 0.00761 0.00000 0.01724 0.01737 -2.87773 D89 0.39539 0.00020 0.00000 -0.01416 -0.01413 0.38126 D90 -1.19695 -0.00572 0.00000 -0.00863 -0.00820 -1.20515 D91 -3.07224 0.00038 0.00000 -0.00337 -0.00349 -3.07573 D92 1.25986 -0.00525 0.00000 -0.02558 -0.02475 1.23511 D93 0.04936 -0.00015 0.00000 -0.01709 -0.01688 0.03248 D94 3.06550 0.00760 0.00000 0.01058 0.01061 3.07611 D95 -0.06031 0.00291 0.00000 0.02203 0.02185 -0.03846 D96 -3.04773 -0.00508 0.00000 -0.01351 -0.01344 -3.06117 Item Value Threshold Converged? Maximum Force 0.060531 0.000450 NO RMS Force 0.010503 0.000300 NO Maximum Displacement 0.185504 0.001800 NO RMS Displacement 0.039432 0.001200 NO Predicted change in Energy=-3.610243D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015637 -1.576530 1.330272 2 6 0 0.005303 -0.155795 1.413581 3 6 0 1.218702 0.521154 1.237614 4 6 0 2.509642 -0.153964 1.530583 5 6 0 2.463886 -1.637314 1.719685 6 6 0 1.205760 -2.236326 1.216847 7 6 0 1.776185 -1.416148 -0.764207 8 6 0 1.875274 -0.027160 -0.871901 9 6 0 3.289792 0.282213 -1.300815 10 6 0 3.111466 -2.003311 -1.134045 11 1 0 -0.961404 -2.131204 1.312214 12 1 0 -0.930616 0.404522 1.528704 13 1 0 1.279141 1.623994 1.274331 14 1 0 3.157361 0.108793 0.680549 15 1 0 2.933548 0.305929 2.464716 16 1 0 1.272149 -3.340343 1.175638 17 1 0 2.586625 -1.903197 2.804920 18 1 0 3.332269 -2.100696 1.177882 19 1 0 1.096245 0.737926 -0.959471 20 1 0 0.870018 -2.030643 -0.741047 21 8 0 3.995198 -0.937777 -1.418048 22 8 0 3.560332 -3.133047 -1.101071 23 8 0 3.901897 1.323431 -1.441293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423330 0.000000 3 C 2.435663 1.400557 0.000000 4 C 2.905314 2.507072 1.485981 0.000000 5 C 2.510652 2.886734 2.538082 1.496055 0.000000 6 C 1.392841 2.410065 2.757588 2.476847 1.481399 7 C 2.761013 3.076894 2.840988 2.719766 2.586807 8 C 3.290236 2.955802 2.276354 2.488057 3.107310 9 C 4.615561 4.283418 3.284833 2.969124 3.672890 10 C 4.004219 4.421761 3.947182 3.298866 2.949083 11 H 1.096570 2.201599 3.434156 4.000665 3.484620 12 H 2.191148 1.096883 2.172074 3.485295 3.965881 13 H 3.452960 2.193103 1.105105 2.177368 3.498298 14 H 3.651078 3.246970 2.058826 1.100518 2.146998 15 H 3.678085 3.145266 2.119622 1.124190 2.133505 16 H 2.189370 3.435529 3.862364 3.436624 2.148612 17 H 3.008831 3.413571 3.194549 2.165567 1.124053 18 H 3.392116 3.860946 3.368209 2.142634 1.123549 19 H 3.440336 2.760483 2.211147 2.998921 3.832765 20 H 2.298035 2.984160 3.247822 3.372031 2.958096 21 O 4.903882 4.954683 4.109739 3.393474 3.560848 22 O 4.595838 5.275010 4.930098 4.111507 3.375807 23 O 5.606997 5.051917 3.875529 3.599044 4.563515 6 7 8 9 10 6 C 0.000000 7 C 2.218705 0.000000 8 C 3.113122 1.396676 0.000000 9 C 4.126118 2.337388 1.510145 0.000000 10 C 3.035244 1.504831 2.345647 2.298528 0.000000 11 H 2.171807 3.509591 4.152602 5.543029 4.752769 12 H 3.411075 3.987362 3.717832 5.082616 5.406138 13 H 3.861445 3.693935 2.772723 3.531922 4.723879 14 H 3.097732 2.514043 2.018002 1.993343 2.784931 15 H 3.317452 3.838096 3.516234 3.782419 4.279640 16 H 1.106779 2.778413 3.941237 4.829763 3.241200 17 H 2.130666 3.692249 4.188621 4.703990 3.975038 18 H 2.131186 2.581030 3.259447 3.438604 2.324487 19 H 3.687076 2.267263 1.095405 2.266239 3.406754 20 H 1.997093 1.095116 2.245352 3.393810 2.275805 21 O 4.050909 2.362280 2.370987 1.414113 1.413153 22 O 3.423574 2.498879 3.540970 3.431776 1.216088 23 O 5.196800 3.533043 2.501101 1.215954 3.433132 11 12 13 14 15 11 H 0.000000 12 H 2.545137 0.000000 13 H 4.372984 2.536699 0.000000 14 H 4.730836 4.185497 2.485181 0.000000 15 H 4.736932 3.977135 2.427216 1.808924 0.000000 16 H 2.543507 4.358995 4.965323 3.961777 4.209188 17 H 3.855991 4.396053 4.061194 2.981073 2.261931 18 H 4.295882 4.956953 4.254169 2.271514 2.758036 19 H 4.198378 3.226506 2.410070 2.708076 3.909906 20 H 2.753198 3.784717 4.193507 3.439486 4.471537 21 O 5.783295 5.894808 4.603101 2.490259 4.213046 22 O 5.222426 6.292752 5.785828 3.721032 4.993420 23 O 6.570236 5.746169 3.787321 2.555757 4.150893 16 17 18 19 20 16 H 0.000000 17 H 2.539251 0.000000 18 H 2.404334 1.800624 0.000000 19 H 4.606724 4.833985 4.198316 0.000000 20 H 2.355994 3.941684 3.122480 2.786370 0.000000 21 O 4.462569 4.555170 2.920737 3.379675 3.379266 22 O 3.234525 4.209205 2.512247 4.590883 2.929625 23 O 5.959420 5.492850 4.348471 2.906313 4.575199 21 22 23 21 O 0.000000 22 O 2.260264 0.000000 23 O 2.263252 4.482479 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.564477 0.488946 -0.654496 2 6 0 2.490113 -0.927473 -0.535783 3 6 0 1.438775 -1.497804 0.192896 4 6 0 0.765240 -0.731059 1.272986 5 6 0 1.050110 0.736411 1.332670 6 6 0 1.660127 1.248716 0.083684 7 6 0 -0.181774 0.545537 -0.933957 8 6 0 -0.441317 -0.826413 -0.900849 9 6 0 -1.781545 -1.005689 -0.228400 10 6 0 -1.350645 1.250921 -0.300959 11 1 0 3.279327 0.965724 -1.335773 12 1 0 3.198010 -1.565150 -1.079291 13 1 0 1.329963 -2.592769 0.295206 14 1 0 -0.308240 -0.911416 1.110965 15 1 0 1.064811 -1.186903 2.255974 16 1 0 1.674521 2.355250 0.065387 17 1 0 1.730335 0.974055 2.195406 18 1 0 0.089292 1.286671 1.523472 19 1 0 -0.002817 -1.648466 -1.476920 20 1 0 0.537807 1.083693 -1.559954 21 8 0 -2.270588 0.270577 0.134506 22 8 0 -1.558794 2.411425 -0.003004 23 8 0 -2.404915 -1.988658 0.123345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2958036 0.8008307 0.6060202 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.0216252024 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.003227 -0.010298 -0.005022 Ang= -1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.113391008512E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9998 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 0.033031586 -0.010617433 0.005577710 2 6 0.034418155 0.022525019 -0.010766919 3 6 -0.043222135 -0.016506475 0.046242395 4 6 -0.001015005 0.017101091 0.022390825 5 6 0.000870262 -0.006549734 -0.002352321 6 6 -0.032634397 -0.006108266 0.049172317 7 6 0.003146149 0.027092519 -0.052963714 8 6 -0.007294104 -0.034351474 -0.042901448 9 6 -0.010456796 -0.011430891 0.011688290 10 6 -0.009425978 0.018759371 0.016952738 11 1 -0.000778491 0.001591751 -0.002981881 12 1 -0.001248844 -0.000433632 -0.003041127 13 1 -0.004208217 -0.002969523 -0.006306736 14 1 0.027750643 0.004412090 0.011007758 15 1 0.001781548 0.002660419 0.000923659 16 1 -0.005580877 0.001951311 -0.008355481 17 1 -0.001838821 -0.000399884 0.001151829 18 1 0.003954745 -0.002427283 0.003851494 19 1 0.001776794 -0.003357837 -0.001703335 20 1 0.002438874 0.001159266 -0.014827048 21 8 -0.000600379 0.000385394 -0.007773733 22 8 0.004511871 -0.001929413 -0.007772447 23 8 0.004623415 -0.000556384 -0.007212825 ------------------------------------------------------------------- Cartesian Forces: Max 0.052963714 RMS 0.017459869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045593694 RMS 0.007623762 Search for a saddle point. Step number 3 out of a maximum of 138 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 --- -0.03180 0.00774 0.00829 0.01020 0.01042 Eigenvalues --- 0.01333 0.01731 0.01896 0.02059 0.02332 Eigenvalues --- 0.02788 0.02960 0.03106 0.03492 0.03735 Eigenvalues --- 0.04060 0.04341 0.05114 0.05228 0.05815 Eigenvalues --- 0.06221 0.06449 0.06632 0.07145 0.07662 Eigenvalues --- 0.07793 0.08017 0.08667 0.08953 0.10037 Eigenvalues --- 0.11083 0.12306 0.13387 0.15395 0.15942 Eigenvalues --- 0.16028 0.18595 0.21705 0.24723 0.24799 Eigenvalues --- 0.26827 0.29174 0.29476 0.29938 0.31300 Eigenvalues --- 0.31316 0.31357 0.31452 0.32641 0.32681 Eigenvalues --- 0.32851 0.33568 0.33586 0.33630 0.34078 Eigenvalues --- 0.34096 0.36263 0.38376 0.39609 0.41360 Eigenvalues --- 0.41458 0.97199 0.972171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R21 R7 R15 D19 D18 1 0.43404 -0.27744 -0.24376 0.18847 0.18637 D17 D74 D67 D72 A52 1 0.18511 0.17922 -0.17920 0.17627 -0.17000 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02572 -0.02572 -0.00267 -0.03180 2 R2 0.03892 0.03892 -0.00196 0.00774 3 R3 -0.00190 -0.00190 0.00654 0.00829 4 R4 0.04128 0.04128 0.00476 0.01020 5 R5 -0.00182 -0.00182 -0.00251 0.01042 6 R6 0.01237 0.01237 0.00880 0.01333 7 R7 -0.27744 -0.27744 0.00183 0.01731 8 R8 0.00423 0.00423 -0.00203 0.01896 9 R9 -0.00444 -0.00444 0.00005 0.02059 10 R10 0.00008 0.00008 0.00602 0.02332 11 R11 -0.00055 -0.00055 0.00219 0.02788 12 R12 0.01034 0.01034 0.00401 0.02960 13 R13 -0.00167 -0.00167 -0.00438 0.03106 14 R14 -0.00044 -0.00044 -0.00089 0.03492 15 R15 -0.24376 -0.24376 -0.00117 0.03735 16 R16 0.00464 0.00464 -0.00023 0.04060 17 R17 0.06016 0.06016 0.00398 0.04341 18 R18 -0.00560 -0.00560 -0.00401 0.05114 19 R19 0.01025 0.01025 0.01161 0.05228 20 R20 -0.00449 -0.00449 -0.00930 0.05815 21 R21 0.43404 0.43404 -0.00295 0.06221 22 R22 0.01033 0.01033 0.00016 0.06449 23 R23 0.00065 0.00065 0.00158 0.06632 24 R24 0.00232 0.00232 0.00442 0.07145 25 R25 0.00052 0.00052 0.00717 0.07662 26 R26 0.00234 0.00234 -0.00167 0.07793 27 A1 -0.01670 -0.01670 -0.00437 0.08017 28 A2 0.02229 0.02229 0.00055 0.08667 29 A3 -0.00569 -0.00569 -0.00001 0.08953 30 A4 -0.01216 -0.01216 -0.00795 0.10037 31 A5 0.01930 0.01930 0.02142 0.11083 32 A6 -0.00793 -0.00793 0.00480 0.12306 33 A7 -0.02820 -0.02820 -0.01013 0.13387 34 A8 -0.00128 -0.00128 -0.00503 0.15395 35 A9 -0.01607 -0.01607 -0.00107 0.15942 36 A10 0.13038 0.13038 0.00171 0.16028 37 A11 -0.01086 -0.01086 -0.00509 0.18595 38 A12 0.01473 0.01473 0.00728 0.21705 39 A13 -0.00511 -0.00511 -0.00532 0.24723 40 A14 -0.00253 -0.00253 0.00549 0.24799 41 A15 -0.00294 -0.00294 0.01233 0.26827 42 A16 0.00499 0.00499 -0.00312 0.29174 43 A17 0.00189 0.00189 0.01297 0.29476 44 A18 0.00405 0.00405 0.00165 0.29938 45 A19 -0.01090 -0.01090 0.00091 0.31300 46 A20 0.00672 0.00672 -0.00156 0.31316 47 A21 -0.00016 -0.00016 0.00113 0.31357 48 A22 0.00317 0.00317 0.00133 0.31452 49 A23 0.00062 0.00062 0.00285 0.32641 50 A24 0.00113 0.00113 -0.00162 0.32681 51 A25 -0.02640 -0.02640 0.00871 0.32851 52 A26 0.01829 0.01829 -0.00125 0.33568 53 A27 -0.01419 -0.01419 -0.00426 0.33586 54 A28 0.11186 0.11186 -0.00318 0.33630 55 A29 -0.01614 -0.01614 -0.00022 0.34078 56 A30 0.00153 0.00153 -0.00070 0.34096 57 A31 -0.03559 -0.03559 -0.01775 0.36263 58 A32 0.00009 0.00009 -0.01686 0.38376 59 A33 0.15690 0.15690 -0.00604 0.39609 60 A34 -0.00775 -0.00775 -0.00500 0.41360 61 A35 -0.02238 -0.02238 -0.00288 0.41458 62 A36 -0.01151 -0.01151 0.00144 0.97199 63 A37 0.04341 0.04341 0.00172 0.97217 64 A38 -0.04539 -0.04539 0.000001000.00000 65 A39 0.10828 0.10828 0.000001000.00000 66 A40 -0.00878 -0.00878 0.000001000.00000 67 A41 0.02721 0.02721 0.000001000.00000 68 A42 -0.01539 -0.01539 0.000001000.00000 69 A43 -0.04355 -0.04355 0.000001000.00000 70 A44 -0.01565 -0.01565 0.000001000.00000 71 A45 0.10585 0.10585 0.000001000.00000 72 A46 0.00476 0.00476 0.000001000.00000 73 A47 0.01152 0.01152 0.000001000.00000 74 A48 -0.01746 -0.01746 0.000001000.00000 75 A49 0.00445 0.00445 0.000001000.00000 76 A50 0.01181 0.01181 0.000001000.00000 77 A51 -0.01796 -0.01796 0.000001000.00000 78 A52 -0.17000 -0.17000 0.000001000.00000 79 A53 0.00724 0.00724 0.000001000.00000 80 D1 -0.01243 -0.01243 0.000001000.00000 81 D2 -0.02277 -0.02277 0.000001000.00000 82 D3 -0.00960 -0.00960 0.000001000.00000 83 D4 -0.01994 -0.01994 0.000001000.00000 84 D5 0.14147 0.14147 0.000001000.00000 85 D6 0.00123 0.00123 0.000001000.00000 86 D7 -0.00815 -0.00815 0.000001000.00000 87 D8 0.13941 0.13941 0.000001000.00000 88 D9 -0.00083 -0.00083 0.000001000.00000 89 D10 -0.01021 -0.01021 0.000001000.00000 90 D11 -0.15309 -0.15309 0.000001000.00000 91 D12 -0.00595 -0.00595 0.000001000.00000 92 D13 0.00259 0.00259 0.000001000.00000 93 D14 -0.14417 -0.14417 0.000001000.00000 94 D15 0.00296 0.00296 0.000001000.00000 95 D16 0.01150 0.01150 0.000001000.00000 96 D17 0.18511 0.18511 0.000001000.00000 97 D18 0.18637 0.18637 0.000001000.00000 98 D19 0.18847 0.18847 0.000001000.00000 99 D20 0.11077 0.11077 0.000001000.00000 100 D21 0.11204 0.11204 0.000001000.00000 101 D22 0.11414 0.11414 0.000001000.00000 102 D23 0.04052 0.04052 0.000001000.00000 103 D24 0.04179 0.04179 0.000001000.00000 104 D25 0.04389 0.04389 0.000001000.00000 105 D26 -0.01059 -0.01059 0.000001000.00000 106 D27 -0.01027 -0.01027 0.000001000.00000 107 D28 -0.04646 -0.04646 0.000001000.00000 108 D29 -0.01425 -0.01425 0.000001000.00000 109 D30 -0.01393 -0.01393 0.000001000.00000 110 D31 -0.05013 -0.05013 0.000001000.00000 111 D32 0.00086 0.00086 0.000001000.00000 112 D33 0.00118 0.00118 0.000001000.00000 113 D34 -0.03501 -0.03501 0.000001000.00000 114 D35 -0.06081 -0.06081 0.000001000.00000 115 D36 -0.06210 -0.06210 0.000001000.00000 116 D37 -0.06723 -0.06723 0.000001000.00000 117 D38 -0.05773 -0.05773 0.000001000.00000 118 D39 -0.05902 -0.05902 0.000001000.00000 119 D40 -0.06415 -0.06415 0.000001000.00000 120 D41 -0.06674 -0.06674 0.000001000.00000 121 D42 -0.06803 -0.06803 0.000001000.00000 122 D43 -0.07316 -0.07316 0.000001000.00000 123 D44 0.02388 0.02388 0.000001000.00000 124 D45 0.01894 0.01894 0.000001000.00000 125 D46 0.02671 0.02671 0.000001000.00000 126 D47 -0.10216 -0.10216 0.000001000.00000 127 D48 -0.01194 -0.01194 0.000001000.00000 128 D49 0.03252 0.03252 0.000001000.00000 129 D50 -0.09870 -0.09870 0.000001000.00000 130 D51 -0.00848 -0.00848 0.000001000.00000 131 D52 0.03598 0.03598 0.000001000.00000 132 D53 -0.09528 -0.09528 0.000001000.00000 133 D54 -0.00506 -0.00506 0.000001000.00000 134 D55 0.03940 0.03940 0.000001000.00000 135 D56 0.00738 0.00738 0.000001000.00000 136 D57 -0.02720 -0.02720 0.000001000.00000 137 D58 -0.02300 -0.02300 0.000001000.00000 138 D59 0.02217 0.02217 0.000001000.00000 139 D60 -0.01241 -0.01241 0.000001000.00000 140 D61 -0.00821 -0.00821 0.000001000.00000 141 D62 0.00140 0.00140 0.000001000.00000 142 D63 -0.03319 -0.03319 0.000001000.00000 143 D64 -0.02898 -0.02898 0.000001000.00000 144 D65 0.00174 0.00174 0.000001000.00000 145 D66 -0.03190 -0.03190 0.000001000.00000 146 D67 -0.17920 -0.17920 0.000001000.00000 147 D68 0.03232 0.03232 0.000001000.00000 148 D69 -0.00131 -0.00131 0.000001000.00000 149 D70 0.03527 0.03527 0.000001000.00000 150 D71 -0.14861 -0.14861 0.000001000.00000 151 D72 0.17627 0.17627 0.000001000.00000 152 D73 0.14264 0.14264 0.000001000.00000 153 D74 0.17922 0.17922 0.000001000.00000 154 D75 -0.00466 -0.00466 0.000001000.00000 155 D76 0.05078 0.05078 0.000001000.00000 156 D77 0.03417 0.03417 0.000001000.00000 157 D78 0.00203 0.00203 0.000001000.00000 158 D79 -0.01458 -0.01458 0.000001000.00000 159 D80 -0.13258 -0.13258 0.000001000.00000 160 D81 -0.14919 -0.14919 0.000001000.00000 161 D82 0.02468 0.02468 0.000001000.00000 162 D83 0.03867 0.03867 0.000001000.00000 163 D84 0.00018 0.00018 0.000001000.00000 164 D85 0.01418 0.01418 0.000001000.00000 165 D86 0.02042 0.02042 0.000001000.00000 166 D87 0.03442 0.03442 0.000001000.00000 167 D88 0.12903 0.12903 0.000001000.00000 168 D89 0.14302 0.14302 0.000001000.00000 169 D90 -0.01132 -0.01132 0.000001000.00000 170 D91 0.00657 0.00657 0.000001000.00000 171 D92 0.06682 0.06682 0.000001000.00000 172 D93 0.00131 0.00131 0.000001000.00000 173 D94 -0.00838 -0.00838 0.000001000.00000 174 D95 -0.00224 -0.00224 0.000001000.00000 175 D96 0.00902 0.00902 0.000001000.00000 RFO step: Lambda0=2.219642571D-04 Lambda=-2.00762900D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.02724879 RMS(Int)= 0.00035035 Iteration 2 RMS(Cart)= 0.00031649 RMS(Int)= 0.00017371 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00017371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68970 0.00199 0.00000 0.02281 0.02275 2.71245 R2 2.63209 -0.02983 0.00000 -0.03795 -0.03793 2.59415 R3 2.07222 -0.00008 0.00000 0.00141 0.00141 2.07362 R4 2.64667 -0.04137 0.00000 -0.04311 -0.04320 2.60347 R5 2.07281 0.00052 0.00000 0.00224 0.00224 2.07505 R6 2.80810 0.00291 0.00000 0.00612 0.00557 2.81367 R7 4.30169 0.03233 0.00000 0.14444 0.14459 4.44628 R8 2.08835 -0.00340 0.00000 -0.00196 -0.00196 2.08639 R9 2.82713 0.00946 0.00000 0.01477 0.01485 2.84199 R10 2.07968 0.01779 0.00000 0.01179 0.01155 2.09122 R11 2.12441 0.00253 0.00000 -0.00098 -0.00098 2.12343 R12 2.79944 0.00599 0.00000 -0.00324 -0.00336 2.79608 R13 2.12415 0.00101 0.00000 -0.00011 -0.00011 2.12404 R14 2.12320 0.00220 0.00000 0.00283 0.00283 2.12603 R15 4.19275 0.04559 0.00000 0.15096 0.15094 4.34369 R16 2.09151 -0.00197 0.00000 -0.00327 -0.00327 2.08824 R17 2.63933 -0.02569 0.00000 -0.03464 -0.03450 2.60484 R18 2.84372 -0.00908 0.00000 -0.00598 -0.00593 2.83778 R19 2.06947 -0.00298 0.00000 -0.00267 -0.00267 2.06680 R20 2.85376 -0.00584 0.00000 -0.00605 -0.00601 2.84775 R21 3.81347 0.03627 0.00000 0.18401 0.18449 3.99796 R22 2.07002 -0.00347 0.00000 -0.00310 -0.00310 2.06692 R23 2.67229 -0.00845 0.00000 -0.00629 -0.00641 2.66587 R24 2.29782 0.00268 0.00000 0.00076 0.00076 2.29858 R25 2.67047 -0.00707 0.00000 -0.00427 -0.00438 2.66609 R26 2.29807 0.00325 0.00000 0.00064 0.00064 2.29871 A1 2.05410 0.00605 0.00000 0.00851 0.00846 2.06256 A2 2.11596 -0.00463 0.00000 -0.01073 -0.01078 2.10518 A3 2.11223 -0.00153 0.00000 0.00141 0.00134 2.11357 A4 2.08042 0.00333 0.00000 0.00150 0.00138 2.08180 A5 2.09842 -0.00257 0.00000 -0.00684 -0.00681 2.09161 A6 2.10077 -0.00082 0.00000 0.00464 0.00470 2.10547 A7 2.10399 0.00290 0.00000 0.00815 0.00819 2.11218 A8 1.82337 -0.00447 0.00000 -0.00862 -0.00855 1.81482 A9 2.12417 -0.00033 0.00000 -0.00553 -0.00591 2.11826 A10 1.39255 0.00580 0.00000 0.01038 0.01018 1.40273 A11 1.98158 -0.00163 0.00000 0.00662 0.00665 1.98824 A12 1.82905 -0.00245 0.00000 -0.01936 -0.01945 1.80960 A13 2.03624 -0.00495 0.00000 -0.01342 -0.01339 2.02285 A14 1.82405 0.00147 0.00000 0.02370 0.02315 1.84720 A15 1.88131 0.00069 0.00000 -0.00403 -0.00391 1.87740 A16 1.93089 -0.00117 0.00000 -0.00667 -0.00609 1.92480 A17 1.88822 0.00358 0.00000 0.00553 0.00529 1.89350 A18 1.89886 0.00055 0.00000 -0.00480 -0.00474 1.89412 A19 1.96491 -0.00451 0.00000 0.01385 0.01338 1.97829 A20 1.93182 0.00170 0.00000 -0.01186 -0.01181 1.92000 A21 1.90110 0.00185 0.00000 0.00850 0.00864 1.90974 A22 1.90160 0.00071 0.00000 -0.01803 -0.01783 1.88377 A23 1.90282 0.00222 0.00000 0.00155 0.00144 1.90426 A24 1.85837 -0.00181 0.00000 0.00584 0.00581 1.86418 A25 2.12417 -0.00334 0.00000 -0.00153 -0.00165 2.12252 A26 1.69416 -0.00624 0.00000 -0.00037 -0.00023 1.69393 A27 2.12722 0.00222 0.00000 -0.00307 -0.00343 2.12379 A28 1.50600 0.00805 0.00000 -0.00689 -0.00708 1.49892 A29 1.94447 0.00159 0.00000 0.01813 0.01813 1.96260 A30 1.89661 -0.00244 0.00000 -0.02301 -0.02300 1.87360 A31 2.04285 -0.00654 0.00000 -0.01398 -0.01401 2.02884 A32 1.87899 0.00075 0.00000 -0.01439 -0.01451 1.86448 A33 1.11626 0.00789 0.00000 0.02923 0.02919 1.14545 A34 1.88193 0.00163 0.00000 -0.00031 -0.00059 1.88134 A35 2.23746 -0.00299 0.00000 0.00336 0.00360 2.24106 A36 2.11822 0.00051 0.00000 -0.00317 -0.00313 2.11509 A37 1.71897 0.00373 0.00000 0.00106 0.00132 1.72029 A38 2.07605 0.00102 0.00000 -0.00970 -0.00954 2.06651 A39 1.26686 -0.00055 0.00000 0.01485 0.01463 1.28149 A40 1.86721 0.00075 0.00000 0.00606 0.00591 1.87312 A41 1.62358 0.00766 0.00000 0.01228 0.01218 1.63576 A42 2.27879 -0.00264 0.00000 -0.00880 -0.00883 2.26996 A43 1.16973 0.00392 0.00000 0.01585 0.01538 1.18511 A44 2.09480 0.00023 0.00000 -0.00104 -0.00095 2.09385 A45 2.05587 -0.00483 0.00000 -0.00903 -0.00866 2.04721 A46 1.89025 0.00212 0.00000 0.00064 0.00061 1.89087 A47 2.31822 0.00586 0.00000 0.00986 0.00984 2.32806 A48 2.06924 -0.00748 0.00000 -0.00934 -0.00936 2.05988 A49 1.88608 0.00276 0.00000 0.00445 0.00418 1.89027 A50 2.32312 0.00576 0.00000 0.00937 0.00910 2.33221 A51 2.06587 -0.00780 0.00000 -0.00868 -0.00897 2.05690 A52 1.77643 -0.00086 0.00000 -0.01652 -0.01650 1.75993 A53 1.89852 -0.00716 0.00000 -0.00924 -0.00946 1.88907 D1 0.11649 -0.00152 0.00000 -0.01379 -0.01395 0.10254 D2 -3.11536 -0.00236 0.00000 -0.02245 -0.02258 -3.13794 D3 -2.97998 0.00135 0.00000 0.00626 0.00611 -2.97387 D4 0.07136 0.00051 0.00000 -0.00240 -0.00253 0.06883 D5 0.44420 0.00298 0.00000 -0.01049 -0.01048 0.43371 D6 -1.12651 -0.00227 0.00000 -0.00193 -0.00178 -1.12829 D7 3.11132 0.00457 0.00000 0.02885 0.02885 3.14017 D8 -2.74242 0.00003 0.00000 -0.03083 -0.03096 -2.77338 D9 1.97006 -0.00521 0.00000 -0.02226 -0.02226 1.94780 D10 -0.07529 0.00162 0.00000 0.00851 0.00837 -0.06693 D11 -0.44929 -0.00060 0.00000 0.00796 0.00792 -0.44136 D12 1.06117 0.00433 0.00000 0.01709 0.01681 1.07798 D13 3.12065 -0.00287 0.00000 -0.01930 -0.01931 3.10134 D14 2.78268 0.00033 0.00000 0.01725 0.01724 2.79992 D15 -1.99004 0.00527 0.00000 0.02637 0.02612 -1.96392 D16 0.06944 -0.00194 0.00000 -0.01001 -0.01000 0.05944 D17 0.22752 0.00017 0.00000 0.01913 0.01900 0.24651 D18 2.36552 -0.00331 0.00000 0.02018 0.02021 2.38574 D19 -1.89950 -0.00167 0.00000 0.02431 0.02423 -1.87527 D20 -1.53293 0.00228 0.00000 0.02385 0.02366 -1.50927 D21 0.60508 -0.00119 0.00000 0.02490 0.02488 0.62996 D22 2.62324 0.00044 0.00000 0.02904 0.02890 2.65214 D23 2.97342 0.00246 0.00000 0.04143 0.04138 3.01480 D24 -1.17176 -0.00102 0.00000 0.04249 0.04260 -1.12916 D25 0.84640 0.00062 0.00000 0.04662 0.04662 0.89302 D26 -0.90872 0.00178 0.00000 -0.00437 -0.00425 -0.91297 D27 -2.91303 -0.00210 0.00000 -0.00840 -0.00832 -2.92135 D28 1.35955 -0.00201 0.00000 -0.01493 -0.01472 1.34483 D29 1.17061 0.00620 0.00000 0.00663 0.00666 1.17727 D30 -0.83370 0.00232 0.00000 0.00260 0.00259 -0.83110 D31 -2.84430 0.00240 0.00000 -0.00393 -0.00381 -2.84811 D32 3.12266 0.00596 0.00000 0.01741 0.01728 3.13994 D33 1.11836 0.00208 0.00000 0.01339 0.01321 1.13157 D34 -0.89225 0.00216 0.00000 0.00686 0.00681 -0.88544 D35 0.27831 -0.00034 0.00000 -0.03566 -0.03577 0.24254 D36 -1.85466 0.00070 0.00000 -0.01348 -0.01352 -1.86818 D37 2.39103 0.00081 0.00000 -0.01881 -0.01886 2.37217 D38 -1.80307 0.00216 0.00000 -0.05229 -0.05211 -1.85518 D39 2.34714 0.00319 0.00000 -0.03011 -0.02985 2.31729 D40 0.30964 0.00330 0.00000 -0.03544 -0.03519 0.27445 D41 2.40171 -0.00003 0.00000 -0.04593 -0.04600 2.35571 D42 0.26874 0.00100 0.00000 -0.02375 -0.02375 0.24499 D43 -1.76876 0.00112 0.00000 -0.02908 -0.02909 -1.79785 D44 -0.70112 0.00241 0.00000 -0.01668 -0.01660 -0.71772 D45 1.50423 -0.00338 0.00000 -0.02152 -0.02146 1.48277 D46 -2.70700 0.00065 0.00000 -0.02168 -0.02150 -2.72850 D47 -0.63077 0.00116 0.00000 0.03592 0.03617 -0.59460 D48 1.04508 -0.00123 0.00000 0.03125 0.03157 1.07665 D49 2.94064 -0.00061 0.00000 0.00495 0.00494 2.94558 D50 1.51917 0.00077 0.00000 0.01718 0.01726 1.53643 D51 -3.08817 -0.00162 0.00000 0.01251 0.01266 -3.07550 D52 -1.19261 -0.00099 0.00000 -0.01380 -0.01397 -1.20658 D53 -2.74250 0.00022 0.00000 0.01508 0.01522 -2.72728 D54 -1.06665 -0.00217 0.00000 0.01041 0.01062 -1.05603 D55 0.82890 -0.00154 0.00000 -0.01590 -0.01601 0.81290 D56 1.02534 -0.00195 0.00000 -0.00515 -0.00518 1.02016 D57 -3.13639 -0.00370 0.00000 -0.02660 -0.02641 3.12038 D58 -1.09615 -0.00256 0.00000 -0.02140 -0.02136 -1.11751 D59 -1.09542 0.00057 0.00000 -0.00288 -0.00278 -1.09820 D60 1.02604 -0.00118 0.00000 -0.02433 -0.02402 1.00202 D61 3.06628 -0.00004 0.00000 -0.01912 -0.01897 3.04732 D62 -3.03899 -0.00367 0.00000 -0.01829 -0.01829 -3.05728 D63 -0.91753 -0.00543 0.00000 -0.03973 -0.03953 -0.95706 D64 1.12271 -0.00428 0.00000 -0.03453 -0.03448 1.08824 D65 -0.05195 -0.00188 0.00000 0.00314 0.00296 -0.04899 D66 2.10996 0.00130 0.00000 -0.00483 -0.00477 2.10519 D67 -1.34878 -0.00454 0.00000 -0.01810 -0.01801 -1.36680 D68 -2.17187 0.00035 0.00000 0.03199 0.03174 -2.14013 D69 -0.00996 0.00352 0.00000 0.02401 0.02400 0.01405 D70 -1.17726 -0.00291 0.00000 0.00405 0.00448 -1.17278 D71 2.81448 -0.00231 0.00000 0.01074 0.01076 2.82525 D72 1.29135 0.00299 0.00000 0.03316 0.03291 1.32426 D73 -2.82992 0.00617 0.00000 0.02519 0.02518 -2.80475 D74 2.28596 -0.00026 0.00000 0.00522 0.00566 2.29161 D75 -0.00549 0.00033 0.00000 0.01192 0.01194 0.00645 D76 -2.18880 0.00270 0.00000 -0.01330 -0.01349 -2.20229 D77 0.80936 0.00827 0.00000 0.03101 0.03097 0.84033 D78 0.03005 -0.00382 0.00000 -0.03999 -0.04007 -0.01002 D79 3.02822 0.00175 0.00000 0.00432 0.00439 3.03261 D80 2.87643 -0.00705 0.00000 -0.03967 -0.03969 2.83674 D81 -0.40859 -0.00148 0.00000 0.00463 0.00477 -0.40382 D82 1.91009 0.00370 0.00000 0.00008 0.00032 1.91041 D83 -1.11410 -0.00109 0.00000 -0.01148 -0.01126 -1.12536 D84 -0.01330 -0.00207 0.00000 -0.00038 -0.00040 -0.01370 D85 -3.03749 -0.00686 0.00000 -0.01194 -0.01198 -3.04947 D86 1.48785 0.00762 0.00000 0.01619 0.01598 1.50383 D87 -1.53635 0.00282 0.00000 0.00463 0.00441 -1.53194 D88 -2.87773 0.00367 0.00000 0.01309 0.01314 -2.86459 D89 0.38126 -0.00113 0.00000 0.00153 0.00156 0.38282 D90 -1.20515 -0.00354 0.00000 0.00629 0.00625 -1.19891 D91 -3.07573 -0.00079 0.00000 0.00613 0.00593 -3.06980 D92 1.23511 -0.00373 0.00000 -0.00102 -0.00095 1.23416 D93 0.03248 -0.00054 0.00000 -0.02531 -0.02518 0.00730 D94 3.07611 0.00439 0.00000 -0.01428 -0.01428 3.06183 D95 -0.03846 0.00269 0.00000 0.03983 0.03967 0.00121 D96 -3.06117 -0.00307 0.00000 0.00159 0.00177 -3.05940 Item Value Threshold Converged? Maximum Force 0.045594 0.000450 NO RMS Force 0.007624 0.000300 NO Maximum Displacement 0.138445 0.001800 NO RMS Displacement 0.027242 0.001200 NO Predicted change in Energy=-2.243147D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004931 -1.578302 1.362237 2 6 0 0.016698 -0.145047 1.437035 3 6 0 1.211817 0.520271 1.272419 4 6 0 2.508910 -0.146929 1.571264 5 6 0 2.457171 -1.641272 1.732574 6 6 0 1.192792 -2.239691 1.250373 7 6 0 1.780766 -1.412113 -0.811877 8 6 0 1.878502 -0.040894 -0.913127 9 6 0 3.289107 0.278344 -1.336479 10 6 0 3.124043 -1.993883 -1.146876 11 1 0 -0.957575 -2.122075 1.332629 12 1 0 -0.925270 0.411486 1.530440 13 1 0 1.262205 1.623108 1.285773 14 1 0 3.187320 0.125995 0.740664 15 1 0 2.909471 0.300369 2.521061 16 1 0 1.243731 -3.341907 1.189866 17 1 0 2.578890 -1.915599 2.815760 18 1 0 3.319351 -2.107234 1.180071 19 1 0 1.094399 0.715420 -1.010575 20 1 0 0.879003 -2.030988 -0.814309 21 8 0 4.001104 -0.933456 -1.457860 22 8 0 3.583508 -3.119645 -1.111648 23 8 0 3.902122 1.318551 -1.483780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435368 0.000000 3 C 2.427457 1.377699 0.000000 4 C 2.900330 2.495824 1.488930 0.000000 5 C 2.490594 2.877836 2.536713 1.503915 0.000000 6 C 1.372767 2.409475 2.760115 2.492948 1.479620 7 C 2.818351 3.126498 2.898637 2.794682 2.642777 8 C 3.329898 3.000070 2.352868 2.565318 3.145759 9 C 4.645523 4.310487 3.343652 3.040483 3.714314 10 C 4.032224 4.444140 3.978764 3.343339 2.976623 11 H 1.097314 2.206524 3.419339 3.996832 3.471544 12 H 2.198766 1.098070 2.155354 3.479524 3.961765 13 H 3.443908 2.168073 1.104069 2.183760 3.504819 14 H 3.671709 3.257490 2.083466 1.106628 2.154121 15 H 3.655956 3.121160 2.118842 1.123672 2.143888 16 H 2.167757 3.433164 3.863192 3.457460 2.158501 17 H 2.983727 3.405960 3.191277 2.163761 1.123994 18 H 3.371024 3.850158 3.369571 2.156999 1.125049 19 H 3.478494 2.809384 2.294326 3.067634 3.864714 20 H 2.392409 3.060864 3.312721 3.449237 3.021441 21 O 4.941365 4.987734 4.165076 3.467111 3.614360 22 O 4.623066 5.297749 4.955570 4.146061 3.397620 23 O 5.635302 5.076396 3.933399 3.663600 4.603626 6 7 8 9 10 6 C 0.000000 7 C 2.298581 0.000000 8 C 3.160006 1.378421 0.000000 9 C 4.174546 2.325498 1.506966 0.000000 10 C 3.088196 1.501691 2.328127 2.286090 0.000000 11 H 2.155152 3.549854 4.173496 5.560617 4.777446 12 H 3.404903 4.016789 3.746573 5.098816 5.417634 13 H 3.863585 3.725803 2.825577 3.576720 4.739920 14 H 3.135987 2.598952 2.115628 2.085209 2.839136 15 H 3.318665 3.913444 3.601805 3.876238 4.331673 16 H 1.105051 2.831870 3.965123 4.865408 3.288329 17 H 2.115831 3.748367 4.231981 4.749620 4.000726 18 H 2.131839 2.611186 3.275253 3.467696 2.337878 19 H 3.722129 2.244321 1.093766 2.261414 3.387972 20 H 2.098793 1.093704 2.229178 3.378501 2.269842 21 O 4.114290 2.361420 2.366186 1.410720 1.410834 22 O 3.474044 2.501082 3.524935 3.418121 1.216425 23 O 5.241864 3.522517 2.503752 1.216354 3.419229 11 12 13 14 15 11 H 0.000000 12 H 2.541477 0.000000 13 H 4.353851 2.512556 0.000000 14 H 4.752304 4.197458 2.498912 0.000000 15 H 4.715363 3.962186 2.447256 1.810364 0.000000 16 H 2.520738 4.348393 4.965976 4.000708 4.220538 17 H 3.840429 4.398467 4.073938 2.973940 2.259789 18 H 4.279672 4.948082 4.261276 2.279873 2.786181 19 H 4.213381 3.260092 2.474929 2.791877 3.992393 20 H 2.826776 3.836526 4.231974 3.521199 4.547825 21 O 5.812757 5.916753 4.643824 2.572583 4.306482 22 O 5.252720 6.307028 5.799119 3.757952 5.034619 23 O 6.586860 5.762986 3.838273 2.623220 4.249800 16 17 18 19 20 16 H 0.000000 17 H 2.541758 0.000000 18 H 2.415101 1.805682 0.000000 19 H 4.618024 4.875122 4.209123 0.000000 20 H 2.422448 4.010029 3.152564 2.761824 0.000000 21 O 4.518207 4.609894 2.966685 3.371615 3.371386 22 O 3.289517 4.228891 2.519271 4.573139 2.930517 23 O 5.994605 5.540462 4.378552 2.910498 4.561452 21 22 23 21 O 0.000000 22 O 2.252482 0.000000 23 O 2.254330 4.465152 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.572910 0.494560 -0.666146 2 6 0 2.496321 -0.933698 -0.545752 3 6 0 1.480031 -1.493719 0.196936 4 6 0 0.821325 -0.731725 1.293469 5 6 0 1.089376 0.747901 1.318294 6 6 0 1.696832 1.254845 0.067982 7 6 0 -0.229458 0.539905 -0.962425 8 6 0 -0.478367 -0.815084 -0.916668 9 6 0 -1.801278 -1.004999 -0.220403 10 6 0 -1.371335 1.239430 -0.282826 11 1 0 3.271514 0.959133 -1.373410 12 1 0 3.186243 -1.568033 -1.117929 13 1 0 1.366210 -2.588634 0.281639 14 1 0 -0.263195 -0.923349 1.185202 15 1 0 1.166286 -1.172771 2.267696 16 1 0 1.705676 2.358841 0.020538 17 1 0 1.782818 0.998933 2.166519 18 1 0 0.127599 1.299130 1.510302 19 1 0 -0.049914 -1.629835 -1.507374 20 1 0 0.457999 1.082652 -1.617419 21 8 0 -2.295605 0.264109 0.147205 22 8 0 -1.583613 2.397490 0.022993 23 8 0 -2.421955 -1.986668 0.140985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2941284 0.7825051 0.5978699 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.3059884725 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000705 -0.005589 -0.001168 Ang= 0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.338101199240E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9993 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 0.019191154 -0.003777087 0.001696285 2 6 0.019787400 0.012089317 -0.009461419 3 6 -0.026136907 -0.008405687 0.041898626 4 6 -0.003501060 0.011677497 0.010868496 5 6 0.003324121 -0.003289651 -0.003970165 6 6 -0.022889970 -0.009589370 0.043485924 7 6 0.002151317 0.017039527 -0.044088583 8 6 -0.005071137 -0.021414655 -0.039119324 9 6 -0.006573939 -0.005688496 0.012355550 10 6 -0.005904225 0.010599926 0.011596076 11 1 -0.001225705 0.002126200 -0.002671693 12 1 -0.001304231 -0.001328217 -0.002732671 13 1 -0.002320741 -0.001970849 -0.006141934 14 1 0.020341987 0.003571306 0.008469759 15 1 0.001575862 0.002155991 0.000698830 16 1 -0.003644086 0.001120372 -0.007480480 17 1 -0.000460881 -0.000703889 0.001348406 18 1 0.002698437 -0.000854337 0.003950210 19 1 0.001335898 -0.001296981 0.002865972 20 1 0.001706029 0.000316206 -0.006148601 21 8 0.000557355 -0.000226064 -0.005205190 22 8 0.003403943 -0.002029188 -0.005956288 23 8 0.002959380 -0.000121870 -0.006257784 ------------------------------------------------------------------- Cartesian Forces: Max 0.044088583 RMS 0.013159707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035106896 RMS 0.005202184 Search for a saddle point. Step number 4 out of a maximum of 138 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 --- -0.03887 0.00769 0.00913 0.00963 0.01101 Eigenvalues --- 0.01361 0.01720 0.01880 0.02070 0.02313 Eigenvalues --- 0.02787 0.02988 0.03071 0.03504 0.03778 Eigenvalues --- 0.04119 0.04339 0.05099 0.05149 0.05686 Eigenvalues --- 0.06271 0.06522 0.06652 0.07298 0.07762 Eigenvalues --- 0.07883 0.08122 0.08777 0.08933 0.10087 Eigenvalues --- 0.11110 0.12361 0.13285 0.15315 0.15916 Eigenvalues --- 0.16044 0.18682 0.21675 0.24830 0.24860 Eigenvalues --- 0.26952 0.29278 0.29570 0.29936 0.31300 Eigenvalues --- 0.31355 0.31381 0.31453 0.32659 0.32684 Eigenvalues --- 0.32881 0.33569 0.33591 0.33724 0.34078 Eigenvalues --- 0.34096 0.36469 0.38560 0.39715 0.41383 Eigenvalues --- 0.41473 0.97199 0.972161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R21 R7 R15 D19 D18 1 0.45057 -0.25945 -0.22676 0.19023 0.18822 D17 D67 D72 D74 A52 1 0.18546 -0.18031 0.17963 0.17899 -0.16898 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02293 -0.02293 -0.00465 -0.03887 2 R2 0.03470 0.03470 0.00035 0.00769 3 R3 -0.00171 -0.00171 -0.00238 0.00913 4 R4 0.03597 0.03597 0.00553 0.00963 5 R5 -0.00154 -0.00154 0.00425 0.01101 6 R6 0.01256 0.01256 0.00798 0.01361 7 R7 -0.25945 -0.25945 -0.00071 0.01720 8 R8 0.00401 0.00401 -0.00075 0.01880 9 R9 -0.00165 -0.00165 0.00007 0.02070 10 R10 0.00190 0.00190 -0.00537 0.02313 11 R11 -0.00070 -0.00070 0.00225 0.02787 12 R12 0.01051 0.01051 -0.00376 0.02988 13 R13 -0.00168 -0.00168 -0.00017 0.03071 14 R14 -0.00012 -0.00012 -0.00066 0.03504 15 R15 -0.22676 -0.22676 -0.00065 0.03778 16 R16 0.00423 0.00423 0.00111 0.04119 17 R17 0.05535 0.05535 -0.00263 0.04339 18 R18 -0.00593 -0.00593 0.00950 0.05099 19 R19 0.00990 0.00990 -0.00202 0.05149 20 R20 -0.00499 -0.00499 -0.00403 0.05686 21 R21 0.45057 0.45057 -0.00190 0.06271 22 R22 0.00991 0.00991 -0.00033 0.06522 23 R23 -0.00057 -0.00057 0.00023 0.06652 24 R24 0.00237 0.00237 0.00166 0.07298 25 R25 -0.00038 -0.00038 -0.00160 0.07762 26 R26 0.00238 0.00238 0.00331 0.07883 27 A1 -0.01500 -0.01500 0.00462 0.08122 28 A2 0.02050 0.02050 0.00083 0.08777 29 A3 -0.00580 -0.00580 0.00008 0.08933 30 A4 -0.01210 -0.01210 -0.00658 0.10087 31 A5 0.01841 0.01841 0.01508 0.11110 32 A6 -0.00718 -0.00718 0.00221 0.12361 33 A7 -0.02666 -0.02666 -0.00651 0.13285 34 A8 -0.00237 -0.00237 -0.00322 0.15315 35 A9 -0.01578 -0.01578 -0.00058 0.15916 36 A10 0.12987 0.12987 0.00118 0.16044 37 A11 -0.00771 -0.00771 -0.00364 0.18682 38 A12 0.01152 0.01152 0.00555 0.21675 39 A13 -0.00737 -0.00737 -0.00436 0.24830 40 A14 -0.00029 -0.00029 -0.00255 0.24860 41 A15 -0.00319 -0.00319 0.00830 0.26952 42 A16 0.00602 0.00602 0.00090 0.29278 43 A17 0.00201 0.00201 0.00876 0.29570 44 A18 0.00317 0.00317 0.00117 0.29936 45 A19 -0.00892 -0.00892 0.00068 0.31300 46 A20 0.00406 0.00406 -0.00030 0.31355 47 A21 0.00187 0.00187 -0.00130 0.31381 48 A22 0.00123 0.00123 0.00113 0.31453 49 A23 0.00041 0.00041 0.00174 0.32659 50 A24 0.00194 0.00194 -0.00078 0.32684 51 A25 -0.02528 -0.02528 0.00704 0.32881 52 A26 0.01873 0.01873 -0.00053 0.33569 53 A27 -0.01383 -0.01383 -0.00295 0.33591 54 A28 0.10889 0.10889 -0.00186 0.33724 55 A29 -0.01097 -0.01097 -0.00008 0.34078 56 A30 -0.00216 -0.00216 -0.00064 0.34096 57 A31 -0.03736 -0.03736 -0.00988 0.36469 58 A32 -0.00199 -0.00199 -0.00982 0.38560 59 A33 0.16003 0.16003 -0.00357 0.39715 60 A34 -0.00812 -0.00812 -0.00274 0.41383 61 A35 -0.02179 -0.02179 -0.00387 0.41473 62 A36 -0.01181 -0.01181 0.00118 0.97199 63 A37 0.04377 0.04377 0.00145 0.97216 64 A38 -0.04571 -0.04571 0.000001000.00000 65 A39 0.11088 0.11088 0.000001000.00000 66 A40 -0.00807 -0.00807 0.000001000.00000 67 A41 0.02891 0.02891 0.000001000.00000 68 A42 -0.01781 -0.01781 0.000001000.00000 69 A43 -0.04026 -0.04026 0.000001000.00000 70 A44 -0.01640 -0.01640 0.000001000.00000 71 A45 0.10553 0.10553 0.000001000.00000 72 A46 0.00508 0.00508 0.000001000.00000 73 A47 0.01234 0.01234 0.000001000.00000 74 A48 -0.01825 -0.01825 0.000001000.00000 75 A49 0.00536 0.00536 0.000001000.00000 76 A50 0.01268 0.01268 0.000001000.00000 77 A51 -0.01871 -0.01871 0.000001000.00000 78 A52 -0.16898 -0.16898 0.000001000.00000 79 A53 0.00573 0.00573 0.000001000.00000 80 D1 -0.01498 -0.01498 0.000001000.00000 81 D2 -0.02543 -0.02543 0.000001000.00000 82 D3 -0.00954 -0.00954 0.000001000.00000 83 D4 -0.01998 -0.01998 0.000001000.00000 84 D5 0.13897 0.13897 0.000001000.00000 85 D6 0.00194 0.00194 0.000001000.00000 86 D7 -0.00330 -0.00330 0.000001000.00000 87 D8 0.13452 0.13452 0.000001000.00000 88 D9 -0.00250 -0.00250 0.000001000.00000 89 D10 -0.00774 -0.00774 0.000001000.00000 90 D11 -0.15089 -0.15089 0.000001000.00000 91 D12 -0.00394 -0.00394 0.000001000.00000 92 D13 0.00014 0.00014 0.000001000.00000 93 D14 -0.14185 -0.14185 0.000001000.00000 94 D15 0.00511 0.00511 0.000001000.00000 95 D16 0.00919 0.00919 0.000001000.00000 96 D17 0.18546 0.18546 0.000001000.00000 97 D18 0.18822 0.18822 0.000001000.00000 98 D19 0.19023 0.19023 0.000001000.00000 99 D20 0.11131 0.11131 0.000001000.00000 100 D21 0.11406 0.11406 0.000001000.00000 101 D22 0.11607 0.11607 0.000001000.00000 102 D23 0.04355 0.04355 0.000001000.00000 103 D24 0.04630 0.04630 0.000001000.00000 104 D25 0.04831 0.04831 0.000001000.00000 105 D26 -0.01110 -0.01110 0.000001000.00000 106 D27 -0.01137 -0.01137 0.000001000.00000 107 D28 -0.04663 -0.04663 0.000001000.00000 108 D29 -0.01383 -0.01383 0.000001000.00000 109 D30 -0.01410 -0.01410 0.000001000.00000 110 D31 -0.04936 -0.04936 0.000001000.00000 111 D32 0.00236 0.00236 0.000001000.00000 112 D33 0.00209 0.00209 0.000001000.00000 113 D34 -0.03316 -0.03316 0.000001000.00000 114 D35 -0.06424 -0.06424 0.000001000.00000 115 D36 -0.06265 -0.06265 0.000001000.00000 116 D37 -0.06846 -0.06846 0.000001000.00000 117 D38 -0.06330 -0.06330 0.000001000.00000 118 D39 -0.06171 -0.06171 0.000001000.00000 119 D40 -0.06752 -0.06752 0.000001000.00000 120 D41 -0.07189 -0.07189 0.000001000.00000 121 D42 -0.07030 -0.07030 0.000001000.00000 122 D43 -0.07611 -0.07611 0.000001000.00000 123 D44 0.02175 0.02175 0.000001000.00000 124 D45 0.01619 0.01619 0.000001000.00000 125 D46 0.02408 0.02408 0.000001000.00000 126 D47 -0.09562 -0.09562 0.000001000.00000 127 D48 -0.00680 -0.00680 0.000001000.00000 128 D49 0.03495 0.03495 0.000001000.00000 129 D50 -0.09542 -0.09542 0.000001000.00000 130 D51 -0.00660 -0.00660 0.000001000.00000 131 D52 0.03515 0.03515 0.000001000.00000 132 D53 -0.09225 -0.09225 0.000001000.00000 133 D54 -0.00343 -0.00343 0.000001000.00000 134 D55 0.03832 0.03832 0.000001000.00000 135 D56 0.00606 0.00606 0.000001000.00000 136 D57 -0.02974 -0.02974 0.000001000.00000 137 D58 -0.02488 -0.02488 0.000001000.00000 138 D59 0.02070 0.02070 0.000001000.00000 139 D60 -0.01510 -0.01510 0.000001000.00000 140 D61 -0.01024 -0.01024 0.000001000.00000 141 D62 -0.00123 -0.00123 0.000001000.00000 142 D63 -0.03703 -0.03703 0.000001000.00000 143 D64 -0.03217 -0.03217 0.000001000.00000 144 D65 0.00213 0.00213 0.000001000.00000 145 D66 -0.03132 -0.03132 0.000001000.00000 146 D67 -0.18031 -0.18031 0.000001000.00000 147 D68 0.03519 0.03519 0.000001000.00000 148 D69 0.00174 0.00174 0.000001000.00000 149 D70 0.03455 0.03455 0.000001000.00000 150 D71 -0.14725 -0.14725 0.000001000.00000 151 D72 0.17963 0.17963 0.000001000.00000 152 D73 0.14618 0.14618 0.000001000.00000 153 D74 0.17899 0.17899 0.000001000.00000 154 D75 -0.00281 -0.00281 0.000001000.00000 155 D76 0.04833 0.04833 0.000001000.00000 156 D77 0.03850 0.03850 0.000001000.00000 157 D78 -0.00300 -0.00300 0.000001000.00000 158 D79 -0.01283 -0.01283 0.000001000.00000 159 D80 -0.13721 -0.13721 0.000001000.00000 160 D81 -0.14704 -0.14704 0.000001000.00000 161 D82 0.02509 0.02509 0.000001000.00000 162 D83 0.03632 0.03632 0.000001000.00000 163 D84 0.00005 0.00005 0.000001000.00000 164 D85 0.01128 0.01128 0.000001000.00000 165 D86 0.02268 0.02268 0.000001000.00000 166 D87 0.03391 0.03391 0.000001000.00000 167 D88 0.13167 0.13167 0.000001000.00000 168 D89 0.14290 0.14290 0.000001000.00000 169 D90 -0.01087 -0.01087 0.000001000.00000 170 D91 0.00725 0.00725 0.000001000.00000 171 D92 0.06473 0.06473 0.000001000.00000 172 D93 -0.00183 -0.00183 0.000001000.00000 173 D94 -0.00919 -0.00919 0.000001000.00000 174 D95 0.00308 0.00308 0.000001000.00000 175 D96 0.00933 0.00933 0.000001000.00000 RFO step: Lambda0=5.481809623D-04 Lambda=-1.26760282D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.678 Iteration 1 RMS(Cart)= 0.02422341 RMS(Int)= 0.00055568 Iteration 2 RMS(Cart)= 0.00059760 RMS(Int)= 0.00016018 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00016018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71245 -0.00046 0.00000 0.02023 0.02012 2.73258 R2 2.59415 -0.01578 0.00000 -0.01827 -0.01829 2.57587 R3 2.07362 0.00008 0.00000 0.00173 0.00173 2.07535 R4 2.60347 -0.02368 0.00000 -0.02089 -0.02097 2.58250 R5 2.07505 0.00021 0.00000 0.00139 0.00139 2.07644 R6 2.81367 0.00110 0.00000 0.00084 0.00040 2.81407 R7 4.44628 0.02439 0.00000 0.12274 0.12279 4.56907 R8 2.08639 -0.00215 0.00000 -0.00020 -0.00020 2.08618 R9 2.84199 0.00741 0.00000 0.01072 0.01077 2.85276 R10 2.09122 0.01315 0.00000 0.01020 0.01013 2.10136 R11 2.12343 0.00201 0.00000 -0.00055 -0.00055 2.12288 R12 2.79608 0.00700 0.00000 0.00460 0.00450 2.80058 R13 2.12404 0.00142 0.00000 0.00227 0.00227 2.12631 R14 2.12603 0.00048 0.00000 -0.00184 -0.00184 2.12419 R15 4.34369 0.03511 0.00000 0.14962 0.14958 4.49326 R16 2.08824 -0.00088 0.00000 -0.00062 -0.00062 2.08762 R17 2.60484 -0.01367 0.00000 -0.01453 -0.01434 2.59049 R18 2.83778 -0.00436 0.00000 0.00371 0.00375 2.84154 R19 2.06680 -0.00157 0.00000 -0.00010 -0.00010 2.06670 R20 2.84775 -0.00387 0.00000 -0.00300 -0.00296 2.84479 R21 3.99796 0.02585 0.00000 0.20666 0.20711 4.20507 R22 2.06692 -0.00211 0.00000 -0.00057 -0.00057 2.06635 R23 2.66587 -0.00367 0.00000 0.00195 0.00184 2.66772 R24 2.29858 0.00215 0.00000 0.00105 0.00105 2.29963 R25 2.66609 -0.00340 0.00000 0.00165 0.00155 2.66764 R26 2.29871 0.00299 0.00000 0.00145 0.00145 2.30016 A1 2.06256 0.00405 0.00000 0.00514 0.00506 2.06762 A2 2.10518 -0.00433 0.00000 -0.01521 -0.01518 2.09000 A3 2.11357 0.00019 0.00000 0.00961 0.00963 2.12319 A4 2.08180 0.00261 0.00000 0.00021 0.00005 2.08185 A5 2.09161 -0.00300 0.00000 -0.01183 -0.01177 2.07984 A6 2.10547 0.00036 0.00000 0.01122 0.01130 2.11677 A7 2.11218 0.00248 0.00000 0.00944 0.00953 2.12171 A8 1.81482 -0.00385 0.00000 -0.01410 -0.01407 1.80075 A9 2.11826 0.00011 0.00000 0.00078 0.00011 2.11837 A10 1.40273 0.00390 0.00000 0.01370 0.01347 1.41620 A11 1.98824 -0.00132 0.00000 0.00225 0.00221 1.99045 A12 1.80960 -0.00260 0.00000 -0.02822 -0.02825 1.78135 A13 2.02285 -0.00266 0.00000 -0.00661 -0.00669 2.01616 A14 1.84720 0.00110 0.00000 0.02867 0.02820 1.87540 A15 1.87740 0.00016 0.00000 -0.01221 -0.01216 1.86524 A16 1.92480 -0.00060 0.00000 -0.00009 0.00026 1.92506 A17 1.89350 0.00182 0.00000 -0.00417 -0.00443 1.88907 A18 1.89412 0.00030 0.00000 -0.00561 -0.00549 1.88863 A19 1.97829 -0.00341 0.00000 0.01055 0.01013 1.98842 A20 1.92000 0.00098 0.00000 -0.01191 -0.01183 1.90817 A21 1.90974 0.00118 0.00000 0.00481 0.00483 1.91457 A22 1.88377 0.00081 0.00000 -0.01123 -0.01104 1.87273 A23 1.90426 0.00222 0.00000 0.00805 0.00800 1.91225 A24 1.86418 -0.00170 0.00000 -0.00099 -0.00099 1.86318 A25 2.12252 -0.00228 0.00000 0.00359 0.00334 2.12586 A26 1.69393 -0.00503 0.00000 -0.01206 -0.01196 1.68198 A27 2.12379 0.00166 0.00000 -0.00149 -0.00219 2.12160 A28 1.49892 0.00503 0.00000 -0.00584 -0.00602 1.49290 A29 1.96260 0.00166 0.00000 0.01597 0.01582 1.97842 A30 1.87360 -0.00226 0.00000 -0.02453 -0.02449 1.84912 A31 2.02884 -0.00524 0.00000 -0.01554 -0.01551 2.01333 A32 1.86448 0.00096 0.00000 -0.00683 -0.00695 1.85753 A33 1.14545 0.00478 0.00000 0.02084 0.02084 1.16629 A34 1.88134 0.00119 0.00000 0.00121 0.00110 1.88244 A35 2.24106 -0.00176 0.00000 0.00409 0.00428 2.24534 A36 2.11509 0.00031 0.00000 -0.00494 -0.00501 2.11008 A37 1.72029 0.00274 0.00000 0.00168 0.00188 1.72217 A38 2.06651 0.00027 0.00000 -0.02139 -0.02130 2.04521 A39 1.28149 -0.00137 0.00000 0.00847 0.00832 1.28980 A40 1.87312 0.00045 0.00000 0.00454 0.00445 1.87757 A41 1.63576 0.00554 0.00000 0.01211 0.01199 1.64774 A42 2.26996 -0.00162 0.00000 -0.00609 -0.00611 2.26385 A43 1.18511 0.00227 0.00000 -0.00050 -0.00075 1.18436 A44 2.09385 0.00043 0.00000 0.00366 0.00374 2.09759 A45 2.04721 -0.00446 0.00000 -0.01341 -0.01312 2.03409 A46 1.89087 0.00120 0.00000 -0.00181 -0.00176 1.88911 A47 2.32806 0.00418 0.00000 0.00995 0.00991 2.33797 A48 2.05988 -0.00502 0.00000 -0.00726 -0.00731 2.05257 A49 1.89027 0.00091 0.00000 -0.00275 -0.00268 1.88759 A50 2.33221 0.00452 0.00000 0.01012 0.01008 2.34229 A51 2.05690 -0.00514 0.00000 -0.00751 -0.00754 2.04936 A52 1.75993 -0.00044 0.00000 -0.03383 -0.03362 1.72631 A53 1.88907 -0.00379 0.00000 -0.00109 -0.00119 1.88788 D1 0.10254 -0.00107 0.00000 -0.00857 -0.00868 0.09386 D2 -3.13794 -0.00135 0.00000 -0.01259 -0.01267 3.13258 D3 -2.97387 0.00059 0.00000 -0.00104 -0.00116 -2.97503 D4 0.06883 0.00030 0.00000 -0.00506 -0.00514 0.06369 D5 0.43371 0.00025 0.00000 -0.02405 -0.02408 0.40964 D6 -1.12829 -0.00233 0.00000 -0.01017 -0.00997 -1.13826 D7 3.14017 0.00352 0.00000 0.03012 0.03007 -3.11295 D8 -2.77338 -0.00159 0.00000 -0.03259 -0.03273 -2.80611 D9 1.94780 -0.00416 0.00000 -0.01871 -0.01862 1.92918 D10 -0.06693 0.00169 0.00000 0.02158 0.02142 -0.04551 D11 -0.44136 0.00103 0.00000 0.01375 0.01384 -0.42753 D12 1.07798 0.00392 0.00000 0.02376 0.02349 1.10147 D13 3.10134 -0.00249 0.00000 -0.02386 -0.02393 3.07742 D14 2.79992 0.00151 0.00000 0.01914 0.01926 2.81918 D15 -1.96392 0.00440 0.00000 0.02916 0.02891 -1.93501 D16 0.05944 -0.00201 0.00000 -0.01847 -0.01850 0.04094 D17 0.24651 -0.00171 0.00000 0.00978 0.00969 0.25621 D18 2.38574 -0.00337 0.00000 0.02710 0.02724 2.41298 D19 -1.87527 -0.00242 0.00000 0.02896 0.02886 -1.84641 D20 -1.50927 0.00068 0.00000 0.01888 0.01878 -1.49049 D21 0.62996 -0.00098 0.00000 0.03620 0.03633 0.66628 D22 2.65214 -0.00002 0.00000 0.03806 0.03794 2.69008 D23 3.01480 0.00179 0.00000 0.04431 0.04428 3.05909 D24 -1.12916 0.00013 0.00000 0.06163 0.06183 -1.06732 D25 0.89302 0.00108 0.00000 0.06349 0.06345 0.95647 D26 -0.91297 0.00080 0.00000 -0.00852 -0.00825 -0.92122 D27 -2.92135 -0.00169 0.00000 -0.00617 -0.00603 -2.92738 D28 1.34483 -0.00154 0.00000 -0.01574 -0.01546 1.32937 D29 1.17727 0.00431 0.00000 0.00457 0.00473 1.18200 D30 -0.83110 0.00182 0.00000 0.00691 0.00695 -0.82415 D31 -2.84811 0.00197 0.00000 -0.00265 -0.00248 -2.85059 D32 3.13994 0.00392 0.00000 0.01188 0.01172 -3.13153 D33 1.13157 0.00143 0.00000 0.01422 0.01393 1.14550 D34 -0.88544 0.00158 0.00000 0.00466 0.00451 -0.88094 D35 0.24254 0.00015 0.00000 -0.03472 -0.03483 0.20771 D36 -1.86818 0.00073 0.00000 -0.01890 -0.01899 -1.88716 D37 2.37217 0.00154 0.00000 -0.01361 -0.01373 2.35844 D38 -1.85518 0.00106 0.00000 -0.06777 -0.06756 -1.92274 D39 2.31729 0.00164 0.00000 -0.05196 -0.05171 2.26557 D40 0.27445 0.00244 0.00000 -0.04667 -0.04646 0.22799 D41 2.35571 -0.00006 0.00000 -0.05837 -0.05839 2.29732 D42 0.24499 0.00052 0.00000 -0.04256 -0.04254 0.20245 D43 -1.79785 0.00133 0.00000 -0.03727 -0.03729 -1.83514 D44 -0.71772 0.00152 0.00000 -0.01870 -0.01873 -0.73645 D45 1.48277 -0.00140 0.00000 -0.00787 -0.00773 1.47503 D46 -2.72850 0.00065 0.00000 -0.01639 -0.01625 -2.74475 D47 -0.59460 0.00219 0.00000 0.04534 0.04555 -0.54905 D48 1.07665 -0.00062 0.00000 0.02757 0.02774 1.10440 D49 2.94558 -0.00092 0.00000 -0.00056 -0.00066 2.94492 D50 1.53643 0.00178 0.00000 0.02911 0.02924 1.56567 D51 -3.07550 -0.00103 0.00000 0.01134 0.01143 -3.06408 D52 -1.20658 -0.00133 0.00000 -0.01680 -0.01698 -1.22355 D53 -2.72728 0.00138 0.00000 0.02611 0.02625 -2.70104 D54 -1.05603 -0.00143 0.00000 0.00834 0.00844 -1.04759 D55 0.81290 -0.00173 0.00000 -0.01979 -0.01997 0.79293 D56 1.02016 -0.00109 0.00000 0.00513 0.00503 1.02519 D57 3.12038 -0.00219 0.00000 -0.00836 -0.00831 3.11207 D58 -1.11751 -0.00168 0.00000 -0.00916 -0.00916 -1.12667 D59 -1.09820 0.00066 0.00000 0.00200 0.00203 -1.09617 D60 1.00202 -0.00044 0.00000 -0.01150 -0.01131 0.99071 D61 3.04732 0.00007 0.00000 -0.01229 -0.01216 3.03516 D62 -3.05728 -0.00251 0.00000 -0.01173 -0.01168 -3.06895 D63 -0.95706 -0.00362 0.00000 -0.02522 -0.02502 -0.98208 D64 1.08824 -0.00310 0.00000 -0.02601 -0.02586 1.06237 D65 -0.04899 -0.00112 0.00000 0.00058 0.00047 -0.04852 D66 2.10519 0.00066 0.00000 -0.02076 -0.02072 2.08447 D67 -1.36680 -0.00170 0.00000 -0.01227 -0.01226 -1.37906 D68 -2.14013 0.00017 0.00000 0.01864 0.01849 -2.12164 D69 0.01405 0.00194 0.00000 -0.00270 -0.00269 0.01136 D70 -1.17278 -0.00212 0.00000 -0.00568 -0.00540 -1.17817 D71 2.82525 -0.00041 0.00000 0.00579 0.00577 2.83101 D72 1.32426 0.00088 0.00000 0.01849 0.01835 1.34260 D73 -2.80475 0.00265 0.00000 -0.00284 -0.00284 -2.80758 D74 2.29161 -0.00142 0.00000 -0.00582 -0.00554 2.28607 D75 0.00645 0.00030 0.00000 0.00565 0.00562 0.01207 D76 -2.20229 0.00263 0.00000 0.01381 0.01374 -2.18855 D77 0.84033 0.00614 0.00000 0.01139 0.01133 0.85166 D78 -0.01002 -0.00241 0.00000 -0.00846 -0.00848 -0.01849 D79 3.03261 0.00109 0.00000 -0.01088 -0.01089 3.02172 D80 2.83674 -0.00353 0.00000 -0.00644 -0.00640 2.83034 D81 -0.40382 -0.00002 0.00000 -0.00885 -0.00881 -0.41263 D82 1.91041 0.00300 0.00000 0.00692 0.00717 1.91758 D83 -1.12536 -0.00099 0.00000 -0.00315 -0.00293 -1.12829 D84 -0.01370 -0.00089 0.00000 0.01305 0.01305 -0.00066 D85 -3.04947 -0.00489 0.00000 0.00298 0.00295 -3.04652 D86 1.50383 0.00593 0.00000 0.02464 0.02446 1.52829 D87 -1.53194 0.00193 0.00000 0.01457 0.01436 -1.51758 D88 -2.86459 0.00164 0.00000 0.00781 0.00779 -2.85680 D89 0.38282 -0.00235 0.00000 -0.00226 -0.00231 0.38052 D90 -1.19891 -0.00245 0.00000 0.00765 0.00750 -1.19141 D91 -3.06980 -0.00056 0.00000 0.00761 0.00749 -3.06231 D92 1.23416 -0.00292 0.00000 0.00067 0.00059 1.23475 D93 0.00730 -0.00066 0.00000 -0.01838 -0.01835 -0.01105 D94 3.06183 0.00320 0.00000 -0.00895 -0.00901 3.05282 D95 0.00121 0.00181 0.00000 0.01668 0.01666 0.01787 D96 -3.05940 -0.00163 0.00000 0.01755 0.01750 -3.04190 Item Value Threshold Converged? Maximum Force 0.035107 0.000450 NO RMS Force 0.005202 0.000300 NO Maximum Displacement 0.119686 0.001800 NO RMS Displacement 0.024518 0.001200 NO Predicted change in Energy=-1.436586D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000846 -1.580633 1.386392 2 6 0 0.021758 -0.136194 1.450038 3 6 0 1.210572 0.520944 1.300069 4 6 0 2.510085 -0.139327 1.604783 5 6 0 2.458794 -1.641357 1.746954 6 6 0 1.185220 -2.245322 1.289170 7 6 0 1.778207 -1.414133 -0.858178 8 6 0 1.875471 -0.050073 -0.953334 9 6 0 3.288026 0.277878 -1.357513 10 6 0 3.126282 -1.996199 -1.182111 11 1 0 -0.962623 -2.109404 1.347787 12 1 0 -0.928151 0.411673 1.519930 13 1 0 1.259513 1.623681 1.282644 14 1 0 3.226074 0.148121 0.803999 15 1 0 2.876035 0.293301 2.574781 16 1 0 1.226139 -3.346467 1.210317 17 1 0 2.589965 -1.917673 2.829777 18 1 0 3.317229 -2.104340 1.188139 19 1 0 1.087165 0.701396 -1.051002 20 1 0 0.879606 -2.037369 -0.870959 21 8 0 4.001561 -0.932803 -1.491691 22 8 0 3.598780 -3.117180 -1.140825 23 8 0 3.908273 1.315987 -1.493525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446017 0.000000 3 C 2.427265 1.366601 0.000000 4 C 2.903417 2.493135 1.489142 0.000000 5 C 2.486669 2.879725 2.536397 1.509615 0.000000 6 C 1.363091 2.414113 2.766404 2.508006 1.482002 7 C 2.868945 3.169558 2.953771 2.868267 2.702137 8 C 3.367120 3.036423 2.417846 2.637170 3.188104 9 C 4.669022 4.326928 3.381958 3.091028 3.742834 10 C 4.068026 4.475030 4.020843 3.405063 3.025042 11 H 1.098227 2.207492 3.412299 4.000869 3.476276 12 H 2.201593 1.098804 2.152769 3.483141 3.967098 13 H 3.444837 2.158059 1.103960 2.185384 3.509179 14 H 3.706857 3.281134 2.108870 1.111990 2.163357 15 H 3.633228 3.097808 2.109616 1.123381 2.145295 16 H 2.157468 3.437129 3.868484 3.477049 2.171363 17 H 2.984839 3.416582 3.192113 2.160904 1.125195 18 H 3.364996 3.847378 3.367886 2.164798 1.124073 19 H 3.511740 2.844617 2.361213 3.128052 3.898514 20 H 2.465651 3.120480 3.371627 3.519989 3.082877 21 O 4.972153 5.012702 4.206771 3.527358 3.656638 22 O 4.658874 5.328595 4.989734 4.194189 3.437570 23 O 5.653808 5.087080 3.964070 3.697619 4.620344 6 7 8 9 10 6 C 0.000000 7 C 2.377733 0.000000 8 C 3.213159 1.370831 0.000000 9 C 4.218207 2.322024 1.505399 0.000000 10 C 3.152303 1.503676 2.324710 2.286560 0.000000 11 H 2.152937 3.586339 4.194136 5.575463 4.809610 12 H 3.402824 4.038977 3.767033 5.106244 5.434823 13 H 3.869722 3.752396 2.860149 3.591167 4.760607 14 H 3.182616 2.701813 2.225227 2.166290 2.924500 15 H 3.310024 3.988204 3.683292 3.953848 4.406663 16 H 1.104723 2.883984 3.996153 4.897041 3.340281 17 H 2.110482 3.809661 4.279061 4.779240 4.048339 18 H 2.139053 2.651865 3.299180 3.486569 2.380387 19 H 3.764196 2.233872 1.093467 2.262102 3.384111 20 H 2.191530 1.093649 2.224383 3.376032 2.268494 21 O 4.169853 2.361424 2.364170 1.411695 1.411653 22 O 3.534159 2.508933 3.523080 3.416129 1.217192 23 O 5.276489 3.520569 2.508029 1.216912 3.417465 11 12 13 14 15 11 H 0.000000 12 H 2.527182 0.000000 13 H 4.344889 2.512199 0.000000 14 H 4.789291 4.223696 2.504744 0.000000 15 H 4.691887 3.949501 2.460219 1.810877 0.000000 16 H 2.517917 4.342862 4.970787 4.046848 4.222776 17 H 3.854081 4.417997 4.087165 2.962417 2.243940 18 H 4.282832 4.946076 4.259258 2.286800 2.804660 19 H 4.225685 3.279501 2.515197 2.884801 4.063607 20 H 2.884758 3.870677 4.264461 3.617702 4.614204 21 O 5.838677 5.931234 4.663837 2.653294 4.393898 22 O 5.292938 6.326572 5.815594 3.818827 5.095044 23 O 6.597877 5.769722 3.849379 2.666069 4.320014 16 17 18 19 20 16 H 0.000000 17 H 2.554237 0.000000 18 H 2.432289 1.805196 0.000000 19 H 4.638758 4.917152 4.226002 0.000000 20 H 2.483049 4.078616 3.191611 2.752513 0.000000 21 O 4.563944 4.651630 3.003714 3.370240 3.369269 22 O 3.348113 4.268747 2.555228 4.571411 2.938150 23 O 6.020223 5.557467 4.386262 2.920993 4.561294 21 22 23 21 O 0.000000 22 O 2.248742 0.000000 23 O 2.250725 4.457931 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.580006 0.515030 -0.674798 2 6 0 2.504297 -0.924985 -0.567137 3 6 0 1.516578 -1.487526 0.191518 4 6 0 0.869490 -0.741731 1.306242 5 6 0 1.115477 0.747631 1.321342 6 6 0 1.727710 1.268399 0.076231 7 6 0 -0.271533 0.545737 -0.988850 8 6 0 -0.506381 -0.804038 -0.942706 9 6 0 -1.807358 -1.014510 -0.215117 10 6 0 -1.404231 1.235299 -0.279948 11 1 0 3.265451 0.971889 -1.401123 12 1 0 3.180110 -1.543596 -1.173741 13 1 0 1.389741 -2.582632 0.249678 14 1 0 -0.221413 -0.952069 1.259228 15 1 0 1.269420 -1.173802 2.262983 16 1 0 1.723136 2.371360 0.014027 17 1 0 1.811589 1.001587 2.168098 18 1 0 0.150861 1.288935 1.521455 19 1 0 -0.077527 -1.608787 -1.546141 20 1 0 0.394796 1.100704 -1.655248 21 8 0 -2.314841 0.249130 0.157116 22 8 0 -1.624772 2.386585 0.047860 23 8 0 -2.414199 -1.999393 0.162539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2839275 0.7667832 0.5904780 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.3876100698 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.002029 -0.004460 -0.003338 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.481357771727E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9990 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 0.013255320 0.003329249 0.000370046 2 6 0.013159941 0.002588682 -0.008595860 3 6 -0.017415764 -0.004014852 0.034775511 4 6 -0.004622184 0.007247817 0.005250488 5 6 0.001435120 -0.002056145 -0.004104650 6 6 -0.015623735 -0.008323345 0.035558247 7 6 0.003030963 0.011301705 -0.038346067 8 6 -0.002598073 -0.016327792 -0.033351763 9 6 -0.004330921 -0.005687285 0.011999250 10 6 -0.003784012 0.009670340 0.012294900 11 1 -0.000448182 0.001883567 -0.002458998 12 1 -0.000545261 -0.001250212 -0.002479725 13 1 -0.001698561 -0.001780585 -0.005234254 14 1 0.013279521 0.002518060 0.006110677 15 1 0.002240388 0.002279520 0.000876063 16 1 -0.002248637 0.001442772 -0.006033599 17 1 -0.000006295 -0.000990805 0.000852453 18 1 0.001808075 -0.000560255 0.002314392 19 1 0.001500641 -0.000568055 0.005362048 20 1 0.001692344 0.000405355 -0.000553175 21 8 -0.000512506 0.000041312 -0.003728819 22 8 0.001182630 -0.000296327 -0.005596600 23 8 0.001249189 -0.000852721 -0.005280565 ------------------------------------------------------------------- Cartesian Forces: Max 0.038346067 RMS 0.010472325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025298955 RMS 0.003790294 Search for a saddle point. Step number 5 out of a maximum of 138 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 --- -0.05865 0.00760 0.00917 0.01029 0.01230 Eigenvalues --- 0.01481 0.01745 0.01911 0.02095 0.02363 Eigenvalues --- 0.02865 0.03020 0.03116 0.03542 0.03851 Eigenvalues --- 0.04259 0.04310 0.05055 0.05225 0.05673 Eigenvalues --- 0.06281 0.06643 0.06785 0.07389 0.07721 Eigenvalues --- 0.08005 0.08244 0.08855 0.08933 0.10216 Eigenvalues --- 0.11215 0.12480 0.13198 0.15299 0.15903 Eigenvalues --- 0.16046 0.18789 0.21616 0.24847 0.24866 Eigenvalues --- 0.27028 0.29455 0.29667 0.29947 0.31301 Eigenvalues --- 0.31362 0.31452 0.31553 0.32674 0.32684 Eigenvalues --- 0.33023 0.33570 0.33591 0.33818 0.34078 Eigenvalues --- 0.34097 0.36587 0.38617 0.39941 0.41396 Eigenvalues --- 0.41647 0.97200 0.972201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R21 R15 D74 D72 1 0.35713 -0.35657 0.34215 -0.18154 -0.17516 D67 A33 D80 D17 D73 1 0.17302 -0.16449 0.16236 -0.15657 -0.15205 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02122 0.12161 0.01158 -0.05865 2 R2 0.03349 -0.10315 0.00316 0.00760 3 R3 -0.00152 0.00363 -0.00814 0.00917 4 R4 0.03425 -0.09270 0.00140 0.01029 5 R5 -0.00141 0.00398 0.00595 0.01230 6 R6 0.01250 -0.01340 0.01120 0.01481 7 R7 -0.24837 0.35713 0.00148 0.01745 8 R8 0.00404 -0.00058 -0.00123 0.01911 9 R9 0.00012 -0.00222 0.00002 0.02095 10 R10 0.00372 0.01408 -0.00898 0.02363 11 R11 -0.00080 -0.00698 0.00520 0.02865 12 R12 0.01155 -0.04057 -0.00477 0.03020 13 R13 -0.00145 -0.00245 -0.00167 0.03116 14 R14 -0.00038 0.00003 -0.00146 0.03542 15 R15 -0.21423 0.34215 -0.00249 0.03851 16 R16 0.00419 -0.00477 -0.00104 0.04259 17 R17 0.05370 -0.10801 0.00388 0.04310 18 R18 -0.00507 0.01957 0.01256 0.05055 19 R19 0.00989 -0.01387 -0.00571 0.05225 20 R20 -0.00513 0.02456 -0.00494 0.05673 21 R21 0.46281 -0.35657 -0.00295 0.06281 22 R22 0.00985 -0.00593 0.00055 0.06643 23 R23 -0.00053 0.00424 0.00264 0.06785 24 R24 0.00244 -0.00153 0.00177 0.07389 25 R25 -0.00027 0.00443 -0.00342 0.07721 26 R26 0.00248 -0.00263 0.00108 0.08005 27 A1 -0.01374 0.00331 0.00613 0.08244 28 A2 0.01849 -0.01097 0.00168 0.08855 29 A3 -0.00510 0.00965 0.00013 0.08933 30 A4 -0.01183 0.01057 -0.00820 0.10216 31 A5 0.01704 -0.01661 0.02074 0.11215 32 A6 -0.00604 0.00770 0.00247 0.12480 33 A7 -0.02426 0.01651 -0.00966 0.13198 34 A8 -0.00424 0.03574 -0.00439 0.15299 35 A9 -0.01497 0.01923 -0.00080 0.15903 36 A10 0.12900 -0.14067 0.00131 0.16046 37 A11 -0.00437 -0.00376 -0.00526 0.18789 38 A12 0.00857 -0.00031 0.00959 0.21616 39 A13 -0.00860 0.00187 -0.00660 0.24847 40 A14 0.00239 0.02917 0.00090 0.24866 41 A15 -0.00416 -0.01629 0.01168 0.27028 42 A16 0.00724 0.00070 -0.00253 0.29455 43 A17 0.00112 -0.00647 0.01199 0.29667 44 A18 0.00224 -0.01055 0.00202 0.29947 45 A19 -0.00756 0.02668 0.00086 0.31301 46 A20 0.00209 -0.01053 0.00049 0.31362 47 A21 0.00286 -0.00189 0.00174 0.31452 48 A22 0.00027 -0.02034 -0.00497 0.31553 49 A23 0.00093 -0.00641 0.00062 0.32674 50 A24 0.00194 0.01136 -0.00161 0.32684 51 A25 -0.02259 0.02408 0.00997 0.33023 52 A26 0.01750 0.00549 -0.00109 0.33570 53 A27 -0.01308 0.01523 -0.00492 0.33591 54 A28 0.10568 -0.13277 -0.00357 0.33818 55 A29 -0.00603 -0.00287 -0.00017 0.34078 56 A30 -0.00500 0.02041 -0.00151 0.34097 57 A31 -0.03862 0.04716 -0.01220 0.36587 58 A32 -0.00256 -0.01002 -0.01301 0.38617 59 A33 0.16150 -0.16449 -0.00591 0.39941 60 A34 -0.00834 0.01656 -0.00211 0.41396 61 A35 -0.02095 0.02211 -0.00945 0.41647 62 A36 -0.01228 0.00392 0.00056 0.97200 63 A37 0.04407 -0.05274 0.00076 0.97220 64 A38 -0.04704 0.03751 0.000001000.00000 65 A39 0.11243 -0.09847 0.000001000.00000 66 A40 -0.00740 0.01599 0.000001000.00000 67 A41 0.02990 -0.03080 0.000001000.00000 68 A42 -0.01865 0.01965 0.000001000.00000 69 A43 -0.03821 0.03787 0.000001000.00000 70 A44 -0.01531 0.00623 0.000001000.00000 71 A45 0.10439 -0.10384 0.000001000.00000 72 A46 0.00487 -0.01267 0.000001000.00000 73 A47 0.01297 -0.00248 0.000001000.00000 74 A48 -0.01837 0.01049 0.000001000.00000 75 A49 0.00526 -0.01058 0.000001000.00000 76 A50 0.01312 -0.00447 0.000001000.00000 77 A51 -0.01898 0.00982 0.000001000.00000 78 A52 -0.16826 0.14184 0.000001000.00000 79 A53 0.00552 -0.00866 0.000001000.00000 80 D1 -0.01649 0.03024 0.000001000.00000 81 D2 -0.02588 0.04884 0.000001000.00000 82 D3 -0.01086 -0.00060 0.000001000.00000 83 D4 -0.02025 0.01801 0.000001000.00000 84 D5 0.13521 -0.13955 0.000001000.00000 85 D6 0.00182 0.01146 0.000001000.00000 86 D7 0.00049 -0.02352 0.000001000.00000 87 D8 0.13048 -0.10901 0.000001000.00000 88 D9 -0.00290 0.04201 0.000001000.00000 89 D10 -0.00424 0.00702 0.000001000.00000 90 D11 -0.14798 0.12447 0.000001000.00000 91 D12 -0.00182 -0.01815 0.000001000.00000 92 D13 -0.00182 0.01867 0.000001000.00000 93 D14 -0.13977 0.10692 0.000001000.00000 94 D15 0.00638 -0.03569 0.000001000.00000 95 D16 0.00638 0.00113 0.000001000.00000 96 D17 0.18439 -0.15657 0.000001000.00000 97 D18 0.18975 -0.13156 0.000001000.00000 98 D19 0.19145 -0.13757 0.000001000.00000 99 D20 0.11125 -0.11386 0.000001000.00000 100 D21 0.11661 -0.08885 0.000001000.00000 101 D22 0.11831 -0.09486 0.000001000.00000 102 D23 0.04645 -0.05383 0.000001000.00000 103 D24 0.05181 -0.02882 0.000001000.00000 104 D25 0.05350 -0.03483 0.000001000.00000 105 D26 -0.01207 0.02071 0.000001000.00000 106 D27 -0.01217 0.01993 0.000001000.00000 107 D28 -0.04659 0.05791 0.000001000.00000 108 D29 -0.01362 0.01084 0.000001000.00000 109 D30 -0.01372 0.01006 0.000001000.00000 110 D31 -0.04814 0.04804 0.000001000.00000 111 D32 0.00267 -0.01638 0.000001000.00000 112 D33 0.00257 -0.01716 0.000001000.00000 113 D34 -0.03186 0.02082 0.000001000.00000 114 D35 -0.06676 0.05254 0.000001000.00000 115 D36 -0.06360 0.06842 0.000001000.00000 116 D37 -0.06879 0.06188 0.000001000.00000 117 D38 -0.06937 0.01182 0.000001000.00000 118 D39 -0.06620 0.02770 0.000001000.00000 119 D40 -0.07140 0.02115 0.000001000.00000 120 D41 -0.07689 0.02804 0.000001000.00000 121 D42 -0.07373 0.04393 0.000001000.00000 122 D43 -0.07892 0.03738 0.000001000.00000 123 D44 0.02028 -0.04557 0.000001000.00000 124 D45 0.01596 -0.02246 0.000001000.00000 125 D46 0.02279 -0.03618 0.000001000.00000 126 D47 -0.08955 0.09157 0.000001000.00000 127 D48 -0.00327 0.01563 0.000001000.00000 128 D49 0.03612 -0.01884 0.000001000.00000 129 D50 -0.09150 0.08076 0.000001000.00000 130 D51 -0.00522 0.00482 0.000001000.00000 131 D52 0.03417 -0.02965 0.000001000.00000 132 D53 -0.08858 0.07982 0.000001000.00000 133 D54 -0.00230 0.00388 0.000001000.00000 134 D55 0.03709 -0.03060 0.000001000.00000 135 D56 0.00546 -0.01058 0.000001000.00000 136 D57 -0.03037 0.03185 0.000001000.00000 137 D58 -0.02489 0.02104 0.000001000.00000 138 D59 0.01982 -0.02366 0.000001000.00000 139 D60 -0.01601 0.01877 0.000001000.00000 140 D61 -0.01053 0.00796 0.000001000.00000 141 D62 -0.00303 0.01540 0.000001000.00000 142 D63 -0.03886 0.05783 0.000001000.00000 143 D64 -0.03338 0.04702 0.000001000.00000 144 D65 0.00247 0.00091 0.000001000.00000 145 D66 -0.03208 0.02402 0.000001000.00000 146 D67 -0.18067 0.17302 0.000001000.00000 147 D68 0.03596 -0.02783 0.000001000.00000 148 D69 0.00142 -0.00472 0.000001000.00000 149 D70 0.03193 -0.03421 0.000001000.00000 150 D71 -0.14718 0.14428 0.000001000.00000 151 D72 0.18116 -0.17516 0.000001000.00000 152 D73 0.14661 -0.15205 0.000001000.00000 153 D74 0.17712 -0.18154 0.000001000.00000 154 D75 -0.00198 -0.00304 0.000001000.00000 155 D76 0.04879 -0.03524 0.000001000.00000 156 D77 0.03987 -0.10179 0.000001000.00000 157 D78 -0.00384 0.02491 0.000001000.00000 158 D79 -0.01275 -0.04164 0.000001000.00000 159 D80 -0.13758 0.16236 0.000001000.00000 160 D81 -0.14649 0.09581 0.000001000.00000 161 D82 0.02659 -0.05215 0.000001000.00000 162 D83 0.03497 0.01046 0.000001000.00000 163 D84 0.00143 -0.01695 0.000001000.00000 164 D85 0.00981 0.04566 0.000001000.00000 165 D86 0.02557 -0.04583 0.000001000.00000 166 D87 0.03395 0.01678 0.000001000.00000 167 D88 0.13410 -0.15177 0.000001000.00000 168 D89 0.14248 -0.08916 0.000001000.00000 169 D90 -0.01003 0.02070 0.000001000.00000 170 D91 0.00825 -0.00725 0.000001000.00000 171 D92 0.06314 -0.05154 0.000001000.00000 172 D93 -0.00387 0.03259 0.000001000.00000 173 D94 -0.00894 -0.01881 0.000001000.00000 174 D95 0.00488 -0.03571 0.000001000.00000 175 D96 0.01021 0.01872 0.000001000.00000 RFO step: Lambda0=2.203256339D-03 Lambda=-2.17217224D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.628 Iteration 1 RMS(Cart)= 0.02620092 RMS(Int)= 0.00285081 Iteration 2 RMS(Cart)= 0.00369110 RMS(Int)= 0.00022436 Iteration 3 RMS(Cart)= 0.00000591 RMS(Int)= 0.00022429 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73258 -0.00501 0.00000 -0.01141 -0.01147 2.72110 R2 2.57587 -0.01029 0.00000 -0.00937 -0.00937 2.56650 R3 2.07535 -0.00043 0.00000 -0.00076 -0.00076 2.07459 R4 2.58250 -0.01597 0.00000 -0.01560 -0.01568 2.56682 R5 2.07644 -0.00031 0.00000 -0.00095 -0.00095 2.07549 R6 2.81407 -0.00028 0.00000 -0.00061 -0.00086 2.81321 R7 4.56907 0.01759 0.00000 0.07101 0.07092 4.63999 R8 2.08618 -0.00177 0.00000 -0.00197 -0.00197 2.08421 R9 2.85276 0.00481 0.00000 0.01334 0.01342 2.86618 R10 2.10136 0.00875 0.00000 0.01004 0.01012 2.11148 R11 2.12288 0.00236 0.00000 0.00528 0.00528 2.12817 R12 2.80058 0.00325 0.00000 0.00507 0.00503 2.80561 R13 2.12631 0.00106 0.00000 0.00322 0.00322 2.12953 R14 2.12419 0.00046 0.00000 -0.00098 -0.00098 2.12321 R15 4.49326 0.02530 0.00000 0.10638 0.10629 4.59955 R16 2.08762 -0.00109 0.00000 -0.00258 -0.00258 2.08505 R17 2.59049 -0.01130 0.00000 -0.01078 -0.01065 2.57985 R18 2.84154 -0.00558 0.00000 -0.01169 -0.01158 2.82996 R19 2.06670 -0.00162 0.00000 -0.00120 -0.00120 2.06550 R20 2.84479 -0.00447 0.00000 -0.01501 -0.01504 2.82975 R21 4.20507 0.01766 0.00000 0.24210 0.24247 4.44753 R22 2.06635 -0.00195 0.00000 -0.00262 -0.00262 2.06373 R23 2.66772 -0.00408 0.00000 -0.00590 -0.00605 2.66167 R24 2.29963 0.00050 0.00000 -0.00013 -0.00013 2.29950 R25 2.66764 -0.00370 0.00000 -0.00544 -0.00551 2.66213 R26 2.30016 0.00054 0.00000 -0.00040 -0.00040 2.29976 A1 2.06762 0.00339 0.00000 0.00856 0.00846 2.07608 A2 2.09000 -0.00342 0.00000 -0.01717 -0.01715 2.07285 A3 2.12319 -0.00005 0.00000 0.00755 0.00752 2.13071 A4 2.08185 0.00216 0.00000 0.00077 0.00062 2.08247 A5 2.07984 -0.00231 0.00000 -0.01110 -0.01104 2.06880 A6 2.11677 0.00013 0.00000 0.00980 0.00988 2.12666 A7 2.12171 0.00167 0.00000 0.00927 0.00945 2.13116 A8 1.80075 -0.00346 0.00000 -0.03065 -0.03082 1.76993 A9 2.11837 0.00033 0.00000 -0.00219 -0.00342 2.11495 A10 1.41620 0.00259 0.00000 0.03387 0.03382 1.45002 A11 1.99045 -0.00079 0.00000 0.00495 0.00530 1.99575 A12 1.78135 -0.00216 0.00000 -0.03148 -0.03183 1.74952 A13 2.01616 -0.00183 0.00000 -0.00857 -0.00879 2.00737 A14 1.87540 0.00071 0.00000 0.02074 0.02061 1.89601 A15 1.86524 0.00031 0.00000 -0.00307 -0.00291 1.86233 A16 1.92506 -0.00036 0.00000 -0.00217 -0.00184 1.92322 A17 1.88907 0.00126 0.00000 0.00316 0.00303 1.89210 A18 1.88863 0.00001 0.00000 -0.01075 -0.01075 1.87788 A19 1.98842 -0.00267 0.00000 0.00462 0.00431 1.99273 A20 1.90817 0.00082 0.00000 -0.00545 -0.00542 1.90275 A21 1.91457 0.00107 0.00000 0.00427 0.00436 1.91893 A22 1.87273 0.00070 0.00000 -0.00616 -0.00603 1.86670 A23 1.91225 0.00139 0.00000 0.00489 0.00490 1.91716 A24 1.86318 -0.00126 0.00000 -0.00295 -0.00298 1.86021 A25 2.12586 -0.00148 0.00000 -0.00054 -0.00057 2.12529 A26 1.68198 -0.00427 0.00000 -0.02121 -0.02120 1.66078 A27 2.12160 0.00155 0.00000 -0.00140 -0.00235 2.11925 A28 1.49290 0.00345 0.00000 0.01655 0.01638 1.50929 A29 1.97842 0.00097 0.00000 0.01573 0.01591 1.99434 A30 1.84912 -0.00190 0.00000 -0.03085 -0.03105 1.81807 A31 2.01333 -0.00372 0.00000 -0.02544 -0.02549 1.98784 A32 1.85753 0.00052 0.00000 -0.00934 -0.00979 1.84774 A33 1.16629 0.00261 0.00000 0.03625 0.03639 1.20268 A34 1.88244 0.00071 0.00000 -0.00268 -0.00292 1.87951 A35 2.24534 -0.00114 0.00000 0.00213 0.00246 2.24780 A36 2.11008 0.00060 0.00000 0.00045 0.00037 2.11044 A37 1.72217 0.00192 0.00000 0.01359 0.01382 1.73599 A38 2.04521 -0.00004 0.00000 -0.03075 -0.03076 2.01444 A39 1.28980 -0.00168 0.00000 0.01228 0.01235 1.30215 A40 1.87757 0.00028 0.00000 0.00172 0.00175 1.87933 A41 1.64774 0.00390 0.00000 0.01584 0.01588 1.66363 A42 2.26385 -0.00106 0.00000 -0.00689 -0.00701 2.25684 A43 1.18436 0.00146 0.00000 -0.00945 -0.00946 1.17490 A44 2.09759 0.00061 0.00000 0.00476 0.00483 2.10242 A45 2.03409 -0.00391 0.00000 -0.00491 -0.00480 2.02929 A46 1.88911 0.00113 0.00000 0.00356 0.00320 1.89231 A47 2.33797 0.00274 0.00000 0.01076 0.01049 2.34846 A48 2.05257 -0.00361 0.00000 -0.01077 -0.01105 2.04152 A49 1.88759 0.00125 0.00000 0.00442 0.00406 1.89165 A50 2.34229 0.00266 0.00000 0.01019 0.00959 2.35188 A51 2.04936 -0.00364 0.00000 -0.00964 -0.01026 2.03910 A52 1.72631 0.00011 0.00000 -0.04602 -0.04565 1.68066 A53 1.88788 -0.00341 0.00000 -0.00780 -0.00793 1.87995 D1 0.09386 -0.00079 0.00000 -0.01696 -0.01711 0.07675 D2 3.13258 -0.00093 0.00000 -0.02214 -0.02223 3.11035 D3 -2.97503 0.00037 0.00000 -0.00106 -0.00129 -2.97631 D4 0.06369 0.00023 0.00000 -0.00624 -0.00641 0.05729 D5 0.40964 -0.00070 0.00000 -0.00792 -0.00798 0.40166 D6 -1.13826 -0.00200 0.00000 -0.01430 -0.01416 -1.15242 D7 -3.11295 0.00281 0.00000 0.03950 0.03949 -3.07346 D8 -2.80611 -0.00204 0.00000 -0.02521 -0.02543 -2.83154 D9 1.92918 -0.00333 0.00000 -0.03160 -0.03161 1.89757 D10 -0.04551 0.00148 0.00000 0.02221 0.02204 -0.02346 D11 -0.42753 0.00179 0.00000 0.00970 0.00979 -0.41773 D12 1.10147 0.00313 0.00000 0.03347 0.03312 1.13458 D13 3.07742 -0.00211 0.00000 -0.03137 -0.03140 3.04602 D14 2.81918 0.00208 0.00000 0.01628 0.01638 2.83556 D15 -1.93501 0.00342 0.00000 0.04004 0.03970 -1.89530 D16 0.04094 -0.00182 0.00000 -0.02480 -0.02481 0.01613 D17 0.25621 -0.00228 0.00000 0.01683 0.01676 0.27296 D18 2.41298 -0.00347 0.00000 0.02426 0.02432 2.43730 D19 -1.84641 -0.00297 0.00000 0.02047 0.02051 -1.82590 D20 -1.49049 0.00032 0.00000 0.03310 0.03288 -1.45761 D21 0.66628 -0.00087 0.00000 0.04053 0.04044 0.70673 D22 2.69008 -0.00036 0.00000 0.03673 0.03663 2.72671 D23 3.05909 0.00153 0.00000 0.05364 0.05357 3.11266 D24 -1.06732 0.00034 0.00000 0.06107 0.06114 -1.00619 D25 0.95647 0.00084 0.00000 0.05728 0.05733 1.01380 D26 -0.92122 0.00066 0.00000 -0.01478 -0.01441 -0.93563 D27 -2.92738 -0.00088 0.00000 -0.01299 -0.01257 -2.93995 D28 1.32937 -0.00085 0.00000 -0.02578 -0.02518 1.30419 D29 1.18200 0.00300 0.00000 0.00216 0.00200 1.18401 D30 -0.82415 0.00145 0.00000 0.00395 0.00384 -0.82032 D31 -2.85059 0.00148 0.00000 -0.00884 -0.00877 -2.85936 D32 -3.13153 0.00279 0.00000 0.01536 0.01477 -3.11676 D33 1.14550 0.00125 0.00000 0.01715 0.01660 1.16210 D34 -0.88094 0.00128 0.00000 0.00436 0.00400 -0.87694 D35 0.20771 0.00014 0.00000 -0.03605 -0.03606 0.17165 D36 -1.88716 0.00043 0.00000 -0.02733 -0.02732 -1.91448 D37 2.35844 0.00086 0.00000 -0.02306 -0.02308 2.33535 D38 -1.92274 0.00084 0.00000 -0.05561 -0.05551 -1.97825 D39 2.26557 0.00112 0.00000 -0.04690 -0.04678 2.21880 D40 0.22799 0.00155 0.00000 -0.04263 -0.04254 0.18545 D41 2.29732 0.00028 0.00000 -0.04325 -0.04326 2.25406 D42 0.20245 0.00056 0.00000 -0.03454 -0.03453 0.16792 D43 -1.83514 0.00100 0.00000 -0.03027 -0.03029 -1.86543 D44 -0.73645 0.00094 0.00000 -0.00687 -0.00667 -0.74312 D45 1.47503 -0.00111 0.00000 -0.00466 -0.00453 1.47050 D46 -2.74475 0.00021 0.00000 -0.00849 -0.00827 -2.75302 D47 -0.54905 0.00248 0.00000 0.03596 0.03614 -0.51291 D48 1.10440 -0.00038 0.00000 0.02121 0.02130 1.12570 D49 2.94492 -0.00095 0.00000 -0.00476 -0.00479 2.94012 D50 1.56567 0.00232 0.00000 0.02764 0.02775 1.59341 D51 -3.06408 -0.00054 0.00000 0.01289 0.01291 -3.05116 D52 -1.22355 -0.00110 0.00000 -0.01308 -0.01318 -1.23674 D53 -2.70104 0.00194 0.00000 0.02333 0.02347 -2.67757 D54 -1.04759 -0.00092 0.00000 0.00858 0.00864 -1.03896 D55 0.79293 -0.00149 0.00000 -0.01738 -0.01746 0.77547 D56 1.02519 -0.00104 0.00000 0.00466 0.00426 1.02945 D57 3.11207 -0.00203 0.00000 -0.02084 -0.02093 3.09114 D58 -1.12667 -0.00125 0.00000 -0.01321 -0.01331 -1.13998 D59 -1.09617 0.00007 0.00000 0.00334 0.00317 -1.09300 D60 0.99071 -0.00093 0.00000 -0.02216 -0.02201 0.96869 D61 3.03516 -0.00015 0.00000 -0.01453 -0.01440 3.02076 D62 -3.06895 -0.00183 0.00000 -0.01648 -0.01635 -3.08531 D63 -0.98208 -0.00282 0.00000 -0.04199 -0.04154 -1.02362 D64 1.06237 -0.00204 0.00000 -0.03435 -0.03392 1.02845 D65 -0.04852 -0.00073 0.00000 0.00249 0.00247 -0.04605 D66 2.08447 0.00023 0.00000 -0.02476 -0.02471 2.05977 D67 -1.37906 -0.00016 0.00000 -0.02492 -0.02490 -1.40396 D68 -2.12164 0.00044 0.00000 0.03227 0.03222 -2.08942 D69 0.01136 0.00140 0.00000 0.00502 0.00504 0.01640 D70 -1.17817 -0.00133 0.00000 0.01010 0.01014 -1.16803 D71 2.83101 0.00100 0.00000 0.00486 0.00484 2.83586 D72 1.34260 -0.00036 0.00000 0.03271 0.03269 1.37530 D73 -2.80758 0.00060 0.00000 0.00545 0.00551 -2.80207 D74 2.28607 -0.00213 0.00000 0.01053 0.01061 2.29669 D75 0.01207 0.00020 0.00000 0.00529 0.00532 0.01739 D76 -2.18855 0.00173 0.00000 0.00725 0.00722 -2.18134 D77 0.85166 0.00489 0.00000 0.07034 0.07042 0.92208 D78 -0.01849 -0.00202 0.00000 -0.03031 -0.03032 -0.04881 D79 3.02172 0.00115 0.00000 0.03278 0.03289 3.05460 D80 2.83034 -0.00168 0.00000 -0.03027 -0.03021 2.80013 D81 -0.41263 0.00148 0.00000 0.03282 0.03299 -0.37964 D82 1.91758 0.00218 0.00000 0.02374 0.02398 1.94156 D83 -1.12829 -0.00104 0.00000 -0.02345 -0.02333 -1.15162 D84 -0.00066 -0.00036 0.00000 0.02183 0.02178 0.02113 D85 -3.04652 -0.00358 0.00000 -0.02536 -0.02552 -3.07205 D86 1.52829 0.00442 0.00000 0.03585 0.03587 1.56416 D87 -1.51758 0.00119 0.00000 -0.01134 -0.01144 -1.52902 D88 -2.85680 0.00035 0.00000 0.02446 0.02449 -2.83231 D89 0.38052 -0.00287 0.00000 -0.02273 -0.02281 0.35771 D90 -1.19141 -0.00159 0.00000 -0.00426 -0.00430 -1.19571 D91 -3.06231 -0.00026 0.00000 -0.00018 -0.00012 -3.06243 D92 1.23475 -0.00237 0.00000 -0.00324 -0.00333 1.23142 D93 -0.01105 -0.00089 0.00000 -0.04077 -0.04052 -0.05157 D94 3.05282 0.00208 0.00000 -0.00125 -0.00150 3.05131 D95 0.01787 0.00172 0.00000 0.04377 0.04357 0.06144 D96 -3.04190 -0.00120 0.00000 -0.00831 -0.00788 -3.04978 Item Value Threshold Converged? Maximum Force 0.025299 0.000450 NO RMS Force 0.003790 0.000300 NO Maximum Displacement 0.157180 0.001800 NO RMS Displacement 0.028987 0.001200 NO Predicted change in Energy=-9.963925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012878 -1.569687 1.396951 2 6 0 0.036673 -0.130706 1.443957 3 6 0 1.222951 0.519240 1.320244 4 6 0 2.519961 -0.131051 1.653511 5 6 0 2.467076 -1.641882 1.776071 6 6 0 1.189016 -2.244490 1.320378 7 6 0 1.767273 -1.425183 -0.897413 8 6 0 1.859826 -0.065505 -0.977871 9 6 0 3.267517 0.272588 -1.360521 10 6 0 3.119048 -1.992183 -1.203794 11 1 0 -0.957199 -2.080413 1.339211 12 1 0 -0.919324 0.409044 1.475716 13 1 0 1.267732 1.619713 1.262133 14 1 0 3.276315 0.167486 0.887175 15 1 0 2.850841 0.294615 2.642249 16 1 0 1.216509 -3.342764 1.218201 17 1 0 2.597491 -1.927323 2.858393 18 1 0 3.326366 -2.102079 1.217307 19 1 0 1.065478 0.677304 -1.077310 20 1 0 0.873784 -2.053858 -0.930950 21 8 0 3.984003 -0.928476 -1.527712 22 8 0 3.601166 -3.109568 -1.196783 23 8 0 3.887756 1.309685 -1.503506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439946 0.000000 3 C 2.415322 1.358304 0.000000 4 C 2.901890 2.492113 1.488684 0.000000 5 C 2.484358 2.881113 2.534971 1.516717 0.000000 6 C 1.358132 2.410653 2.763939 2.519726 1.484665 7 C 2.891866 3.186324 2.999178 2.957792 2.772039 8 C 3.363564 3.032060 2.455376 2.713714 3.230776 9 C 4.646537 4.297219 3.380472 3.131478 3.760866 10 C 4.073165 4.469532 4.034006 3.462212 3.070403 11 H 1.097827 2.190915 3.392876 3.998679 3.479773 12 H 2.188740 1.098303 2.150734 3.485971 3.970418 13 H 3.430031 2.147681 1.102915 2.187790 3.512913 14 H 3.731978 3.300636 2.127812 1.117348 2.172283 15 H 3.616687 3.088096 2.109071 1.126177 2.155820 16 H 2.150461 3.429329 3.863358 3.493363 2.183606 17 H 2.990642 3.433111 3.200146 2.164335 1.126901 18 H 3.360791 3.841843 3.362479 2.173825 1.123556 19 H 3.504127 2.840442 2.407914 3.197865 3.935084 20 H 2.528776 3.168510 3.436660 3.617531 3.168007 21 O 4.973393 5.004864 4.222575 3.591585 3.704726 22 O 4.687697 5.343476 5.015933 4.262012 3.504015 23 O 5.631884 5.058962 3.962266 3.730059 4.635268 6 7 8 9 10 6 C 0.000000 7 C 2.433977 0.000000 8 C 3.237269 1.365197 0.000000 9 C 4.224106 2.312494 1.497438 0.000000 10 C 3.187495 1.497550 2.312741 2.275037 0.000000 11 H 2.152560 3.585326 4.167056 5.538357 4.805252 12 H 3.392709 4.026652 3.737507 5.058903 5.408707 13 H 3.865444 3.766241 2.864987 3.562611 4.749101 14 H 3.219023 2.828172 2.353534 2.250169 3.010159 15 H 3.309994 4.081793 3.770552 4.024459 4.482569 16 H 1.103359 2.907969 3.997126 4.891545 3.363002 17 H 2.109475 3.879109 4.327521 4.804974 4.096046 18 H 2.144567 2.713117 3.334243 3.505382 2.432445 19 H 3.781673 2.223810 1.092081 2.256763 3.370358 20 H 2.281270 1.093014 2.219917 3.365537 2.262622 21 O 4.201840 2.357517 2.357789 1.408495 1.408738 22 O 3.592064 2.507976 3.513760 3.402516 1.216978 23 O 5.281068 3.513303 2.505981 1.216845 3.403392 11 12 13 14 15 11 H 0.000000 12 H 2.493484 0.000000 13 H 4.318239 2.508894 0.000000 14 H 4.814564 4.243597 2.506783 0.000000 15 H 4.673311 3.948169 2.483312 1.810379 0.000000 16 H 2.516582 4.324831 4.962936 4.083409 4.234322 17 H 3.868743 4.442791 4.110690 2.955457 2.246756 18 H 4.285354 4.939473 4.253436 2.293995 2.828555 19 H 4.187577 3.244895 2.530225 3.001153 4.143560 20 H 2.916649 3.882418 4.296503 3.743275 4.710821 21 O 5.827665 5.903571 4.653453 2.744746 4.490944 22 O 5.316872 6.321211 5.818701 3.897114 5.185520 23 O 6.561051 5.726686 3.822224 2.719161 4.392362 16 17 18 19 20 16 H 0.000000 17 H 2.569205 0.000000 18 H 2.447610 1.804151 0.000000 19 H 4.631753 4.961946 4.254627 0.000000 20 H 2.529346 4.164889 3.260751 2.741791 0.000000 21 O 4.585613 4.707231 3.056952 3.361425 3.360963 22 O 3.401928 4.341603 2.630282 4.558990 2.936631 23 O 6.015691 5.582935 4.399786 2.923491 4.552502 21 22 23 21 O 0.000000 22 O 2.239027 0.000000 23 O 2.240360 4.439146 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.562090 0.535231 -0.694179 2 6 0 2.489821 -0.900250 -0.606913 3 6 0 1.542532 -1.471799 0.181099 4 6 0 0.930045 -0.751593 1.331031 5 6 0 1.149272 0.749180 1.338112 6 6 0 1.738505 1.283491 0.084498 7 6 0 -0.312376 0.561948 -1.009808 8 6 0 -0.519104 -0.786697 -0.963087 9 6 0 -1.786454 -1.026368 -0.202360 10 6 0 -1.429639 1.219765 -0.260370 11 1 0 3.220705 0.986196 -1.447890 12 1 0 3.137791 -1.498903 -1.261145 13 1 0 1.401033 -2.565400 0.202005 14 1 0 -0.163064 -0.981802 1.355165 15 1 0 1.389378 -1.182529 2.264617 16 1 0 1.714334 2.383719 0.005023 17 1 0 1.858688 1.012758 2.173073 18 1 0 0.182463 1.276730 1.560255 19 1 0 -0.089921 -1.574368 -1.585997 20 1 0 0.318302 1.134687 -1.694567 21 8 0 -2.325899 0.220897 0.168027 22 8 0 -1.687038 2.364295 0.063408 23 8 0 -2.381794 -2.018759 0.173729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2746748 0.7580050 0.5888784 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3047694587 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.003054 -0.005596 -0.005620 Ang= -0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.579924006683E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9988 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 0.008479645 -0.001844364 -0.001072165 2 6 0.007150525 0.003833807 -0.006338446 3 6 -0.008447469 0.001947439 0.028179755 4 6 -0.003590545 0.002649272 0.002348587 5 6 0.000168960 -0.000050028 -0.003392299 6 6 -0.009451018 -0.006529869 0.028610519 7 6 -0.000268201 0.006485775 -0.029805786 8 6 -0.005075815 -0.010336599 -0.026455005 9 6 -0.000241411 -0.000551312 0.007695043 10 6 -0.001121035 0.002353837 0.006332145 11 1 -0.000630875 0.000078128 -0.002129747 12 1 -0.000696813 0.000145956 -0.002146028 13 1 -0.000761192 -0.000872034 -0.003973242 14 1 0.007202319 0.001358232 0.004000839 15 1 0.001436962 0.001012650 -0.000473402 16 1 -0.000959677 0.001068044 -0.004497343 17 1 0.000071486 -0.000619311 -0.000135696 18 1 0.000969048 -0.000062024 0.000905477 19 1 0.000747806 0.000663965 0.006235139 20 1 0.001176479 -0.000018153 0.003032706 21 8 0.002050434 -0.000102316 -0.000546643 22 8 0.000802763 -0.002155456 -0.002850772 23 8 0.000987624 0.001544359 -0.003523636 ------------------------------------------------------------------- Cartesian Forces: Max 0.029805786 RMS 0.007724897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017896467 RMS 0.002390276 Search for a saddle point. Step number 6 out of a maximum of 138 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 --- -0.05113 0.00763 0.00914 0.01059 0.01187 Eigenvalues --- 0.01605 0.01743 0.01911 0.02106 0.02278 Eigenvalues --- 0.02863 0.03047 0.03202 0.03565 0.03851 Eigenvalues --- 0.04244 0.04347 0.04790 0.05215 0.05644 Eigenvalues --- 0.06282 0.06707 0.06890 0.07449 0.07635 Eigenvalues --- 0.08067 0.08339 0.08877 0.08917 0.10218 Eigenvalues --- 0.10945 0.12472 0.13036 0.15228 0.15879 Eigenvalues --- 0.16049 0.18819 0.21468 0.24959 0.24980 Eigenvalues --- 0.27100 0.29508 0.29780 0.29924 0.31302 Eigenvalues --- 0.31362 0.31453 0.31649 0.32679 0.32684 Eigenvalues --- 0.33084 0.33571 0.33589 0.33896 0.34078 Eigenvalues --- 0.34102 0.36597 0.38568 0.39978 0.41365 Eigenvalues --- 0.41767 0.97202 0.972231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 R21 D74 D67 1 0.40433 0.39982 -0.23613 -0.18515 0.17260 D72 D73 A33 D71 D5 1 -0.17054 -0.16482 -0.16109 0.16018 -0.15746 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02382 0.12224 0.01627 -0.05113 2 R2 0.03420 -0.10489 -0.00047 0.00763 3 R3 -0.00162 0.00312 -0.00719 0.00914 4 R4 0.03438 -0.09459 0.00005 0.01059 5 R5 -0.00154 0.00325 -0.00728 0.01187 6 R6 0.01336 -0.01604 0.00796 0.01605 7 R7 -0.24980 0.40433 0.00104 0.01743 8 R8 0.00399 -0.00048 -0.00057 0.01911 9 R9 0.00221 -0.00064 -0.00017 0.02106 10 R10 0.00546 0.01177 -0.00675 0.02278 11 R11 -0.00044 -0.00539 0.00378 0.02863 12 R12 0.01330 -0.04324 -0.00176 0.03047 13 R13 -0.00125 -0.00116 0.00174 0.03202 14 R14 -0.00053 -0.00125 -0.00078 0.03565 15 R15 -0.21497 0.39982 -0.00164 0.03851 16 R16 0.00406 -0.00547 -0.00268 0.04244 17 R17 0.05351 -0.11134 0.00085 0.04347 18 R18 -0.00533 0.01708 0.00831 0.04790 19 R19 0.00984 -0.01406 -0.00174 0.05215 20 R20 -0.00594 0.01936 -0.00180 0.05644 21 R21 0.46173 -0.23613 -0.00163 0.06282 22 R22 0.00970 -0.00633 -0.00039 0.06707 23 R23 -0.00128 0.00287 -0.00212 0.06890 24 R24 0.00233 -0.00222 0.00099 0.07449 25 R25 -0.00089 0.00295 -0.00278 0.07635 26 R26 0.00233 -0.00355 0.00061 0.08067 27 A1 -0.01266 0.00595 0.00290 0.08339 28 A2 0.01717 -0.01945 0.00076 0.08877 29 A3 -0.00495 0.01537 0.00076 0.08917 30 A4 -0.01175 0.00985 -0.00639 0.10218 31 A5 0.01647 -0.02284 0.01068 0.10945 32 A6 -0.00540 0.01442 0.00033 0.12472 33 A7 -0.02239 0.02120 -0.00502 0.13036 34 A8 -0.00693 0.02357 -0.00317 0.15228 35 A9 -0.01474 0.01815 0.00044 0.15879 36 A10 0.12885 -0.13208 0.00214 0.16049 37 A11 -0.00045 -0.00213 -0.00381 0.18819 38 A12 0.00672 -0.02104 0.00414 0.21468 39 A13 -0.01072 0.00200 -0.00158 0.24959 40 A14 0.00450 0.04166 -0.00089 0.24980 41 A15 -0.00361 -0.02119 0.00495 0.27100 42 A16 0.00783 0.00057 0.00212 0.29508 43 A17 0.00157 -0.00943 0.00477 0.29780 44 A18 0.00062 -0.01622 0.00130 0.29924 45 A19 -0.00721 0.03044 0.00010 0.31302 46 A20 0.00114 -0.01509 0.00044 0.31362 47 A21 0.00355 0.00102 0.00074 0.31453 48 A22 0.00024 -0.02437 0.00027 0.31649 49 A23 0.00090 -0.00485 0.00021 0.32679 50 A24 0.00188 0.01098 -0.00073 0.32684 51 A25 -0.02131 0.02811 0.00457 0.33084 52 A26 0.01641 -0.00345 -0.00009 0.33571 53 A27 -0.01282 0.01259 -0.00237 0.33589 54 A28 0.10438 -0.13914 -0.00170 0.33896 55 A29 -0.00141 0.00239 0.00003 0.34078 56 A30 -0.00696 0.00359 0.00009 0.34102 57 A31 -0.03970 0.04093 -0.00536 0.36597 58 A32 -0.00296 -0.01712 -0.00576 0.38568 59 A33 0.16348 -0.16109 -0.00082 0.39978 60 A34 -0.00928 0.01472 -0.00020 0.41365 61 A35 -0.02059 0.02690 -0.00026 0.41767 62 A36 -0.01228 0.00513 0.00170 0.97202 63 A37 0.04528 -0.05195 0.00268 0.97223 64 A38 -0.04768 0.02084 0.000001000.00000 65 A39 0.11494 -0.09860 0.000001000.00000 66 A40 -0.00718 0.01782 0.000001000.00000 67 A41 0.02998 -0.02677 0.000001000.00000 68 A42 -0.02089 0.01825 0.000001000.00000 69 A43 -0.03510 0.02766 0.000001000.00000 70 A44 -0.01422 0.01008 0.000001000.00000 71 A45 0.10451 -0.10950 0.000001000.00000 72 A46 0.00519 -0.01210 0.000001000.00000 73 A47 0.01290 0.00243 0.000001000.00000 74 A48 -0.01814 0.00838 0.000001000.00000 75 A49 0.00599 -0.00915 0.000001000.00000 76 A50 0.01276 0.00012 0.000001000.00000 77 A51 -0.01877 0.00844 0.000001000.00000 78 A52 -0.16597 0.11416 0.000001000.00000 79 A53 0.00478 -0.01104 0.000001000.00000 80 D1 -0.01868 0.02241 0.000001000.00000 81 D2 -0.02601 0.03792 0.000001000.00000 82 D3 -0.01299 -0.00178 0.000001000.00000 83 D4 -0.02032 0.01373 0.000001000.00000 84 D5 0.13386 -0.15746 0.000001000.00000 85 D6 0.00237 0.00647 0.000001000.00000 86 D7 0.00369 0.00044 0.000001000.00000 87 D8 0.12912 -0.13429 0.000001000.00000 88 D9 -0.00237 0.02963 0.000001000.00000 89 D10 -0.00104 0.02361 0.000001000.00000 90 D11 -0.14566 0.13846 0.000001000.00000 91 D12 -0.00017 -0.00074 0.000001000.00000 92 D13 -0.00307 -0.00233 0.000001000.00000 93 D14 -0.13947 0.12482 0.000001000.00000 94 D15 0.00603 -0.01439 0.000001000.00000 95 D16 0.00313 -0.01598 0.000001000.00000 96 D17 0.18289 -0.15087 0.000001000.00000 97 D18 0.18904 -0.11576 0.000001000.00000 98 D19 0.19012 -0.12502 0.000001000.00000 99 D20 0.11122 -0.09688 0.000001000.00000 100 D21 0.11737 -0.06176 0.000001000.00000 101 D22 0.11844 -0.07103 0.000001000.00000 102 D23 0.04714 -0.01580 0.000001000.00000 103 D24 0.05329 0.01932 0.000001000.00000 104 D25 0.05437 0.01006 0.000001000.00000 105 D26 -0.01384 0.01178 0.000001000.00000 106 D27 -0.01334 0.01359 0.000001000.00000 107 D28 -0.04603 0.04260 0.000001000.00000 108 D29 -0.01564 0.01153 0.000001000.00000 109 D30 -0.01513 0.01334 0.000001000.00000 110 D31 -0.04783 0.04235 0.000001000.00000 111 D32 0.00211 -0.00855 0.000001000.00000 112 D33 0.00261 -0.00674 0.000001000.00000 113 D34 -0.03008 0.02227 0.000001000.00000 114 D35 -0.06731 0.02373 0.000001000.00000 115 D36 -0.06373 0.04573 0.000001000.00000 116 D37 -0.06867 0.04064 0.000001000.00000 117 D38 -0.07157 -0.03366 0.000001000.00000 118 D39 -0.06800 -0.01166 0.000001000.00000 119 D40 -0.07293 -0.01676 0.000001000.00000 120 D41 -0.07768 -0.00886 0.000001000.00000 121 D42 -0.07411 0.01314 0.000001000.00000 122 D43 -0.07904 0.00804 0.000001000.00000 123 D44 0.02101 -0.05923 0.000001000.00000 124 D45 0.01603 -0.02663 0.000001000.00000 125 D46 0.02263 -0.04714 0.000001000.00000 126 D47 -0.08579 0.12683 0.000001000.00000 127 D48 -0.00171 0.03643 0.000001000.00000 128 D49 0.03748 -0.02201 0.000001000.00000 129 D50 -0.08866 0.10958 0.000001000.00000 130 D51 -0.00458 0.01918 0.000001000.00000 131 D52 0.03461 -0.03926 0.000001000.00000 132 D53 -0.08586 0.10682 0.000001000.00000 133 D54 -0.00178 0.01642 0.000001000.00000 134 D55 0.03740 -0.04202 0.000001000.00000 135 D56 0.00426 -0.00849 0.000001000.00000 136 D57 -0.03127 0.02128 0.000001000.00000 137 D58 -0.02417 0.01251 0.000001000.00000 138 D59 0.01883 -0.02731 0.000001000.00000 139 D60 -0.01669 0.00246 0.000001000.00000 140 D61 -0.00959 -0.00631 0.000001000.00000 141 D62 -0.00538 0.00472 0.000001000.00000 142 D63 -0.04091 0.03448 0.000001000.00000 143 D64 -0.03381 0.02571 0.000001000.00000 144 D65 0.00339 0.00341 0.000001000.00000 145 D66 -0.03137 0.00913 0.000001000.00000 146 D67 -0.18160 0.17260 0.000001000.00000 147 D68 0.03639 -0.00901 0.000001000.00000 148 D69 0.00163 -0.00329 0.000001000.00000 149 D70 0.02910 -0.02362 0.000001000.00000 150 D71 -0.14859 0.16018 0.000001000.00000 151 D72 0.18348 -0.17054 0.000001000.00000 152 D73 0.14872 -0.16482 0.000001000.00000 153 D74 0.17618 -0.18515 0.000001000.00000 154 D75 -0.00151 -0.00135 0.000001000.00000 155 D76 0.04768 -0.04234 0.000001000.00000 156 D77 0.04629 -0.06254 0.000001000.00000 157 D78 -0.00573 0.00429 0.000001000.00000 158 D79 -0.00713 -0.01590 0.000001000.00000 159 D80 -0.14085 0.15523 0.000001000.00000 160 D81 -0.14225 0.13503 0.000001000.00000 161 D82 0.02928 -0.04037 0.000001000.00000 162 D83 0.03116 -0.00534 0.000001000.00000 163 D84 0.00293 0.00125 0.000001000.00000 164 D85 0.00481 0.03629 0.000001000.00000 165 D86 0.02838 -0.02754 0.000001000.00000 166 D87 0.03026 0.00749 0.000001000.00000 167 D88 0.13894 -0.14660 0.000001000.00000 168 D89 0.14082 -0.11156 0.000001000.00000 169 D90 -0.01044 0.02596 0.000001000.00000 170 D91 0.00854 -0.00346 0.000001000.00000 171 D92 0.06205 -0.05080 0.000001000.00000 172 D93 -0.00673 0.00199 0.000001000.00000 173 D94 -0.00738 -0.02608 0.000001000.00000 174 D95 0.00798 -0.00435 0.000001000.00000 175 D96 0.00841 0.01185 0.000001000.00000 RFO step: Lambda0=4.737292775D-03 Lambda=-1.25155709D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.02952583 RMS(Int)= 0.00383258 Iteration 2 RMS(Cart)= 0.00503566 RMS(Int)= 0.00027386 Iteration 3 RMS(Cart)= 0.00001054 RMS(Int)= 0.00027369 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72110 0.00184 0.00000 -0.01323 -0.01345 2.70765 R2 2.56650 -0.00643 0.00000 0.01012 0.01004 2.57654 R3 2.07459 0.00063 0.00000 0.00223 0.00223 2.07682 R4 2.56682 -0.00787 0.00000 0.01015 0.01001 2.57683 R5 2.07549 0.00062 0.00000 0.00172 0.00172 2.07721 R6 2.81321 -0.00071 0.00000 -0.00009 0.00009 2.81330 R7 4.63999 0.01317 0.00000 0.00538 0.00542 4.64541 R8 2.08421 -0.00069 0.00000 -0.00015 -0.00015 2.08405 R9 2.86618 0.00263 0.00000 0.00604 0.00618 2.87236 R10 2.11148 0.00468 0.00000 0.00456 0.00475 2.11623 R11 2.12817 0.00039 0.00000 0.00115 0.00115 2.12932 R12 2.80561 0.00119 0.00000 0.00647 0.00667 2.81228 R13 2.12953 0.00003 0.00000 0.00029 0.00029 2.12982 R14 2.12321 0.00032 0.00000 -0.00034 -0.00034 2.12288 R15 4.59955 0.01790 0.00000 0.03234 0.03244 4.63199 R16 2.08505 -0.00067 0.00000 -0.00127 -0.00127 2.08378 R17 2.57985 -0.00375 0.00000 0.01982 0.02006 2.59991 R18 2.82996 -0.00016 0.00000 0.00032 0.00046 2.83042 R19 2.06550 -0.00104 0.00000 0.00101 0.00101 2.06651 R20 2.82975 0.00085 0.00000 -0.00138 -0.00142 2.82833 R21 4.44753 0.01065 0.00000 0.25745 0.25711 4.70465 R22 2.06373 -0.00066 0.00000 0.00089 0.00089 2.06463 R23 2.66167 0.00083 0.00000 0.00525 0.00507 2.66675 R24 2.29950 0.00223 0.00000 0.00296 0.00296 2.30247 R25 2.66213 0.00078 0.00000 0.00502 0.00495 2.66708 R26 2.29976 0.00228 0.00000 0.00296 0.00296 2.30271 A1 2.07608 0.00170 0.00000 0.00466 0.00444 2.08052 A2 2.07285 -0.00104 0.00000 -0.00278 -0.00279 2.07006 A3 2.13071 -0.00071 0.00000 -0.00376 -0.00379 2.12692 A4 2.08247 0.00090 0.00000 -0.00212 -0.00236 2.08011 A5 2.06880 -0.00050 0.00000 0.00156 0.00162 2.07042 A6 2.12666 -0.00039 0.00000 -0.00051 -0.00040 2.12625 A7 2.13116 0.00049 0.00000 0.00042 0.00083 2.13200 A8 1.76993 -0.00272 0.00000 -0.04138 -0.04177 1.72817 A9 2.11495 0.00033 0.00000 -0.00299 -0.00419 2.11076 A10 1.45002 0.00124 0.00000 0.05441 0.05446 1.50448 A11 1.99575 0.00018 0.00000 0.00817 0.00877 2.00452 A12 1.74952 -0.00150 0.00000 -0.02507 -0.02547 1.72405 A13 2.00737 -0.00021 0.00000 -0.00192 -0.00263 2.00475 A14 1.89601 -0.00008 0.00000 0.00403 0.00446 1.90048 A15 1.86233 0.00004 0.00000 0.00431 0.00454 1.86687 A16 1.92322 -0.00024 0.00000 -0.00318 -0.00302 1.92019 A17 1.89210 0.00046 0.00000 0.00302 0.00315 1.89526 A18 1.87788 0.00006 0.00000 -0.00648 -0.00672 1.87116 A19 1.99273 -0.00066 0.00000 0.00156 0.00145 1.99419 A20 1.90275 0.00009 0.00000 -0.00280 -0.00277 1.89998 A21 1.91893 0.00042 0.00000 0.00157 0.00159 1.92053 A22 1.86670 0.00027 0.00000 -0.00006 -0.00007 1.86663 A23 1.91716 0.00040 0.00000 0.00264 0.00270 1.91986 A24 1.86021 -0.00052 0.00000 -0.00341 -0.00342 1.85679 A25 2.12529 -0.00074 0.00000 -0.00521 -0.00503 2.12025 A26 1.66078 -0.00265 0.00000 -0.02063 -0.02078 1.64000 A27 2.11925 0.00071 0.00000 -0.00353 -0.00431 2.11494 A28 1.50929 0.00158 0.00000 0.04272 0.04288 1.55216 A29 1.99434 0.00093 0.00000 0.01272 0.01325 2.00759 A30 1.81807 -0.00167 0.00000 -0.03201 -0.03243 1.78564 A31 1.98784 -0.00271 0.00000 -0.03450 -0.03465 1.95319 A32 1.84774 -0.00049 0.00000 -0.01186 -0.01254 1.83521 A33 1.20268 0.00134 0.00000 0.06042 0.06071 1.26339 A34 1.87951 0.00100 0.00000 -0.00196 -0.00240 1.87711 A35 2.24780 -0.00033 0.00000 -0.00072 -0.00014 2.24766 A36 2.11044 -0.00014 0.00000 -0.00236 -0.00262 2.10782 A37 1.73599 0.00152 0.00000 0.02627 0.02635 1.76234 A38 2.01444 -0.00128 0.00000 -0.04488 -0.04505 1.96939 A39 1.30215 -0.00145 0.00000 0.02539 0.02586 1.32801 A40 1.87933 0.00014 0.00000 -0.00092 -0.00067 1.87865 A41 1.66363 0.00205 0.00000 0.01702 0.01711 1.68074 A42 2.25684 -0.00010 0.00000 -0.00747 -0.00806 2.24878 A43 1.17490 0.00038 0.00000 -0.02023 -0.01994 1.15496 A44 2.10242 0.00031 0.00000 0.00362 0.00382 2.10624 A45 2.02929 -0.00302 0.00000 0.01188 0.01176 2.04104 A46 1.89231 0.00000 0.00000 0.00037 0.00033 1.89264 A47 2.34846 0.00099 0.00000 0.00456 0.00452 2.35298 A48 2.04152 -0.00093 0.00000 -0.00426 -0.00430 2.03723 A49 1.89165 -0.00007 0.00000 0.00027 0.00054 1.89219 A50 2.35188 0.00089 0.00000 0.00327 0.00313 2.35502 A51 2.03910 -0.00079 0.00000 -0.00349 -0.00362 2.03547 A52 1.68066 0.00098 0.00000 -0.05233 -0.05207 1.62859 A53 1.87995 -0.00111 0.00000 0.00223 0.00219 1.88214 D1 0.07675 -0.00060 0.00000 -0.02319 -0.02334 0.05341 D2 3.11035 -0.00057 0.00000 -0.03423 -0.03443 3.07592 D3 -2.97631 0.00006 0.00000 0.00038 0.00033 -2.97598 D4 0.05729 0.00008 0.00000 -0.01065 -0.01075 0.04654 D5 0.40166 -0.00158 0.00000 0.01902 0.01907 0.42072 D6 -1.15242 -0.00174 0.00000 -0.01818 -0.01820 -1.17062 D7 -3.07346 0.00186 0.00000 0.03592 0.03602 -3.03744 D8 -2.83154 -0.00227 0.00000 -0.00530 -0.00534 -2.83687 D9 1.89757 -0.00243 0.00000 -0.04250 -0.04261 1.85497 D10 -0.02346 0.00117 0.00000 0.01160 0.01161 -0.01185 D11 -0.41773 0.00243 0.00000 -0.00530 -0.00528 -0.42301 D12 1.13458 0.00231 0.00000 0.03404 0.03370 1.16828 D13 3.04602 -0.00136 0.00000 -0.02797 -0.02803 3.01799 D14 2.83556 0.00241 0.00000 0.00600 0.00605 2.84161 D15 -1.89530 0.00229 0.00000 0.04533 0.04502 -1.85028 D16 0.01613 -0.00138 0.00000 -0.01668 -0.01670 -0.00057 D17 0.27296 -0.00232 0.00000 0.03339 0.03339 0.30636 D18 2.43730 -0.00285 0.00000 0.03099 0.03103 2.46833 D19 -1.82590 -0.00280 0.00000 0.02767 0.02778 -1.79812 D20 -1.45761 0.00014 0.00000 0.04873 0.04890 -1.40871 D21 0.70673 -0.00039 0.00000 0.04634 0.04654 0.75327 D22 2.72671 -0.00034 0.00000 0.04302 0.04329 2.77000 D23 3.11266 0.00126 0.00000 0.05283 0.05273 -3.11779 D24 -1.00619 0.00072 0.00000 0.05043 0.05037 -0.95581 D25 1.01380 0.00078 0.00000 0.04711 0.04712 1.06092 D26 -0.93563 0.00000 0.00000 -0.01892 -0.01891 -0.95454 D27 -2.93995 -0.00057 0.00000 -0.01550 -0.01507 -2.95502 D28 1.30419 -0.00043 0.00000 -0.03256 -0.03165 1.27254 D29 1.18401 0.00075 0.00000 -0.00888 -0.00973 1.17427 D30 -0.82032 0.00018 0.00000 -0.00546 -0.00589 -0.82621 D31 -2.85936 0.00032 0.00000 -0.02252 -0.02247 -2.88182 D32 -3.11676 0.00119 0.00000 0.00862 0.00759 -3.10917 D33 1.16210 0.00062 0.00000 0.01204 0.01143 1.17354 D34 -0.87694 0.00076 0.00000 -0.00502 -0.00515 -0.88208 D35 0.17165 0.00012 0.00000 -0.03341 -0.03340 0.13826 D36 -1.91448 0.00014 0.00000 -0.03236 -0.03229 -1.94677 D37 2.33535 0.00048 0.00000 -0.02753 -0.02747 2.30788 D38 -1.97825 0.00057 0.00000 -0.03480 -0.03497 -2.01322 D39 2.21880 0.00059 0.00000 -0.03376 -0.03386 2.18493 D40 0.18545 0.00093 0.00000 -0.02893 -0.02905 0.15640 D41 2.25406 0.00037 0.00000 -0.02696 -0.02701 2.22705 D42 0.16792 0.00039 0.00000 -0.02591 -0.02590 0.14202 D43 -1.86543 0.00073 0.00000 -0.02108 -0.02108 -1.88651 D44 -0.74312 -0.00023 0.00000 0.00150 0.00208 -0.74104 D45 1.47050 -0.00072 0.00000 -0.00030 -0.00020 1.47030 D46 -2.75302 -0.00027 0.00000 -0.00223 -0.00198 -2.75500 D47 -0.51291 0.00233 0.00000 0.01081 0.01089 -0.50202 D48 1.12570 0.00020 0.00000 0.01298 0.01282 1.13852 D49 2.94012 -0.00088 0.00000 -0.00235 -0.00220 2.93792 D50 1.59341 0.00222 0.00000 0.00821 0.00826 1.60167 D51 -3.05116 0.00009 0.00000 0.01039 0.01019 -3.04098 D52 -1.23674 -0.00099 0.00000 -0.00495 -0.00484 -1.24157 D53 -2.67757 0.00195 0.00000 0.00551 0.00556 -2.67201 D54 -1.03896 -0.00018 0.00000 0.00768 0.00749 -1.03147 D55 0.77547 -0.00125 0.00000 -0.00766 -0.00753 0.76794 D56 1.02945 -0.00003 0.00000 0.00842 0.00794 1.03739 D57 3.09114 -0.00063 0.00000 -0.02103 -0.02108 3.07006 D58 -1.13998 -0.00048 0.00000 -0.01297 -0.01293 -1.15291 D59 -1.09300 0.00057 0.00000 0.01039 0.01008 -1.08292 D60 0.96869 -0.00004 0.00000 -0.01906 -0.01895 0.94974 D61 3.02076 0.00012 0.00000 -0.01100 -0.01080 3.00996 D62 -3.08531 -0.00071 0.00000 -0.01192 -0.01179 -3.09710 D63 -1.02362 -0.00131 0.00000 -0.04137 -0.04082 -1.06443 D64 1.02845 -0.00116 0.00000 -0.03331 -0.03267 0.99578 D65 -0.04605 -0.00023 0.00000 0.00364 0.00379 -0.04226 D66 2.05977 -0.00089 0.00000 -0.03452 -0.03454 2.02522 D67 -1.40396 0.00042 0.00000 -0.05028 -0.05018 -1.45414 D68 -2.08942 0.00130 0.00000 0.03981 0.04000 -2.04942 D69 0.01640 0.00064 0.00000 0.00165 0.00167 0.01807 D70 -1.16803 -0.00038 0.00000 0.01766 0.01742 -1.15061 D71 2.83586 0.00195 0.00000 -0.01411 -0.01396 2.82189 D72 1.37530 -0.00058 0.00000 0.05767 0.05787 1.43317 D73 -2.80207 -0.00124 0.00000 0.01951 0.01954 -2.78253 D74 2.29669 -0.00226 0.00000 0.03551 0.03528 2.33197 D75 0.01739 0.00007 0.00000 0.00374 0.00390 0.02129 D76 -2.18134 0.00209 0.00000 0.04709 0.04718 -2.13415 D77 0.92208 0.00290 0.00000 0.04875 0.04876 0.97083 D78 -0.04881 -0.00083 0.00000 -0.00122 -0.00121 -0.05002 D79 3.05460 -0.00003 0.00000 0.00044 0.00036 3.05496 D80 2.80013 0.00081 0.00000 -0.01703 -0.01682 2.78331 D81 -0.37964 0.00161 0.00000 -0.01538 -0.01525 -0.39489 D82 1.94156 0.00104 0.00000 0.00694 0.00707 1.94863 D83 -1.15162 -0.00046 0.00000 -0.01116 -0.01113 -1.16274 D84 0.02113 -0.00026 0.00000 -0.00153 -0.00157 0.01955 D85 -3.07205 -0.00175 0.00000 -0.01963 -0.01977 -3.09182 D86 1.56416 0.00213 0.00000 0.01147 0.01164 1.57580 D87 -1.52902 0.00063 0.00000 -0.00663 -0.00655 -1.53557 D88 -2.83231 -0.00134 0.00000 0.01491 0.01506 -2.81725 D89 0.35771 -0.00284 0.00000 -0.00319 -0.00313 0.35457 D90 -1.19571 -0.00114 0.00000 -0.01244 -0.01238 -1.20809 D91 -3.06243 -0.00045 0.00000 -0.00510 -0.00495 -3.06739 D92 1.23142 -0.00165 0.00000 0.00077 0.00073 1.23215 D93 -0.05157 -0.00022 0.00000 0.00066 0.00071 -0.05086 D94 3.05131 0.00103 0.00000 0.01538 0.01541 3.06673 D95 0.06144 0.00059 0.00000 0.00039 0.00037 0.06181 D96 -3.04978 -0.00009 0.00000 -0.00108 -0.00102 -3.05080 Item Value Threshold Converged? Maximum Force 0.017896 0.000450 NO RMS Force 0.002390 0.000300 NO Maximum Displacement 0.167176 0.001800 NO RMS Displacement 0.033291 0.001200 NO Predicted change in Energy=-3.861640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031467 -1.554348 1.395174 2 6 0 0.056547 -0.122068 1.425899 3 6 0 1.253000 0.524264 1.325108 4 6 0 2.538118 -0.123748 1.705737 5 6 0 2.484312 -1.639427 1.806625 6 6 0 1.208661 -2.239082 1.329282 7 6 0 1.737025 -1.450741 -0.930685 8 6 0 1.822953 -0.078845 -0.988844 9 6 0 3.232208 0.272376 -1.350396 10 6 0 3.097466 -2.001562 -1.229310 11 1 0 -0.940145 -2.062048 1.317574 12 1 0 -0.898687 0.421707 1.415716 13 1 0 1.298093 1.621973 1.228959 14 1 0 3.329531 0.184013 0.975641 15 1 0 2.831437 0.292969 2.710704 16 1 0 1.225626 -3.334728 1.206024 17 1 0 2.603254 -1.937107 2.887128 18 1 0 3.351904 -2.092916 1.255618 19 1 0 1.020120 0.654018 -1.098573 20 1 0 0.848944 -2.084985 -1.000671 21 8 0 3.959170 -0.924182 -1.527046 22 8 0 3.592770 -3.114881 -1.235904 23 8 0 3.849362 1.313856 -1.488125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432829 0.000000 3 C 2.411987 1.363600 0.000000 4 C 2.902820 2.497300 1.488733 0.000000 5 C 2.488570 2.888144 2.535655 1.519985 0.000000 6 C 1.363448 2.412146 2.763705 2.526621 1.488197 7 C 2.886050 3.184787 3.037027 3.058330 2.843749 8 C 3.327172 2.992164 2.458244 2.788233 3.269168 9 C 4.595631 4.236535 3.337519 3.158896 3.765783 10 C 4.060576 4.453069 4.038181 3.528960 3.118334 11 H 1.099004 2.183724 3.391010 4.000749 3.484923 12 H 2.184124 1.099211 2.156034 3.491885 3.980673 13 H 3.423592 2.149861 1.102834 2.193746 3.518173 14 H 3.751684 3.317957 2.133044 1.119862 2.174824 15 H 3.603197 3.085935 2.113016 1.126787 2.161482 16 H 2.152103 3.425825 3.860926 3.504674 2.195236 17 H 2.997752 3.451851 3.212700 2.165225 1.127052 18 H 3.366725 3.843517 3.355572 2.177723 1.123378 19 H 3.474635 2.811360 2.438299 3.282285 3.980443 20 H 2.586488 3.220121 3.518621 3.744917 3.279308 21 O 4.935923 4.959208 4.190005 3.620908 3.714855 22 O 4.694754 5.342939 5.027593 4.325785 3.558459 23 O 5.578202 4.993883 3.908815 3.739896 4.630402 6 7 8 9 10 6 C 0.000000 7 C 2.451143 0.000000 8 C 3.227644 1.375814 0.000000 9 C 4.193189 2.319669 1.496688 0.000000 10 C 3.189106 1.497792 2.319277 2.281142 0.000000 11 H 2.156118 3.549028 4.109424 5.475046 4.774158 12 H 3.395318 3.994826 3.666031 4.973728 5.370068 13 H 3.863394 3.781309 2.843750 3.495037 4.734009 14 H 3.239527 2.973647 2.489592 2.329748 3.113262 15 H 3.309533 4.183059 3.852524 4.080879 4.567204 16 H 1.102688 2.894212 3.971777 4.855188 3.348428 17 H 2.112573 3.944947 4.368657 4.820167 4.146500 18 H 2.149484 2.792875 3.381092 3.521398 2.499591 19 H 3.781541 2.229832 1.092553 2.258849 3.374102 20 H 2.362588 1.093550 2.230119 3.370372 2.261656 21 O 4.177664 2.360263 2.359593 1.411181 1.411356 22 O 3.609872 2.511237 3.522897 3.408317 1.218544 23 O 5.247328 3.523592 2.509030 1.218412 3.409446 11 12 13 14 15 11 H 0.000000 12 H 2.486038 0.000000 13 H 4.311563 2.510251 0.000000 14 H 4.836511 4.257697 2.501727 0.000000 15 H 4.659586 3.950619 2.512561 1.808429 0.000000 16 H 2.514502 4.320588 4.957284 4.106218 4.242980 17 H 3.877472 4.471313 4.137635 2.946254 2.248651 18 H 4.292607 4.941304 4.244909 2.294187 2.842641 19 H 4.130063 3.171346 2.536063 3.139530 4.233417 20 H 2.928416 3.895721 4.349084 3.899676 4.833141 21 O 5.778399 5.836955 4.599979 2.808556 4.551019 22 O 5.308109 6.301724 5.811960 3.980317 5.269610 23 O 6.496772 5.636683 3.739847 2.759876 4.439432 16 17 18 19 20 16 H 0.000000 17 H 2.584050 0.000000 18 H 2.462847 1.801826 0.000000 19 H 4.611236 5.010595 4.304078 0.000000 20 H 2.563834 4.267839 3.369824 2.746093 0.000000 21 O 4.555510 4.727522 3.078625 3.363380 3.361256 22 O 3.408037 4.400646 2.703722 4.565303 2.940170 23 O 5.979278 5.591457 4.402464 2.931168 4.559851 21 22 23 21 O 0.000000 22 O 2.240128 0.000000 23 O 2.241068 4.443328 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.526023 0.560178 -0.712357 2 6 0 2.460619 -0.869734 -0.648531 3 6 0 1.543404 -1.457391 0.171701 4 6 0 0.983196 -0.760276 1.361879 5 6 0 1.168721 0.748342 1.364975 6 6 0 1.713374 1.300006 0.094641 7 6 0 -0.341206 0.592991 -1.039791 8 6 0 -0.510058 -0.771612 -0.992756 9 6 0 -1.748176 -1.048287 -0.198659 10 6 0 -1.455409 1.213307 -0.254208 11 1 0 3.153094 1.024191 -1.486491 12 1 0 3.073953 -1.456658 -1.346819 13 1 0 1.387960 -2.549133 0.158268 14 1 0 -0.104079 -1.013002 1.451621 15 1 0 1.500621 -1.187687 2.266997 16 1 0 1.665741 2.397975 0.004556 17 1 0 1.895158 1.024421 2.181258 18 1 0 0.198817 1.254916 1.619228 19 1 0 -0.082427 -1.537863 -1.643649 20 1 0 0.241076 1.187048 -1.749647 21 8 0 -2.311404 0.184589 0.194052 22 8 0 -1.740969 2.348152 0.085546 23 8 0 -2.319233 -2.056411 0.178315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2527793 0.7598762 0.5929720 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.5196578421 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.004257 -0.004921 -0.007011 Ang= -1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.611648633954E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9987 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 0.011902851 -0.009416340 -0.003140608 2 6 0.012375301 0.010017079 -0.005509020 3 6 -0.011904910 0.000048189 0.024830772 4 6 -0.003598820 0.000804250 -0.000719870 5 6 -0.002102464 -0.000001748 -0.004016674 6 6 -0.011029772 -0.000508152 0.025263664 7 6 0.002006715 0.016964470 -0.027108885 8 6 -0.003838441 -0.020902689 -0.022984605 9 6 0.000851376 -0.001862860 0.007597945 10 6 0.000440376 0.002933811 0.007045402 11 1 0.000036554 -0.000126469 -0.001619707 12 1 0.000120942 0.000132219 -0.001802831 13 1 -0.000193572 -0.001188588 -0.002881320 14 1 0.004334085 0.000766126 0.001944706 15 1 0.000678556 0.000562990 -0.000794588 16 1 -0.000078442 0.001333912 -0.003457754 17 1 -0.000204343 -0.000594436 -0.000322383 18 1 0.000301694 0.000171567 -0.000207321 19 1 0.001207196 0.000165338 0.006680463 20 1 0.001529500 0.000734089 0.005282621 21 8 -0.000839868 0.000108714 0.000726241 22 8 -0.000969965 0.001213668 -0.002549866 23 8 -0.001024549 -0.001355140 -0.002256383 ------------------------------------------------------------------- Cartesian Forces: Max 0.027108885 RMS 0.007943533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014629906 RMS 0.002582197 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03694 0.00666 0.00762 0.01052 0.01143 Eigenvalues --- 0.01449 0.01755 0.01923 0.02124 0.02168 Eigenvalues --- 0.02872 0.03091 0.03338 0.03610 0.03871 Eigenvalues --- 0.04224 0.04418 0.04683 0.05191 0.05637 Eigenvalues --- 0.06313 0.06791 0.07023 0.07466 0.07555 Eigenvalues --- 0.08168 0.08476 0.08860 0.08923 0.10239 Eigenvalues --- 0.10929 0.12264 0.12857 0.15072 0.15834 Eigenvalues --- 0.16022 0.18790 0.21340 0.24974 0.24986 Eigenvalues --- 0.27124 0.29638 0.29923 0.30047 0.31302 Eigenvalues --- 0.31362 0.31453 0.31673 0.32683 0.32687 Eigenvalues --- 0.33235 0.33572 0.33589 0.33957 0.34079 Eigenvalues --- 0.34102 0.36687 0.38650 0.40468 0.41372 Eigenvalues --- 0.41814 0.97206 0.972521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 D73 D80 D71 1 0.45143 0.43722 -0.16719 0.16710 0.16618 D74 D47 D8 D88 D5 1 -0.16367 0.16316 -0.16141 -0.15857 -0.15483 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02709 0.11396 0.02195 -0.03694 2 R2 0.03759 -0.09094 0.00529 0.00666 3 R3 -0.00156 0.00501 -0.00017 0.00762 4 R4 0.03772 -0.07865 0.00000 0.01052 5 R5 -0.00154 0.00456 0.00335 0.01143 6 R6 0.01544 -0.01829 0.00196 0.01449 7 R7 -0.26551 0.43722 0.00030 0.01755 8 R8 0.00427 0.00047 -0.00022 0.01923 9 R9 0.00333 0.00092 -0.00046 0.02124 10 R10 0.00636 0.00968 -0.00275 0.02168 11 R11 -0.00068 -0.00446 0.00175 0.02872 12 R12 0.01576 -0.04159 -0.00038 0.03091 13 R13 -0.00148 -0.00078 0.00086 0.03338 14 R14 -0.00062 -0.00260 -0.00050 0.03610 15 R15 -0.23302 0.45143 -0.00081 0.03871 16 R16 0.00427 -0.00615 -0.00154 0.04224 17 R17 0.05696 -0.08824 -0.00098 0.04418 18 R18 -0.00394 0.02075 0.00479 0.04683 19 R19 0.01013 -0.01249 -0.00082 0.05191 20 R20 -0.00496 0.01969 -0.00074 0.05637 21 R21 0.43727 0.04652 -0.00108 0.06313 22 R22 0.01005 -0.00450 -0.00066 0.06791 23 R23 -0.00121 0.00953 -0.00210 0.07023 24 R24 0.00234 0.00004 0.00088 0.07466 25 R25 -0.00068 0.00943 -0.00245 0.07555 26 R26 0.00234 -0.00142 0.00098 0.08168 27 A1 -0.01271 0.01061 0.00141 0.08476 28 A2 0.01821 -0.02435 0.00033 0.08860 29 A3 -0.00587 0.01325 0.00094 0.08923 30 A4 -0.01245 0.00696 -0.00394 0.10239 31 A5 0.01791 -0.02331 0.00629 0.10929 32 A6 -0.00585 0.01620 -0.00055 0.12264 33 A7 -0.02286 0.02375 -0.00342 0.12857 34 A8 -0.00757 -0.01936 -0.00239 0.15072 35 A9 -0.01505 0.01513 0.00020 0.15834 36 A10 0.12776 -0.08484 -0.00212 0.16022 37 A11 0.00244 0.00694 -0.00218 0.18790 38 A12 0.00852 -0.05799 0.00172 0.21340 39 A13 -0.01331 0.00531 -0.00084 0.24974 40 A14 0.00543 0.04859 -0.00009 0.24986 41 A15 -0.00174 -0.01947 0.00202 0.27124 42 A16 0.00801 -0.00182 0.00139 0.29638 43 A17 0.00276 -0.01164 -0.00052 0.29923 44 A18 -0.00078 -0.02433 -0.00848 0.30047 45 A19 -0.00753 0.03357 0.00003 0.31302 46 A20 0.00116 -0.02028 0.00031 0.31362 47 A21 0.00341 0.00382 0.00040 0.31453 48 A22 0.00083 -0.02540 0.00137 0.31673 49 A23 0.00062 -0.00263 -0.00039 0.32683 50 A24 0.00208 0.00819 -0.00120 0.32687 51 A25 -0.02265 0.03011 -0.00136 0.33235 52 A26 0.01763 -0.02386 -0.00033 0.33572 53 A27 -0.01345 0.00711 -0.00204 0.33589 54 A28 0.10426 -0.11368 -0.00127 0.33957 55 A29 0.00136 0.01480 0.00010 0.34079 56 A30 -0.00610 -0.03457 0.00011 0.34102 57 A31 -0.03915 0.01070 -0.00877 0.36687 58 A32 -0.00192 -0.03317 -0.00961 0.38650 59 A33 0.16543 -0.11834 -0.01467 0.40468 60 A34 -0.01044 0.01161 -0.00012 0.41372 61 A35 -0.02213 0.03383 -0.00457 0.41814 62 A36 -0.01353 0.00517 -0.00045 0.97206 63 A37 0.04595 -0.03086 -0.00202 0.97252 64 A38 -0.04617 -0.02954 0.000001000.00000 65 A39 0.11943 -0.08185 0.000001000.00000 66 A40 -0.00714 0.01878 0.000001000.00000 67 A41 0.02842 -0.01311 0.000001000.00000 68 A42 -0.02570 0.01348 0.000001000.00000 69 A43 -0.03043 0.00064 0.000001000.00000 70 A44 -0.01355 0.01779 0.000001000.00000 71 A45 0.10711 -0.10355 0.000001000.00000 72 A46 0.00526 -0.01365 0.000001000.00000 73 A47 0.01132 0.00667 0.000001000.00000 74 A48 -0.01654 0.00630 0.000001000.00000 75 A49 0.00661 -0.00963 0.000001000.00000 76 A50 0.01073 0.00215 0.000001000.00000 77 A51 -0.01732 0.00658 0.000001000.00000 78 A52 -0.16148 0.05531 0.000001000.00000 79 A53 0.00535 -0.00603 0.000001000.00000 80 D1 -0.02011 -0.00466 0.000001000.00000 81 D2 -0.02408 -0.00496 0.000001000.00000 82 D3 -0.01608 -0.00072 0.000001000.00000 83 D4 -0.02006 -0.00102 0.000001000.00000 84 D5 0.13547 -0.15483 0.000001000.00000 85 D6 0.00395 -0.00902 0.000001000.00000 86 D7 0.00319 0.04613 0.000001000.00000 87 D8 0.13289 -0.16141 0.000001000.00000 88 D9 0.00138 -0.01560 0.000001000.00000 89 D10 0.00061 0.03955 0.000001000.00000 90 D11 -0.14496 0.14747 0.000001000.00000 91 D12 -0.00118 0.03805 0.000001000.00000 92 D13 -0.00097 -0.04017 0.000001000.00000 93 D14 -0.14252 0.15060 0.000001000.00000 94 D15 0.00127 0.04118 0.000001000.00000 95 D16 0.00147 -0.03704 0.000001000.00000 96 D17 0.18184 -0.12004 0.000001000.00000 97 D18 0.18706 -0.08031 0.000001000.00000 98 D19 0.18796 -0.09462 0.000001000.00000 99 D20 0.11142 -0.04467 0.000001000.00000 100 D21 0.11663 -0.00495 0.000001000.00000 101 D22 0.11753 -0.01925 0.000001000.00000 102 D23 0.04348 0.05814 0.000001000.00000 103 D24 0.04869 0.09786 0.000001000.00000 104 D25 0.04959 0.08355 0.000001000.00000 105 D26 -0.01581 -0.01054 0.000001000.00000 106 D27 -0.01414 -0.00326 0.000001000.00000 107 D28 -0.04337 0.00398 0.000001000.00000 108 D29 -0.02052 0.00076 0.000001000.00000 109 D30 -0.01885 0.00804 0.000001000.00000 110 D31 -0.04808 0.01528 0.000001000.00000 111 D32 -0.00025 -0.00392 0.000001000.00000 112 D33 0.00141 0.00337 0.000001000.00000 113 D34 -0.02781 0.01061 0.000001000.00000 114 D35 -0.06532 -0.02673 0.000001000.00000 115 D36 -0.06233 -0.00170 0.000001000.00000 116 D37 -0.06742 -0.00205 0.000001000.00000 117 D38 -0.06904 -0.09372 0.000001000.00000 118 D39 -0.06606 -0.06869 0.000001000.00000 119 D40 -0.07114 -0.06904 0.000001000.00000 120 D41 -0.07422 -0.05664 0.000001000.00000 121 D42 -0.07123 -0.03161 0.000001000.00000 122 D43 -0.07632 -0.03195 0.000001000.00000 123 D44 0.02432 -0.07001 0.000001000.00000 124 D45 0.01683 -0.03005 0.000001000.00000 125 D46 0.02403 -0.05897 0.000001000.00000 126 D47 -0.08707 0.16316 0.000001000.00000 127 D48 -0.00307 0.06626 0.000001000.00000 128 D49 0.03981 -0.02469 0.000001000.00000 129 D50 -0.08969 0.14057 0.000001000.00000 130 D51 -0.00569 0.04367 0.000001000.00000 131 D52 0.03719 -0.04728 0.000001000.00000 132 D53 -0.08646 0.13505 0.000001000.00000 133 D54 -0.00247 0.03815 0.000001000.00000 134 D55 0.04042 -0.05280 0.000001000.00000 135 D56 0.00273 -0.00372 0.000001000.00000 136 D57 -0.03049 -0.00391 0.000001000.00000 137 D58 -0.02162 -0.00758 0.000001000.00000 138 D59 0.01779 -0.02547 0.000001000.00000 139 D60 -0.01542 -0.02566 0.000001000.00000 140 D61 -0.00655 -0.02933 0.000001000.00000 141 D62 -0.00736 -0.01135 0.000001000.00000 142 D63 -0.04057 -0.01154 0.000001000.00000 143 D64 -0.03170 -0.01521 0.000001000.00000 144 D65 0.00475 0.01031 0.000001000.00000 145 D66 -0.02834 -0.02982 0.000001000.00000 146 D67 -0.18313 0.13886 0.000001000.00000 147 D68 0.03423 0.03764 0.000001000.00000 148 D69 0.00114 -0.00249 0.000001000.00000 149 D70 0.02448 0.00104 0.000001000.00000 150 D71 -0.15364 0.16618 0.000001000.00000 151 D72 0.18643 -0.12707 0.000001000.00000 152 D73 0.15334 -0.16719 0.000001000.00000 153 D74 0.17668 -0.16367 0.000001000.00000 154 D75 -0.00145 0.00148 0.000001000.00000 155 D76 0.04723 0.01067 0.000001000.00000 156 D77 0.04720 -0.02213 0.000001000.00000 157 D78 -0.00417 0.01163 0.000001000.00000 158 D79 -0.00420 -0.02117 0.000001000.00000 159 D80 -0.14383 0.16710 0.000001000.00000 160 D81 -0.14386 0.13430 0.000001000.00000 161 D82 0.03001 -0.04824 0.000001000.00000 162 D83 0.02876 -0.01849 0.000001000.00000 163 D84 0.00218 -0.00739 0.000001000.00000 164 D85 0.00093 0.02236 0.000001000.00000 165 D86 0.02791 -0.03051 0.000001000.00000 166 D87 0.02665 -0.00076 0.000001000.00000 167 D88 0.14481 -0.15857 0.000001000.00000 168 D89 0.14356 -0.12882 0.000001000.00000 169 D90 -0.01073 0.02114 0.000001000.00000 170 D91 0.00876 -0.00499 0.000001000.00000 171 D92 0.06315 -0.05257 0.000001000.00000 172 D93 -0.00502 0.01496 0.000001000.00000 173 D94 -0.00356 -0.00858 0.000001000.00000 174 D95 0.00604 -0.01680 0.000001000.00000 175 D96 0.00550 0.00920 0.000001000.00000 RFO step: Lambda0=1.021733087D-02 Lambda=-6.14059322D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.03964705 RMS(Int)= 0.00075504 Iteration 2 RMS(Cart)= 0.00076193 RMS(Int)= 0.00040779 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00040779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70765 0.00534 0.00000 -0.02537 -0.02569 2.68196 R2 2.57654 -0.01257 0.00000 0.00507 0.00486 2.58140 R3 2.07682 0.00014 0.00000 -0.00034 -0.00034 2.07648 R4 2.57683 -0.01384 0.00000 0.00009 -0.00002 2.57681 R5 2.07721 -0.00002 0.00000 -0.00119 -0.00119 2.07601 R6 2.81330 -0.00246 0.00000 -0.00170 -0.00082 2.81248 R7 4.64541 0.01036 0.00000 -0.11680 -0.11653 4.52888 R8 2.08405 -0.00094 0.00000 -0.00240 -0.00240 2.08165 R9 2.87236 -0.00002 0.00000 0.00041 0.00082 2.87318 R10 2.11623 0.00261 0.00000 0.00182 0.00240 2.11864 R11 2.12932 -0.00032 0.00000 -0.00044 -0.00044 2.12888 R12 2.81228 -0.00301 0.00000 0.00341 0.00396 2.81624 R13 2.12982 -0.00017 0.00000 -0.00041 -0.00041 2.12941 R14 2.12288 0.00027 0.00000 0.00088 0.00088 2.12375 R15 4.63199 0.01320 0.00000 -0.10479 -0.10481 4.52718 R16 2.08378 -0.00094 0.00000 -0.00145 -0.00145 2.08232 R17 2.59991 -0.01463 0.00000 -0.00556 -0.00545 2.59447 R18 2.83042 -0.00230 0.00000 -0.01466 -0.01450 2.81592 R19 2.06651 -0.00201 0.00000 -0.00111 -0.00111 2.06540 R20 2.82833 -0.00150 0.00000 -0.01499 -0.01502 2.81331 R21 4.70465 0.00581 0.00000 0.17624 0.17507 4.87972 R22 2.06463 -0.00145 0.00000 -0.00221 -0.00221 2.06242 R23 2.66675 -0.00327 0.00000 -0.00907 -0.00929 2.65745 R24 2.30247 -0.00142 0.00000 -0.00132 -0.00132 2.30114 R25 2.66708 -0.00335 0.00000 -0.00932 -0.00945 2.65763 R26 2.30271 -0.00149 0.00000 -0.00103 -0.00103 2.30168 A1 2.08052 0.00083 0.00000 -0.00207 -0.00254 2.07799 A2 2.07006 -0.00016 0.00000 0.00980 0.01000 2.08006 A3 2.12692 -0.00072 0.00000 -0.00898 -0.00880 2.11813 A4 2.08011 0.00063 0.00000 -0.00209 -0.00245 2.07767 A5 2.07042 0.00000 0.00000 0.01030 0.01042 2.08084 A6 2.12625 -0.00066 0.00000 -0.00948 -0.00931 2.11694 A7 2.13200 0.00051 0.00000 -0.00659 -0.00654 2.12545 A8 1.72817 -0.00255 0.00000 -0.03468 -0.03490 1.69327 A9 2.11076 0.00015 0.00000 -0.00631 -0.00655 2.10422 A10 1.50448 0.00010 0.00000 0.06540 0.06573 1.57021 A11 2.00452 0.00023 0.00000 0.00478 0.00444 2.00896 A12 1.72405 -0.00050 0.00000 0.00212 0.00175 1.72580 A13 2.00475 -0.00030 0.00000 -0.00583 -0.00705 1.99769 A14 1.90048 0.00038 0.00000 -0.01033 -0.00936 1.89111 A15 1.86687 -0.00030 0.00000 0.00837 0.00859 1.87546 A16 1.92019 -0.00045 0.00000 -0.00236 -0.00233 1.91786 A17 1.89526 0.00069 0.00000 0.00800 0.00836 1.90362 A18 1.87116 0.00000 0.00000 0.00320 0.00272 1.87387 A19 1.99419 -0.00049 0.00000 -0.00714 -0.00719 1.98700 A20 1.89998 0.00039 0.00000 0.00449 0.00457 1.90455 A21 1.92053 0.00014 0.00000 -0.00028 -0.00035 1.92018 A22 1.86663 -0.00006 0.00000 0.00389 0.00374 1.87037 A23 1.91986 0.00013 0.00000 0.00050 0.00067 1.92053 A24 1.85679 -0.00009 0.00000 -0.00086 -0.00086 1.85592 A25 2.12025 0.00034 0.00000 -0.01246 -0.01296 2.10729 A26 1.64000 -0.00238 0.00000 -0.01432 -0.01430 1.62570 A27 2.11494 0.00029 0.00000 -0.00342 -0.00380 2.11114 A28 1.55216 0.00048 0.00000 0.07229 0.07278 1.62494 A29 2.00759 0.00024 0.00000 0.00401 0.00394 2.01153 A30 1.78564 -0.00082 0.00000 -0.01699 -0.01743 1.76820 A31 1.95319 -0.00070 0.00000 -0.02887 -0.02916 1.92403 A32 1.83521 -0.00209 0.00000 -0.01175 -0.01230 1.82290 A33 1.26339 0.00007 0.00000 0.08674 0.08739 1.35078 A34 1.87711 0.00138 0.00000 -0.00152 -0.00195 1.87516 A35 2.24766 -0.00033 0.00000 -0.01473 -0.01487 2.23279 A36 2.10782 -0.00024 0.00000 -0.00145 -0.00243 2.10539 A37 1.76234 0.00147 0.00000 0.03590 0.03599 1.79833 A38 1.96939 -0.00242 0.00000 -0.04180 -0.04222 1.92717 A39 1.32801 -0.00127 0.00000 0.04526 0.04606 1.37407 A40 1.87865 0.00054 0.00000 -0.00410 -0.00390 1.87475 A41 1.68074 0.00178 0.00000 0.01932 0.01895 1.69969 A42 2.24878 0.00003 0.00000 -0.01014 -0.01195 2.23683 A43 1.15496 -0.00097 0.00000 -0.02819 -0.02730 1.12766 A44 2.10624 0.00011 0.00000 -0.00210 -0.00185 2.10440 A45 2.04104 -0.00253 0.00000 0.04086 0.04041 2.08146 A46 1.89264 0.00077 0.00000 0.00734 0.00707 1.89971 A47 2.35298 0.00005 0.00000 -0.00048 -0.00080 2.35218 A48 2.03723 -0.00079 0.00000 -0.00574 -0.00606 2.03117 A49 1.89219 0.00063 0.00000 0.00547 0.00543 1.89762 A50 2.35502 0.00007 0.00000 0.00067 0.00016 2.35518 A51 2.03547 -0.00068 0.00000 -0.00467 -0.00519 2.03029 A52 1.62859 0.00072 0.00000 -0.05304 -0.05269 1.57590 A53 1.88214 -0.00335 0.00000 -0.00940 -0.00948 1.87266 D1 0.05341 -0.00015 0.00000 -0.01085 -0.01105 0.04236 D2 3.07592 -0.00046 0.00000 -0.02330 -0.02357 3.05235 D3 -2.97598 0.00035 0.00000 0.00200 0.00198 -2.97400 D4 0.04654 0.00004 0.00000 -0.01044 -0.01054 0.03600 D5 0.42072 -0.00174 0.00000 0.05840 0.05841 0.47914 D6 -1.17062 -0.00086 0.00000 -0.01676 -0.01693 -1.18755 D7 -3.03744 0.00160 0.00000 0.01381 0.01397 -3.02347 D8 -2.83687 -0.00221 0.00000 0.04639 0.04635 -2.79052 D9 1.85497 -0.00134 0.00000 -0.02878 -0.02899 1.82598 D10 -0.01185 0.00113 0.00000 0.00180 0.00191 -0.00994 D11 -0.42301 0.00233 0.00000 -0.04635 -0.04647 -0.46948 D12 1.16828 0.00093 0.00000 0.00867 0.00866 1.17694 D13 3.01799 -0.00133 0.00000 -0.01409 -0.01413 3.00386 D14 2.84161 0.00260 0.00000 -0.03491 -0.03509 2.80652 D15 -1.85028 0.00120 0.00000 0.02010 0.02004 -1.83024 D16 -0.00057 -0.00106 0.00000 -0.00265 -0.00275 -0.00332 D17 0.30636 -0.00229 0.00000 0.05067 0.05067 0.35703 D18 2.46833 -0.00280 0.00000 0.03522 0.03540 2.50374 D19 -1.79812 -0.00277 0.00000 0.03817 0.03834 -1.75978 D20 -1.40871 0.00064 0.00000 0.05089 0.05110 -1.35761 D21 0.75327 0.00013 0.00000 0.03543 0.03583 0.78910 D22 2.77000 0.00017 0.00000 0.03839 0.03877 2.80877 D23 -3.11779 0.00115 0.00000 0.01859 0.01834 -3.09945 D24 -0.95581 0.00064 0.00000 0.00313 0.00307 -0.95275 D25 1.06092 0.00067 0.00000 0.00609 0.00600 1.06692 D26 -0.95454 -0.00017 0.00000 -0.01347 -0.01431 -0.96886 D27 -2.95502 -0.00062 0.00000 -0.01156 -0.01148 -2.96650 D28 1.27254 -0.00045 0.00000 -0.02735 -0.02642 1.24612 D29 1.17427 0.00031 0.00000 -0.01134 -0.01308 1.16119 D30 -0.82621 -0.00014 0.00000 -0.00943 -0.01025 -0.83645 D31 -2.88182 0.00003 0.00000 -0.02522 -0.02519 -2.90701 D32 -3.10917 0.00055 0.00000 0.00262 0.00173 -3.10744 D33 1.17354 0.00010 0.00000 0.00453 0.00456 1.17810 D34 -0.88208 0.00028 0.00000 -0.01126 -0.01038 -0.89246 D35 0.13826 0.00019 0.00000 -0.00487 -0.00485 0.13341 D36 -1.94677 0.00031 0.00000 -0.00839 -0.00818 -1.95495 D37 2.30788 0.00012 0.00000 -0.00978 -0.00958 2.29831 D38 -2.01322 0.00026 0.00000 0.01502 0.01444 -1.99878 D39 2.18493 0.00038 0.00000 0.01150 0.01111 2.19604 D40 0.15640 0.00019 0.00000 0.01011 0.00971 0.16611 D41 2.22705 0.00012 0.00000 0.00785 0.00761 2.23466 D42 0.14202 0.00023 0.00000 0.00433 0.00428 0.14630 D43 -1.88651 0.00004 0.00000 0.00294 0.00288 -1.88363 D44 -0.74104 -0.00108 0.00000 0.02154 0.02195 -0.71909 D45 1.47030 -0.00150 0.00000 0.00515 0.00491 1.47522 D46 -2.75500 -0.00093 0.00000 0.01528 0.01521 -2.73979 D47 -0.50202 0.00211 0.00000 -0.04751 -0.04735 -0.54938 D48 1.13852 -0.00039 0.00000 -0.02033 -0.02078 1.11774 D49 2.93792 -0.00105 0.00000 -0.00444 -0.00420 2.93372 D50 1.60167 0.00225 0.00000 -0.04355 -0.04344 1.55823 D51 -3.04098 -0.00024 0.00000 -0.01637 -0.01687 -3.05784 D52 -1.24157 -0.00090 0.00000 -0.00048 -0.00029 -1.24187 D53 -2.67201 0.00218 0.00000 -0.04219 -0.04207 -2.71408 D54 -1.03147 -0.00032 0.00000 -0.01500 -0.01550 -1.04697 D55 0.76794 -0.00098 0.00000 0.00088 0.00108 0.76901 D56 1.03739 0.00003 0.00000 0.00765 0.00769 1.04508 D57 3.07006 0.00010 0.00000 -0.01553 -0.01543 3.05463 D58 -1.15291 0.00030 0.00000 -0.00260 -0.00247 -1.15538 D59 -1.08292 -0.00029 0.00000 0.01539 0.01546 -1.06746 D60 0.94974 -0.00022 0.00000 -0.00779 -0.00765 0.94209 D61 3.00996 -0.00002 0.00000 0.00514 0.00531 3.01527 D62 -3.09710 -0.00058 0.00000 -0.00414 -0.00404 -3.10114 D63 -1.06443 -0.00051 0.00000 -0.02732 -0.02715 -1.09159 D64 0.99578 -0.00030 0.00000 -0.01439 -0.01419 0.98159 D65 -0.04226 0.00003 0.00000 0.00263 0.00288 -0.03938 D66 2.02522 -0.00178 0.00000 -0.02906 -0.02935 1.99588 D67 -1.45414 0.00051 0.00000 -0.08305 -0.08276 -1.53690 D68 -2.04942 0.00211 0.00000 0.03316 0.03372 -2.01569 D69 0.01807 0.00029 0.00000 0.00147 0.00150 0.01957 D70 -1.15061 0.00079 0.00000 0.02523 0.02456 -1.12606 D71 2.82189 0.00259 0.00000 -0.05252 -0.05192 2.76997 D72 1.43317 -0.00053 0.00000 0.09045 0.09067 1.52384 D73 -2.78253 -0.00234 0.00000 0.05876 0.05845 -2.72408 D74 2.33197 -0.00184 0.00000 0.08252 0.08151 2.41348 D75 0.02129 -0.00005 0.00000 0.00478 0.00503 0.02632 D76 -2.13415 0.00065 0.00000 0.01847 0.01875 -2.11541 D77 0.97083 0.00138 0.00000 0.07183 0.07207 1.04291 D78 -0.05002 -0.00056 0.00000 -0.02174 -0.02181 -0.07184 D79 3.05496 0.00017 0.00000 0.03162 0.03151 3.08647 D80 2.78331 0.00176 0.00000 -0.07664 -0.07671 2.70660 D81 -0.39489 0.00250 0.00000 -0.02328 -0.02338 -0.41828 D82 1.94863 0.00088 0.00000 0.03890 0.03887 1.98750 D83 -1.16274 -0.00010 0.00000 -0.01009 -0.01021 -1.17295 D84 0.01955 0.00003 0.00000 0.01917 0.01919 0.03874 D85 -3.09182 -0.00096 0.00000 -0.02982 -0.02989 -3.12171 D86 1.57580 0.00151 0.00000 0.03388 0.03398 1.60978 D87 -1.53557 0.00052 0.00000 -0.01511 -0.01510 -1.55067 D88 -2.81725 -0.00201 0.00000 0.06970 0.07005 -2.74720 D89 0.35457 -0.00300 0.00000 0.02072 0.02096 0.37554 D90 -1.20809 -0.00094 0.00000 -0.02347 -0.02374 -1.23183 D91 -3.06739 -0.00078 0.00000 -0.01118 -0.01128 -3.07867 D92 1.23215 -0.00122 0.00000 0.01203 0.01236 1.24451 D93 -0.05086 -0.00026 0.00000 -0.03236 -0.03228 -0.08314 D94 3.06673 0.00053 0.00000 0.00660 0.00667 3.07340 D95 0.06181 0.00040 0.00000 0.03326 0.03318 0.09499 D96 -3.05080 -0.00019 0.00000 -0.00907 -0.00901 -3.05981 Item Value Threshold Converged? Maximum Force 0.014630 0.000450 NO RMS Force 0.002582 0.000300 NO Maximum Displacement 0.136695 0.001800 NO RMS Displacement 0.039475 0.001200 NO Predicted change in Energy= 1.895007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065502 -1.536964 1.367389 2 6 0 0.093114 -0.118250 1.394044 3 6 0 1.293138 0.522359 1.299478 4 6 0 2.560329 -0.116871 1.747422 5 6 0 2.501424 -1.633215 1.841804 6 6 0 1.245095 -2.222372 1.298201 7 6 0 1.703146 -1.471139 -0.930054 8 6 0 1.780184 -0.100762 -0.962843 9 6 0 3.182575 0.258493 -1.310098 10 6 0 3.062928 -2.002147 -1.229187 11 1 0 -0.901207 -2.052472 1.282866 12 1 0 -0.854178 0.437287 1.364152 13 1 0 1.336231 1.617350 1.187319 14 1 0 3.378161 0.189979 1.044616 15 1 0 2.811984 0.305488 2.761034 16 1 0 1.258206 -3.316073 1.164521 17 1 0 2.570786 -1.938675 2.924227 18 1 0 3.392691 -2.085565 1.327954 19 1 0 0.970932 0.616835 -1.108739 20 1 0 0.818139 -2.097746 -1.066774 21 8 0 3.912945 -0.922913 -1.530125 22 8 0 3.561060 -3.112474 -1.279730 23 8 0 3.789951 1.304355 -1.451838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419233 0.000000 3 C 2.398440 1.363592 0.000000 4 C 2.895730 2.492395 1.488302 0.000000 5 C 2.483556 2.880202 2.529934 1.520420 0.000000 6 C 1.366020 2.400745 2.745152 2.522850 1.490292 7 C 2.822136 3.134317 3.018767 3.120526 2.889067 8 C 3.229984 2.898523 2.396579 2.820359 3.276377 9 C 4.484278 4.122996 3.232566 3.142693 3.738585 10 C 3.992889 4.387506 3.987409 3.559083 3.143625 11 H 1.098825 2.177670 3.383072 3.993068 3.473626 12 H 2.177956 1.098580 2.149974 3.480352 3.971800 13 H 3.405418 2.144850 1.101563 2.195371 3.514569 14 H 3.749697 3.317927 2.126676 1.121134 2.174446 15 H 3.588878 3.072535 2.118979 1.126555 2.167949 16 H 2.151494 3.411186 3.840963 3.502884 2.199162 17 H 2.976839 3.434279 3.213858 2.168859 1.126835 18 H 3.372344 3.842123 3.348164 2.178195 1.123841 19 H 3.404388 2.752242 2.431512 3.349950 4.013830 20 H 2.608848 3.240323 3.562264 3.857304 3.392501 21 O 4.855457 4.877434 4.118113 3.636150 3.723819 22 O 4.659227 5.304819 5.000780 4.374786 3.613172 23 O 5.467418 4.877444 3.796753 3.710407 4.597575 6 7 8 9 10 6 C 0.000000 7 C 2.395680 0.000000 8 C 3.146406 1.372932 0.000000 9 C 4.088001 2.307547 1.488741 0.000000 10 C 3.121010 1.490119 2.309033 2.265250 0.000000 11 H 2.153070 3.466643 4.005277 5.361091 4.693325 12 H 3.388965 3.930061 3.555878 4.845509 5.293389 13 H 3.842403 3.762533 2.787866 3.390069 4.682065 14 H 3.230126 3.076411 2.582238 2.363816 3.174109 15 H 3.314378 4.243825 3.885475 4.088235 4.616277 16 H 1.101919 2.826481 3.890548 4.754415 3.273112 17 H 2.117050 3.978300 4.371761 4.809506 4.182951 18 H 2.152155 2.886292 3.433275 3.535262 2.579665 19 H 3.732241 2.219843 1.091385 2.249516 3.354105 20 H 2.406435 1.092962 2.219071 3.346884 2.252686 21 O 4.099445 2.354538 2.355082 1.406262 1.406357 22 O 3.577947 2.503617 3.513168 3.392285 1.217997 23 O 5.145562 3.511464 2.500526 1.217712 3.392800 11 12 13 14 15 11 H 0.000000 12 H 2.491530 0.000000 13 H 4.299168 2.494335 0.000000 14 H 4.837183 4.251583 2.495441 0.000000 15 H 4.640339 3.925481 2.524957 1.811074 0.000000 16 H 2.504747 4.311581 4.934092 4.098901 4.251916 17 H 3.842103 4.450777 4.145635 2.952281 2.262980 18 H 4.294262 4.939837 4.237969 2.293162 2.847468 19 H 4.043497 3.078709 2.531078 3.257897 4.296691 20 H 2.911873 3.890043 4.376218 4.030554 4.939946 21 O 5.689014 5.740422 4.525140 2.855488 4.597296 22 O 5.253792 6.251819 5.779916 4.042553 5.345218 23 O 6.383874 5.499958 3.617161 2.764722 4.438744 16 17 18 19 20 16 H 0.000000 17 H 2.591652 0.000000 18 H 2.469188 1.801441 0.000000 19 H 4.551703 5.035373 4.370968 0.000000 20 H 2.580050 4.361785 3.516133 2.719201 0.000000 21 O 4.476156 4.761766 3.129064 3.347213 3.342567 22 O 3.364365 4.475679 2.807652 4.543759 2.932344 23 O 5.882468 5.581537 4.401888 2.921861 4.533678 21 22 23 21 O 0.000000 22 O 2.231748 0.000000 23 O 2.232035 4.426104 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.452664 0.600586 -0.732596 2 6 0 2.410053 -0.817379 -0.690372 3 6 0 1.520106 -1.428365 0.142738 4 6 0 1.029347 -0.770181 1.384105 5 6 0 1.186018 0.742072 1.398985 6 6 0 1.636431 1.313965 0.098587 7 6 0 -0.352216 0.621055 -1.043534 8 6 0 -0.470547 -0.746204 -1.004235 9 6 0 -1.674852 -1.065980 -0.189531 10 6 0 -1.464622 1.189114 -0.230935 11 1 0 3.049837 1.095659 -1.510866 12 1 0 3.001718 -1.393554 -1.414825 13 1 0 1.373816 -2.519450 0.103069 14 1 0 -0.048725 -1.043287 1.525934 15 1 0 1.603711 -1.208236 2.248593 16 1 0 1.562076 2.410285 0.016249 17 1 0 1.955722 1.025869 2.171496 18 1 0 0.223376 1.225436 1.719453 19 1 0 -0.062319 -1.478745 -1.702701 20 1 0 0.155082 1.230144 -1.796013 21 8 0 -2.288733 0.136158 0.204916 22 8 0 -1.799698 2.311309 0.103608 23 8 0 -2.217644 -2.094495 0.171518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2459979 0.7777411 0.6081742 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.0348022237 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.006252 -0.004860 -0.010006 Ang= -1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.577229204236E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9988 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 0.008340109 -0.016913816 -0.003692558 2 6 0.007035992 0.015551301 -0.004534033 3 6 -0.007350569 0.004296642 0.025677154 4 6 -0.001535201 0.000232755 -0.003834857 5 6 -0.001096598 -0.000276299 -0.005740841 6 6 -0.007436026 -0.002415646 0.026327409 7 6 -0.004027479 0.008501187 -0.022551614 8 6 -0.007518124 -0.011745503 -0.020416107 9 6 0.003131695 0.005399453 0.003329207 10 6 0.001750507 -0.005348765 0.002922607 11 1 -0.000768342 -0.000039372 -0.001887850 12 1 -0.001100642 0.000137200 -0.001890337 13 1 0.000614493 -0.000072626 -0.003098085 14 1 0.004211207 0.000494040 0.002038773 15 1 0.000200033 0.000101587 -0.001097229 16 1 0.000531176 0.000922825 -0.003848891 17 1 -0.000545752 -0.000368386 -0.000515383 18 1 -0.000162914 0.000361996 -0.000463967 19 1 0.000112930 0.001564198 0.006312156 20 1 0.000656235 -0.000776714 0.006188129 21 8 0.003572617 -0.000099149 0.002619492 22 8 0.000340038 -0.002332485 -0.000715808 23 8 0.001044615 0.002825576 -0.001127367 ------------------------------------------------------------------- Cartesian Forces: Max 0.026327409 RMS 0.007317094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013753656 RMS 0.002258306 Search for a saddle point. Step number 8 out of a maximum of 138 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 --- -0.01560 0.00073 0.00768 0.01065 0.01084 Eigenvalues --- 0.01518 0.01762 0.01932 0.02135 0.02165 Eigenvalues --- 0.02929 0.03168 0.03477 0.03654 0.03922 Eigenvalues --- 0.04253 0.04342 0.04735 0.05200 0.05648 Eigenvalues --- 0.06344 0.06807 0.07087 0.07372 0.07495 Eigenvalues --- 0.08242 0.08663 0.08825 0.08868 0.10207 Eigenvalues --- 0.10869 0.11839 0.12706 0.14776 0.15800 Eigenvalues --- 0.15996 0.18629 0.21332 0.24990 0.25000 Eigenvalues --- 0.27067 0.29606 0.29897 0.30154 0.31302 Eigenvalues --- 0.31362 0.31454 0.31860 0.32683 0.32691 Eigenvalues --- 0.33219 0.33573 0.33591 0.33971 0.34079 Eigenvalues --- 0.34109 0.36575 0.38558 0.40435 0.41328 Eigenvalues --- 0.42848 0.97210 0.973341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 R21 D81 D47 1 0.40719 0.37616 0.29286 0.17036 0.15986 D89 D24 D71 D8 D14 1 -0.15630 0.15218 0.14988 -0.14595 0.14548 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03060 0.07738 0.02066 -0.01560 2 R2 0.04188 -0.08190 -0.00210 0.00073 3 R3 -0.00176 0.00373 0.00076 0.00768 4 R4 0.04215 -0.07771 0.00206 0.01065 5 R5 -0.00176 0.00144 0.00004 0.01084 6 R6 0.01892 -0.02505 -0.00140 0.01518 7 R7 -0.29323 0.37616 0.00052 0.01762 8 R8 0.00477 -0.00246 -0.00030 0.01932 9 R9 0.00432 -0.00410 -0.00252 0.02135 10 R10 0.00718 0.00595 0.00275 0.02165 11 R11 -0.00115 -0.00318 0.00177 0.02929 12 R12 0.01850 -0.04083 0.00023 0.03168 13 R13 -0.00184 -0.00013 0.00079 0.03477 14 R14 -0.00073 -0.00262 0.00013 0.03654 15 R15 -0.26616 0.40719 -0.00108 0.03922 16 R16 0.00478 -0.00777 0.00128 0.04253 17 R17 0.06092 -0.10218 -0.00327 0.04342 18 R18 -0.00224 -0.00150 0.00424 0.04735 19 R19 0.01066 -0.01392 -0.00182 0.05200 20 R20 -0.00340 -0.00687 -0.00029 0.05648 21 R21 0.38611 0.29286 -0.00112 0.06344 22 R22 0.01066 -0.00759 -0.00101 0.06807 23 R23 -0.00178 -0.00574 -0.00153 0.07087 24 R24 0.00210 -0.00392 -0.00205 0.07372 25 R25 -0.00118 -0.00637 -0.00358 0.07495 26 R26 0.00208 -0.00462 0.00120 0.08242 27 A1 -0.01432 0.01361 0.00047 0.08663 28 A2 0.02084 -0.02035 0.00121 0.08825 29 A3 -0.00635 0.00405 0.00114 0.08868 30 A4 -0.01391 0.00548 -0.00227 0.10207 31 A5 0.02038 -0.01646 0.00415 0.10869 32 A6 -0.00622 0.00806 -0.00083 0.11839 33 A7 -0.02712 0.02274 -0.00180 0.12706 34 A8 -0.00280 -0.06068 -0.00234 0.14776 35 A9 -0.01618 0.01254 0.00013 0.15800 36 A10 0.12378 -0.02116 -0.00107 0.15996 37 A11 0.00128 0.01747 -0.00186 0.18629 38 A12 0.01441 -0.08268 -0.00341 0.21332 39 A13 -0.01647 0.00603 0.00083 0.24990 40 A14 0.00658 0.04421 0.00063 0.25000 41 A15 0.00013 -0.01372 0.00075 0.27067 42 A16 0.00791 -0.00312 -0.00031 0.29606 43 A17 0.00418 -0.01092 0.00163 0.29897 44 A18 -0.00180 -0.02481 0.00109 0.30154 45 A19 -0.00846 0.02679 0.00004 0.31302 46 A20 0.00191 -0.01898 0.00018 0.31362 47 A21 0.00279 0.00535 0.00068 0.31454 48 A22 0.00151 -0.01931 0.00787 0.31860 49 A23 0.00024 -0.00277 -0.00007 0.32683 50 A24 0.00273 0.00678 0.00044 0.32691 51 A25 -0.02779 0.03001 -0.00156 0.33219 52 A26 0.02268 -0.04087 0.00056 0.33573 53 A27 -0.01531 0.00485 0.00009 0.33591 54 A28 0.10227 -0.06511 0.00109 0.33971 55 A29 0.00022 0.02445 -0.00008 0.34079 56 A30 -0.00073 -0.06467 0.00148 0.34109 57 A31 -0.03507 -0.01867 -0.00363 0.36575 58 A32 0.00218 -0.04488 -0.00351 0.38558 59 A33 0.16579 -0.06180 -0.00607 0.40435 60 A34 -0.01178 0.00818 -0.00050 0.41328 61 A35 -0.02851 0.03170 0.01316 0.42848 62 A36 -0.01739 0.01195 0.00059 0.97210 63 A37 0.04477 0.00049 0.00407 0.97334 64 A38 -0.03977 -0.08035 0.000001000.00000 65 A39 0.12525 -0.05372 0.000001000.00000 66 A40 -0.00768 0.01542 0.000001000.00000 67 A41 0.02470 0.00247 0.000001000.00000 68 A42 -0.03469 0.00733 0.000001000.00000 69 A43 -0.02312 -0.02735 0.000001000.00000 70 A44 -0.01522 0.02915 0.000001000.00000 71 A45 0.11208 -0.08202 0.000001000.00000 72 A46 0.00573 -0.00401 0.000001000.00000 73 A47 0.00875 0.00628 0.000001000.00000 74 A48 -0.01453 -0.00285 0.000001000.00000 75 A49 0.00749 -0.00194 0.000001000.00000 76 A50 0.00784 0.00267 0.000001000.00000 77 A51 -0.01536 -0.00134 0.000001000.00000 78 A52 -0.15490 -0.00793 0.000001000.00000 79 A53 0.00594 -0.02007 0.000001000.00000 80 D1 -0.01988 -0.02274 0.000001000.00000 81 D2 -0.01817 -0.04680 0.000001000.00000 82 D3 -0.02084 0.00093 0.000001000.00000 83 D4 -0.01913 -0.02314 0.000001000.00000 84 D5 0.13847 -0.11996 0.000001000.00000 85 D6 0.00839 -0.02260 0.000001000.00000 86 D7 -0.00182 0.07909 0.000001000.00000 87 D8 0.14145 -0.14595 0.000001000.00000 88 D9 0.01137 -0.04859 0.000001000.00000 89 D10 0.00116 0.05310 0.000001000.00000 90 D11 -0.14683 0.11899 0.000001000.00000 91 D12 -0.00609 0.05944 0.000001000.00000 92 D13 0.00476 -0.07483 0.000001000.00000 93 D14 -0.15063 0.14548 0.000001000.00000 94 D15 -0.00989 0.08593 0.000001000.00000 95 D16 0.00096 -0.04833 0.000001000.00000 96 D17 0.18069 -0.06444 0.000001000.00000 97 D18 0.18457 -0.03082 0.000001000.00000 98 D19 0.18588 -0.04449 0.000001000.00000 99 D20 0.10894 0.01837 0.000001000.00000 100 D21 0.11282 0.05198 0.000001000.00000 101 D22 0.11412 0.03832 0.000001000.00000 102 D23 0.03404 0.11857 0.000001000.00000 103 D24 0.03792 0.15218 0.000001000.00000 104 D25 0.03923 0.13852 0.000001000.00000 105 D26 -0.01681 -0.03643 0.000001000.00000 106 D27 -0.01416 -0.02035 0.000001000.00000 107 D28 -0.03836 -0.03644 0.000001000.00000 108 D29 -0.02649 -0.02116 0.000001000.00000 109 D30 -0.02385 -0.00507 0.000001000.00000 110 D31 -0.04805 -0.02116 0.000001000.00000 111 D32 -0.00275 -0.01317 0.000001000.00000 112 D33 -0.00011 0.00291 0.000001000.00000 113 D34 -0.02430 -0.01318 0.000001000.00000 114 D35 -0.06077 -0.06455 0.000001000.00000 115 D36 -0.05853 -0.04401 0.000001000.00000 116 D37 -0.06452 -0.04425 0.000001000.00000 117 D38 -0.06370 -0.12437 0.000001000.00000 118 D39 -0.06146 -0.10383 0.000001000.00000 119 D40 -0.06745 -0.10407 0.000001000.00000 120 D41 -0.06854 -0.08613 0.000001000.00000 121 D42 -0.06630 -0.06560 0.000001000.00000 122 D43 -0.07229 -0.06583 0.000001000.00000 123 D44 0.02854 -0.06530 0.000001000.00000 124 D45 0.01765 -0.02956 0.000001000.00000 125 D46 0.02599 -0.05880 0.000001000.00000 126 D47 -0.09197 0.15986 0.000001000.00000 127 D48 -0.00694 0.07621 0.000001000.00000 128 D49 0.04340 -0.02446 0.000001000.00000 129 D50 -0.09378 0.13917 0.000001000.00000 130 D51 -0.00875 0.05552 0.000001000.00000 131 D52 0.04159 -0.04514 0.000001000.00000 132 D53 -0.08960 0.13517 0.000001000.00000 133 D54 -0.00456 0.05152 0.000001000.00000 134 D55 0.04577 -0.04914 0.000001000.00000 135 D56 0.00080 -0.01093 0.000001000.00000 136 D57 -0.02776 -0.03369 0.000001000.00000 137 D58 -0.01772 -0.02675 0.000001000.00000 138 D59 0.01668 -0.03089 0.000001000.00000 139 D60 -0.01188 -0.05365 0.000001000.00000 140 D61 -0.00184 -0.04670 0.000001000.00000 141 D62 -0.00906 -0.02944 0.000001000.00000 142 D63 -0.03763 -0.05220 0.000001000.00000 143 D64 -0.02758 -0.04525 0.000001000.00000 144 D65 0.00606 0.02479 0.000001000.00000 145 D66 -0.02108 -0.05916 0.000001000.00000 146 D67 -0.18318 0.09209 0.000001000.00000 147 D68 0.02736 0.08259 0.000001000.00000 148 D69 0.00021 -0.00137 0.000001000.00000 149 D70 0.01739 0.02658 0.000001000.00000 150 D71 -0.16189 0.14988 0.000001000.00000 151 D72 0.18712 -0.05971 0.000001000.00000 152 D73 0.15998 -0.14366 0.000001000.00000 153 D74 0.17715 -0.11571 0.000001000.00000 154 D75 -0.00212 0.00759 0.000001000.00000 155 D76 0.04251 0.02550 0.000001000.00000 156 D77 0.04454 0.07439 0.000001000.00000 157 D78 -0.00174 -0.01386 0.000001000.00000 158 D79 0.00029 0.03503 0.000001000.00000 159 D80 -0.15069 0.12147 0.000001000.00000 160 D81 -0.14867 0.17036 0.000001000.00000 161 D82 0.03042 -0.01425 0.000001000.00000 162 D83 0.02722 -0.05466 0.000001000.00000 163 D84 0.00128 0.01606 0.000001000.00000 164 D85 -0.00192 -0.02434 0.000001000.00000 165 D86 0.02608 0.00301 0.000001000.00000 166 D87 0.02288 -0.03739 0.000001000.00000 167 D88 0.15405 -0.11590 0.000001000.00000 168 D89 0.15085 -0.15630 0.000001000.00000 169 D90 -0.01039 0.00777 0.000001000.00000 170 D91 0.00939 -0.00816 0.000001000.00000 171 D92 0.06860 -0.05457 0.000001000.00000 172 D93 -0.00281 -0.02322 0.000001000.00000 173 D94 -0.00051 0.00868 0.000001000.00000 174 D95 0.00337 0.02207 0.000001000.00000 175 D96 0.00198 -0.01650 0.000001000.00000 RFO step: Lambda0=1.428620471D-02 Lambda=-4.18476324D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.02876727 RMS(Int)= 0.00278091 Iteration 2 RMS(Cart)= 0.00346453 RMS(Int)= 0.00034231 Iteration 3 RMS(Cart)= 0.00000516 RMS(Int)= 0.00034228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68196 0.01375 0.00000 -0.00832 -0.00873 2.67323 R2 2.58140 -0.00837 0.00000 0.01552 0.01520 2.59660 R3 2.07648 0.00084 0.00000 -0.00102 -0.00102 2.07546 R4 2.57681 -0.00662 0.00000 0.01766 0.01758 2.59439 R5 2.07601 0.00107 0.00000 0.00039 0.00039 2.07640 R6 2.81248 -0.00068 0.00000 0.00933 0.00912 2.82160 R7 4.52888 0.01021 0.00000 -0.07485 -0.07445 4.45443 R8 2.08165 0.00027 0.00000 0.00134 0.00134 2.08300 R9 2.87318 0.00225 0.00000 0.00272 0.00303 2.87621 R10 2.11864 0.00176 0.00000 -0.00015 -0.00022 2.11841 R11 2.12888 -0.00090 0.00000 0.00058 0.00058 2.12946 R12 2.81624 -0.00248 0.00000 0.01146 0.01160 2.82785 R13 2.12941 -0.00043 0.00000 -0.00008 -0.00008 2.12933 R14 2.12375 -0.00006 0.00000 0.00127 0.00127 2.12503 R15 4.52718 0.01093 0.00000 -0.09067 -0.09074 4.43644 R16 2.08232 -0.00044 0.00000 0.00275 0.00275 2.08508 R17 2.59447 -0.00135 0.00000 0.02667 0.02714 2.62161 R18 2.81592 0.00440 0.00000 0.00588 0.00607 2.82199 R19 2.06540 -0.00086 0.00000 0.00417 0.00417 2.06957 R20 2.81331 0.00557 0.00000 0.00949 0.00952 2.82283 R21 4.87972 0.00385 0.00000 -0.24004 -0.24007 4.63965 R22 2.06242 0.00010 0.00000 0.00256 0.00256 2.06498 R23 2.65745 0.00399 0.00000 0.00463 0.00429 2.66174 R24 2.30114 0.00308 0.00000 0.00169 0.00169 2.30283 R25 2.65763 0.00397 0.00000 0.00499 0.00475 2.66238 R26 2.30168 0.00230 0.00000 0.00176 0.00176 2.30344 A1 2.07799 0.00007 0.00000 -0.00501 -0.00520 2.07279 A2 2.08006 -0.00018 0.00000 0.00340 0.00345 2.08351 A3 2.11813 0.00010 0.00000 0.00355 0.00355 2.12167 A4 2.07767 -0.00046 0.00000 0.00266 0.00263 2.08030 A5 2.08084 -0.00004 0.00000 -0.00002 -0.00019 2.08065 A6 2.11694 0.00050 0.00000 0.00045 0.00034 2.11728 A7 2.12545 0.00032 0.00000 -0.00399 -0.00383 2.12162 A8 1.69327 -0.00178 0.00000 0.04256 0.04254 1.73580 A9 2.10422 0.00020 0.00000 -0.00392 -0.00605 2.09816 A10 1.57021 -0.00112 0.00000 -0.03284 -0.03315 1.53706 A11 2.00896 0.00058 0.00000 -0.00878 -0.00835 2.00061 A12 1.72580 -0.00049 0.00000 0.04062 0.04068 1.76648 A13 1.99769 0.00023 0.00000 -0.00311 -0.00380 1.99389 A14 1.89111 0.00055 0.00000 -0.00908 -0.00944 1.88167 A15 1.87546 -0.00063 0.00000 0.00220 0.00271 1.87817 A16 1.91786 -0.00019 0.00000 -0.00020 0.00055 1.91841 A17 1.90362 0.00027 0.00000 0.00493 0.00487 1.90849 A18 1.87387 -0.00027 0.00000 0.00590 0.00568 1.87956 A19 1.98700 0.00157 0.00000 -0.00349 -0.00397 1.98302 A20 1.90455 -0.00038 0.00000 0.00377 0.00388 1.90843 A21 1.92018 -0.00031 0.00000 -0.00152 -0.00135 1.91883 A22 1.87037 -0.00097 0.00000 0.00036 0.00048 1.87085 A23 1.92053 -0.00044 0.00000 0.00200 0.00218 1.92271 A24 1.85592 0.00045 0.00000 -0.00086 -0.00093 1.85499 A25 2.10729 0.00062 0.00000 -0.00912 -0.00941 2.09788 A26 1.62570 -0.00129 0.00000 0.01954 0.01955 1.64525 A27 2.11114 -0.00016 0.00000 0.00162 0.00040 2.11155 A28 1.62494 -0.00096 0.00000 -0.00583 -0.00593 1.61901 A29 2.01153 0.00074 0.00000 -0.01054 -0.01058 2.00095 A30 1.76820 -0.00117 0.00000 0.03747 0.03747 1.80567 A31 1.92403 -0.00068 0.00000 0.02438 0.02425 1.94828 A32 1.82290 -0.00256 0.00000 0.02172 0.02113 1.84404 A33 1.35078 -0.00016 0.00000 -0.01183 -0.01140 1.33938 A34 1.87516 0.00135 0.00000 0.00011 -0.00017 1.87499 A35 2.23279 0.00053 0.00000 -0.00941 -0.00940 2.22339 A36 2.10539 -0.00067 0.00000 -0.00441 -0.00480 2.10060 A37 1.79833 0.00086 0.00000 -0.01898 -0.01916 1.77917 A38 1.92717 -0.00299 0.00000 0.05958 0.05983 1.98700 A39 1.37407 -0.00090 0.00000 -0.00177 -0.00152 1.37255 A40 1.87475 0.00078 0.00000 -0.00387 -0.00389 1.87086 A41 1.69969 0.00062 0.00000 -0.00807 -0.00807 1.69163 A42 2.23683 0.00051 0.00000 0.00591 0.00588 2.24271 A43 1.12766 -0.00186 0.00000 0.02490 0.02479 1.15245 A44 2.10440 -0.00017 0.00000 -0.01530 -0.01583 2.08856 A45 2.08146 -0.00159 0.00000 0.01307 0.01315 2.09461 A46 1.89971 -0.00144 0.00000 -0.00134 -0.00132 1.89839 A47 2.35218 0.00033 0.00000 -0.00170 -0.00220 2.34998 A48 2.03117 0.00111 0.00000 0.00377 0.00326 2.03442 A49 1.89762 -0.00126 0.00000 -0.00211 -0.00205 1.89557 A50 2.35518 0.00008 0.00000 -0.00028 -0.00109 2.35409 A51 2.03029 0.00119 0.00000 0.00320 0.00238 2.03267 A52 1.57590 0.00071 0.00000 0.04288 0.04281 1.61871 A53 1.87266 0.00060 0.00000 0.00850 0.00862 1.88128 D1 0.04236 -0.00012 0.00000 0.01756 0.01727 0.05963 D2 3.05235 -0.00009 0.00000 0.04378 0.04347 3.09583 D3 -2.97400 0.00002 0.00000 0.00005 -0.00010 -2.97410 D4 0.03600 0.00005 0.00000 0.02628 0.02610 0.06210 D5 0.47914 -0.00287 0.00000 0.01996 0.01984 0.49898 D6 -1.18755 -0.00103 0.00000 0.01603 0.01623 -1.17132 D7 -3.02347 0.00121 0.00000 -0.04122 -0.04120 -3.06467 D8 -2.79052 -0.00303 0.00000 0.03784 0.03758 -2.75294 D9 1.82598 -0.00120 0.00000 0.03391 0.03397 1.85995 D10 -0.00994 0.00104 0.00000 -0.02335 -0.02347 -0.03341 D11 -0.46948 0.00326 0.00000 -0.01793 -0.01780 -0.48729 D12 1.17694 0.00085 0.00000 -0.03080 -0.03124 1.14570 D13 3.00386 -0.00083 0.00000 0.04399 0.04374 3.04760 D14 2.80652 0.00327 0.00000 -0.04469 -0.04454 2.76199 D15 -1.83024 0.00086 0.00000 -0.05756 -0.05797 -1.88821 D16 -0.00332 -0.00081 0.00000 0.01723 0.01700 0.01369 D17 0.35703 -0.00267 0.00000 -0.02067 -0.02075 0.33628 D18 2.50374 -0.00233 0.00000 -0.02996 -0.02969 2.47405 D19 -1.75978 -0.00270 0.00000 -0.02654 -0.02646 -1.78624 D20 -1.35761 0.00011 0.00000 -0.04997 -0.04992 -1.40753 D21 0.78910 0.00045 0.00000 -0.05925 -0.05886 0.73024 D22 2.80877 0.00008 0.00000 -0.05583 -0.05563 2.75314 D23 -3.09945 0.00115 0.00000 -0.07863 -0.07874 3.10499 D24 -0.95275 0.00148 0.00000 -0.08791 -0.08768 -1.04043 D25 1.06692 0.00111 0.00000 -0.08449 -0.08445 0.98247 D26 -0.96886 -0.00060 0.00000 0.03292 0.03311 -0.93575 D27 -2.96650 -0.00067 0.00000 0.02188 0.02234 -2.94416 D28 1.24612 -0.00027 0.00000 0.04019 0.04055 1.28668 D29 1.16119 -0.00058 0.00000 0.02738 0.02690 1.18809 D30 -0.83645 -0.00064 0.00000 0.01634 0.01613 -0.82032 D31 -2.90701 -0.00024 0.00000 0.03465 0.03435 -2.87267 D32 -3.10744 -0.00022 0.00000 0.01579 0.01479 -3.09266 D33 1.17810 -0.00029 0.00000 0.00475 0.00402 1.18211 D34 -0.89246 0.00011 0.00000 0.02306 0.02223 -0.87023 D35 0.13341 0.00012 0.00000 0.05234 0.05212 0.18553 D36 -1.95495 0.00060 0.00000 0.05150 0.05137 -1.90358 D37 2.29831 0.00045 0.00000 0.05122 0.05102 2.34933 D38 -1.99878 -0.00063 0.00000 0.06661 0.06671 -1.93207 D39 2.19604 -0.00014 0.00000 0.06576 0.06596 2.26200 D40 0.16611 -0.00029 0.00000 0.06549 0.06561 0.23172 D41 2.23466 -0.00035 0.00000 0.05669 0.05661 2.29127 D42 0.14630 0.00013 0.00000 0.05584 0.05587 0.20216 D43 -1.88363 -0.00001 0.00000 0.05557 0.05552 -1.82811 D44 -0.71909 -0.00168 0.00000 0.02272 0.02356 -0.69553 D45 1.47522 -0.00113 0.00000 0.01247 0.01278 1.48800 D46 -2.73979 -0.00107 0.00000 0.02170 0.02227 -2.71752 D47 -0.54938 0.00253 0.00000 -0.05650 -0.05632 -0.60570 D48 1.11774 0.00051 0.00000 -0.03820 -0.03814 1.07960 D49 2.93372 -0.00115 0.00000 -0.00101 -0.00111 2.93261 D50 1.55823 0.00235 0.00000 -0.05368 -0.05358 1.50464 D51 -3.05784 0.00033 0.00000 -0.03538 -0.03540 -3.09325 D52 -1.24187 -0.00133 0.00000 0.00180 0.00163 -1.24024 D53 -2.71408 0.00212 0.00000 -0.05348 -0.05330 -2.76739 D54 -1.04697 0.00010 0.00000 -0.03518 -0.03513 -1.08209 D55 0.76901 -0.00156 0.00000 0.00201 0.00191 0.77092 D56 1.04508 0.00100 0.00000 0.00998 0.00978 1.05486 D57 3.05463 0.00090 0.00000 0.03274 0.03303 3.08766 D58 -1.15538 0.00047 0.00000 0.02367 0.02353 -1.13185 D59 -1.06746 0.00059 0.00000 0.01784 0.01796 -1.04949 D60 0.94209 0.00050 0.00000 0.04060 0.04122 0.98331 D61 3.01527 0.00006 0.00000 0.03153 0.03172 3.04699 D62 -3.10114 0.00026 0.00000 0.02418 0.02433 -3.07681 D63 -1.09159 0.00016 0.00000 0.04694 0.04759 -1.04400 D64 0.98159 -0.00027 0.00000 0.03787 0.03808 1.01967 D65 -0.03938 0.00004 0.00000 -0.02035 -0.02067 -0.06005 D66 1.99588 -0.00261 0.00000 0.03636 0.03614 2.03202 D67 -1.53690 0.00045 0.00000 -0.00448 -0.00480 -1.54170 D68 -2.01569 0.00267 0.00000 -0.05817 -0.05826 -2.07395 D69 0.01957 0.00002 0.00000 -0.00146 -0.00145 0.01812 D70 -1.12606 0.00180 0.00000 -0.02525 -0.02511 -1.15116 D71 2.76997 0.00308 0.00000 -0.04230 -0.04238 2.72759 D72 1.52384 -0.00050 0.00000 -0.02042 -0.02060 1.50325 D73 -2.72408 -0.00315 0.00000 0.03629 0.03621 -2.68787 D74 2.41348 -0.00137 0.00000 0.01250 0.01255 2.42603 D75 0.02632 -0.00009 0.00000 -0.00455 -0.00472 0.02160 D76 -2.11541 0.00159 0.00000 -0.02950 -0.02956 -2.14497 D77 1.04291 0.00045 0.00000 -0.09417 -0.09416 0.94875 D78 -0.07184 0.00018 0.00000 0.00889 0.00882 -0.06302 D79 3.08647 -0.00096 0.00000 -0.05578 -0.05577 3.03070 D80 2.70660 0.00336 0.00000 -0.02703 -0.02704 2.67956 D81 -0.41828 0.00222 0.00000 -0.09170 -0.09163 -0.50991 D82 1.98750 -0.00024 0.00000 -0.00171 -0.00146 1.98604 D83 -1.17295 0.00037 0.00000 0.04940 0.04968 -1.12327 D84 0.03874 -0.00020 0.00000 -0.00634 -0.00630 0.03244 D85 -3.12171 0.00041 0.00000 0.04477 0.04484 -3.07687 D86 1.60978 -0.00044 0.00000 -0.00598 -0.00603 1.60375 D87 -1.55067 0.00017 0.00000 0.04513 0.04512 -1.50555 D88 -2.74720 -0.00314 0.00000 0.02536 0.02482 -2.72238 D89 0.37554 -0.00253 0.00000 0.07647 0.07596 0.45150 D90 -1.23183 -0.00062 0.00000 0.00109 0.00077 -1.23107 D91 -3.07867 -0.00119 0.00000 0.00169 0.00147 -3.07720 D92 1.24451 -0.00068 0.00000 0.01322 0.01306 1.25757 D93 -0.08314 0.00030 0.00000 0.01131 0.01130 -0.07184 D94 3.07340 -0.00018 0.00000 -0.02913 -0.02933 3.04407 D95 0.09499 -0.00031 0.00000 -0.01218 -0.01214 0.08285 D96 -3.05981 0.00058 0.00000 0.03887 0.03895 -3.02085 Item Value Threshold Converged? Maximum Force 0.013754 0.000450 NO RMS Force 0.002258 0.000300 NO Maximum Displacement 0.148145 0.001800 NO RMS Displacement 0.030258 0.001200 NO Predicted change in Energy= 5.110428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050597 -1.553097 1.360911 2 6 0 0.071392 -0.139266 1.403120 3 6 0 1.271221 0.516726 1.280956 4 6 0 2.554607 -0.115481 1.708350 5 6 0 2.492998 -1.630994 1.834785 6 6 0 1.243204 -2.229443 1.269820 7 6 0 1.716956 -1.457152 -0.895969 8 6 0 1.811289 -0.073653 -0.936270 9 6 0 3.213656 0.262118 -1.326139 10 6 0 3.063342 -2.007337 -1.234466 11 1 0 -0.913136 -2.076107 1.298397 12 1 0 -0.879577 0.410411 1.432100 13 1 0 1.298387 1.617110 1.222427 14 1 0 3.343332 0.174061 0.966221 15 1 0 2.839908 0.330839 2.702946 16 1 0 1.266777 -3.327269 1.161849 17 1 0 2.536278 -1.916757 2.923881 18 1 0 3.396976 -2.093236 1.351368 19 1 0 1.015568 0.658025 -1.096119 20 1 0 0.818315 -2.066871 -1.037680 21 8 0 3.919957 -0.935183 -1.553224 22 8 0 3.558365 -3.121117 -1.249613 23 8 0 3.842723 1.298180 -1.452014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414614 0.000000 3 C 2.404263 1.372894 0.000000 4 C 2.908181 2.502017 1.493129 0.000000 5 C 2.489166 2.876763 2.532226 1.522025 0.000000 6 C 1.374064 2.399948 2.746334 2.526048 1.496433 7 C 2.807038 3.119377 2.972184 3.047001 2.844201 8 C 3.250512 2.916212 2.357183 2.747415 3.250967 9 C 4.529921 4.181362 3.261107 3.128106 3.754286 10 C 4.002368 4.404352 3.988727 3.535265 3.144397 11 H 1.098285 2.175228 3.390354 4.004667 3.476720 12 H 2.173858 1.098784 2.158721 3.485182 3.962796 13 H 3.409746 2.150121 1.102274 2.194557 3.514578 14 H 3.739111 3.315817 2.123705 1.121016 2.176165 15 H 3.623607 3.094387 2.125416 1.126863 2.173210 16 H 2.160187 3.413286 3.845843 3.503249 2.198593 17 H 2.958670 3.398213 3.197095 2.173119 1.126794 18 H 3.389703 3.857484 3.366852 2.179113 1.124515 19 H 3.443432 2.788070 2.394955 3.291201 4.001576 20 H 2.570330 3.198603 3.500882 3.789897 3.353448 21 O 4.883231 4.917815 4.142030 3.629595 3.741519 22 O 4.645207 5.299755 4.986854 4.334850 3.587336 23 O 5.515664 4.943782 3.833069 3.693993 4.604875 6 7 8 9 10 6 C 0.000000 7 C 2.347662 0.000000 8 C 3.136397 1.387297 0.000000 9 C 4.102385 2.319709 1.493779 0.000000 10 C 3.103818 1.493331 2.322862 2.276275 0.000000 11 H 2.161973 3.480766 4.052906 5.420876 4.715135 12 H 3.391366 3.955968 3.617216 4.938059 5.338791 13 H 3.847240 3.756845 2.789574 3.464021 4.721017 14 H 3.206172 2.962044 2.455197 2.297712 3.111256 15 H 3.340413 4.172544 3.803363 4.046966 4.584780 16 H 1.103376 2.816844 3.909554 4.781644 3.272949 17 H 2.122670 3.933672 4.338596 4.823796 4.192595 18 H 2.159615 2.877080 3.438954 3.570762 2.608684 19 H 3.739914 2.237405 1.092738 2.245271 3.364026 20 H 2.351918 1.095169 2.229170 3.353366 2.254421 21 O 4.099963 2.357466 2.359946 1.408531 1.408868 22 O 3.535901 2.506916 3.526683 3.401612 1.218927 23 O 5.158489 3.524192 2.504924 1.218604 3.403117 11 12 13 14 15 11 H 0.000000 12 H 2.490337 0.000000 13 H 4.305398 2.498721 0.000000 14 H 4.826086 4.255098 2.515916 0.000000 15 H 4.674558 3.931406 2.494538 1.815001 0.000000 16 H 2.517156 4.318580 4.944851 4.075495 4.269834 17 H 3.816549 4.394222 4.112850 2.975784 2.278748 18 H 4.310471 4.956174 4.264664 2.300402 2.830764 19 H 4.114497 3.169350 2.524972 3.147372 4.227076 20 H 2.907793 3.888390 4.348594 3.925953 4.881408 21 O 5.726450 5.810190 4.592501 2.812565 4.569935 22 O 5.251544 6.273643 5.802523 3.976727 5.296688 23 O 6.447385 5.604138 3.705131 2.713098 4.382361 16 17 18 19 20 16 H 0.000000 17 H 2.589582 0.000000 18 H 2.469110 1.801317 0.000000 19 H 4.587385 5.010236 4.385286 0.000000 20 H 2.574422 4.320637 3.515358 2.732652 0.000000 21 O 4.486988 4.787748 3.170371 3.344059 3.341659 22 O 3.333019 4.462421 2.801373 4.557554 2.943505 23 O 5.904453 5.584898 4.422595 2.920491 4.543379 21 22 23 21 O 0.000000 22 O 2.236345 0.000000 23 O 2.236989 4.433060 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.478952 0.587257 -0.717100 2 6 0 2.436025 -0.826000 -0.672451 3 6 0 1.507763 -1.442739 0.129298 4 6 0 0.982215 -0.786968 1.363477 5 6 0 1.181166 0.721488 1.402730 6 6 0 1.634937 1.300489 0.099595 7 6 0 -0.312108 0.609515 -1.015342 8 6 0 -0.464163 -0.768752 -0.972320 9 6 0 -1.712729 -1.051406 -0.202537 10 6 0 -1.447475 1.208807 -0.252565 11 1 0 3.106142 1.083699 -1.469700 12 1 0 3.076458 -1.403733 -1.353183 13 1 0 1.399668 -2.539536 0.110352 14 1 0 -0.109160 -1.030407 1.442944 15 1 0 1.502695 -1.255287 2.246426 16 1 0 1.586084 2.401346 0.043345 17 1 0 1.965744 0.974639 2.170855 18 1 0 0.234253 1.224523 1.741621 19 1 0 -0.075322 -1.517980 -1.666249 20 1 0 0.216489 1.196925 -1.773584 21 8 0 -2.306247 0.172367 0.163623 22 8 0 -1.745799 2.336449 0.101285 23 8 0 -2.274273 -2.064357 0.176400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2545578 0.7759430 0.6042454 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.9858225499 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000033 0.004351 0.006574 Ang= -0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.504755357064E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9989 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 0.014509356 -0.018386979 -0.003695190 2 6 0.012774639 0.019209895 -0.004556454 3 6 -0.010843637 -0.000522523 0.030466315 4 6 -0.004534131 -0.000360998 -0.003959339 5 6 -0.003324941 0.000427974 -0.007425229 6 6 -0.007766784 0.000435959 0.030967967 7 6 -0.002587654 0.018656696 -0.027427358 8 6 -0.006296249 -0.023008599 -0.023974309 9 6 0.001450996 0.000937042 0.008418007 10 6 0.001194106 -0.000106494 0.009391015 11 1 -0.000580078 -0.000475165 -0.002382573 12 1 -0.000634069 0.000593031 -0.002952133 13 1 0.000324854 -0.000608079 -0.004951254 14 1 0.005714696 0.000465665 0.004483397 15 1 -0.000005736 -0.000578669 -0.001652564 16 1 0.000060409 0.002144203 -0.005434592 17 1 -0.000834367 -0.000069367 -0.000763975 18 1 -0.000974252 0.000581790 -0.000454677 19 1 0.000237335 -0.000096689 0.006291059 20 1 0.001926710 0.000375914 0.004918972 21 8 0.001436518 -0.000028351 0.000511884 22 8 -0.000905072 0.000259366 -0.002993617 23 8 -0.000342648 0.000154378 -0.002825353 ------------------------------------------------------------------- Cartesian Forces: Max 0.030967967 RMS 0.009262284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015124142 RMS 0.002945922 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00518 0.00454 0.00768 0.01078 0.01120 Eigenvalues --- 0.01570 0.01761 0.01931 0.02138 0.02234 Eigenvalues --- 0.02975 0.03198 0.03424 0.03650 0.04007 Eigenvalues --- 0.04260 0.04319 0.04680 0.05232 0.05656 Eigenvalues --- 0.06348 0.06696 0.06959 0.07225 0.07457 Eigenvalues --- 0.08135 0.08592 0.08718 0.08827 0.10123 Eigenvalues --- 0.10725 0.11794 0.12941 0.14831 0.15859 Eigenvalues --- 0.16033 0.18626 0.21461 0.24975 0.24983 Eigenvalues --- 0.27099 0.29586 0.29914 0.30067 0.31302 Eigenvalues --- 0.31364 0.31455 0.31850 0.32682 0.32692 Eigenvalues --- 0.33226 0.33573 0.33591 0.33886 0.34079 Eigenvalues --- 0.34113 0.36629 0.38683 0.40837 0.41361 Eigenvalues --- 0.42856 0.97210 0.973391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 D74 D67 A33 1 0.29159 0.26856 -0.21207 0.21112 -0.20542 D80 D72 D81 D50 D53 1 0.20308 -0.19811 0.19011 0.17906 0.17387 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02949 0.00034 0.01021 -0.00518 2 R2 0.04096 -0.00872 0.00486 0.00454 3 R3 -0.00173 -0.00356 0.00136 0.00768 4 R4 0.04193 -0.01339 -0.00732 0.01078 5 R5 -0.00172 -0.00413 0.00549 0.01120 6 R6 0.01742 -0.00187 0.00338 0.01570 7 R7 -0.28954 0.26856 -0.00014 0.01761 8 R8 0.00465 -0.00078 -0.00012 0.01931 9 R9 0.00343 0.00363 -0.00028 0.02138 10 R10 0.00611 -0.00106 -0.01102 0.02234 11 R11 -0.00105 0.00928 0.00566 0.02975 12 R12 0.01692 0.00639 0.00114 0.03198 13 R13 -0.00177 0.00474 0.00286 0.03424 14 R14 -0.00069 0.00324 -0.00115 0.03650 15 R15 -0.26042 0.29159 -0.00394 0.04007 16 R16 0.00467 0.00401 0.00699 0.04260 17 R17 0.06067 -0.01763 0.00008 0.04319 18 R18 -0.00273 0.00020 0.00874 0.04680 19 R19 0.01054 0.00085 -0.00168 0.05232 20 R20 -0.00346 -0.00442 0.00001 0.05656 21 R21 0.39730 -0.14056 -0.00255 0.06348 22 R22 0.01050 -0.00062 -0.00288 0.06696 23 R23 -0.00196 -0.00425 0.00317 0.06959 24 R24 0.00215 -0.00448 0.00043 0.07225 25 R25 -0.00153 -0.00534 -0.00526 0.07457 26 R26 0.00213 -0.00321 0.00054 0.08135 27 A1 -0.01480 0.01609 0.00163 0.08592 28 A2 0.02076 -0.02511 0.00162 0.08718 29 A3 -0.00592 0.01256 0.00139 0.08827 30 A4 -0.01356 0.00983 -0.00548 0.10123 31 A5 0.01991 -0.02259 0.00727 0.10725 32 A6 -0.00625 0.01502 -0.00016 0.11794 33 A7 -0.02946 0.01256 -0.00269 0.12941 34 A8 -0.00212 0.04818 -0.00296 0.14831 35 A9 -0.01782 0.01922 0.00002 0.15859 36 A10 0.12495 -0.08882 -0.00268 0.16033 37 A11 -0.00242 -0.00810 -0.00428 0.18626 38 A12 0.01348 -0.02954 -0.00208 0.21461 39 A13 -0.01379 0.01969 -0.00050 0.24975 40 A14 0.00580 0.00527 -0.00053 0.24983 41 A15 -0.00099 -0.01672 -0.00108 0.27099 42 A16 0.00602 0.00593 0.00412 0.29586 43 A17 0.00375 -0.01481 0.00183 0.29914 44 A18 -0.00031 -0.00050 -0.00744 0.30067 45 A19 -0.00880 0.00440 -0.00033 0.31302 46 A20 0.00232 0.00255 -0.00070 0.31364 47 A21 0.00267 -0.00697 -0.00027 0.31455 48 A22 0.00137 0.01523 0.00558 0.31850 49 A23 0.00066 -0.00700 -0.00033 0.32682 50 A24 0.00250 -0.00844 -0.00106 0.32692 51 A25 -0.03013 0.03864 -0.00565 0.33226 52 A26 0.02269 0.02469 0.00047 0.33573 53 A27 -0.01664 0.00530 -0.00155 0.33591 54 A28 0.10345 -0.15690 -0.00174 0.33886 55 A29 -0.00331 -0.00469 0.00015 0.34079 56 A30 -0.00097 0.03164 0.00194 0.34113 57 A31 -0.03560 0.03825 -0.00953 0.36629 58 A32 0.00266 0.03575 -0.01009 0.38683 59 A33 0.16676 -0.20542 -0.02125 0.40837 60 A34 -0.01114 0.00304 -0.00060 0.41361 61 A35 -0.03145 0.04108 0.00010 0.42856 62 A36 -0.02046 0.02028 0.00057 0.97210 63 A37 0.04480 -0.05834 -0.00025 0.97339 64 A38 -0.03985 0.04720 0.000001000.00000 65 A39 0.12311 -0.11061 0.000001000.00000 66 A40 -0.00847 0.00309 0.000001000.00000 67 A41 0.02521 -0.03091 0.000001000.00000 68 A42 -0.03523 0.02826 0.000001000.00000 69 A43 -0.02577 0.04721 0.000001000.00000 70 A44 -0.01893 0.02864 0.000001000.00000 71 A45 0.11154 -0.11266 0.000001000.00000 72 A46 0.00629 -0.00114 0.000001000.00000 73 A47 0.00896 -0.00100 0.000001000.00000 74 A48 -0.01519 0.00217 0.000001000.00000 75 A49 0.00738 -0.00211 0.000001000.00000 76 A50 0.00845 -0.00054 0.000001000.00000 77 A51 -0.01574 0.00219 0.000001000.00000 78 A52 -0.15728 0.07322 0.000001000.00000 79 A53 0.00561 0.00323 0.000001000.00000 80 D1 -0.01993 0.00455 0.000001000.00000 81 D2 -0.01923 0.02937 0.000001000.00000 82 D3 -0.02003 -0.03284 0.000001000.00000 83 D4 -0.01933 -0.00802 0.000001000.00000 84 D5 0.13775 -0.12375 0.000001000.00000 85 D6 0.00784 0.03921 0.000001000.00000 86 D7 -0.00127 -0.01647 0.000001000.00000 87 D8 0.13955 -0.08792 0.000001000.00000 88 D9 0.00964 0.07504 0.000001000.00000 89 D10 0.00053 0.01935 0.000001000.00000 90 D11 -0.14680 0.08183 0.000001000.00000 91 D12 -0.00530 0.00874 0.000001000.00000 92 D13 0.00297 0.01245 0.000001000.00000 93 D14 -0.14912 0.05882 0.000001000.00000 94 D15 -0.00763 -0.01427 0.000001000.00000 95 D16 0.00064 -0.01056 0.000001000.00000 96 D17 0.18033 -0.03787 0.000001000.00000 97 D18 0.18314 -0.01322 0.000001000.00000 98 D19 0.18522 -0.01968 0.000001000.00000 99 D20 0.10780 -0.04058 0.000001000.00000 100 D21 0.11060 -0.01594 0.000001000.00000 101 D22 0.11269 -0.02239 0.000001000.00000 102 D23 0.03551 0.03337 0.000001000.00000 103 D24 0.03831 0.05802 0.000001000.00000 104 D25 0.04040 0.05157 0.000001000.00000 105 D26 -0.01524 -0.00343 0.000001000.00000 106 D27 -0.01401 0.00639 0.000001000.00000 107 D28 -0.04162 0.01843 0.000001000.00000 108 D29 -0.02346 -0.00316 0.000001000.00000 109 D30 -0.02222 0.00666 0.000001000.00000 110 D31 -0.04983 0.01870 0.000001000.00000 111 D32 0.00012 -0.03104 0.000001000.00000 112 D33 0.00136 -0.02122 0.000001000.00000 113 D34 -0.02625 -0.00918 0.000001000.00000 114 D35 -0.06139 -0.07747 0.000001000.00000 115 D36 -0.05902 -0.10152 0.000001000.00000 116 D37 -0.06490 -0.08883 0.000001000.00000 117 D38 -0.06381 -0.10250 0.000001000.00000 118 D39 -0.06144 -0.12654 0.000001000.00000 119 D40 -0.06732 -0.11386 0.000001000.00000 120 D41 -0.06923 -0.09655 0.000001000.00000 121 D42 -0.06686 -0.12060 0.000001000.00000 122 D43 -0.07274 -0.10791 0.000001000.00000 123 D44 0.02540 -0.06118 0.000001000.00000 124 D45 0.01600 -0.02930 0.000001000.00000 125 D46 0.02375 -0.04408 0.000001000.00000 126 D47 -0.09153 0.16253 0.000001000.00000 127 D48 -0.00746 0.10292 0.000001000.00000 128 D49 0.04171 0.06021 0.000001000.00000 129 D50 -0.09314 0.17906 0.000001000.00000 130 D51 -0.00907 0.11945 0.000001000.00000 131 D52 0.04011 0.07674 0.000001000.00000 132 D53 -0.08909 0.17387 0.000001000.00000 133 D54 -0.00501 0.11426 0.000001000.00000 134 D55 0.04416 0.07155 0.000001000.00000 135 D56 0.00098 -0.05429 0.000001000.00000 136 D57 -0.02892 -0.01031 0.000001000.00000 137 D58 -0.01867 -0.03265 0.000001000.00000 138 D59 0.01716 -0.07764 0.000001000.00000 139 D60 -0.01274 -0.03366 0.000001000.00000 140 D61 -0.00249 -0.05600 0.000001000.00000 141 D62 -0.00926 -0.03262 0.000001000.00000 142 D63 -0.03915 0.01136 0.000001000.00000 143 D64 -0.02890 -0.01098 0.000001000.00000 144 D65 0.00498 0.02743 0.000001000.00000 145 D66 -0.02214 0.05410 0.000001000.00000 146 D67 -0.18324 0.21112 0.000001000.00000 147 D68 0.02740 -0.03781 0.000001000.00000 148 D69 0.00028 -0.01115 0.000001000.00000 149 D70 0.02009 -0.05177 0.000001000.00000 150 D71 -0.16082 0.14588 0.000001000.00000 151 D72 0.18535 -0.19811 0.000001000.00000 152 D73 0.15823 -0.17145 0.000001000.00000 153 D74 0.17804 -0.21207 0.000001000.00000 154 D75 -0.00287 -0.01442 0.000001000.00000 155 D76 0.04303 -0.01475 0.000001000.00000 156 D77 0.04481 -0.02771 0.000001000.00000 157 D78 -0.00244 0.04963 0.000001000.00000 158 D79 -0.00066 0.03666 0.000001000.00000 159 D80 -0.15061 0.20308 0.000001000.00000 160 D81 -0.14883 0.19011 0.000001000.00000 161 D82 0.03048 -0.07521 0.000001000.00000 162 D83 0.02802 -0.07669 0.000001000.00000 163 D84 0.00187 -0.03079 0.000001000.00000 164 D85 -0.00058 -0.03228 0.000001000.00000 165 D86 0.02634 -0.05272 0.000001000.00000 166 D87 0.02388 -0.05421 0.000001000.00000 167 D88 0.15117 -0.17198 0.000001000.00000 168 D89 0.14871 -0.17346 0.000001000.00000 169 D90 -0.01095 0.05984 0.000001000.00000 170 D91 0.00912 0.04321 0.000001000.00000 171 D92 0.07075 -0.03971 0.000001000.00000 172 D93 -0.00379 0.06170 0.000001000.00000 173 D94 -0.00141 0.06282 0.000001000.00000 174 D95 0.00432 -0.06860 0.000001000.00000 175 D96 0.00229 -0.05828 0.000001000.00000 RFO step: Lambda0=7.938757599D-03 Lambda=-1.51135685D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.04455835 RMS(Int)= 0.00101542 Iteration 2 RMS(Cart)= 0.00109350 RMS(Int)= 0.00046962 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00046962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67323 0.01293 0.00000 0.03111 0.03069 2.70392 R2 2.59660 -0.01483 0.00000 -0.02224 -0.02248 2.57412 R3 2.07546 0.00087 0.00000 0.00363 0.00363 2.07908 R4 2.59439 -0.01512 0.00000 -0.01547 -0.01564 2.57876 R5 2.07640 0.00077 0.00000 0.00341 0.00341 2.07981 R6 2.82160 -0.00334 0.00000 -0.00545 -0.00512 2.81648 R7 4.45443 0.01123 0.00000 -0.01601 -0.01579 4.43864 R8 2.08300 -0.00034 0.00000 0.00007 0.00007 2.08307 R9 2.87621 -0.00110 0.00000 -0.00153 -0.00154 2.87467 R10 2.11841 0.00129 0.00000 0.00367 0.00385 2.12226 R11 2.12946 -0.00169 0.00000 -0.00626 -0.00626 2.12320 R12 2.82785 -0.00685 0.00000 -0.01626 -0.01603 2.81182 R13 2.12933 -0.00075 0.00000 -0.00269 -0.00269 2.12665 R14 2.12503 -0.00083 0.00000 -0.00226 -0.00226 2.12277 R15 4.43644 0.01230 0.00000 -0.01843 -0.01834 4.41810 R16 2.08508 -0.00160 0.00000 -0.00452 -0.00452 2.08056 R17 2.62161 -0.01425 0.00000 -0.01917 -0.01845 2.60317 R18 2.82199 -0.00019 0.00000 0.00359 0.00388 2.82587 R19 2.06957 -0.00243 0.00000 -0.00460 -0.00460 2.06497 R20 2.82283 0.00097 0.00000 0.00444 0.00434 2.82717 R21 4.63965 0.00583 0.00000 0.20413 0.20368 4.84333 R22 2.06498 -0.00116 0.00000 -0.00149 -0.00149 2.06349 R23 2.66174 -0.00098 0.00000 0.00404 0.00368 2.66541 R24 2.30283 0.00025 0.00000 0.00218 0.00218 2.30500 R25 2.66238 -0.00103 0.00000 0.00447 0.00433 2.66671 R26 2.30344 -0.00057 0.00000 0.00111 0.00111 2.30455 A1 2.07279 0.00048 0.00000 -0.00521 -0.00569 2.06710 A2 2.08351 0.00011 0.00000 0.00678 0.00674 2.09024 A3 2.12167 -0.00066 0.00000 -0.00481 -0.00483 2.11684 A4 2.08030 -0.00087 0.00000 -0.00257 -0.00288 2.07742 A5 2.08065 0.00082 0.00000 0.00577 0.00578 2.08643 A6 2.11728 -0.00001 0.00000 -0.00536 -0.00530 2.11198 A7 2.12162 0.00077 0.00000 0.00179 0.00244 2.12406 A8 1.73580 -0.00270 0.00000 -0.05521 -0.05540 1.68040 A9 2.09816 -0.00008 0.00000 -0.00365 -0.00495 2.09321 A10 1.53706 -0.00049 0.00000 0.04609 0.04600 1.58306 A11 2.00061 0.00086 0.00000 0.01264 0.01283 2.01344 A12 1.76648 -0.00073 0.00000 -0.01423 -0.01480 1.75168 A13 1.99389 0.00000 0.00000 -0.01041 -0.01086 1.98303 A14 1.88167 0.00110 0.00000 0.01791 0.01847 1.90014 A15 1.87817 -0.00065 0.00000 0.00373 0.00374 1.88191 A16 1.91841 -0.00082 0.00000 -0.00425 -0.00454 1.91386 A17 1.90849 0.00077 0.00000 0.00407 0.00450 1.91298 A18 1.87956 -0.00043 0.00000 -0.01110 -0.01131 1.86824 A19 1.98302 0.00107 0.00000 0.00964 0.00901 1.99203 A20 1.90843 -0.00006 0.00000 -0.01161 -0.01115 1.89728 A21 1.91883 -0.00030 0.00000 0.00825 0.00800 1.92682 A22 1.87085 -0.00088 0.00000 -0.02000 -0.02006 1.85078 A23 1.92271 -0.00042 0.00000 0.00503 0.00529 1.92800 A24 1.85499 0.00055 0.00000 0.00769 0.00767 1.86266 A25 2.09788 0.00080 0.00000 -0.01141 -0.01084 2.08704 A26 1.64525 -0.00238 0.00000 -0.03226 -0.03273 1.61252 A27 2.11155 -0.00016 0.00000 0.00163 0.00010 2.11164 A28 1.61901 0.00014 0.00000 0.07285 0.07305 1.69206 A29 2.00095 0.00095 0.00000 0.01322 0.01420 2.01514 A30 1.80567 -0.00156 0.00000 -0.04672 -0.04705 1.75862 A31 1.94828 -0.00050 0.00000 -0.03105 -0.03185 1.91643 A32 1.84404 -0.00367 0.00000 -0.04021 -0.04074 1.80330 A33 1.33938 0.00064 0.00000 0.10472 0.10539 1.44477 A34 1.87499 0.00181 0.00000 0.00100 -0.00016 1.87483 A35 2.22339 0.00015 0.00000 -0.01170 -0.01186 2.21153 A36 2.10060 -0.00066 0.00000 -0.00742 -0.00706 2.09353 A37 1.77917 0.00161 0.00000 0.03536 0.03561 1.81478 A38 1.98700 -0.00364 0.00000 -0.06324 -0.06351 1.92350 A39 1.37255 -0.00076 0.00000 0.04925 0.04972 1.42228 A40 1.87086 0.00087 0.00000 0.00434 0.00468 1.87554 A41 1.69163 0.00137 0.00000 0.01888 0.01871 1.71034 A42 2.24271 0.00007 0.00000 -0.01220 -0.01401 2.22870 A43 1.15245 -0.00158 0.00000 -0.04206 -0.04175 1.11070 A44 2.08856 0.00009 0.00000 -0.00636 -0.00550 2.08307 A45 2.09461 -0.00199 0.00000 0.03812 0.03789 2.13250 A46 1.89839 0.00029 0.00000 -0.00316 -0.00356 1.89483 A47 2.34998 0.00031 0.00000 0.00346 0.00366 2.35364 A48 2.03442 -0.00058 0.00000 -0.00031 -0.00011 2.03432 A49 1.89557 0.00024 0.00000 -0.00133 -0.00117 1.89440 A50 2.35409 0.00016 0.00000 0.00160 0.00150 2.35558 A51 2.03267 -0.00037 0.00000 0.00015 0.00005 2.03272 A52 1.61871 0.00032 0.00000 -0.04908 -0.04894 1.56977 A53 1.88128 -0.00328 0.00000 -0.00580 -0.00641 1.87486 D1 0.05963 -0.00020 0.00000 -0.01138 -0.01152 0.04811 D2 3.09583 -0.00090 0.00000 -0.03453 -0.03483 3.06100 D3 -2.97410 0.00061 0.00000 0.02234 0.02248 -2.95162 D4 0.06210 -0.00009 0.00000 -0.00081 -0.00083 0.06128 D5 0.49898 -0.00234 0.00000 0.02948 0.02945 0.52843 D6 -1.17132 -0.00120 0.00000 -0.03474 -0.03469 -1.20601 D7 -3.06467 0.00228 0.00000 0.04207 0.04233 -3.02233 D8 -2.75294 -0.00312 0.00000 -0.00427 -0.00434 -2.75729 D9 1.85995 -0.00198 0.00000 -0.06848 -0.06849 1.79146 D10 -0.03341 0.00151 0.00000 0.00833 0.00854 -0.02487 D11 -0.48729 0.00310 0.00000 -0.00093 -0.00094 -0.48822 D12 1.14570 0.00098 0.00000 0.01980 0.01943 1.16513 D13 3.04760 -0.00175 0.00000 -0.03605 -0.03599 3.01161 D14 2.76199 0.00377 0.00000 0.02204 0.02203 2.78401 D15 -1.88821 0.00165 0.00000 0.04276 0.04240 -1.84581 D16 0.01369 -0.00109 0.00000 -0.01309 -0.01302 0.00066 D17 0.33628 -0.00223 0.00000 -0.00793 -0.00767 0.32860 D18 2.47405 -0.00246 0.00000 -0.00711 -0.00724 2.46680 D19 -1.78624 -0.00273 0.00000 -0.00905 -0.00903 -1.79527 D20 -1.40753 0.00119 0.00000 0.02840 0.02876 -1.37877 D21 0.73024 0.00096 0.00000 0.02921 0.02919 0.75943 D22 2.75314 0.00069 0.00000 0.02727 0.02740 2.78054 D23 3.10499 0.00218 0.00000 0.02209 0.02226 3.12724 D24 -1.04043 0.00194 0.00000 0.02291 0.02269 -1.01774 D25 0.98247 0.00167 0.00000 0.02097 0.02090 1.00337 D26 -0.93575 -0.00103 0.00000 -0.01215 -0.01270 -0.94845 D27 -2.94416 -0.00141 0.00000 -0.01018 -0.00977 -2.95393 D28 1.28668 -0.00119 0.00000 -0.02234 -0.02097 1.26571 D29 1.18809 -0.00050 0.00000 -0.00575 -0.00711 1.18098 D30 -0.82032 -0.00088 0.00000 -0.00378 -0.00418 -0.82450 D31 -2.87267 -0.00066 0.00000 -0.01595 -0.01538 -2.88805 D32 -3.09266 0.00024 0.00000 0.01573 0.01430 -3.07836 D33 1.18211 -0.00014 0.00000 0.01770 0.01723 1.19934 D34 -0.87023 0.00008 0.00000 0.00553 0.00603 -0.86420 D35 0.18553 0.00015 0.00000 0.02872 0.02855 0.21408 D36 -1.90358 0.00061 0.00000 0.05603 0.05597 -1.84761 D37 2.34933 0.00015 0.00000 0.04875 0.04865 2.39798 D38 -1.93207 -0.00068 0.00000 0.01589 0.01555 -1.91653 D39 2.26200 -0.00021 0.00000 0.04319 0.04297 2.30497 D40 0.23172 -0.00068 0.00000 0.03592 0.03565 0.26737 D41 2.29127 -0.00013 0.00000 0.02947 0.02929 2.32056 D42 0.20216 0.00034 0.00000 0.05678 0.05671 0.25888 D43 -1.82811 -0.00013 0.00000 0.04951 0.04939 -1.77872 D44 -0.69553 -0.00195 0.00000 0.01316 0.01277 -0.68275 D45 1.48800 -0.00174 0.00000 0.00942 0.00861 1.49661 D46 -2.71752 -0.00153 0.00000 0.00535 0.00487 -2.71265 D47 -0.60570 0.00243 0.00000 -0.04155 -0.04172 -0.64742 D48 1.07960 -0.00016 0.00000 -0.03730 -0.03846 1.04114 D49 2.93261 -0.00166 0.00000 -0.05117 -0.05107 2.88154 D50 1.50464 0.00241 0.00000 -0.06404 -0.06399 1.44065 D51 -3.09325 -0.00018 0.00000 -0.05979 -0.06073 3.12921 D52 -1.24024 -0.00168 0.00000 -0.07366 -0.07334 -1.31357 D53 -2.76739 0.00237 0.00000 -0.06338 -0.06330 -2.83069 D54 -1.08209 -0.00022 0.00000 -0.05913 -0.06004 -1.14213 D55 0.77092 -0.00173 0.00000 -0.07300 -0.07265 0.69827 D56 1.05486 0.00119 0.00000 0.03128 0.03048 1.08534 D57 3.08766 0.00096 0.00000 -0.00680 -0.00660 3.08106 D58 -1.13185 0.00083 0.00000 0.01021 0.00935 -1.12250 D59 -1.04949 0.00061 0.00000 0.03761 0.03722 -1.01228 D60 0.98331 0.00037 0.00000 -0.00047 0.00013 0.98344 D61 3.04699 0.00024 0.00000 0.01654 0.01609 3.06307 D62 -3.07681 -0.00015 0.00000 0.01068 0.01127 -3.06554 D63 -1.04400 -0.00039 0.00000 -0.02740 -0.02581 -1.06982 D64 1.01967 -0.00052 0.00000 -0.01039 -0.00986 1.00982 D65 -0.06005 -0.00019 0.00000 -0.00681 -0.00663 -0.06668 D66 2.03202 -0.00316 0.00000 -0.05944 -0.05948 1.97253 D67 -1.54170 -0.00047 0.00000 -0.09596 -0.09543 -1.63713 D68 -2.07395 0.00342 0.00000 0.05756 0.05783 -2.01611 D69 0.01812 0.00045 0.00000 0.00493 0.00498 0.02310 D70 -1.15116 0.00172 0.00000 0.04359 0.04340 -1.10777 D71 2.72759 0.00314 0.00000 -0.03159 -0.03097 2.69662 D72 1.50325 0.00033 0.00000 0.10299 0.10291 1.60616 D73 -2.68787 -0.00264 0.00000 0.05036 0.05006 -2.63781 D74 2.42603 -0.00138 0.00000 0.08902 0.08848 2.51451 D75 0.02160 0.00004 0.00000 0.01383 0.01411 0.03571 D76 -2.14497 0.00078 0.00000 0.01912 0.01914 -2.12583 D77 0.94875 0.00168 0.00000 0.03114 0.03120 0.97995 D78 -0.06302 -0.00080 0.00000 -0.03720 -0.03731 -0.10033 D79 3.03070 0.00010 0.00000 -0.02518 -0.02525 3.00545 D80 2.67956 0.00221 0.00000 -0.08029 -0.08036 2.59920 D81 -0.50991 0.00312 0.00000 -0.06827 -0.06830 -0.57820 D82 1.98604 0.00061 0.00000 0.04181 0.04195 2.02799 D83 -1.12327 -0.00021 0.00000 0.04224 0.04233 -1.08094 D84 0.03244 0.00000 0.00000 0.02887 0.02887 0.06131 D85 -3.07687 -0.00082 0.00000 0.02930 0.02924 -3.04763 D86 1.60375 0.00068 0.00000 0.03541 0.03520 1.63895 D87 -1.50555 -0.00014 0.00000 0.03583 0.03557 -1.46998 D88 -2.72238 -0.00237 0.00000 0.06361 0.06408 -2.65830 D89 0.45150 -0.00319 0.00000 0.06403 0.06445 0.51595 D90 -1.23107 -0.00116 0.00000 -0.03438 -0.03462 -1.26569 D91 -3.07720 -0.00153 0.00000 -0.03103 -0.03118 -3.10838 D92 1.25757 -0.00143 0.00000 0.00470 0.00538 1.26295 D93 -0.07184 -0.00032 0.00000 -0.05178 -0.05160 -0.12345 D94 3.04407 0.00034 0.00000 -0.05203 -0.05180 2.99226 D95 0.08285 0.00055 0.00000 0.05474 0.05470 0.13755 D96 -3.02085 -0.00018 0.00000 0.04517 0.04512 -2.97574 Item Value Threshold Converged? Maximum Force 0.015124 0.000450 NO RMS Force 0.002946 0.000300 NO Maximum Displacement 0.187853 0.001800 NO RMS Displacement 0.044758 0.001200 NO Predicted change in Energy=-2.794960D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098185 -1.559368 1.343931 2 6 0 0.115081 -0.129282 1.387584 3 6 0 1.310024 0.522152 1.287921 4 6 0 2.584457 -0.106182 1.737768 5 6 0 2.504461 -1.619529 1.869907 6 6 0 1.286631 -2.219864 1.261235 7 6 0 1.662759 -1.470958 -0.921359 8 6 0 1.755468 -0.096601 -0.933727 9 6 0 3.163857 0.255078 -1.295669 10 6 0 3.018382 -2.014012 -1.243170 11 1 0 -0.859441 -2.091382 1.242131 12 1 0 -0.835549 0.425233 1.377321 13 1 0 1.331760 1.620415 1.196057 14 1 0 3.399250 0.167363 1.014903 15 1 0 2.859006 0.344863 2.729508 16 1 0 1.319996 -3.310319 1.113029 17 1 0 2.469002 -1.885018 2.962940 18 1 0 3.430015 -2.098623 1.450776 19 1 0 0.957986 0.624711 -1.123686 20 1 0 0.771883 -2.067493 -1.132444 21 8 0 3.867096 -0.935804 -1.572608 22 8 0 3.522934 -3.124242 -1.248855 23 8 0 3.799894 1.293369 -1.367853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430852 0.000000 3 C 2.409236 1.364620 0.000000 4 C 2.906614 2.494190 1.490419 0.000000 5 C 2.463825 2.857028 2.520354 1.521209 0.000000 6 C 1.362166 2.399797 2.742246 2.525686 1.487950 7 C 2.754496 3.086523 2.996303 3.127794 2.919195 8 C 3.173956 2.842608 2.348828 2.797177 3.277295 9 C 4.433739 4.079536 3.191075 3.109333 3.737623 10 C 3.927765 4.347669 3.969513 3.565683 3.179776 11 H 1.100204 2.195606 3.396945 4.005884 3.454357 12 H 2.193540 1.100586 2.149620 3.479765 3.947069 13 H 3.413882 2.139726 1.102312 2.200872 3.510917 14 H 3.739905 3.318532 2.136652 1.123053 2.173628 15 H 3.628781 3.091068 2.123430 1.123551 2.173350 16 H 2.147548 3.412652 3.836472 3.500807 2.198771 17 H 2.889292 3.332461 3.153314 2.163015 1.125372 18 H 3.376877 3.856304 3.374811 2.183381 1.123322 19 H 3.405671 2.754174 2.439323 3.371577 4.048432 20 H 2.616198 3.246320 3.585251 3.920495 3.495227 21 O 4.806217 4.846734 4.104495 3.645823 3.764992 22 O 4.571681 5.247290 4.962700 4.348487 3.609449 23 O 5.403196 4.816037 3.721204 3.616754 4.543809 6 7 8 9 10 6 C 0.000000 7 C 2.337959 0.000000 8 C 3.089646 1.377536 0.000000 9 C 4.023317 2.317887 1.496075 0.000000 10 C 3.051783 1.495387 2.316715 2.274354 0.000000 11 H 2.149999 3.380401 3.943508 5.304076 4.606540 12 H 3.393179 3.888575 3.510929 4.813426 5.260197 13 H 3.841097 3.761595 2.768330 3.380742 4.690797 14 H 3.197295 3.073859 2.562978 2.324188 3.162650 15 H 3.347538 4.249358 3.851231 4.037703 4.622971 16 H 1.100986 2.763959 3.834948 4.681208 3.180660 17 H 2.099028 3.988640 4.346444 4.816491 4.243797 18 H 2.155161 3.023935 3.535259 3.626804 2.726526 19 H 3.726589 2.220241 1.091949 2.243228 3.349980 20 H 2.453137 1.092736 2.211638 3.338041 2.249862 21 O 4.042064 2.360003 2.360382 1.410476 1.411161 22 O 3.481307 2.510150 3.519922 3.398667 1.219515 23 O 5.056817 3.522528 2.510012 1.219755 3.400746 11 12 13 14 15 11 H 0.000000 12 H 2.520357 0.000000 13 H 4.310559 2.481641 0.000000 14 H 4.825972 4.258094 2.533514 0.000000 15 H 4.687689 3.935048 2.512168 1.806444 0.000000 16 H 2.500483 4.320945 4.931446 4.053048 4.282745 17 H 3.752639 4.332609 4.086961 2.978670 2.275733 18 H 4.294533 4.956841 4.277709 2.307732 2.816351 19 H 4.034513 3.084088 2.551928 3.277576 4.305729 20 H 2.881040 3.885414 4.397276 4.063095 5.009014 21 O 5.621233 5.715713 4.541772 2.851504 4.600496 22 O 5.145582 6.204188 5.769801 3.996819 5.320043 23 O 6.322812 5.456828 3.573833 2.665695 4.309675 16 17 18 19 20 16 H 0.000000 17 H 2.602665 0.000000 18 H 2.456513 1.804387 0.000000 19 H 4.540750 5.028163 4.489469 0.000000 20 H 2.624346 4.436854 3.706704 2.698643 0.000000 21 O 4.397577 4.840131 3.268645 3.331615 3.324877 22 O 3.235128 4.515048 2.889383 4.544148 2.949331 23 O 5.787798 5.534363 4.425730 2.929704 4.529863 21 22 23 21 O 0.000000 22 O 2.238867 0.000000 23 O 2.239565 4.427884 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.399755 0.649629 -0.723849 2 6 0 2.383863 -0.781081 -0.711534 3 6 0 1.501627 -1.426471 0.105364 4 6 0 1.012141 -0.810852 1.371368 5 6 0 1.203705 0.697121 1.429671 6 6 0 1.568873 1.314871 0.126202 7 6 0 -0.335321 0.639470 -1.050204 8 6 0 -0.441892 -0.733534 -1.016939 9 6 0 -1.654050 -1.070215 -0.207273 10 6 0 -1.459076 1.195594 -0.235291 11 1 0 2.970882 1.182815 -1.498429 12 1 0 2.990527 -1.336846 -1.442542 13 1 0 1.389654 -2.521039 0.038482 14 1 0 -0.075787 -1.058663 1.498834 15 1 0 1.561985 -1.293972 2.223796 16 1 0 1.464268 2.409703 0.075507 17 1 0 2.053298 0.926164 2.131236 18 1 0 0.289841 1.191688 1.856411 19 1 0 -0.075581 -1.449742 -1.755326 20 1 0 0.111435 1.240897 -1.845671 21 8 0 -2.295649 0.130592 0.161313 22 8 0 -1.768053 2.306406 0.162006 23 8 0 -2.156083 -2.104272 0.200758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2379223 0.7939662 0.6191808 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.9176048680 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.009079 -0.005854 -0.009005 Ang= -1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.520040637250E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9989 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 -0.001082802 0.002817405 -0.005032068 2 6 0.001992650 0.000741774 -0.003368205 3 6 -0.004343131 0.004495877 0.025186930 4 6 -0.001852700 -0.001180357 -0.007082597 5 6 0.002895827 0.000722892 -0.003850430 6 6 -0.001857711 -0.006621312 0.024065617 7 6 0.001025143 0.007283022 -0.025446369 8 6 -0.002182421 -0.008158219 -0.024742522 9 6 0.002122898 0.001423582 0.007698512 10 6 0.002022092 -0.001521771 0.007063039 11 1 -0.000248668 0.001935305 -0.001449743 12 1 -0.000029458 -0.001649198 -0.002148326 13 1 0.001517187 -0.000356554 -0.003748316 14 1 0.002989972 0.000753913 0.002961623 15 1 0.000083226 -0.000119984 0.000464905 16 1 0.001013518 0.000064903 -0.004418490 17 1 0.001023400 -0.000890875 0.001221409 18 1 -0.000433408 0.001110842 -0.000888609 19 1 -0.000462331 0.001403052 0.007413018 20 1 -0.000110395 -0.002090186 0.007984157 21 8 -0.000490577 0.000035459 0.003908962 22 8 -0.001604037 0.001922330 -0.002832326 23 8 -0.001988275 -0.002121901 -0.002960168 ------------------------------------------------------------------- Cartesian Forces: Max 0.025446369 RMS 0.006791696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009538434 RMS 0.001703166 Search for a saddle point. Step number 10 out of a maximum of 138 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 --- -0.00016 0.00366 0.00766 0.01029 0.01134 Eigenvalues --- 0.01592 0.01770 0.01945 0.02086 0.02198 Eigenvalues --- 0.02977 0.03268 0.03552 0.03660 0.03984 Eigenvalues --- 0.04176 0.04325 0.04759 0.05213 0.05708 Eigenvalues --- 0.06334 0.06746 0.07070 0.07248 0.07498 Eigenvalues --- 0.08271 0.08684 0.08865 0.08959 0.10285 Eigenvalues --- 0.10715 0.11649 0.12608 0.14666 0.15777 Eigenvalues --- 0.16048 0.18489 0.21336 0.24982 0.24987 Eigenvalues --- 0.27100 0.29569 0.29889 0.30177 0.31307 Eigenvalues --- 0.31364 0.31456 0.31913 0.32684 0.32695 Eigenvalues --- 0.33272 0.33573 0.33592 0.33924 0.34079 Eigenvalues --- 0.34129 0.36636 0.38739 0.41302 0.41524 Eigenvalues --- 0.42939 0.97211 0.973651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 D67 D74 D72 1 0.30395 0.25563 0.21790 -0.21769 -0.21618 A33 R21 D50 A28 D53 1 -0.21356 -0.19620 0.17540 -0.17534 0.16250 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03241 0.03609 0.01057 -0.00016 2 R2 0.04414 -0.05156 0.00813 0.00366 3 R3 -0.00194 0.00143 0.00095 0.00766 4 R4 0.04522 -0.03673 -0.00578 0.01029 5 R5 -0.00195 0.00156 0.00254 0.01134 6 R6 0.02026 -0.00847 0.00232 0.01592 7 R7 -0.30618 0.25563 -0.00007 0.01770 8 R8 0.00509 -0.00154 -0.00063 0.01945 9 R9 0.00410 0.00020 -0.00838 0.02086 10 R10 0.00664 -0.00176 -0.00178 0.02198 11 R11 -0.00124 0.00269 0.00315 0.02977 12 R12 0.01907 -0.01726 0.00133 0.03268 13 R13 -0.00196 -0.00411 0.00200 0.03552 14 R14 -0.00079 0.00332 -0.00017 0.03660 15 R15 -0.27995 0.30395 -0.00269 0.03984 16 R16 0.00516 -0.00304 -0.00506 0.04176 17 R17 0.06469 -0.04639 -0.00092 0.04325 18 R18 -0.00120 0.00517 0.00487 0.04759 19 R19 0.01105 -0.00410 -0.00105 0.05213 20 R20 -0.00243 0.00411 -0.00012 0.05708 21 R21 0.36333 -0.19620 -0.00170 0.06334 22 R22 0.01109 -0.00372 -0.00196 0.06746 23 R23 -0.00257 0.00044 0.00194 0.07070 24 R24 0.00194 -0.00009 -0.00232 0.07248 25 R25 -0.00199 0.00045 -0.00450 0.07498 26 R26 0.00193 0.00004 0.00174 0.08271 27 A1 -0.01564 0.01743 0.00036 0.08684 28 A2 0.02235 -0.01089 0.00125 0.08865 29 A3 -0.00613 -0.00499 -0.00263 0.08959 30 A4 -0.01452 0.01089 -0.00064 0.10285 31 A5 0.02126 -0.00929 -0.00267 0.10715 32 A6 -0.00615 0.00320 -0.00015 0.11649 33 A7 -0.02870 0.00631 -0.00099 0.12608 34 A8 0.00165 0.06327 -0.00222 0.14666 35 A9 -0.01678 0.01116 0.00078 0.15777 36 A10 0.12101 -0.09743 0.00173 0.16048 37 A11 -0.00149 0.00179 -0.00329 0.18489 38 A12 0.01575 -0.02695 -0.00126 0.21336 39 A13 -0.01485 0.01587 -0.00050 0.24982 40 A14 0.00678 0.00712 -0.00029 0.24987 41 A15 -0.00063 -0.01350 -0.00006 0.27100 42 A16 0.00576 -0.00837 -0.00035 0.29569 43 A17 0.00444 -0.00241 -0.00024 0.29889 44 A18 -0.00087 0.00050 0.00312 0.30177 45 A19 -0.00952 0.01996 0.00111 0.31307 46 A20 0.00339 0.00292 -0.00067 0.31364 47 A21 0.00168 -0.00599 0.00011 0.31456 48 A22 0.00167 0.00386 -0.00110 0.31913 49 A23 0.00079 -0.01534 0.00035 0.32684 50 A24 0.00287 -0.00632 0.00031 0.32695 51 A25 -0.03153 0.03230 0.00076 0.33272 52 A26 0.02659 0.04183 0.00020 0.33573 53 A27 -0.01654 -0.00207 -0.00022 0.33592 54 A28 0.09965 -0.17534 -0.00027 0.33924 55 A29 -0.00262 0.00018 0.00006 0.34079 56 A30 0.00273 0.05296 -0.00108 0.34129 57 A31 -0.03262 0.04966 -0.00279 0.36636 58 A32 0.00560 0.05752 0.00131 0.38739 59 A33 0.16492 -0.21356 0.00021 0.41302 60 A34 -0.01271 0.00613 0.00094 0.41524 61 A35 -0.03641 0.03332 -0.00442 0.42939 62 A36 -0.02280 0.02072 0.00015 0.97211 63 A37 0.04350 -0.06252 -0.00356 0.97365 64 A38 -0.03487 0.07860 0.000001000.00000 65 A39 0.12670 -0.12755 0.000001000.00000 66 A40 -0.00859 0.00755 0.000001000.00000 67 A41 0.02156 -0.02711 0.000001000.00000 68 A42 -0.04383 0.02903 0.000001000.00000 69 A43 -0.01970 0.06846 0.000001000.00000 70 A44 -0.01786 0.02361 0.000001000.00000 71 A45 0.11418 -0.11583 0.000001000.00000 72 A46 0.00665 -0.00317 0.000001000.00000 73 A47 0.00728 -0.00048 0.000001000.00000 74 A48 -0.01383 0.00442 0.000001000.00000 75 A49 0.00845 -0.00173 0.000001000.00000 76 A50 0.00634 -0.00131 0.000001000.00000 77 A51 -0.01469 0.00278 0.000001000.00000 78 A52 -0.15291 0.08316 0.000001000.00000 79 A53 0.00623 -0.00519 0.000001000.00000 80 D1 -0.02052 -0.02481 0.000001000.00000 81 D2 -0.01581 0.01718 0.000001000.00000 82 D3 -0.02445 -0.03653 0.000001000.00000 83 D4 -0.01974 0.00546 0.000001000.00000 84 D5 0.13822 -0.09817 0.000001000.00000 85 D6 0.01166 0.07611 0.000001000.00000 86 D7 -0.00511 -0.01244 0.000001000.00000 87 D8 0.14461 -0.08672 0.000001000.00000 88 D9 0.01805 0.08756 0.000001000.00000 89 D10 0.00127 -0.00100 0.000001000.00000 90 D11 -0.14847 0.09406 0.000001000.00000 91 D12 -0.00850 0.01928 0.000001000.00000 92 D13 0.00658 0.03021 0.000001000.00000 93 D14 -0.15532 0.05238 0.000001000.00000 94 D15 -0.01535 -0.02241 0.000001000.00000 95 D16 -0.00027 -0.01147 0.000001000.00000 96 D17 0.18155 -0.02811 0.000001000.00000 97 D18 0.18381 -0.02279 0.000001000.00000 98 D19 0.18598 -0.02571 0.000001000.00000 99 D20 0.10675 -0.04244 0.000001000.00000 100 D21 0.10901 -0.03712 0.000001000.00000 101 D22 0.11118 -0.04004 0.000001000.00000 102 D23 0.03048 0.03477 0.000001000.00000 103 D24 0.03273 0.04009 0.000001000.00000 104 D25 0.03491 0.03718 0.000001000.00000 105 D26 -0.01706 0.01903 0.000001000.00000 106 D27 -0.01429 0.00791 0.000001000.00000 107 D28 -0.03704 0.02359 0.000001000.00000 108 D29 -0.02927 0.01728 0.000001000.00000 109 D30 -0.02650 0.00616 0.000001000.00000 110 D31 -0.04924 0.02184 0.000001000.00000 111 D32 -0.00383 -0.00406 0.000001000.00000 112 D33 -0.00107 -0.01519 0.000001000.00000 113 D34 -0.02381 0.00050 0.000001000.00000 114 D35 -0.06170 -0.08960 0.000001000.00000 115 D36 -0.06021 -0.10893 0.000001000.00000 116 D37 -0.06661 -0.09962 0.000001000.00000 117 D38 -0.06440 -0.10366 0.000001000.00000 118 D39 -0.06292 -0.12299 0.000001000.00000 119 D40 -0.06932 -0.11368 0.000001000.00000 120 D41 -0.06931 -0.09797 0.000001000.00000 121 D42 -0.06782 -0.11730 0.000001000.00000 122 D43 -0.07423 -0.10799 0.000001000.00000 123 D44 0.02481 -0.04888 0.000001000.00000 124 D45 0.01460 -0.02977 0.000001000.00000 125 D46 0.02255 -0.03694 0.000001000.00000 126 D47 -0.09240 0.15745 0.000001000.00000 127 D48 -0.00901 0.10958 0.000001000.00000 128 D49 0.04600 0.07734 0.000001000.00000 129 D50 -0.09263 0.17540 0.000001000.00000 130 D51 -0.00924 0.12753 0.000001000.00000 131 D52 0.04577 0.09529 0.000001000.00000 132 D53 -0.08795 0.16250 0.000001000.00000 133 D54 -0.00456 0.11463 0.000001000.00000 134 D55 0.05045 0.08239 0.000001000.00000 135 D56 -0.00145 -0.04521 0.000001000.00000 136 D57 -0.02697 0.01170 0.000001000.00000 137 D58 -0.01742 -0.01057 0.000001000.00000 138 D59 0.01426 -0.06398 0.000001000.00000 139 D60 -0.01126 -0.00708 0.000001000.00000 140 D61 -0.00170 -0.02934 0.000001000.00000 141 D62 -0.01138 -0.02791 0.000001000.00000 142 D63 -0.03690 0.02900 0.000001000.00000 143 D64 -0.02735 0.00673 0.000001000.00000 144 D65 0.00642 0.01253 0.000001000.00000 145 D66 -0.01615 0.07522 0.000001000.00000 146 D67 -0.17948 0.21790 0.000001000.00000 147 D68 0.02209 -0.08160 0.000001000.00000 148 D69 -0.00048 -0.01890 0.000001000.00000 149 D70 0.01416 -0.08310 0.000001000.00000 150 D71 -0.16381 0.12377 0.000001000.00000 151 D72 0.18287 -0.21618 0.000001000.00000 152 D73 0.16030 -0.15349 0.000001000.00000 153 D74 0.17494 -0.21769 0.000001000.00000 154 D75 -0.00303 -0.01082 0.000001000.00000 155 D76 0.04014 -0.05705 0.000001000.00000 156 D77 0.04341 -0.06686 0.000001000.00000 157 D78 0.00065 0.02827 0.000001000.00000 158 D79 0.00392 0.01846 0.000001000.00000 159 D80 -0.15190 0.15653 0.000001000.00000 160 D81 -0.14863 0.14672 0.000001000.00000 161 D82 0.02930 -0.02690 0.000001000.00000 162 D83 0.02531 -0.05846 0.000001000.00000 163 D84 0.00000 0.00366 0.000001000.00000 164 D85 -0.00399 -0.02790 0.000001000.00000 165 D86 0.02309 -0.01017 0.000001000.00000 166 D87 0.01910 -0.04172 0.000001000.00000 167 D88 0.15575 -0.12715 0.000001000.00000 168 D89 0.15176 -0.15871 0.000001000.00000 169 D90 -0.00988 0.05582 0.000001000.00000 170 D91 0.01010 0.03399 0.000001000.00000 171 D92 0.07612 -0.06352 0.000001000.00000 172 D93 -0.00036 0.01481 0.000001000.00000 173 D94 0.00316 0.03974 0.000001000.00000 174 D95 0.00064 -0.02652 0.000001000.00000 175 D96 -0.00233 -0.01870 0.000001000.00000 RFO step: Lambda0=1.049561080D-02 Lambda=-1.11640736D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.04274993 RMS(Int)= 0.00088005 Iteration 2 RMS(Cart)= 0.00098661 RMS(Int)= 0.00047351 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00047351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70392 -0.00079 0.00000 -0.01111 -0.01163 2.69229 R2 2.57412 0.00269 0.00000 0.02280 0.02244 2.59656 R3 2.07908 -0.00059 0.00000 -0.00129 -0.00129 2.07780 R4 2.57876 -0.00208 0.00000 0.01318 0.01303 2.59179 R5 2.07981 -0.00079 0.00000 -0.00190 -0.00190 2.07791 R6 2.81648 -0.00068 0.00000 0.00232 0.00279 2.81927 R7 4.43864 0.00954 0.00000 -0.02797 -0.02767 4.41097 R8 2.08307 -0.00001 0.00000 0.00075 0.00075 2.08382 R9 2.87467 0.00014 0.00000 0.00205 0.00224 2.87691 R10 2.12226 0.00073 0.00000 0.00237 0.00266 2.12492 R11 2.12320 0.00038 0.00000 0.00082 0.00082 2.12402 R12 2.81182 0.00063 0.00000 0.00894 0.00922 2.82104 R13 2.12665 0.00136 0.00000 0.00463 0.00463 2.13127 R14 2.12277 -0.00050 0.00000 -0.00142 -0.00142 2.12135 R15 4.41810 0.00924 0.00000 -0.04854 -0.04828 4.36982 R16 2.08056 0.00056 0.00000 0.00250 0.00250 2.08306 R17 2.60317 -0.00351 0.00000 0.01620 0.01696 2.62012 R18 2.82587 -0.00132 0.00000 -0.00113 -0.00082 2.82505 R19 2.06497 -0.00031 0.00000 0.00145 0.00145 2.06643 R20 2.82717 -0.00148 0.00000 -0.00307 -0.00311 2.82406 R21 4.84333 0.00375 0.00000 0.20608 0.20531 5.04864 R22 2.06349 -0.00003 0.00000 0.00183 0.00183 2.06532 R23 2.66541 -0.00093 0.00000 0.00010 -0.00036 2.66506 R24 2.30500 -0.00267 0.00000 -0.00132 -0.00132 2.30368 R25 2.66671 -0.00128 0.00000 -0.00046 -0.00073 2.66598 R26 2.30455 -0.00240 0.00000 -0.00118 -0.00118 2.30337 A1 2.06710 0.00016 0.00000 -0.00482 -0.00514 2.06195 A2 2.09024 -0.00173 0.00000 -0.00453 -0.00438 2.08587 A3 2.11684 0.00158 0.00000 0.00820 0.00831 2.12516 A4 2.07742 0.00050 0.00000 -0.00279 -0.00306 2.07437 A5 2.08643 -0.00157 0.00000 -0.00453 -0.00466 2.08176 A6 2.11198 0.00104 0.00000 0.00365 0.00358 2.11556 A7 2.12406 0.00102 0.00000 0.00381 0.00456 2.12862 A8 1.68040 -0.00191 0.00000 -0.05275 -0.05297 1.62743 A9 2.09321 0.00047 0.00000 0.00177 0.00070 2.09391 A10 1.58306 -0.00074 0.00000 0.04776 0.04767 1.63073 A11 2.01344 -0.00022 0.00000 0.00119 0.00130 2.01474 A12 1.75168 -0.00095 0.00000 -0.01175 -0.01176 1.73992 A13 1.98303 0.00121 0.00000 -0.00424 -0.00510 1.97793 A14 1.90014 0.00022 0.00000 0.00882 0.00934 1.90947 A15 1.88191 -0.00052 0.00000 0.00087 0.00110 1.88302 A16 1.91386 -0.00037 0.00000 0.00864 0.00879 1.92266 A17 1.91298 -0.00067 0.00000 -0.00688 -0.00662 1.90636 A18 1.86824 0.00008 0.00000 -0.00758 -0.00793 1.86031 A19 1.99203 -0.00090 0.00000 -0.00554 -0.00590 1.98613 A20 1.89728 -0.00008 0.00000 -0.00869 -0.00855 1.88873 A21 1.92682 0.00023 0.00000 0.00590 0.00588 1.93271 A22 1.85078 0.00060 0.00000 -0.00520 -0.00543 1.84535 A23 1.92800 0.00032 0.00000 0.01014 0.01047 1.93847 A24 1.86266 -0.00012 0.00000 0.00304 0.00303 1.86570 A25 2.08704 0.00061 0.00000 -0.00507 -0.00460 2.08244 A26 1.61252 -0.00221 0.00000 -0.03508 -0.03548 1.57704 A27 2.11164 0.00085 0.00000 0.00579 0.00412 2.11576 A28 1.69206 -0.00007 0.00000 0.07405 0.07448 1.76655 A29 2.01514 0.00010 0.00000 0.00454 0.00563 2.02078 A30 1.75862 -0.00161 0.00000 -0.05030 -0.05053 1.70809 A31 1.91643 -0.00058 0.00000 -0.03271 -0.03326 1.88317 A32 1.80330 -0.00236 0.00000 -0.04398 -0.04501 1.75829 A33 1.44477 -0.00065 0.00000 0.09013 0.09058 1.53535 A34 1.87483 0.00080 0.00000 -0.00221 -0.00321 1.87162 A35 2.21153 0.00068 0.00000 -0.00280 -0.00267 2.20886 A36 2.09353 0.00018 0.00000 -0.00541 -0.00480 2.08873 A37 1.81478 0.00034 0.00000 0.03161 0.03147 1.84625 A38 1.92350 -0.00237 0.00000 -0.07117 -0.07139 1.85211 A39 1.42228 -0.00103 0.00000 0.05354 0.05387 1.47614 A40 1.87554 0.00014 0.00000 -0.00140 -0.00102 1.87453 A41 1.71034 0.00053 0.00000 0.01244 0.01217 1.72251 A42 2.22870 0.00047 0.00000 -0.00823 -0.00997 2.21873 A43 1.11070 -0.00142 0.00000 -0.04973 -0.04933 1.06137 A44 2.08307 0.00080 0.00000 -0.00133 -0.00030 2.08277 A45 2.13250 -0.00195 0.00000 0.03748 0.03715 2.16965 A46 1.89483 -0.00027 0.00000 -0.00043 -0.00041 1.89442 A47 2.35364 0.00050 0.00000 0.00167 0.00151 2.35515 A48 2.03432 -0.00023 0.00000 -0.00191 -0.00205 2.03227 A49 1.89440 -0.00065 0.00000 -0.00114 -0.00051 1.89390 A50 2.35558 0.00058 0.00000 0.00155 0.00123 2.35682 A51 2.03272 0.00008 0.00000 -0.00028 -0.00060 2.03212 A52 1.56977 0.00115 0.00000 -0.05099 -0.05070 1.51907 A53 1.87486 -0.00002 0.00000 0.00371 0.00360 1.87847 D1 0.04811 0.00026 0.00000 0.01172 0.01150 0.05961 D2 3.06100 0.00008 0.00000 -0.01994 -0.02015 3.04085 D3 -2.95162 -0.00004 0.00000 0.02005 0.01994 -2.93168 D4 0.06128 -0.00023 0.00000 -0.01162 -0.01171 0.04956 D5 0.52843 -0.00296 0.00000 0.01267 0.01280 0.54124 D6 -1.20601 -0.00168 0.00000 -0.05196 -0.05212 -1.25813 D7 -3.02233 0.00144 0.00000 0.02848 0.02884 -2.99350 D8 -2.75729 -0.00294 0.00000 0.00311 0.00306 -2.75422 D9 1.79146 -0.00166 0.00000 -0.06152 -0.06186 1.72960 D10 -0.02487 0.00147 0.00000 0.01892 0.01909 -0.00577 D11 -0.48822 0.00287 0.00000 -0.01737 -0.01746 -0.50569 D12 1.16513 0.00096 0.00000 0.00674 0.00627 1.17140 D13 3.01161 -0.00124 0.00000 -0.03991 -0.04010 2.97151 D14 2.78401 0.00326 0.00000 0.01541 0.01546 2.79948 D15 -1.84581 0.00134 0.00000 0.03952 0.03919 -1.80662 D16 0.00066 -0.00086 0.00000 -0.00714 -0.00718 -0.00651 D17 0.32860 -0.00288 0.00000 -0.00469 -0.00461 0.32399 D18 2.46680 -0.00237 0.00000 0.01003 0.01014 2.47694 D19 -1.79527 -0.00244 0.00000 0.00617 0.00627 -1.78900 D20 -1.37877 -0.00027 0.00000 0.02729 0.02750 -1.35127 D21 0.75943 0.00024 0.00000 0.04201 0.04225 0.80168 D22 2.78054 0.00017 0.00000 0.03815 0.03837 2.81892 D23 3.12724 0.00117 0.00000 0.01697 0.01692 -3.13903 D24 -1.01774 0.00168 0.00000 0.03169 0.03167 -0.98607 D25 1.00337 0.00161 0.00000 0.02783 0.02779 1.03116 D26 -0.94845 -0.00094 0.00000 -0.02613 -0.02680 -0.97525 D27 -2.95393 -0.00022 0.00000 -0.00930 -0.00930 -2.96324 D28 1.26571 -0.00065 0.00000 -0.02397 -0.02269 1.24302 D29 1.18098 -0.00017 0.00000 -0.02011 -0.02147 1.15952 D30 -0.82450 0.00055 0.00000 -0.00328 -0.00397 -0.82847 D31 -2.88805 0.00011 0.00000 -0.01795 -0.01735 -2.90540 D32 -3.07836 -0.00065 0.00000 -0.01010 -0.01138 -3.08974 D33 1.19934 0.00007 0.00000 0.00673 0.00612 1.20546 D34 -0.86420 -0.00037 0.00000 -0.00794 -0.00727 -0.87147 D35 0.21408 0.00029 0.00000 0.02847 0.02824 0.24232 D36 -1.84761 0.00016 0.00000 0.04446 0.04443 -1.80318 D37 2.39798 0.00022 0.00000 0.04255 0.04249 2.44047 D38 -1.91653 -0.00056 0.00000 0.01361 0.01315 -1.90337 D39 2.30497 -0.00069 0.00000 0.02961 0.02935 2.33432 D40 0.26737 -0.00063 0.00000 0.02769 0.02741 0.29478 D41 2.32056 -0.00005 0.00000 0.02177 0.02154 2.34211 D42 0.25888 -0.00018 0.00000 0.03777 0.03773 0.29661 D43 -1.77872 -0.00012 0.00000 0.03586 0.03579 -1.74293 D44 -0.68275 -0.00133 0.00000 0.00417 0.00444 -0.67832 D45 1.49661 0.00009 0.00000 0.01055 0.01037 1.50698 D46 -2.71265 -0.00087 0.00000 0.00269 0.00265 -2.71000 D47 -0.64742 0.00307 0.00000 -0.03391 -0.03401 -0.68142 D48 1.04114 0.00057 0.00000 -0.03236 -0.03284 1.00830 D49 2.88154 -0.00127 0.00000 -0.04933 -0.04901 2.83253 D50 1.44065 0.00284 0.00000 -0.05148 -0.05159 1.38906 D51 3.12921 0.00034 0.00000 -0.04993 -0.05042 3.07879 D52 -1.31357 -0.00149 0.00000 -0.06690 -0.06659 -1.38017 D53 -2.83069 0.00319 0.00000 -0.04575 -0.04584 -2.87653 D54 -1.14213 0.00069 0.00000 -0.04420 -0.04467 -1.18680 D55 0.69827 -0.00115 0.00000 -0.06116 -0.06084 0.63742 D56 1.08534 0.00004 0.00000 0.01476 0.01370 1.09904 D57 3.08106 -0.00047 0.00000 -0.02370 -0.02337 3.05768 D58 -1.12250 -0.00038 0.00000 -0.01061 -0.01149 -1.13398 D59 -1.01228 -0.00020 0.00000 0.01688 0.01647 -0.99581 D60 0.98344 -0.00071 0.00000 -0.02158 -0.02061 0.96284 D61 3.06307 -0.00063 0.00000 -0.00850 -0.00872 3.05436 D62 -3.06554 0.00009 0.00000 0.00345 0.00394 -3.06160 D63 -1.06982 -0.00042 0.00000 -0.03501 -0.03314 -1.10295 D64 1.00982 -0.00033 0.00000 -0.02193 -0.02125 0.98857 D65 -0.06668 -0.00008 0.00000 0.00723 0.00743 -0.05925 D66 1.97253 -0.00255 0.00000 -0.05912 -0.05936 1.91318 D67 -1.63713 0.00086 0.00000 -0.08411 -0.08380 -1.72093 D68 -2.01611 0.00254 0.00000 0.07541 0.07584 -1.94027 D69 0.02310 0.00007 0.00000 0.00905 0.00905 0.03215 D70 -1.10777 0.00141 0.00000 0.05770 0.05738 -1.05038 D71 2.69662 0.00348 0.00000 -0.01593 -0.01539 2.68123 D72 1.60616 -0.00110 0.00000 0.09945 0.09972 1.70588 D73 -2.63781 -0.00357 0.00000 0.03310 0.03294 -2.60488 D74 2.51451 -0.00224 0.00000 0.08174 0.08126 2.59577 D75 0.03571 -0.00016 0.00000 0.00811 0.00849 0.04420 D76 -2.12583 0.00137 0.00000 0.04580 0.04561 -2.08021 D77 0.97995 0.00135 0.00000 0.05085 0.05065 1.03061 D78 -0.10033 -0.00005 0.00000 -0.01247 -0.01240 -0.11273 D79 3.00545 -0.00007 0.00000 -0.00743 -0.00736 2.99809 D80 2.59920 0.00345 0.00000 -0.03381 -0.03367 2.56553 D81 -0.57820 0.00343 0.00000 -0.02876 -0.02863 -0.60683 D82 2.02799 -0.00076 0.00000 -0.00161 -0.00109 2.02690 D83 -1.08094 -0.00104 0.00000 0.02590 0.02630 -1.05464 D84 0.06131 -0.00006 0.00000 -0.00279 -0.00287 0.05844 D85 -3.04763 -0.00034 0.00000 0.02472 0.02453 -3.02310 D86 1.63895 0.00005 0.00000 -0.00316 -0.00338 1.63557 D87 -1.46998 -0.00023 0.00000 0.02435 0.02401 -1.44597 D88 -2.65830 -0.00305 0.00000 0.02192 0.02237 -2.63593 D89 0.51595 -0.00334 0.00000 0.04943 0.04977 0.56572 D90 -1.26569 0.00004 0.00000 -0.02311 -0.02325 -1.28894 D91 -3.10838 0.00015 0.00000 -0.01526 -0.01558 -3.12396 D92 1.26295 -0.00072 0.00000 0.02216 0.02273 1.28568 D93 -0.12345 0.00002 0.00000 -0.00549 -0.00536 -0.12881 D94 2.99226 0.00027 0.00000 -0.02722 -0.02695 2.96532 D95 0.13755 -0.00004 0.00000 0.01103 0.01101 0.14856 D96 -2.97574 -0.00004 0.00000 0.00700 0.00699 -2.96875 Item Value Threshold Converged? Maximum Force 0.009538 0.000450 NO RMS Force 0.001703 0.000300 NO Maximum Displacement 0.157616 0.001800 NO RMS Displacement 0.043155 0.001200 NO Predicted change in Energy= 1.302879D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126472 -1.545425 1.310420 2 6 0 0.147669 -0.122195 1.371529 3 6 0 1.353317 0.526028 1.286202 4 6 0 2.622711 -0.102384 1.754701 5 6 0 2.530162 -1.615414 1.895653 6 6 0 1.327583 -2.209017 1.239924 7 6 0 1.608582 -1.498467 -0.942599 8 6 0 1.690921 -0.114439 -0.932861 9 6 0 3.102356 0.251655 -1.260193 10 6 0 2.978792 -2.021710 -1.231773 11 1 0 -0.831956 -2.067623 1.177472 12 1 0 -0.801266 0.431911 1.331912 13 1 0 1.382394 1.622158 1.169490 14 1 0 3.456618 0.171055 1.051676 15 1 0 2.883040 0.346975 2.751517 16 1 0 1.370625 -3.294330 1.051966 17 1 0 2.433755 -1.862133 2.991926 18 1 0 3.471774 -2.106786 1.532217 19 1 0 0.889239 0.595595 -1.151104 20 1 0 0.733101 -2.097010 -1.209122 21 8 0 3.819949 -0.930710 -1.535848 22 8 0 3.498423 -3.124285 -1.233021 23 8 0 3.738874 1.291057 -1.284446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424698 0.000000 3 C 2.407624 1.371518 0.000000 4 C 2.917355 2.504605 1.491896 0.000000 5 C 2.474898 2.860189 2.518366 1.522397 0.000000 6 C 1.374042 2.400904 2.735558 2.525917 1.492830 7 C 2.697211 3.063262 3.021803 3.202020 2.986413 8 C 3.086670 2.773428 2.334184 2.844533 3.310248 9 C 4.323590 3.974405 3.101378 3.073270 3.711161 10 C 3.850366 4.289591 3.933616 3.567861 3.185458 11 H 1.099523 2.186781 3.393268 4.016227 3.467580 12 H 2.184266 1.099583 2.157122 3.491108 3.950665 13 H 3.410393 2.146657 1.102709 2.203384 3.510919 14 H 3.755412 3.337281 2.145899 1.124461 2.182221 15 H 3.640962 3.099475 2.125856 1.123983 2.169791 16 H 2.161801 3.414701 3.827572 3.500011 2.207962 17 H 2.872511 3.298372 3.127324 2.159432 1.127820 18 H 3.399318 3.874802 3.388229 2.188158 1.122571 19 H 3.350355 2.725587 2.482069 3.454823 4.106570 20 H 2.649592 3.301875 3.673096 4.041460 3.619529 21 O 4.703285 4.753123 4.021234 3.598224 3.729286 22 O 4.509095 5.198439 4.926738 4.338807 3.605943 23 O 5.275263 4.684894 3.589482 3.524757 4.474549 6 7 8 9 10 6 C 0.000000 7 C 2.312411 0.000000 8 C 3.039781 1.386509 0.000000 9 C 3.931324 2.322747 1.494429 0.000000 10 C 2.978399 1.494952 2.320698 2.276897 0.000000 11 H 2.165064 3.282509 3.825356 5.176879 4.508700 12 H 3.393371 3.834987 3.411553 4.689325 5.184745 13 H 3.832215 3.774968 2.744238 3.277181 4.646754 14 H 3.198901 3.190560 2.671625 2.340244 3.201668 15 H 3.352232 4.321619 3.899833 4.018832 4.635346 16 H 1.102309 2.694446 3.762159 4.573727 3.069402 17 H 2.100823 4.036539 4.360067 4.795377 4.261709 18 H 2.166435 3.156937 3.635587 3.673726 2.808898 19 H 3.711470 2.223966 1.092919 2.242338 3.350078 20 H 2.522653 1.093505 2.219082 3.336495 2.247067 21 O 3.943459 2.358906 2.358527 1.410288 1.410775 22 O 3.415511 2.509807 3.523681 3.399202 1.218889 23 O 4.943409 3.526535 2.508613 1.219058 3.399253 11 12 13 14 15 11 H 0.000000 12 H 2.504489 0.000000 13 H 4.303243 2.492276 0.000000 14 H 4.839356 4.275062 2.534164 0.000000 15 H 4.702031 3.949254 2.526033 1.802609 0.000000 16 H 2.524267 4.322078 4.917907 4.044782 4.293597 17 H 3.741568 4.299261 4.070247 2.990764 2.267115 18 H 4.318503 4.974332 4.289768 2.328027 2.802542 19 H 3.934147 3.008317 2.584993 3.409385 4.389477 20 H 2.854138 3.899561 4.462240 4.203911 5.126593 21 O 5.504080 5.606819 4.447209 2.835697 4.570753 22 O 5.067464 6.141070 5.725239 4.010094 5.320234 23 O 6.183386 5.310022 3.418249 2.606059 4.232345 16 17 18 19 20 16 H 0.000000 17 H 2.635314 0.000000 18 H 2.460839 1.807786 0.000000 19 H 4.496306 5.058720 4.601365 0.000000 20 H 2.636765 4.538303 3.874966 2.697752 0.000000 21 O 4.275824 4.825953 3.304149 3.326664 3.315966 22 O 3.126916 4.536157 2.946617 4.544454 2.950062 23 O 5.665087 5.471133 4.421569 2.936301 4.529828 21 22 23 21 O 0.000000 22 O 2.237600 0.000000 23 O 2.237415 4.422184 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.318753 0.695493 -0.741725 2 6 0 2.343602 -0.728962 -0.733064 3 6 0 1.488518 -1.400743 0.102761 4 6 0 1.018209 -0.812234 1.390481 5 6 0 1.193489 0.698320 1.462564 6 6 0 1.484881 1.334504 0.143890 7 6 0 -0.355732 0.674401 -1.090474 8 6 0 -0.409502 -0.710879 -1.067717 9 6 0 -1.580736 -1.098922 -0.224538 10 6 0 -1.466396 1.175102 -0.224099 11 1 0 2.846436 1.241578 -1.536894 12 1 0 2.930037 -1.261180 -1.495901 13 1 0 1.375262 -2.493881 0.012265 14 1 0 -0.060164 -1.085502 1.554343 15 1 0 1.601028 -1.292615 2.222883 16 1 0 1.320199 2.423105 0.089918 17 1 0 2.088230 0.918792 2.112800 18 1 0 0.306160 1.178364 1.954878 19 1 0 -0.055339 -1.397531 -1.840730 20 1 0 0.017023 1.298425 -1.907420 21 8 0 -2.251643 0.074318 0.178329 22 8 0 -1.800632 2.265829 0.205192 23 8 0 -2.020148 -2.150902 0.207152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2189882 0.8176587 0.6388635 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.2087874221 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.006017 -0.003273 -0.011556 Ang= -1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.513500365748E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9989 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 0.008040840 -0.002188692 -0.003481501 2 6 0.006528966 0.002312816 -0.004007700 3 6 -0.005438146 0.002155924 0.019775098 4 6 -0.003238804 -0.001437467 -0.006608965 5 6 -0.001994401 0.000666270 -0.003729360 6 6 -0.007051798 -0.002310628 0.019623784 7 6 0.003097574 0.011516278 -0.020440513 8 6 -0.001994676 -0.010358852 -0.023198221 9 6 -0.000083053 -0.001632043 0.009656031 10 6 -0.000132240 0.001002539 0.005501335 11 1 0.000428796 0.000605050 -0.001138755 12 1 -0.000029124 -0.000390838 -0.001191905 13 1 0.001260686 -0.000807875 -0.002654166 14 1 0.001046626 0.000000774 0.002215731 15 1 -0.000189102 0.000197129 0.000386169 16 1 0.000540565 0.001473186 -0.002663854 17 1 0.001397276 -0.001223411 -0.000140606 18 1 -0.001199774 0.001235145 -0.001463760 19 1 -0.000202182 0.000643891 0.007568269 20 1 -0.000201570 -0.001522794 0.009094439 21 8 0.000888180 -0.000336522 0.003616395 22 8 -0.000715712 0.000032822 -0.002599376 23 8 -0.000758925 0.000367298 -0.004118569 ------------------------------------------------------------------- Cartesian Forces: Max 0.023198221 RMS 0.006186797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007702081 RMS 0.001707530 Search for a saddle point. Step number 11 out of a maximum of 138 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 --- -0.00187 0.00600 0.00807 0.01110 0.01308 Eigenvalues --- 0.01601 0.01779 0.01951 0.02028 0.02218 Eigenvalues --- 0.02943 0.03314 0.03602 0.03722 0.03940 Eigenvalues --- 0.04095 0.04348 0.04852 0.05250 0.05778 Eigenvalues --- 0.06302 0.06838 0.07122 0.07253 0.07648 Eigenvalues --- 0.08408 0.08713 0.08861 0.09119 0.10330 Eigenvalues --- 0.10568 0.11660 0.12205 0.14531 0.15712 Eigenvalues --- 0.16021 0.18358 0.21236 0.24950 0.24991 Eigenvalues --- 0.27099 0.29535 0.29881 0.30325 0.31309 Eigenvalues --- 0.31365 0.31457 0.31901 0.32684 0.32699 Eigenvalues --- 0.33275 0.33573 0.33593 0.33959 0.34079 Eigenvalues --- 0.34129 0.36563 0.38769 0.41303 0.41904 Eigenvalues --- 0.42934 0.97211 0.973771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 D50 D67 D74 1 0.31622 0.25971 0.19999 0.19941 -0.19550 D53 D47 A33 D72 A28 1 0.18998 0.18555 -0.18544 -0.18433 -0.16108 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03507 0.02397 0.01148 -0.00187 2 R2 0.04657 -0.00954 0.00227 0.00600 3 R3 -0.00210 0.00176 -0.00102 0.00807 4 R4 0.04794 -0.01229 -0.00063 0.01110 5 R5 -0.00211 -0.00067 0.00347 0.01308 6 R6 0.02360 0.00197 -0.00242 0.01601 7 R7 -0.32269 0.25971 0.00025 0.01779 8 R8 0.00550 0.00053 0.00184 0.01951 9 R9 0.00511 0.00658 -0.00788 0.02028 10 R10 0.00763 0.00190 -0.00065 0.02218 11 R11 -0.00143 0.00352 0.00209 0.02943 12 R12 0.02089 0.00577 0.00109 0.03314 13 R13 -0.00239 0.00101 0.00074 0.03602 14 R14 -0.00079 0.00682 0.00097 0.03722 15 R15 -0.29767 0.31622 -0.00208 0.03940 16 R16 0.00555 0.00351 -0.00441 0.04095 17 R17 0.06765 -0.01693 0.00093 0.04348 18 R18 0.00012 0.00807 0.00326 0.04852 19 R19 0.01160 0.00080 0.00071 0.05250 20 R20 -0.00146 0.00685 -0.00073 0.05778 21 R21 0.32363 -0.05213 -0.00132 0.06302 22 R22 0.01166 0.00088 -0.00075 0.06838 23 R23 -0.00293 0.00287 -0.00251 0.07122 24 R24 0.00183 -0.00245 -0.00184 0.07253 25 R25 -0.00223 0.00369 0.00363 0.07648 26 R26 0.00182 -0.00154 0.00194 0.08408 27 A1 -0.01583 0.01746 -0.00009 0.08713 28 A2 0.02410 -0.01898 -0.00042 0.08861 29 A3 -0.00702 0.00396 -0.00213 0.09119 30 A4 -0.01509 0.00694 -0.00043 0.10330 31 A5 0.02285 -0.01456 -0.00270 0.10568 32 A6 -0.00617 0.00955 -0.00137 0.11660 33 A7 -0.02897 0.01331 -0.00044 0.12205 34 A8 0.00788 0.04068 -0.00196 0.14531 35 A9 -0.01579 0.00978 0.00029 0.15712 36 A10 0.11591 -0.07203 0.00018 0.16021 37 A11 -0.00140 -0.00056 -0.00207 0.18358 38 A12 0.01989 -0.04125 0.00073 0.21236 39 A13 -0.01625 0.02129 0.00058 0.24950 40 A14 0.00755 0.00454 -0.00017 0.24991 41 A15 -0.00002 -0.01502 -0.00138 0.27099 42 A16 0.00547 -0.00704 0.00104 0.29535 43 A17 0.00533 -0.00724 -0.00009 0.29881 44 A18 -0.00135 0.00218 0.00275 0.30325 45 A19 -0.00927 0.01599 0.00017 0.31309 46 A20 0.00459 -0.00063 -0.00114 0.31365 47 A21 0.00040 -0.00616 0.00058 0.31457 48 A22 0.00242 0.00951 -0.00079 0.31901 49 A23 -0.00017 -0.01070 0.00015 0.32684 50 A24 0.00308 -0.00850 -0.00075 0.32699 51 A25 -0.03279 0.04251 -0.00267 0.33275 52 A26 0.03260 0.03108 -0.00003 0.33573 53 A27 -0.01602 -0.00345 -0.00100 0.33593 54 A28 0.09283 -0.16108 0.00182 0.33959 55 A29 -0.00231 -0.00461 -0.00035 0.34079 56 A30 0.00897 0.03690 -0.00001 0.34129 57 A31 -0.02820 0.02381 -0.00288 0.36563 58 A32 0.01112 0.05206 -0.00539 0.38769 59 A33 0.15884 -0.18544 -0.00002 0.41303 60 A34 -0.01381 0.00338 -0.01092 0.41904 61 A35 -0.04025 0.04045 -0.00327 0.42934 62 A36 -0.02351 0.02144 -0.00025 0.97211 63 A37 0.04040 -0.04202 -0.00020 0.97377 64 A38 -0.02652 0.05292 0.000001000.00000 65 A39 0.12821 -0.11756 0.000001000.00000 66 A40 -0.00862 0.00673 0.000001000.00000 67 A41 0.01751 -0.01368 0.000001000.00000 68 A42 -0.05173 0.03071 0.000001000.00000 69 A43 -0.01089 0.05594 0.000001000.00000 70 A44 -0.01613 0.02196 0.000001000.00000 71 A45 0.11508 -0.11040 0.000001000.00000 72 A46 0.00696 -0.00670 0.000001000.00000 73 A47 0.00588 -0.00068 0.000001000.00000 74 A48 -0.01250 0.00549 0.000001000.00000 75 A49 0.00936 -0.00496 0.000001000.00000 76 A50 0.00455 0.00075 0.000001000.00000 77 A51 -0.01380 0.00428 0.000001000.00000 78 A52 -0.14737 0.05183 0.000001000.00000 79 A53 0.00688 0.00591 0.000001000.00000 80 D1 -0.02185 -0.02088 0.000001000.00000 81 D2 -0.01148 -0.00668 0.000001000.00000 82 D3 -0.03035 -0.03912 0.000001000.00000 83 D4 -0.01998 -0.02492 0.000001000.00000 84 D5 0.13935 -0.11082 0.000001000.00000 85 D6 0.01778 0.05144 0.000001000.00000 86 D7 -0.01111 -0.01064 0.000001000.00000 87 D8 0.15085 -0.09419 0.000001000.00000 88 D9 0.02928 0.06808 0.000001000.00000 89 D10 0.00039 0.00599 0.000001000.00000 90 D11 -0.15062 0.08535 0.000001000.00000 91 D12 -0.01184 0.02740 0.000001000.00000 92 D13 0.01316 0.00564 0.000001000.00000 93 D14 -0.16394 0.07316 0.000001000.00000 94 D15 -0.02515 0.01521 0.000001000.00000 95 D16 -0.00015 -0.00655 0.000001000.00000 96 D17 0.18513 -0.00556 0.000001000.00000 97 D18 0.18641 0.00371 0.000001000.00000 98 D19 0.18877 0.00050 0.000001000.00000 99 D20 0.10599 -0.00982 0.000001000.00000 100 D21 0.10726 -0.00054 0.000001000.00000 101 D22 0.10963 -0.00376 0.000001000.00000 102 D23 0.02597 0.07250 0.000001000.00000 103 D24 0.02724 0.08178 0.000001000.00000 104 D25 0.02961 0.07856 0.000001000.00000 105 D26 -0.01782 -0.00245 0.000001000.00000 106 D27 -0.01432 -0.01464 0.000001000.00000 107 D28 -0.03175 -0.00761 0.000001000.00000 108 D29 -0.03398 0.00774 0.000001000.00000 109 D30 -0.03048 -0.00445 0.000001000.00000 110 D31 -0.04791 0.00258 0.000001000.00000 111 D32 -0.00679 -0.01503 0.000001000.00000 112 D33 -0.00329 -0.02722 0.000001000.00000 113 D34 -0.02072 -0.02018 0.000001000.00000 114 D35 -0.06417 -0.11881 0.000001000.00000 115 D36 -0.06471 -0.13976 0.000001000.00000 116 D37 -0.07137 -0.12567 0.000001000.00000 117 D38 -0.06648 -0.13469 0.000001000.00000 118 D39 -0.06702 -0.15565 0.000001000.00000 119 D40 -0.07368 -0.14156 0.000001000.00000 120 D41 -0.07112 -0.12903 0.000001000.00000 121 D42 -0.07166 -0.14999 0.000001000.00000 122 D43 -0.07832 -0.13590 0.000001000.00000 123 D44 0.02640 -0.05667 0.000001000.00000 124 D45 0.01481 -0.03134 0.000001000.00000 125 D46 0.02332 -0.04249 0.000001000.00000 126 D47 -0.09196 0.18555 0.000001000.00000 127 D48 -0.00762 0.13857 0.000001000.00000 128 D49 0.05310 0.09115 0.000001000.00000 129 D50 -0.08993 0.19999 0.000001000.00000 130 D51 -0.00559 0.15302 0.000001000.00000 131 D52 0.05513 0.10559 0.000001000.00000 132 D53 -0.08502 0.18998 0.000001000.00000 133 D54 -0.00068 0.14300 0.000001000.00000 134 D55 0.06004 0.09557 0.000001000.00000 135 D56 -0.00380 -0.04756 0.000001000.00000 136 D57 -0.02380 -0.01361 0.000001000.00000 137 D58 -0.01551 -0.02499 0.000001000.00000 138 D59 0.01097 -0.07881 0.000001000.00000 139 D60 -0.00903 -0.04487 0.000001000.00000 140 D61 -0.00074 -0.05624 0.000001000.00000 141 D62 -0.01380 -0.04249 0.000001000.00000 142 D63 -0.03380 -0.00854 0.000001000.00000 143 D64 -0.02551 -0.01992 0.000001000.00000 144 D65 0.00803 0.02405 0.000001000.00000 145 D66 -0.00731 0.06781 0.000001000.00000 146 D67 -0.17250 0.19941 0.000001000.00000 147 D68 0.01357 -0.04675 0.000001000.00000 148 D69 -0.00177 -0.00299 0.000001000.00000 149 D70 0.00490 -0.05792 0.000001000.00000 150 D71 -0.16697 0.12860 0.000001000.00000 151 D72 0.17746 -0.18433 0.000001000.00000 152 D73 0.16212 -0.14057 0.000001000.00000 153 D74 0.16879 -0.19550 0.000001000.00000 154 D75 -0.00308 -0.00898 0.000001000.00000 155 D76 0.03533 -0.03006 0.000001000.00000 156 D77 0.03954 -0.02724 0.000001000.00000 157 D78 0.00431 0.01891 0.000001000.00000 158 D79 0.00852 0.02173 0.000001000.00000 159 D80 -0.15217 0.15225 0.000001000.00000 160 D81 -0.14796 0.15507 0.000001000.00000 161 D82 0.02836 -0.03412 0.000001000.00000 162 D83 0.02134 0.00761 0.000001000.00000 163 D84 -0.00157 -0.01369 0.000001000.00000 164 D85 -0.00859 0.02804 0.000001000.00000 165 D86 0.02063 -0.01633 0.000001000.00000 166 D87 0.01361 0.02540 0.000001000.00000 167 D88 0.16052 -0.13654 0.000001000.00000 168 D89 0.15350 -0.09481 0.000001000.00000 169 D90 -0.00739 0.05328 0.000001000.00000 170 D91 0.01198 0.03781 0.000001000.00000 171 D92 0.08111 -0.06131 0.000001000.00000 172 D93 0.00345 0.02515 0.000001000.00000 173 D94 0.00957 -0.00798 0.000001000.00000 174 D95 -0.00372 -0.02711 0.000001000.00000 175 D96 -0.00732 -0.02930 0.000001000.00000 RFO step: Lambda0=1.057886582D-02 Lambda=-5.90582511D-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)= 0.05206941 RMS(Int)= 0.00169625 Iteration 2 RMS(Cart)= 0.00201056 RMS(Int)= 0.00067132 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00067132 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69229 0.00084 0.00000 -0.00368 -0.00449 2.68780 R2 2.59656 -0.00766 0.00000 -0.01357 -0.01424 2.58233 R3 2.07780 -0.00052 0.00000 -0.00202 -0.00202 2.07578 R4 2.59179 -0.00686 0.00000 -0.00646 -0.00657 2.58522 R5 2.07791 -0.00013 0.00000 0.00014 0.00014 2.07805 R6 2.81927 -0.00340 0.00000 -0.00829 -0.00755 2.81172 R7 4.41097 0.00715 0.00000 -0.06770 -0.06697 4.34400 R8 2.08382 -0.00049 0.00000 -0.00123 -0.00123 2.08259 R9 2.87691 -0.00102 0.00000 -0.00448 -0.00419 2.87273 R10 2.12492 -0.00014 0.00000 -0.00144 -0.00124 2.12368 R11 2.12402 0.00038 0.00000 -0.00019 -0.00019 2.12383 R12 2.82104 -0.00416 0.00000 -0.01326 -0.01289 2.80815 R13 2.13127 0.00001 0.00000 0.00021 0.00021 2.13148 R14 2.12135 -0.00107 0.00000 -0.00597 -0.00597 2.11538 R15 4.36982 0.00667 0.00000 -0.10812 -0.10795 4.26187 R16 2.08306 -0.00098 0.00000 -0.00406 -0.00406 2.07900 R17 2.62012 -0.00770 0.00000 -0.00744 -0.00633 2.61379 R18 2.82505 -0.00144 0.00000 -0.00494 -0.00473 2.82032 R19 2.06643 -0.00122 0.00000 -0.00319 -0.00319 2.06323 R20 2.82406 -0.00166 0.00000 -0.00695 -0.00679 2.81727 R21 5.04864 0.00134 0.00000 0.13179 0.13075 5.17939 R22 2.06532 -0.00094 0.00000 -0.00246 -0.00246 2.06285 R23 2.66506 -0.00090 0.00000 -0.00199 -0.00249 2.66257 R24 2.30368 0.00000 0.00000 0.00128 0.00128 2.30496 R25 2.66598 -0.00154 0.00000 -0.00368 -0.00417 2.66181 R26 2.30337 -0.00033 0.00000 0.00053 0.00053 2.30390 A1 2.06195 0.00098 0.00000 -0.00710 -0.00811 2.05384 A2 2.08587 -0.00070 0.00000 0.00454 0.00494 2.09081 A3 2.12516 -0.00029 0.00000 -0.00038 -0.00001 2.12514 A4 2.07437 0.00034 0.00000 0.00046 0.00009 2.07446 A5 2.08176 -0.00038 0.00000 0.00132 0.00145 2.08321 A6 2.11556 0.00005 0.00000 -0.00362 -0.00344 2.11212 A7 2.12862 -0.00010 0.00000 -0.00460 -0.00406 2.12456 A8 1.62743 -0.00157 0.00000 -0.04846 -0.04814 1.57929 A9 2.09391 0.00084 0.00000 0.00241 0.00185 2.09575 A10 1.63073 -0.00053 0.00000 0.04328 0.04286 1.67359 A11 2.01474 0.00015 0.00000 0.00388 0.00387 2.01861 A12 1.73992 -0.00064 0.00000 0.00180 0.00164 1.74156 A13 1.97793 0.00037 0.00000 -0.01219 -0.01362 1.96431 A14 1.90947 0.00032 0.00000 0.01292 0.01375 1.92322 A15 1.88302 -0.00036 0.00000 0.00315 0.00339 1.88640 A16 1.92266 -0.00005 0.00000 0.01195 0.01206 1.93471 A17 1.90636 -0.00014 0.00000 -0.00451 -0.00376 1.90260 A18 1.86031 -0.00018 0.00000 -0.01169 -0.01216 1.84815 A19 1.98613 0.00003 0.00000 -0.00305 -0.00514 1.98099 A20 1.88873 0.00021 0.00000 -0.00885 -0.00810 1.88063 A21 1.93271 -0.00009 0.00000 0.00940 0.00964 1.94235 A22 1.84535 0.00003 0.00000 -0.01439 -0.01443 1.83092 A23 1.93847 -0.00018 0.00000 0.00896 0.01010 1.94857 A24 1.86570 0.00001 0.00000 0.00681 0.00660 1.87230 A25 2.08244 0.00047 0.00000 -0.02157 -0.02128 2.06116 A26 1.57704 -0.00154 0.00000 -0.03592 -0.03564 1.54141 A27 2.11576 0.00047 0.00000 0.00947 0.00773 2.12348 A28 1.76655 -0.00060 0.00000 0.09564 0.09577 1.86232 A29 2.02078 0.00020 0.00000 0.01038 0.01184 2.03262 A30 1.70809 -0.00081 0.00000 -0.05344 -0.05362 1.65447 A31 1.88317 0.00046 0.00000 -0.01660 -0.01761 1.86555 A32 1.75829 -0.00208 0.00000 -0.05526 -0.05550 1.70279 A33 1.53535 -0.00165 0.00000 0.10424 0.10489 1.64024 A34 1.87162 0.00095 0.00000 0.00036 -0.00040 1.87122 A35 2.20886 0.00039 0.00000 -0.01372 -0.01468 2.19418 A36 2.08873 0.00026 0.00000 -0.00965 -0.00908 2.07965 A37 1.84625 -0.00030 0.00000 0.02359 0.02334 1.86959 A38 1.85211 -0.00231 0.00000 -0.07143 -0.07160 1.78051 A39 1.47614 -0.00076 0.00000 0.06972 0.06994 1.54608 A40 1.87453 0.00051 0.00000 -0.00192 -0.00199 1.87254 A41 1.72251 0.00006 0.00000 0.00404 0.00323 1.72574 A42 2.21873 0.00035 0.00000 -0.01191 -0.01396 2.20477 A43 1.06137 -0.00119 0.00000 -0.05906 -0.05859 1.00278 A44 2.08277 0.00075 0.00000 -0.00211 -0.00054 2.08222 A45 2.16965 -0.00160 0.00000 0.05581 0.05532 2.22498 A46 1.89442 0.00025 0.00000 0.00377 0.00393 1.89835 A47 2.35515 0.00032 0.00000 0.00247 0.00184 2.35699 A48 2.03227 -0.00053 0.00000 -0.00380 -0.00443 2.02783 A49 1.89390 0.00008 0.00000 0.00201 0.00259 1.89649 A50 2.35682 0.00007 0.00000 -0.00020 -0.00052 2.35630 A51 2.03212 -0.00015 0.00000 -0.00204 -0.00236 2.02976 A52 1.51907 0.00088 0.00000 -0.04168 -0.04174 1.47733 A53 1.87847 -0.00175 0.00000 -0.00692 -0.00703 1.87144 D1 0.05961 0.00013 0.00000 0.01254 0.01232 0.07194 D2 3.04085 0.00017 0.00000 -0.00049 -0.00067 3.04018 D3 -2.93168 0.00019 0.00000 0.03410 0.03400 -2.89768 D4 0.04956 0.00022 0.00000 0.02107 0.02100 0.07057 D5 0.54124 -0.00211 0.00000 0.04236 0.04225 0.58349 D6 -1.25813 -0.00059 0.00000 -0.04439 -0.04464 -1.30276 D7 -2.99350 0.00127 0.00000 0.03946 0.03975 -2.95375 D8 -2.75422 -0.00220 0.00000 0.02072 0.02055 -2.73367 D9 1.72960 -0.00068 0.00000 -0.06603 -0.06633 1.66327 D10 -0.00577 0.00117 0.00000 0.01782 0.01805 0.01228 D11 -0.50569 0.00243 0.00000 -0.02197 -0.02198 -0.52767 D12 1.17140 0.00080 0.00000 -0.00195 -0.00203 1.16937 D13 2.97151 -0.00073 0.00000 -0.02872 -0.02866 2.94285 D14 2.79948 0.00243 0.00000 -0.00916 -0.00923 2.79024 D15 -1.80662 0.00080 0.00000 0.01086 0.01071 -1.79591 D16 -0.00651 -0.00073 0.00000 -0.01591 -0.01591 -0.02242 D17 0.32399 -0.00229 0.00000 -0.02819 -0.02782 0.29617 D18 2.47694 -0.00185 0.00000 -0.01161 -0.01157 2.46537 D19 -1.78900 -0.00209 0.00000 -0.01694 -0.01685 -1.80586 D20 -1.35127 -0.00008 0.00000 0.00241 0.00276 -1.34851 D21 0.80168 0.00035 0.00000 0.01899 0.01901 0.82069 D22 2.81892 0.00011 0.00000 0.01366 0.01373 2.83265 D23 -3.13903 0.00087 0.00000 -0.02190 -0.02170 3.12246 D24 -0.98607 0.00131 0.00000 -0.00532 -0.00545 -0.99153 D25 1.03116 0.00106 0.00000 -0.01065 -0.01074 1.02043 D26 -0.97525 -0.00012 0.00000 -0.01053 -0.01153 -0.98678 D27 -2.96324 0.00045 0.00000 0.01245 0.01209 -2.95114 D28 1.24302 0.00000 0.00000 -0.00102 0.00007 1.24309 D29 1.15952 -0.00044 0.00000 -0.01580 -0.01740 1.14212 D30 -0.82847 0.00013 0.00000 0.00718 0.00622 -0.82225 D31 -2.90540 -0.00033 0.00000 -0.00629 -0.00580 -2.91120 D32 -3.08974 -0.00050 0.00000 -0.00199 -0.00309 -3.09283 D33 1.20546 0.00007 0.00000 0.02099 0.02054 1.22600 D34 -0.87147 -0.00039 0.00000 0.00752 0.00852 -0.86295 D35 0.24232 0.00000 0.00000 0.07914 0.07856 0.32087 D36 -1.80318 -0.00019 0.00000 0.10477 0.10465 -1.69853 D37 2.44047 -0.00028 0.00000 0.09651 0.09610 2.53657 D38 -1.90337 -0.00064 0.00000 0.06205 0.06140 -1.84197 D39 2.33432 -0.00084 0.00000 0.08768 0.08749 2.42181 D40 0.29478 -0.00093 0.00000 0.07942 0.07894 0.37372 D41 2.34211 -0.00031 0.00000 0.07198 0.07145 2.41355 D42 0.29661 -0.00051 0.00000 0.09761 0.09754 0.39415 D43 -1.74293 -0.00060 0.00000 0.08935 0.08898 -1.65394 D44 -0.67832 -0.00136 0.00000 0.01895 0.01840 -0.65991 D45 1.50698 -0.00069 0.00000 0.02074 0.01927 1.52625 D46 -2.71000 -0.00099 0.00000 0.01502 0.01413 -2.69587 D47 -0.68142 0.00234 0.00000 -0.09254 -0.09260 -0.77402 D48 1.00830 0.00030 0.00000 -0.08423 -0.08578 0.92252 D49 2.83253 -0.00091 0.00000 -0.09009 -0.08982 2.74271 D50 1.38906 0.00264 0.00000 -0.11457 -0.11452 1.27454 D51 3.07879 0.00060 0.00000 -0.10627 -0.10771 2.97108 D52 -1.38017 -0.00061 0.00000 -0.11213 -0.11174 -1.49191 D53 -2.87653 0.00258 0.00000 -0.11016 -0.10992 -2.98645 D54 -1.18680 0.00054 0.00000 -0.10186 -0.10310 -1.28991 D55 0.63742 -0.00067 0.00000 -0.10772 -0.10714 0.53029 D56 1.09904 -0.00038 0.00000 0.02421 0.02371 1.12275 D57 3.05768 -0.00006 0.00000 -0.00455 -0.00413 3.05355 D58 -1.13398 -0.00026 0.00000 0.00254 0.00091 -1.13307 D59 -0.99581 -0.00043 0.00000 0.04306 0.04359 -0.95222 D60 0.96284 -0.00011 0.00000 0.01430 0.01575 0.97858 D61 3.05436 -0.00031 0.00000 0.02139 0.02079 3.07515 D62 -3.06160 -0.00024 0.00000 0.02291 0.02418 -3.03742 D63 -1.10295 0.00008 0.00000 -0.00585 -0.00366 -1.10661 D64 0.98857 -0.00012 0.00000 0.00123 0.00138 0.98995 D65 -0.05925 0.00034 0.00000 -0.00380 -0.00344 -0.06269 D66 1.91318 -0.00220 0.00000 -0.07497 -0.07512 1.83806 D67 -1.72093 0.00145 0.00000 -0.10897 -0.10816 -1.82909 D68 -1.94027 0.00208 0.00000 0.06590 0.06643 -1.87384 D69 0.03215 -0.00046 0.00000 -0.00527 -0.00524 0.02691 D70 -1.05038 0.00077 0.00000 0.05553 0.05527 -0.99512 D71 2.68123 0.00319 0.00000 -0.03927 -0.03829 2.64294 D72 1.70588 -0.00129 0.00000 0.11498 0.11490 1.82078 D73 -2.60488 -0.00383 0.00000 0.04380 0.04323 -2.56165 D74 2.59577 -0.00260 0.00000 0.10461 0.10373 2.69950 D75 0.04420 -0.00018 0.00000 0.00980 0.01018 0.05438 D76 -2.08021 0.00042 0.00000 0.03433 0.03451 -2.04570 D77 1.03061 0.00035 0.00000 0.02391 0.02409 1.05470 D78 -0.11273 0.00038 0.00000 -0.00678 -0.00682 -0.11955 D79 2.99809 0.00031 0.00000 -0.01720 -0.01724 2.98085 D80 2.56553 0.00350 0.00000 -0.05352 -0.05368 2.51186 D81 -0.60683 0.00343 0.00000 -0.06394 -0.06410 -0.67093 D82 2.02690 -0.00082 0.00000 0.00862 0.00923 2.03613 D83 -1.05464 -0.00153 0.00000 -0.04526 -0.04474 -1.09938 D84 0.05844 0.00037 0.00000 0.01557 0.01554 0.07398 D85 -3.02310 -0.00035 0.00000 -0.03831 -0.03843 -3.06153 D86 1.63557 -0.00021 0.00000 0.00313 0.00231 1.63788 D87 -1.44597 -0.00093 0.00000 -0.05075 -0.05166 -1.49763 D88 -2.63593 -0.00282 0.00000 0.04971 0.05028 -2.58565 D89 0.56572 -0.00353 0.00000 -0.00417 -0.00369 0.56202 D90 -1.28894 0.00029 0.00000 -0.03187 -0.03220 -1.32114 D91 -3.12396 -0.00025 0.00000 -0.02708 -0.02804 3.13119 D92 1.28568 -0.00115 0.00000 0.02829 0.03000 1.31568 D93 -0.12881 0.00004 0.00000 -0.01921 -0.01915 -0.14796 D94 2.96532 0.00064 0.00000 0.02356 0.02352 2.98884 D95 0.14856 -0.00039 0.00000 0.01584 0.01583 0.16439 D96 -2.96875 -0.00034 0.00000 0.02404 0.02402 -2.94472 Item Value Threshold Converged? Maximum Force 0.007702 0.000450 NO RMS Force 0.001708 0.000300 NO Maximum Displacement 0.256286 0.001800 NO RMS Displacement 0.051754 0.001200 NO Predicted change in Energy= 3.157777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181258 -1.548432 1.269878 2 6 0 0.198185 -0.128783 1.355414 3 6 0 1.398239 0.523203 1.275933 4 6 0 2.661365 -0.101690 1.753288 5 6 0 2.538018 -1.606985 1.925989 6 6 0 1.383330 -2.194348 1.198027 7 6 0 1.549459 -1.506752 -0.943450 8 6 0 1.627985 -0.126074 -0.917214 9 6 0 3.043869 0.242683 -1.203363 10 6 0 2.924571 -2.022360 -1.209184 11 1 0 -0.768448 -2.073740 1.100424 12 1 0 -0.751111 0.424976 1.317561 13 1 0 1.424894 1.617831 1.150960 14 1 0 3.507022 0.153257 1.058450 15 1 0 2.926558 0.359866 2.743109 16 1 0 1.449861 -3.265512 0.956087 17 1 0 2.329052 -1.812204 3.015231 18 1 0 3.495910 -2.125527 1.667837 19 1 0 0.830691 0.572027 -1.179134 20 1 0 0.688962 -2.089999 -1.277256 21 8 0 3.768273 -0.930647 -1.492725 22 8 0 3.450234 -3.122318 -1.196988 23 8 0 3.674957 1.286036 -1.233237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422325 0.000000 3 C 2.402655 1.368039 0.000000 4 C 2.911645 2.495253 1.487900 0.000000 5 C 2.447085 2.825855 2.501873 1.520182 0.000000 6 C 1.366509 2.386608 2.718708 2.514140 1.486011 7 C 2.602409 3.001585 3.011519 3.237735 3.036606 8 C 2.983202 2.684990 2.298747 2.863573 3.332426 9 C 4.185637 3.844898 2.988929 3.001115 3.670150 10 C 3.727751 4.194756 3.871097 3.540409 3.186106 11 H 1.098455 2.186838 3.386657 4.009841 3.439787 12 H 2.183100 1.099656 2.151996 3.480262 3.913747 13 H 3.403820 2.144125 1.102061 2.201910 3.498449 14 H 3.741811 3.334086 2.152004 1.123803 2.188617 15 H 3.653584 3.099756 2.124863 1.123880 2.164982 16 H 2.157819 3.400769 3.802543 3.480380 2.208056 17 H 2.780081 3.182687 3.057073 2.151463 1.127932 18 H 3.387968 3.867763 3.401410 2.190819 1.119413 19 H 3.303902 2.704650 2.520287 3.521982 4.159909 20 H 2.653102 3.319365 3.721650 4.126493 3.730026 21 O 4.569498 4.636853 3.923800 3.528317 3.695750 22 O 4.387339 5.104099 4.859613 4.295420 3.589061 23 O 5.148371 4.559689 3.472937 3.445647 4.432032 6 7 8 9 10 6 C 0.000000 7 C 2.255285 0.000000 8 C 2.968477 1.383158 0.000000 9 C 3.803049 2.315457 1.490836 0.000000 10 C 2.863507 1.492448 2.315661 2.268191 0.000000 11 H 2.157364 3.141908 3.688788 5.020658 4.356067 12 H 3.380974 3.759835 3.310283 4.559623 5.087685 13 H 3.812695 3.763653 2.712894 3.170954 4.590240 14 H 3.168721 3.255040 2.740813 2.310478 3.196049 15 H 3.360481 4.355614 3.914127 3.949954 4.614718 16 H 1.100161 2.590637 3.660199 4.417185 2.899758 17 H 2.083903 4.046260 4.335741 4.746584 4.271357 18 H 2.165283 3.315174 3.764233 3.749207 2.935017 19 H 3.689056 2.212124 1.091615 2.237679 3.334079 20 H 2.572949 1.091815 2.206444 3.315487 2.237668 21 O 3.811173 2.357273 2.357834 1.408970 1.408568 22 O 3.296865 2.507445 3.518002 3.389455 1.219170 23 O 4.824486 3.521560 2.506795 1.219733 3.392513 11 12 13 14 15 11 H 0.000000 12 H 2.508193 0.000000 13 H 4.294298 2.487098 0.000000 14 H 4.820883 4.274653 2.547310 0.000000 15 H 4.719525 3.944828 2.524362 1.793795 0.000000 16 H 2.522310 4.312151 4.887293 3.991287 4.303190 17 H 3.650944 4.168268 4.007262 3.013244 2.269130 18 H 4.302254 4.966382 4.309176 2.358884 2.767228 19 H 3.841056 2.959258 2.622236 3.513530 4.452152 20 H 2.788847 3.889985 4.492865 4.292923 5.212678 21 O 5.349104 5.491835 4.356057 2.784169 4.507349 22 O 4.916796 6.046284 5.664262 3.977388 5.284335 23 O 6.039695 5.180547 3.295036 2.561878 4.150809 16 17 18 19 20 16 H 0.000000 17 H 2.669298 0.000000 18 H 2.447952 1.809751 0.000000 19 H 4.435002 5.051964 4.741881 0.000000 20 H 2.636024 4.603533 4.068636 2.667601 0.000000 21 O 4.101623 4.813540 3.389849 3.314476 3.297375 22 O 2.942402 4.551509 3.033628 4.528852 2.949025 23 O 5.519129 5.427710 4.481859 2.933016 4.507296 21 22 23 21 O 0.000000 22 O 2.234285 0.000000 23 O 2.233770 4.414227 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.216430 0.732321 -0.752969 2 6 0 2.280009 -0.688574 -0.748087 3 6 0 1.454814 -1.383533 0.093112 4 6 0 1.009235 -0.818434 1.395405 5 6 0 1.211647 0.685955 1.477836 6 6 0 1.387853 1.333710 0.152094 7 6 0 -0.359539 0.691090 -1.120688 8 6 0 -0.381186 -0.691806 -1.104744 9 6 0 -1.505045 -1.107122 -0.217588 10 6 0 -1.447035 1.160321 -0.212625 11 1 0 2.690906 1.297118 -1.566899 12 1 0 2.861941 -1.204891 -1.525271 13 1 0 1.348443 -2.475126 -0.014814 14 1 0 -0.064323 -1.088777 1.588594 15 1 0 1.602785 -1.312967 2.211641 16 1 0 1.152826 2.406998 0.095787 17 1 0 2.180995 0.873162 2.023316 18 1 0 0.397012 1.173758 2.070713 19 1 0 -0.067810 -1.352792 -1.915001 20 1 0 -0.068788 1.314268 -1.968728 21 8 0 -2.198220 0.044405 0.205128 22 8 0 -1.780867 2.238961 0.247231 23 8 0 -1.925548 -2.172657 0.201414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2120226 0.8521848 0.6648675 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0420572229 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.005450 -0.004844 -0.006419 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.470398077104E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9990 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 -0.008031332 0.006182550 -0.002096001 2 6 -0.004866664 -0.001875613 -0.001712462 3 6 0.000275864 0.007435005 0.014621666 4 6 0.000461528 -0.000943915 -0.004012448 5 6 0.003238235 0.001557922 -0.000637311 6 6 0.000447282 -0.013257767 0.013905274 7 6 0.004075756 0.001940646 -0.019909863 8 6 0.000447289 0.001754014 -0.020223141 9 6 0.000613660 0.003714892 0.001992092 10 6 0.001839826 -0.002828165 0.004974350 11 1 -0.000917601 0.000641540 -0.000664825 12 1 -0.000484849 -0.000479357 -0.001102766 13 1 0.001318854 0.000053197 -0.002313376 14 1 0.000760479 -0.000563193 0.001273712 15 1 -0.000342698 0.000484234 0.001064872 16 1 0.000695325 -0.001001477 -0.001223233 17 1 0.002734900 -0.001730689 0.001209037 18 1 0.000394682 0.001096906 -0.002097459 19 1 -0.001247260 0.002166799 0.007618732 20 1 -0.002417345 -0.003366678 0.009583371 21 8 0.002009469 -0.000409737 0.004995413 22 8 -0.000651438 -0.001293952 -0.003029275 23 8 -0.000353964 0.000722840 -0.002216359 ------------------------------------------------------------------- Cartesian Forces: Max 0.020223141 RMS 0.005307936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011260983 RMS 0.001841160 Search for a saddle point. Step number 12 out of a maximum of 138 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 --- 0.00037 0.00601 0.00819 0.01125 0.01396 Eigenvalues --- 0.01610 0.01783 0.01853 0.01969 0.02243 Eigenvalues --- 0.02882 0.03389 0.03504 0.03798 0.03879 Eigenvalues --- 0.03994 0.04380 0.04898 0.05338 0.05864 Eigenvalues --- 0.06268 0.06880 0.07123 0.07254 0.07833 Eigenvalues --- 0.08491 0.08667 0.08829 0.09322 0.10355 Eigenvalues --- 0.10417 0.11681 0.11825 0.14377 0.15649 Eigenvalues --- 0.15982 0.18124 0.21149 0.24983 0.24996 Eigenvalues --- 0.27022 0.29397 0.29858 0.30424 0.31309 Eigenvalues --- 0.31367 0.31457 0.31871 0.32682 0.32701 Eigenvalues --- 0.33207 0.33573 0.33595 0.33935 0.34080 Eigenvalues --- 0.34126 0.36456 0.38780 0.41267 0.42659 Eigenvalues --- 0.43127 0.97211 0.973791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 D50 D53 R7 D47 1 0.24531 0.22361 0.21122 0.20321 0.19393 D51 D42 D36 D74 D54 1 0.19124 -0.18252 -0.18213 -0.18118 0.17884 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03737 0.01138 0.01070 0.00037 2 R2 0.04995 -0.05247 0.00174 0.00601 3 R3 -0.00212 -0.00185 0.00025 0.00819 4 R4 0.05132 -0.04138 0.00428 0.01125 5 R5 -0.00229 -0.00200 -0.00009 0.01396 6 R6 0.02808 -0.01416 -0.00238 0.01610 7 R7 -0.33312 0.20321 0.00123 0.01783 8 R8 0.00597 -0.00200 -0.00839 0.01853 9 R9 0.00659 -0.00103 0.00153 0.01969 10 R10 0.00899 -0.00067 -0.00069 0.02243 11 R11 -0.00155 0.00012 -0.00149 0.02882 12 R12 0.02312 -0.01724 -0.00017 0.03389 13 R13 -0.00267 -0.00297 0.00156 0.03504 14 R14 -0.00037 0.00298 -0.00208 0.03798 15 R15 -0.30596 0.24531 -0.00104 0.03879 16 R16 0.00626 -0.00365 -0.00313 0.03994 17 R17 0.07153 -0.04003 0.00063 0.04380 18 R18 0.00148 -0.00237 -0.00242 0.04898 19 R19 0.01238 -0.00439 0.00057 0.05338 20 R20 -0.00017 -0.00139 -0.00094 0.05864 21 R21 0.28881 0.00551 -0.00076 0.06268 22 R22 0.01240 -0.00231 -0.00030 0.06880 23 R23 -0.00319 -0.00455 0.00110 0.07123 24 R24 0.00164 -0.00242 -0.00167 0.07254 25 R25 -0.00230 -0.00324 0.00193 0.07833 26 R26 0.00169 -0.00239 0.00154 0.08491 27 A1 -0.01666 0.02313 0.00022 0.08667 28 A2 0.02594 -0.01364 -0.00208 0.08829 29 A3 -0.00704 -0.00741 -0.00011 0.09322 30 A4 -0.01626 0.00582 0.00124 0.10355 31 A5 0.02429 -0.00898 -0.00062 0.10417 32 A6 -0.00556 0.00464 -0.00189 0.11681 33 A7 -0.02908 0.00928 0.00019 0.11825 34 A8 0.01632 0.01760 -0.00105 0.14377 35 A9 -0.01519 0.00626 0.00066 0.15649 36 A10 0.11091 -0.04457 0.00040 0.15982 37 A11 -0.00318 0.00266 -0.00171 0.18124 38 A12 0.02200 -0.03147 -0.00159 0.21149 39 A13 -0.01588 0.02177 0.00049 0.24983 40 A14 0.00798 -0.00756 0.00005 0.24996 41 A15 0.00001 -0.01206 0.00028 0.27022 42 A16 0.00336 -0.01376 -0.00068 0.29397 43 A17 0.00612 0.00133 -0.00023 0.29858 44 A18 -0.00073 0.00965 0.00056 0.30424 45 A19 -0.00923 0.02043 0.00061 0.31309 46 A20 0.00675 0.01048 0.00016 0.31367 47 A21 -0.00168 -0.01159 0.00088 0.31457 48 A22 0.00341 0.01000 0.00096 0.31871 49 A23 -0.00059 -0.02171 0.00017 0.32682 50 A24 0.00273 -0.00634 0.00065 0.32701 51 A25 -0.03459 0.04827 0.00188 0.33207 52 A26 0.04063 0.02059 -0.00009 0.33573 53 A27 -0.01512 -0.01653 0.00039 0.33595 54 A28 0.08325 -0.12982 -0.00158 0.33935 55 A29 -0.00441 -0.00561 0.00030 0.34080 56 A30 0.01632 0.03695 0.00029 0.34126 57 A31 -0.02443 0.00590 0.00050 0.36456 58 A32 0.01945 0.06150 -0.00537 0.38780 59 A33 0.15037 -0.14724 -0.00056 0.41267 60 A34 -0.01495 0.00546 0.01158 0.42659 61 A35 -0.04588 0.03446 0.01212 0.43127 62 A36 -0.02546 0.01441 0.00029 0.97211 63 A37 0.03698 -0.02024 0.00108 0.97379 64 A38 -0.01578 0.03680 0.000001000.00000 65 A39 0.12629 -0.10278 0.000001000.00000 66 A40 -0.00861 0.00410 0.000001000.00000 67 A41 0.01395 0.01861 0.000001000.00000 68 A42 -0.06003 0.02100 0.000001000.00000 69 A43 -0.00007 0.04053 0.000001000.00000 70 A44 -0.01479 0.02666 0.000001000.00000 71 A45 0.11270 -0.10752 0.000001000.00000 72 A46 0.00706 -0.00189 0.000001000.00000 73 A47 0.00454 -0.00011 0.000001000.00000 74 A48 -0.01158 0.00217 0.000001000.00000 75 A49 0.01011 -0.00087 0.000001000.00000 76 A50 0.00320 0.00021 0.000001000.00000 77 A51 -0.01312 -0.00126 0.000001000.00000 78 A52 -0.14223 0.02989 0.000001000.00000 79 A53 0.00811 -0.00672 0.000001000.00000 80 D1 -0.02413 -0.03381 0.000001000.00000 81 D2 -0.00891 -0.02380 0.000001000.00000 82 D3 -0.03759 -0.04633 0.000001000.00000 83 D4 -0.02237 -0.03632 0.000001000.00000 84 D5 0.13770 -0.09091 0.000001000.00000 85 D6 0.02511 0.03913 0.000001000.00000 86 D7 -0.01881 -0.01665 0.000001000.00000 87 D8 0.15486 -0.07870 0.000001000.00000 88 D9 0.04227 0.05135 0.000001000.00000 89 D10 -0.00165 -0.00443 0.000001000.00000 90 D11 -0.15262 0.07173 0.000001000.00000 91 D12 -0.01421 0.03098 0.000001000.00000 92 D13 0.01910 0.00562 0.000001000.00000 93 D14 -0.17114 0.06295 0.000001000.00000 94 D15 -0.03273 0.02220 0.000001000.00000 95 D16 0.00058 -0.00316 0.000001000.00000 96 D17 0.19091 0.03039 0.000001000.00000 97 D18 0.18974 0.02259 0.000001000.00000 98 D19 0.19314 0.02329 0.000001000.00000 99 D20 0.10630 0.03612 0.000001000.00000 100 D21 0.10513 0.02832 0.000001000.00000 101 D22 0.10854 0.02902 0.000001000.00000 102 D23 0.02443 0.09432 0.000001000.00000 103 D24 0.02326 0.08653 0.000001000.00000 104 D25 0.02667 0.08723 0.000001000.00000 105 D26 -0.01874 0.01111 0.000001000.00000 106 D27 -0.01581 -0.00170 0.000001000.00000 107 D28 -0.02832 -0.00876 0.000001000.00000 108 D29 -0.03773 0.01938 0.000001000.00000 109 D30 -0.03480 0.00656 0.000001000.00000 110 D31 -0.04731 -0.00049 0.000001000.00000 111 D32 -0.00905 0.00463 0.000001000.00000 112 D33 -0.00612 -0.00818 0.000001000.00000 113 D34 -0.01863 -0.01523 0.000001000.00000 114 D35 -0.07288 -0.15165 0.000001000.00000 115 D36 -0.07616 -0.18213 0.000001000.00000 116 D37 -0.08260 -0.17427 0.000001000.00000 117 D38 -0.07415 -0.14741 0.000001000.00000 118 D39 -0.07743 -0.17789 0.000001000.00000 119 D40 -0.08387 -0.17003 0.000001000.00000 120 D41 -0.07883 -0.15204 0.000001000.00000 121 D42 -0.08211 -0.18252 0.000001000.00000 122 D43 -0.08855 -0.17466 0.000001000.00000 123 D44 0.02529 -0.05735 0.000001000.00000 124 D45 0.01303 -0.04466 0.000001000.00000 125 D46 0.02167 -0.04469 0.000001000.00000 126 D47 -0.08590 0.19393 0.000001000.00000 127 D48 -0.00230 0.16156 0.000001000.00000 128 D49 0.06447 0.12683 0.000001000.00000 129 D50 -0.08043 0.22361 0.000001000.00000 130 D51 0.00317 0.19124 0.000001000.00000 131 D52 0.06994 0.15651 0.000001000.00000 132 D53 -0.07555 0.21122 0.000001000.00000 133 D54 0.00805 0.17884 0.000001000.00000 134 D55 0.07482 0.14411 0.000001000.00000 135 D56 -0.00611 -0.02708 0.000001000.00000 136 D57 -0.02117 0.00333 0.000001000.00000 137 D58 -0.01495 -0.00082 0.000001000.00000 138 D59 0.00605 -0.06746 0.000001000.00000 139 D60 -0.00901 -0.03705 0.000001000.00000 140 D61 -0.00280 -0.04121 0.000001000.00000 141 D62 -0.01773 -0.04138 0.000001000.00000 142 D63 -0.03279 -0.01098 0.000001000.00000 143 D64 -0.02658 -0.01513 0.000001000.00000 144 D65 0.00966 0.00624 0.000001000.00000 145 D66 0.00413 0.04091 0.000001000.00000 146 D67 -0.15988 0.14902 0.000001000.00000 147 D68 0.00336 -0.06688 0.000001000.00000 148 D69 -0.00217 -0.03221 0.000001000.00000 149 D70 -0.00592 -0.07964 0.000001000.00000 150 D71 -0.16618 0.07590 0.000001000.00000 151 D72 0.16641 -0.16843 0.000001000.00000 152 D73 0.16089 -0.13376 0.000001000.00000 153 D74 0.15714 -0.18118 0.000001000.00000 154 D75 -0.00312 -0.02565 0.000001000.00000 155 D76 0.03039 -0.00714 0.000001000.00000 156 D77 0.03624 -0.06933 0.000001000.00000 157 D78 0.00760 0.02397 0.000001000.00000 158 D79 0.01346 -0.03821 0.000001000.00000 159 D80 -0.15073 0.12540 0.000001000.00000 160 D81 -0.14487 0.06322 0.000001000.00000 161 D82 0.02698 0.02527 0.000001000.00000 162 D83 0.02211 -0.01118 0.000001000.00000 163 D84 -0.00417 0.03058 0.000001000.00000 164 D85 -0.00905 -0.00587 0.000001000.00000 165 D86 0.01845 0.06359 0.000001000.00000 166 D87 0.01357 0.02714 0.000001000.00000 167 D88 0.16250 -0.06718 0.000001000.00000 168 D89 0.15763 -0.10363 0.000001000.00000 169 D90 -0.00388 0.06355 0.000001000.00000 170 D91 0.01497 0.07053 0.000001000.00000 171 D92 0.08744 -0.04100 0.000001000.00000 172 D93 0.00781 -0.01439 0.000001000.00000 173 D94 0.01170 0.01431 0.000001000.00000 174 D95 -0.00829 -0.00561 0.000001000.00000 175 D96 -0.01322 0.04339 0.000001000.00000 RFO step: Lambda0=1.088681230D-02 Lambda=-6.18112097D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.07092607 RMS(Int)= 0.00547725 Iteration 2 RMS(Cart)= 0.00589301 RMS(Int)= 0.00118057 Iteration 3 RMS(Cart)= 0.00004279 RMS(Int)= 0.00117972 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68780 0.00125 0.00000 0.00975 0.00900 2.69681 R2 2.58233 0.01126 0.00000 0.05831 0.05766 2.63998 R3 2.07578 0.00059 0.00000 0.00330 0.00330 2.07908 R4 2.58522 0.00656 0.00000 0.04396 0.04387 2.62909 R5 2.07805 0.00022 0.00000 0.00248 0.00248 2.08053 R6 2.81172 0.00243 0.00000 0.01649 0.01695 2.82867 R7 4.34400 0.00777 0.00000 -0.06068 -0.06008 4.28392 R8 2.08259 0.00035 0.00000 0.00278 0.00278 2.08537 R9 2.87273 0.00233 0.00000 0.00542 0.00579 2.87852 R10 2.12368 0.00056 0.00000 0.00169 0.00169 2.12537 R11 2.12383 0.00106 0.00000 0.00372 0.00372 2.12754 R12 2.80815 0.00433 0.00000 0.02216 0.02209 2.83024 R13 2.13148 0.00098 0.00000 0.00591 0.00591 2.13739 R14 2.11538 0.00031 0.00000 -0.00139 -0.00139 2.11399 R15 4.26187 0.00810 0.00000 -0.08952 -0.08946 4.17241 R16 2.07900 0.00129 0.00000 0.00642 0.00642 2.08542 R17 2.61379 0.00557 0.00000 0.03406 0.03540 2.64919 R18 2.82032 0.00162 0.00000 0.00939 0.00978 2.83010 R19 2.06323 0.00077 0.00000 0.00518 0.00518 2.06841 R20 2.81727 0.00118 0.00000 0.00458 0.00469 2.82196 R21 5.17939 0.00062 0.00000 0.05105 0.05063 5.23001 R22 2.06285 0.00047 0.00000 0.00263 0.00263 2.06549 R23 2.66257 0.00259 0.00000 0.00953 0.00872 2.67128 R24 2.30496 0.00049 0.00000 0.00193 0.00193 2.30689 R25 2.66181 0.00220 0.00000 0.00701 0.00641 2.66822 R26 2.30390 0.00086 0.00000 0.00232 0.00232 2.30622 A1 2.05384 -0.00049 0.00000 -0.01876 -0.02066 2.03319 A2 2.09081 -0.00067 0.00000 0.00078 0.00182 2.09262 A3 2.12514 0.00116 0.00000 0.01520 0.01590 2.14105 A4 2.07446 0.00044 0.00000 0.00075 -0.00038 2.07407 A5 2.08321 -0.00078 0.00000 -0.00338 -0.00289 2.08032 A6 2.11212 0.00037 0.00000 0.00093 0.00158 2.11370 A7 2.12456 0.00041 0.00000 -0.00226 -0.00280 2.12176 A8 1.57929 0.00054 0.00000 -0.02044 -0.01940 1.55989 A9 2.09575 0.00016 0.00000 0.00527 0.00510 2.10086 A10 1.67359 -0.00162 0.00000 0.01976 0.01851 1.69211 A11 2.01861 0.00007 0.00000 -0.00181 -0.00112 2.01750 A12 1.74156 -0.00095 0.00000 -0.00251 -0.00234 1.73922 A13 1.96431 0.00173 0.00000 -0.01740 -0.02118 1.94313 A14 1.92322 -0.00034 0.00000 0.02984 0.03028 1.95351 A15 1.88640 -0.00038 0.00000 0.00071 0.00142 1.88782 A16 1.93471 -0.00042 0.00000 0.02667 0.02809 1.96280 A17 1.90260 -0.00084 0.00000 -0.01844 -0.01716 1.88544 A18 1.84815 0.00014 0.00000 -0.02312 -0.02365 1.82450 A19 1.98099 0.00010 0.00000 -0.01063 -0.01776 1.96323 A20 1.88063 -0.00025 0.00000 -0.02940 -0.02814 1.85249 A21 1.94235 -0.00019 0.00000 0.02075 0.02266 1.96501 A22 1.83092 0.00060 0.00000 -0.01887 -0.01857 1.81235 A23 1.94857 0.00007 0.00000 0.02838 0.03123 1.97980 A24 1.87230 -0.00032 0.00000 0.00550 0.00495 1.87725 A25 2.06116 0.00003 0.00000 -0.04166 -0.04249 2.01867 A26 1.54141 -0.00025 0.00000 -0.02462 -0.02238 1.51902 A27 2.12348 0.00075 0.00000 0.03251 0.03103 2.15451 A28 1.86232 -0.00240 0.00000 0.08814 0.08681 1.94913 A29 2.03262 0.00025 0.00000 0.01108 0.01375 2.04637 A30 1.65447 0.00000 0.00000 -0.06302 -0.06245 1.59202 A31 1.86555 0.00084 0.00000 0.00712 0.00478 1.87034 A32 1.70279 -0.00093 0.00000 -0.08125 -0.08074 1.62205 A33 1.64024 -0.00280 0.00000 0.09177 0.09230 1.73254 A34 1.87122 0.00018 0.00000 -0.00364 -0.00398 1.86724 A35 2.19418 0.00092 0.00000 -0.01161 -0.01284 2.18134 A36 2.07965 0.00058 0.00000 -0.00326 -0.00225 2.07740 A37 1.86959 -0.00099 0.00000 0.00133 0.00115 1.87074 A38 1.78051 -0.00030 0.00000 -0.05637 -0.05666 1.72385 A39 1.54608 -0.00150 0.00000 0.07624 0.07582 1.62191 A40 1.87254 -0.00005 0.00000 0.00105 -0.00037 1.87216 A41 1.72574 -0.00092 0.00000 -0.04406 -0.04530 1.68045 A42 2.20477 0.00111 0.00000 -0.00003 -0.00115 2.20361 A43 1.00278 -0.00029 0.00000 -0.04714 -0.04562 0.95716 A44 2.08222 0.00047 0.00000 -0.01823 -0.01617 2.06605 A45 2.22498 -0.00129 0.00000 0.08656 0.08589 2.31086 A46 1.89835 -0.00081 0.00000 -0.00236 -0.00235 1.89600 A47 2.35699 0.00028 0.00000 0.00170 0.00066 2.35765 A48 2.02783 0.00053 0.00000 0.00031 -0.00075 2.02708 A49 1.89649 -0.00102 0.00000 -0.00343 -0.00369 1.89280 A50 2.35630 0.00014 0.00000 0.00077 -0.00118 2.35512 A51 2.02976 0.00089 0.00000 0.00590 0.00395 2.03371 A52 1.47733 0.00184 0.00000 -0.02231 -0.02303 1.45430 A53 1.87144 0.00184 0.00000 0.01278 0.01275 1.88418 D1 0.07194 -0.00014 0.00000 0.04202 0.04125 0.11318 D2 3.04018 0.00009 0.00000 0.03124 0.03091 3.07109 D3 -2.89768 -0.00024 0.00000 0.05817 0.05727 -2.84041 D4 0.07057 -0.00001 0.00000 0.04739 0.04693 0.11750 D5 0.58349 -0.00235 0.00000 0.04447 0.04328 0.62677 D6 -1.30276 0.00052 0.00000 -0.03668 -0.03695 -1.33971 D7 -2.95375 0.00065 0.00000 0.05189 0.05200 -2.90175 D8 -2.73367 -0.00244 0.00000 0.02639 0.02517 -2.70850 D9 1.66327 0.00043 0.00000 -0.05476 -0.05507 1.60820 D10 0.01228 0.00057 0.00000 0.03381 0.03389 0.04616 D11 -0.52767 0.00206 0.00000 -0.02765 -0.02718 -0.55484 D12 1.16937 0.00052 0.00000 -0.01732 -0.01766 1.15171 D13 2.94285 -0.00024 0.00000 -0.03169 -0.03131 2.91154 D14 2.79024 0.00195 0.00000 -0.01624 -0.01617 2.77408 D15 -1.79591 0.00041 0.00000 -0.00591 -0.00665 -1.80256 D16 -0.02242 -0.00036 0.00000 -0.02028 -0.02030 -0.04273 D17 0.29617 -0.00142 0.00000 -0.08397 -0.08356 0.21261 D18 2.46537 -0.00096 0.00000 -0.03937 -0.03927 2.42610 D19 -1.80586 -0.00119 0.00000 -0.05058 -0.05048 -1.85634 D20 -1.34851 -0.00111 0.00000 -0.07180 -0.07172 -1.42023 D21 0.82069 -0.00065 0.00000 -0.02720 -0.02743 0.79325 D22 2.83265 -0.00088 0.00000 -0.03841 -0.03864 2.79401 D23 3.12246 0.00080 0.00000 -0.07883 -0.07848 3.04398 D24 -0.99153 0.00126 0.00000 -0.03423 -0.03419 -1.02572 D25 1.02043 0.00103 0.00000 -0.04544 -0.04540 0.97503 D26 -0.98678 -0.00065 0.00000 -0.03274 -0.03350 -1.02029 D27 -2.95114 -0.00012 0.00000 -0.01060 -0.01044 -2.96158 D28 1.24309 -0.00023 0.00000 -0.00425 -0.00368 1.23941 D29 1.14212 -0.00029 0.00000 -0.03614 -0.03762 1.10450 D30 -0.82225 0.00025 0.00000 -0.01400 -0.01455 -0.83680 D31 -2.91120 0.00014 0.00000 -0.00766 -0.00779 -2.91899 D32 -3.09283 -0.00082 0.00000 -0.03364 -0.03462 -3.12745 D33 1.22600 -0.00028 0.00000 -0.01150 -0.01156 1.21444 D34 -0.86295 -0.00039 0.00000 -0.00515 -0.00480 -0.86776 D35 0.32087 -0.00034 0.00000 0.16993 0.16866 0.48954 D36 -1.69853 -0.00098 0.00000 0.21783 0.21740 -1.48112 D37 2.53657 -0.00033 0.00000 0.21727 0.21611 2.75268 D38 -1.84197 -0.00086 0.00000 0.12350 0.12312 -1.71886 D39 2.42181 -0.00150 0.00000 0.17140 0.17186 2.59367 D40 0.37372 -0.00085 0.00000 0.17084 0.17057 0.54429 D41 2.41355 -0.00029 0.00000 0.14727 0.14636 2.55991 D42 0.39415 -0.00092 0.00000 0.19516 0.19510 0.58925 D43 -1.65394 -0.00028 0.00000 0.19460 0.19381 -1.46013 D44 -0.65991 -0.00082 0.00000 0.03811 0.03702 -0.62290 D45 1.52625 0.00086 0.00000 0.05654 0.05366 1.57991 D46 -2.69587 -0.00028 0.00000 0.03509 0.03368 -2.66219 D47 -0.77402 0.00269 0.00000 -0.16326 -0.16258 -0.93660 D48 0.92252 0.00103 0.00000 -0.15726 -0.15878 0.76374 D49 2.74271 -0.00027 0.00000 -0.17598 -0.17570 2.56701 D50 1.27454 0.00282 0.00000 -0.21626 -0.21590 1.05864 D51 2.97108 0.00115 0.00000 -0.21025 -0.21210 2.75898 D52 -1.49191 -0.00015 0.00000 -0.22898 -0.22902 -1.72093 D53 -2.98645 0.00282 0.00000 -0.20667 -0.20566 3.09107 D54 -1.28991 0.00115 0.00000 -0.20067 -0.20186 -1.49177 D55 0.53029 -0.00014 0.00000 -0.21939 -0.21878 0.31150 D56 1.12275 -0.00061 0.00000 -0.00158 -0.00097 1.12177 D57 3.05355 -0.00054 0.00000 -0.03409 -0.03317 3.02039 D58 -1.13307 -0.00064 0.00000 -0.03242 -0.03459 -1.16766 D59 -0.95222 -0.00024 0.00000 0.03866 0.04087 -0.91135 D60 0.97858 -0.00018 0.00000 0.00615 0.00868 0.98726 D61 3.07515 -0.00028 0.00000 0.00782 0.00726 3.08240 D62 -3.03742 0.00013 0.00000 0.02799 0.03024 -3.00718 D63 -1.10661 0.00019 0.00000 -0.00452 -0.00196 -1.10857 D64 0.98995 0.00009 0.00000 -0.00285 -0.00338 0.98657 D65 -0.06269 0.00008 0.00000 0.02323 0.02401 -0.03868 D66 1.83806 -0.00071 0.00000 -0.03961 -0.03956 1.79850 D67 -1.82909 0.00235 0.00000 -0.07875 -0.07790 -1.90700 D68 -1.87384 0.00072 0.00000 0.11256 0.11339 -1.76044 D69 0.02691 -0.00007 0.00000 0.04973 0.04982 0.07674 D70 -0.99512 0.00049 0.00000 0.11097 0.11054 -0.88458 D71 2.64294 0.00299 0.00000 0.01059 0.01148 2.65443 D72 1.82078 -0.00247 0.00000 0.14674 0.14677 1.96755 D73 -2.56165 -0.00326 0.00000 0.08391 0.08320 -2.47845 D74 2.69950 -0.00271 0.00000 0.14515 0.14392 2.84342 D75 0.05438 -0.00020 0.00000 0.04477 0.04486 0.09924 D76 -2.04570 0.00001 0.00000 0.00244 0.00293 -2.04278 D77 1.05470 0.00012 0.00000 0.10783 0.10836 1.16305 D78 -0.11955 0.00060 0.00000 -0.02168 -0.02183 -0.14138 D79 2.98085 0.00071 0.00000 0.08372 0.08360 3.06445 D80 2.51186 0.00369 0.00000 -0.05631 -0.05676 2.45509 D81 -0.67093 0.00380 0.00000 0.04908 0.04866 -0.62227 D82 2.03613 -0.00168 0.00000 -0.08453 -0.08410 1.95203 D83 -1.09938 -0.00082 0.00000 -0.00953 -0.00894 -1.10832 D84 0.07398 -0.00044 0.00000 -0.06245 -0.06210 0.01188 D85 -3.06153 0.00042 0.00000 0.01255 0.01306 -3.04848 D86 1.63788 -0.00163 0.00000 -0.13209 -0.13406 1.50382 D87 -1.49763 -0.00077 0.00000 -0.05710 -0.05890 -1.55653 D88 -2.58565 -0.00349 0.00000 -0.03249 -0.03214 -2.61780 D89 0.56202 -0.00263 0.00000 0.04251 0.04301 0.60503 D90 -1.32114 0.00069 0.00000 -0.06536 -0.06541 -1.38655 D91 3.13119 0.00017 0.00000 -0.09427 -0.09719 3.03400 D92 1.31568 -0.00088 0.00000 0.00033 0.00300 1.31868 D93 -0.14796 0.00062 0.00000 0.04691 0.04677 -0.10120 D94 2.98884 -0.00006 0.00000 -0.01213 -0.01232 2.97653 D95 0.16439 -0.00069 0.00000 -0.01625 -0.01590 0.14849 D96 -2.94472 -0.00077 0.00000 -0.09928 -0.09919 -3.04391 Item Value Threshold Converged? Maximum Force 0.011261 0.000450 NO RMS Force 0.001841 0.000300 NO Maximum Displacement 0.458866 0.001800 NO RMS Displacement 0.072272 0.001200 NO Predicted change in Energy= 6.094612D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192973 -1.562173 1.241509 2 6 0 0.226629 -0.141230 1.369477 3 6 0 1.449088 0.513690 1.258760 4 6 0 2.726027 -0.130487 1.700436 5 6 0 2.532172 -1.616935 1.970938 6 6 0 1.427824 -2.209132 1.150680 7 6 0 1.506967 -1.517187 -0.944545 8 6 0 1.561695 -0.116659 -0.915881 9 6 0 2.974891 0.277503 -1.194290 10 6 0 2.909845 -2.006041 -1.133853 11 1 0 -0.760977 -2.072310 1.041056 12 1 0 -0.720608 0.419857 1.377023 13 1 0 1.485721 1.609736 1.135793 14 1 0 3.567736 0.069269 0.981711 15 1 0 3.052166 0.358749 2.660546 16 1 0 1.542107 -3.259696 0.832724 17 1 0 2.152495 -1.696271 3.033407 18 1 0 3.489217 -2.193018 1.910659 19 1 0 0.763216 0.567695 -1.213807 20 1 0 0.679856 -2.104588 -1.355525 21 8 0 3.738343 -0.894199 -1.400369 22 8 0 3.444068 -3.102943 -1.161946 23 8 0 3.591683 1.330875 -1.208864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427090 0.000000 3 C 2.426382 1.391253 0.000000 4 C 2.945624 2.521238 1.496869 0.000000 5 C 2.450902 2.802675 2.493959 1.523246 0.000000 6 C 1.397019 2.401449 2.725050 2.511638 1.497700 7 C 2.550967 2.981144 2.997060 3.225673 3.092092 8 C 2.935514 2.646860 2.266955 2.863735 3.395052 9 C 4.129963 3.781690 2.898502 2.933911 3.715315 10 C 3.636035 4.116288 3.769278 3.403628 3.151787 11 H 1.100201 2.193695 3.408692 4.045325 3.452083 12 H 2.186650 1.100970 2.174942 3.505249 3.883534 13 H 3.426862 2.169286 1.103531 2.210331 3.493413 14 H 3.757409 3.370113 2.182415 1.124696 2.212294 15 H 3.725398 3.146505 2.135151 1.125846 2.156219 16 H 2.206548 3.426866 3.798500 3.456376 2.230341 17 H 2.658686 2.982578 2.920288 2.134813 1.131057 18 H 3.422126 3.891938 3.451574 2.209226 1.118677 19 H 3.300013 2.732006 2.566501 3.582303 4.247871 20 H 2.697379 3.389074 3.779099 4.174062 3.838520 21 O 4.471617 4.535542 3.780715 3.350079 3.652794 22 O 4.326683 5.052896 4.787462 4.188592 3.585349 23 O 5.091687 4.487597 3.368631 3.368823 4.463551 6 7 8 9 10 6 C 0.000000 7 C 2.207944 0.000000 8 C 2.943984 1.401890 0.000000 9 C 3.751754 2.331971 1.493318 0.000000 10 C 2.730699 1.497626 2.331263 2.285270 0.000000 11 H 2.195811 3.065019 3.612337 4.947232 4.267265 12 H 3.402731 3.755517 3.279354 4.504290 5.036831 13 H 3.819336 3.755783 2.682457 3.069488 4.500363 14 H 3.130317 3.236367 2.767603 2.264908 3.035678 15 H 3.392962 4.347810 3.903632 3.856466 4.473248 16 H 1.103558 2.489229 3.596761 4.321277 2.703660 17 H 2.081547 4.033966 4.294310 4.737673 4.246833 18 H 2.197081 3.540939 4.001991 4.001089 3.104784 19 H 3.707191 2.229887 1.093008 2.230717 3.352391 20 H 2.617527 1.094558 2.218736 3.311728 2.243145 21 O 3.684480 2.361129 2.361587 1.413582 1.411961 22 O 3.195680 2.512817 3.538611 3.413003 1.220400 23 O 4.772985 3.539401 2.510387 1.220752 3.406691 11 12 13 14 15 11 H 0.000000 12 H 2.515035 0.000000 13 H 4.314405 2.518311 0.000000 14 H 4.829869 4.320773 2.594526 0.000000 15 H 4.803421 3.985598 2.518649 1.779915 0.000000 16 H 2.599516 4.353763 4.879180 3.899664 4.326009 17 H 3.549533 3.933996 3.869782 3.054422 2.274102 18 H 4.339922 4.983423 4.367534 2.446845 2.695339 19 H 3.791727 2.989313 2.669922 3.596395 4.504837 20 H 2.796541 3.975040 4.544479 4.304437 5.274913 21 O 5.252845 5.415062 4.216173 2.575206 4.304851 22 O 4.857759 6.016727 5.596791 3.830599 5.171879 23 O 5.965690 5.110051 3.163899 2.528011 4.025971 16 17 18 19 20 16 H 0.000000 17 H 2.767648 0.000000 18 H 2.467992 1.814978 0.000000 19 H 4.409521 5.009437 4.981455 0.000000 20 H 2.620341 4.647377 4.309093 2.677335 0.000000 21 O 3.925014 4.776673 3.565375 3.320138 3.289589 22 O 2.760568 4.609541 3.204825 4.545683 2.945345 23 O 5.426065 5.406638 4.707413 2.929624 4.505846 21 22 23 21 O 0.000000 22 O 2.240980 0.000000 23 O 2.238110 4.436522 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.190830 0.670591 -0.785300 2 6 0 2.232429 -0.754220 -0.716237 3 6 0 1.352306 -1.410571 0.138263 4 6 0 0.895745 -0.789117 1.421214 5 6 0 1.264881 0.687395 1.483897 6 6 0 1.350754 1.314452 0.126499 7 6 0 -0.331697 0.699020 -1.164091 8 6 0 -0.379535 -0.701870 -1.141406 9 6 0 -1.503813 -1.092445 -0.239492 10 6 0 -1.358618 1.187663 -0.189646 11 1 0 2.656547 1.192309 -1.634629 12 1 0 2.827336 -1.310621 -1.456938 13 1 0 1.206758 -2.501567 0.058736 14 1 0 -0.199110 -0.966593 1.607592 15 1 0 1.415750 -1.314621 2.270313 16 1 0 1.059262 2.375350 0.040654 17 1 0 2.327438 0.729757 1.869214 18 1 0 0.623465 1.260656 2.199015 19 1 0 -0.117854 -1.371030 -1.965066 20 1 0 -0.107056 1.305015 -2.047473 21 8 0 -2.119405 0.082288 0.249653 22 8 0 -1.692956 2.282262 0.233966 23 8 0 -1.934168 -2.147555 0.198428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1945443 0.8801714 0.6841812 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3938612883 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.006049 -0.000417 0.012162 Ang= 1.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.386375989163E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9992 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 0.013457067 0.010324215 -0.001343887 2 6 0.008909608 -0.009155234 -0.002678576 3 6 -0.007962022 -0.006392026 0.007409176 4 6 -0.004701999 -0.000405915 0.000560815 5 6 -0.005352824 0.003309835 -0.003716935 6 6 -0.014748467 0.000228039 0.009415994 7 6 0.012825662 0.010312598 -0.010463808 8 6 0.005198210 -0.003012222 -0.018671549 9 6 -0.001452243 -0.004374130 0.008870330 10 6 -0.003135111 0.004212949 -0.008844564 11 1 0.002551906 0.000685198 0.000654505 12 1 0.001844453 -0.000558505 -0.001208529 13 1 0.000046425 -0.001969387 -0.001541940 14 1 -0.002233761 -0.002392769 0.000852899 15 1 -0.001253668 0.000846515 0.000774020 16 1 -0.002310721 0.001652880 0.003236285 17 1 0.004393605 -0.003126402 0.001334989 18 1 -0.001298873 0.002105318 -0.004402671 19 1 -0.001453511 -0.000183780 0.007175215 20 1 -0.001407804 -0.002317929 0.011008613 21 8 -0.000122376 -0.000770717 0.005427310 22 8 -0.000472974 0.001973738 0.001075664 23 8 -0.001320584 -0.000992270 -0.004923357 ------------------------------------------------------------------- Cartesian Forces: Max 0.018671549 RMS 0.005804303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013993346 RMS 0.002491002 Search for a saddle point. Step number 13 out of a maximum of 138 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 --- -0.00065 0.00650 0.00899 0.01102 0.01443 Eigenvalues --- 0.01709 0.01736 0.01796 0.01979 0.02254 Eigenvalues --- 0.02808 0.03400 0.03424 0.03747 0.03927 Eigenvalues --- 0.03937 0.04372 0.04979 0.05479 0.05961 Eigenvalues --- 0.06348 0.06893 0.07109 0.07283 0.07889 Eigenvalues --- 0.08405 0.08558 0.08896 0.09563 0.10350 Eigenvalues --- 0.10457 0.11219 0.11896 0.14350 0.15590 Eigenvalues --- 0.15948 0.17771 0.21154 0.24913 0.24953 Eigenvalues --- 0.27086 0.29272 0.29891 0.30562 0.31309 Eigenvalues --- 0.31370 0.31455 0.31901 0.32674 0.32706 Eigenvalues --- 0.33050 0.33572 0.33593 0.33818 0.34080 Eigenvalues --- 0.34131 0.36332 0.38830 0.41332 0.42635 Eigenvalues --- 0.43605 0.97211 0.973831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D50 D53 D39 D42 D51 1 0.22122 0.20819 -0.20492 -0.20482 0.20482 D36 D40 D43 D37 D54 1 -0.20300 -0.19634 -0.19624 -0.19441 0.19178 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03791 0.02717 0.00861 -0.00065 2 R2 0.04498 -0.00809 -0.00051 0.00650 3 R3 -0.00235 0.00470 -0.00516 0.00899 4 R4 0.04794 -0.00277 0.00381 0.01102 5 R5 -0.00246 0.00294 -0.00308 0.01443 6 R6 0.02978 -0.00193 0.00750 0.01709 7 R7 -0.32891 0.15946 -0.00518 0.01736 8 R8 0.00574 0.00237 0.00018 0.01796 9 R9 0.00726 0.01218 -0.00054 0.01979 10 R10 0.01002 0.00325 -0.00052 0.02254 11 R11 -0.00182 0.00049 -0.00098 0.02808 12 R12 0.01923 0.00075 -0.00206 0.03400 13 R13 -0.00309 -0.00200 -0.00202 0.03424 14 R14 -0.00028 0.00665 -0.00344 0.03747 15 R15 -0.29810 0.17190 0.00058 0.03927 16 R16 0.00574 0.00357 -0.00567 0.03937 17 R17 0.06921 -0.00526 -0.00130 0.04372 18 R18 0.00126 0.00973 0.00090 0.04979 19 R19 0.01195 0.00066 0.00086 0.05479 20 R20 -0.00091 0.01006 0.00256 0.05961 21 R21 0.28680 0.17986 -0.00201 0.06348 22 R22 0.01217 0.00079 -0.00016 0.06893 23 R23 -0.00445 0.00690 0.00037 0.07109 24 R24 0.00151 0.00106 0.00100 0.07283 25 R25 -0.00277 0.00933 0.00158 0.07889 26 R26 0.00153 0.00135 -0.00118 0.08405 27 A1 -0.01655 0.01793 -0.00150 0.08558 28 A2 0.02695 -0.01199 0.00252 0.08896 29 A3 -0.00766 -0.00545 0.00229 0.09563 30 A4 -0.01673 0.00134 -0.00025 0.10350 31 A5 0.02453 -0.00626 -0.00017 0.10457 32 A6 -0.00508 0.00579 -0.00106 0.11219 33 A7 -0.02793 0.01033 0.00068 0.11896 34 A8 0.01816 -0.02663 0.00013 0.14350 35 A9 -0.01517 0.00678 -0.00008 0.15590 36 A10 0.11062 -0.00317 -0.00087 0.15948 37 A11 -0.00369 -0.00012 0.00066 0.17771 38 A12 0.02017 -0.02373 0.00373 0.21154 39 A13 -0.01095 0.03531 0.00079 0.24913 40 A14 0.00753 -0.01386 -0.00033 0.24953 41 A15 -0.00141 -0.01611 -0.00067 0.27086 42 A16 -0.00297 -0.00993 -0.00322 0.29272 43 A17 0.00680 -0.00443 -0.00060 0.29891 44 A18 0.00203 0.00663 -0.00205 0.30562 45 A19 -0.00844 0.02823 0.00000 0.31309 46 A20 0.01060 0.01452 -0.00194 0.31370 47 A21 -0.00438 -0.01903 -0.00022 0.31455 48 A22 0.00328 0.00919 -0.00640 0.31901 49 A23 -0.00089 -0.02333 -0.00062 0.32674 50 A24 0.00210 -0.00599 -0.00257 0.32706 51 A25 -0.03435 0.05641 -0.00027 0.33050 52 A26 0.04434 -0.00340 0.00030 0.33572 53 A27 -0.01461 -0.01820 -0.00069 0.33593 54 A28 0.07902 -0.07172 0.00375 0.33818 55 A29 -0.00473 -0.01488 -0.00065 0.34080 56 A30 0.01837 0.00751 -0.00326 0.34131 57 A31 -0.02620 -0.02242 -0.00205 0.36332 58 A32 0.02563 0.01184 0.01179 0.38830 59 A33 0.14556 -0.06407 -0.00044 0.41332 60 A34 -0.01595 0.00384 0.00140 0.42635 61 A35 -0.04989 0.02646 -0.02298 0.43605 62 A36 -0.02523 0.01805 -0.00044 0.97211 63 A37 0.03635 0.01460 -0.00256 0.97383 64 A38 -0.01244 -0.01368 0.000001000.00000 65 A39 0.12222 -0.05868 0.000001000.00000 66 A40 -0.00761 0.00361 0.000001000.00000 67 A41 0.01658 0.05176 0.000001000.00000 68 A42 -0.06821 0.01098 0.000001000.00000 69 A43 0.00457 0.00313 0.000001000.00000 70 A44 -0.01142 0.02015 0.000001000.00000 71 A45 0.10493 -0.09307 0.000001000.00000 72 A46 0.00700 -0.00736 0.000001000.00000 73 A47 0.00483 0.00147 0.000001000.00000 74 A48 -0.01118 0.00678 0.000001000.00000 75 A49 0.01111 -0.00846 0.000001000.00000 76 A50 0.00287 0.00196 0.000001000.00000 77 A51 -0.01389 0.00341 0.000001000.00000 78 A52 -0.13909 -0.01885 0.000001000.00000 79 A53 0.00684 0.00353 0.000001000.00000 80 D1 -0.02817 -0.04317 0.000001000.00000 81 D2 -0.01234 -0.03733 0.000001000.00000 82 D3 -0.04277 -0.04544 0.000001000.00000 83 D4 -0.02694 -0.03959 0.000001000.00000 84 D5 0.13263 -0.06464 0.000001000.00000 85 D6 0.02706 0.00915 0.000001000.00000 86 D7 -0.02513 0.00133 0.000001000.00000 87 D8 0.15169 -0.06297 0.000001000.00000 88 D9 0.04612 0.01082 0.000001000.00000 89 D10 -0.00607 0.00300 0.000001000.00000 90 D11 -0.15140 0.05388 0.000001000.00000 91 D12 -0.01212 0.03443 0.000001000.00000 92 D13 0.02062 -0.00833 0.000001000.00000 93 D14 -0.17073 0.04925 0.000001000.00000 94 D15 -0.03145 0.02979 0.000001000.00000 95 D16 0.00128 -0.01297 0.000001000.00000 96 D17 0.19672 0.06268 0.000001000.00000 97 D18 0.18998 0.06656 0.000001000.00000 98 D19 0.19570 0.05745 0.000001000.00000 99 D20 0.11074 0.09455 0.000001000.00000 100 D21 0.10400 0.09843 0.000001000.00000 101 D22 0.10972 0.08932 0.000001000.00000 102 D23 0.03066 0.12321 0.000001000.00000 103 D24 0.02392 0.12709 0.000001000.00000 104 D25 0.02964 0.11797 0.000001000.00000 105 D26 -0.01802 -0.00259 0.000001000.00000 106 D27 -0.01526 -0.00532 0.000001000.00000 107 D28 -0.02692 -0.01186 0.000001000.00000 108 D29 -0.03680 0.00401 0.000001000.00000 109 D30 -0.03405 0.00128 0.000001000.00000 110 D31 -0.04570 -0.00527 0.000001000.00000 111 D32 -0.00783 -0.00230 0.000001000.00000 112 D33 -0.00508 -0.00503 0.000001000.00000 113 D34 -0.01673 -0.01157 0.000001000.00000 114 D35 -0.08679 -0.16998 0.000001000.00000 115 D36 -0.09262 -0.20300 0.000001000.00000 116 D37 -0.09935 -0.19441 0.000001000.00000 117 D38 -0.08573 -0.17190 0.000001000.00000 118 D39 -0.09156 -0.20492 0.000001000.00000 119 D40 -0.09829 -0.19634 0.000001000.00000 120 D41 -0.09068 -0.17180 0.000001000.00000 121 D42 -0.09651 -0.20482 0.000001000.00000 122 D43 -0.10324 -0.19624 0.000001000.00000 123 D44 0.01900 -0.07350 0.000001000.00000 124 D45 0.00794 -0.04509 0.000001000.00000 125 D46 0.01577 -0.05140 0.000001000.00000 126 D47 -0.07418 0.18606 0.000001000.00000 127 D48 0.00559 0.16965 0.000001000.00000 128 D49 0.07517 0.12640 0.000001000.00000 129 D50 -0.06373 0.22122 0.000001000.00000 130 D51 0.01604 0.20482 0.000001000.00000 131 D52 0.08563 0.16156 0.000001000.00000 132 D53 -0.05966 0.20819 0.000001000.00000 133 D54 0.02011 0.19178 0.000001000.00000 134 D55 0.08970 0.14853 0.000001000.00000 135 D56 -0.00408 -0.00833 0.000001000.00000 136 D57 -0.01633 -0.00376 0.000001000.00000 137 D58 -0.01423 0.00748 0.000001000.00000 138 D59 0.00358 -0.05807 0.000001000.00000 139 D60 -0.00867 -0.05350 0.000001000.00000 140 D61 -0.00658 -0.04226 0.000001000.00000 141 D62 -0.01998 -0.02689 0.000001000.00000 142 D63 -0.03223 -0.02232 0.000001000.00000 143 D64 -0.03013 -0.01108 0.000001000.00000 144 D65 0.00958 -0.00116 0.000001000.00000 145 D66 0.00730 -0.00912 0.000001000.00000 146 D67 -0.15008 0.05980 0.000001000.00000 147 D68 -0.00370 -0.00765 0.000001000.00000 148 D69 -0.00598 -0.01561 0.000001000.00000 149 D70 -0.01642 -0.03424 0.000001000.00000 150 D71 -0.16336 0.05331 0.000001000.00000 151 D72 0.15476 -0.09315 0.000001000.00000 152 D73 0.15248 -0.10111 0.000001000.00000 153 D74 0.14204 -0.11974 0.000001000.00000 154 D75 -0.00490 -0.03219 0.000001000.00000 155 D76 0.03049 0.00660 0.000001000.00000 156 D77 0.02906 0.07055 0.000001000.00000 157 D78 0.00898 -0.01247 0.000001000.00000 158 D79 0.00755 0.05148 0.000001000.00000 159 D80 -0.14834 0.07072 0.000001000.00000 160 D81 -0.14977 0.13468 0.000001000.00000 161 D82 0.03287 0.05092 0.000001000.00000 162 D83 0.02270 0.03603 0.000001000.00000 163 D84 0.00047 0.03942 0.000001000.00000 164 D85 -0.00969 0.02453 0.000001000.00000 165 D86 0.02889 0.10404 0.000001000.00000 166 D87 0.01872 0.08914 0.000001000.00000 167 D88 0.16495 -0.02023 0.000001000.00000 168 D89 0.15478 -0.03512 0.000001000.00000 169 D90 0.00054 0.07260 0.000001000.00000 170 D91 0.02196 0.10483 0.000001000.00000 171 D92 0.09577 0.01871 0.000001000.00000 172 D93 0.00476 -0.04761 0.000001000.00000 173 D94 0.01341 -0.03603 0.000001000.00000 174 D95 -0.00661 0.03739 0.000001000.00000 175 D96 -0.00498 -0.01316 0.000001000.00000 RFO step: Lambda0=8.293290297D-03 Lambda=-9.23491425D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.05849707 RMS(Int)= 0.00351607 Iteration 2 RMS(Cart)= 0.00420363 RMS(Int)= 0.00080010 Iteration 3 RMS(Cart)= 0.00000815 RMS(Int)= 0.00080007 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69681 -0.01190 0.00000 -0.02476 -0.02482 2.67199 R2 2.63998 -0.01399 0.00000 -0.03162 -0.03180 2.60818 R3 2.07908 -0.00265 0.00000 -0.00808 -0.00808 2.07100 R4 2.62909 -0.01124 0.00000 -0.03071 -0.03060 2.59848 R5 2.08053 -0.00188 0.00000 -0.00576 -0.00576 2.07477 R6 2.82867 -0.00577 0.00000 -0.00948 -0.01004 2.81863 R7 4.28392 0.00279 0.00000 -0.03331 -0.03269 4.25123 R8 2.08537 -0.00178 0.00000 -0.00495 -0.00495 2.08042 R9 2.87852 -0.00536 0.00000 -0.01777 -0.01721 2.86131 R10 2.12537 0.00004 0.00000 -0.00515 -0.00506 2.12030 R11 2.12754 0.00066 0.00000 0.00009 0.00009 2.12763 R12 2.83024 -0.00604 0.00000 -0.01456 -0.01435 2.81589 R13 2.13739 0.00000 0.00000 0.00088 0.00088 2.13827 R14 2.11399 -0.00196 0.00000 -0.00689 -0.00689 2.10711 R15 4.17241 0.00534 0.00000 -0.01209 -0.01222 4.16020 R16 2.08542 -0.00275 0.00000 -0.00783 -0.00783 2.07759 R17 2.64919 -0.00867 0.00000 -0.02849 -0.02860 2.62058 R18 2.83010 -0.00390 0.00000 -0.01470 -0.01396 2.81614 R19 2.06841 -0.00183 0.00000 -0.00455 -0.00455 2.06387 R20 2.82196 -0.00402 0.00000 -0.01531 -0.01580 2.80616 R21 5.23001 -0.00146 0.00000 -0.22993 -0.23017 4.99984 R22 2.06549 -0.00101 0.00000 -0.00305 -0.00305 2.06244 R23 2.67128 -0.00274 0.00000 -0.01200 -0.01270 2.65858 R24 2.30689 -0.00146 0.00000 -0.00354 -0.00354 2.30334 R25 2.66822 -0.00408 0.00000 -0.01471 -0.01466 2.65356 R26 2.30622 -0.00201 0.00000 -0.00389 -0.00389 2.30233 A1 2.03319 0.00243 0.00000 -0.00229 -0.00321 2.02997 A2 2.09262 -0.00059 0.00000 0.00147 0.00204 2.09466 A3 2.14105 -0.00179 0.00000 0.00163 0.00200 2.14305 A4 2.07407 0.00183 0.00000 0.00583 0.00540 2.07948 A5 2.08032 -0.00032 0.00000 -0.00185 -0.00163 2.07869 A6 2.11370 -0.00147 0.00000 -0.00433 -0.00406 2.10964 A7 2.12176 -0.00089 0.00000 -0.00477 -0.00481 2.11695 A8 1.55989 0.00011 0.00000 0.04898 0.04935 1.60924 A9 2.10086 0.00098 0.00000 -0.00173 -0.00212 2.09874 A10 1.69211 0.00106 0.00000 -0.03400 -0.03566 1.65644 A11 2.01750 0.00016 0.00000 0.00166 0.00204 2.01954 A12 1.73922 -0.00202 0.00000 -0.00132 -0.00039 1.73883 A13 1.94313 -0.00134 0.00000 -0.02749 -0.03043 1.91269 A14 1.95351 -0.00004 0.00000 0.01930 0.01878 1.97229 A15 1.88782 0.00078 0.00000 0.00802 0.00962 1.89744 A16 1.96280 0.00072 0.00000 0.00589 0.00835 1.97116 A17 1.88544 0.00004 0.00000 0.00065 0.00109 1.88653 A18 1.82450 -0.00004 0.00000 -0.00513 -0.00603 1.81847 A19 1.96323 0.00021 0.00000 -0.01083 -0.01372 1.94950 A20 1.85249 0.00016 0.00000 -0.01880 -0.01869 1.83380 A21 1.96501 -0.00006 0.00000 0.01747 0.01873 1.98374 A22 1.81235 0.00064 0.00000 -0.00812 -0.00783 1.80452 A23 1.97980 -0.00048 0.00000 0.01314 0.01411 1.99390 A24 1.87725 -0.00040 0.00000 0.00301 0.00277 1.88002 A25 2.01867 -0.00065 0.00000 -0.03693 -0.03781 1.98086 A26 1.51902 -0.00004 0.00000 0.01815 0.01864 1.53766 A27 2.15451 0.00099 0.00000 0.01622 0.01614 2.17065 A28 1.94913 -0.00113 0.00000 -0.00934 -0.01016 1.93897 A29 2.04637 -0.00008 0.00000 0.01445 0.01539 2.06177 A30 1.59202 0.00062 0.00000 0.00971 0.00939 1.60141 A31 1.87034 0.00047 0.00000 0.04157 0.04088 1.91122 A32 1.62205 0.00243 0.00000 0.02784 0.02732 1.64937 A33 1.73254 -0.00389 0.00000 -0.04039 -0.03978 1.69276 A34 1.86724 0.00029 0.00000 -0.00060 -0.00122 1.86601 A35 2.18134 0.00058 0.00000 -0.00171 -0.00125 2.18009 A36 2.07740 0.00010 0.00000 -0.01108 -0.01115 2.06626 A37 1.87074 -0.00225 0.00000 -0.04024 -0.04018 1.83056 A38 1.72385 0.00057 0.00000 0.04237 0.04242 1.76627 A39 1.62191 -0.00075 0.00000 -0.00466 -0.00467 1.61724 A40 1.87216 0.00038 0.00000 0.00093 0.00112 1.87329 A41 1.68045 -0.00073 0.00000 -0.06239 -0.06378 1.61667 A42 2.20361 0.00016 0.00000 0.00921 0.00945 2.21306 A43 0.95716 0.00127 0.00000 0.02374 0.02519 0.98235 A44 2.06605 0.00093 0.00000 -0.00628 -0.00672 2.05933 A45 2.31086 -0.00118 0.00000 0.04432 0.04514 2.35600 A46 1.89600 0.00083 0.00000 0.00769 0.00691 1.90291 A47 2.35765 0.00027 0.00000 -0.00124 -0.00083 2.35682 A48 2.02708 -0.00102 0.00000 -0.00666 -0.00630 2.02078 A49 1.89280 0.00131 0.00000 0.01081 0.00983 1.90264 A50 2.35512 -0.00029 0.00000 -0.00088 -0.00350 2.35162 A51 2.03371 -0.00089 0.00000 -0.00370 -0.00637 2.02734 A52 1.45430 0.00122 0.00000 0.05061 0.04917 1.50347 A53 1.88418 -0.00250 0.00000 -0.00927 -0.00973 1.87446 D1 0.11318 -0.00003 0.00000 0.03833 0.03787 0.15105 D2 3.07109 0.00003 0.00000 0.03578 0.03574 3.10683 D3 -2.84041 -0.00017 0.00000 0.03355 0.03291 -2.80750 D4 0.11750 -0.00011 0.00000 0.03099 0.03078 0.14828 D5 0.62677 -0.00089 0.00000 0.01240 0.01137 0.63814 D6 -1.33971 0.00049 0.00000 0.01913 0.01914 -1.32057 D7 -2.90175 -0.00017 0.00000 -0.00359 -0.00405 -2.90580 D8 -2.70850 -0.00059 0.00000 0.01729 0.01646 -2.69204 D9 1.60820 0.00079 0.00000 0.02402 0.02424 1.63243 D10 0.04616 0.00013 0.00000 0.00131 0.00104 0.04720 D11 -0.55484 0.00073 0.00000 -0.01065 -0.00954 -0.56438 D12 1.15171 0.00197 0.00000 -0.02068 -0.02141 1.13029 D13 2.91154 -0.00021 0.00000 0.00673 0.00745 2.91899 D14 2.77408 0.00054 0.00000 -0.00834 -0.00766 2.76642 D15 -1.80256 0.00178 0.00000 -0.01837 -0.01954 -1.82210 D16 -0.04273 -0.00040 0.00000 0.00904 0.00932 -0.03340 D17 0.21261 -0.00084 0.00000 -0.07791 -0.07764 0.13498 D18 2.42610 -0.00097 0.00000 -0.07667 -0.07617 2.34993 D19 -1.85634 -0.00059 0.00000 -0.06759 -0.06713 -1.92347 D20 -1.42023 -0.00149 0.00000 -0.11397 -0.11307 -1.53330 D21 0.79325 -0.00162 0.00000 -0.11274 -0.11161 0.68165 D22 2.79401 -0.00124 0.00000 -0.10365 -0.10257 2.69144 D23 3.04398 0.00021 0.00000 -0.09504 -0.09455 2.94943 D24 -1.02572 0.00008 0.00000 -0.09380 -0.09309 -1.11881 D25 0.97503 0.00046 0.00000 -0.08472 -0.08405 0.89098 D26 -1.02029 0.00143 0.00000 0.00654 0.00622 -1.01407 D27 -2.96158 0.00144 0.00000 0.00042 0.00110 -2.96049 D28 1.23941 0.00056 0.00000 0.00165 0.00251 1.24192 D29 1.10450 0.00062 0.00000 0.00628 0.00494 1.10944 D30 -0.83680 0.00062 0.00000 0.00017 -0.00018 -0.83697 D31 -2.91899 -0.00026 0.00000 0.00139 0.00124 -2.91775 D32 -3.12745 0.00059 0.00000 -0.00096 -0.00176 -3.12921 D33 1.21444 0.00060 0.00000 -0.00708 -0.00688 1.20756 D34 -0.86776 -0.00028 0.00000 -0.00585 -0.00546 -0.87322 D35 0.48954 -0.00121 0.00000 0.12925 0.12849 0.61803 D36 -1.48112 -0.00217 0.00000 0.15494 0.15442 -1.32670 D37 2.75268 -0.00175 0.00000 0.15347 0.15271 2.90539 D38 -1.71886 -0.00065 0.00000 0.12080 0.12130 -1.59756 D39 2.59367 -0.00161 0.00000 0.14649 0.14723 2.74090 D40 0.54429 -0.00119 0.00000 0.14502 0.14552 0.68980 D41 2.55991 -0.00102 0.00000 0.12341 0.12335 2.68326 D42 0.58925 -0.00198 0.00000 0.14909 0.14928 0.73853 D43 -1.46013 -0.00156 0.00000 0.14762 0.14757 -1.31256 D44 -0.62290 0.00067 0.00000 0.05500 0.05841 -0.56449 D45 1.57991 -0.00058 0.00000 0.03828 0.03925 1.61915 D46 -2.66219 -0.00020 0.00000 0.03894 0.04111 -2.62108 D47 -0.93660 0.00220 0.00000 -0.10622 -0.10571 -1.04231 D48 0.76374 0.00124 0.00000 -0.10652 -0.10592 0.65782 D49 2.56701 0.00127 0.00000 -0.09261 -0.09248 2.47454 D50 1.05864 0.00285 0.00000 -0.13786 -0.13780 0.92084 D51 2.75898 0.00189 0.00000 -0.13816 -0.13801 2.62097 D52 -1.72093 0.00192 0.00000 -0.12424 -0.12457 -1.84550 D53 3.09107 0.00253 0.00000 -0.13274 -0.13235 2.95872 D54 -1.49177 0.00157 0.00000 -0.13304 -0.13256 -1.62433 D55 0.31150 0.00159 0.00000 -0.11913 -0.11912 0.19238 D56 1.12177 -0.00272 0.00000 -0.02121 -0.02159 1.10018 D57 3.02039 -0.00151 0.00000 -0.00565 -0.00514 3.01524 D58 -1.16766 -0.00147 0.00000 -0.01714 -0.01725 -1.18491 D59 -0.91135 -0.00184 0.00000 0.01259 0.01307 -0.89828 D60 0.98726 -0.00063 0.00000 0.02814 0.02952 1.01678 D61 3.08240 -0.00059 0.00000 0.01665 0.01741 3.09982 D62 -3.00718 -0.00176 0.00000 -0.00560 -0.00570 -3.01288 D63 -1.10857 -0.00054 0.00000 0.00996 0.01075 -1.09782 D64 0.98657 -0.00051 0.00000 -0.00153 -0.00136 0.98521 D65 -0.03868 0.00114 0.00000 0.01590 0.01571 -0.02297 D66 1.79850 0.00102 0.00000 0.04749 0.04719 1.84569 D67 -1.90700 0.00400 0.00000 0.05184 0.05144 -1.85555 D68 -1.76044 -0.00182 0.00000 -0.02946 -0.02933 -1.78977 D69 0.07674 -0.00193 0.00000 0.00213 0.00215 0.07888 D70 -0.88458 -0.00301 0.00000 -0.00388 -0.00356 -0.88814 D71 2.65443 0.00104 0.00000 0.00649 0.00641 2.66083 D72 1.96755 -0.00346 0.00000 -0.00334 -0.00321 1.96434 D73 -2.47845 -0.00358 0.00000 0.02825 0.02827 -2.45018 D74 2.84342 -0.00465 0.00000 0.02224 0.02256 2.86598 D75 0.09924 -0.00060 0.00000 0.03260 0.03253 0.13176 D76 -2.04278 0.00073 0.00000 -0.01484 -0.01409 -2.05686 D77 1.16305 -0.00198 0.00000 -0.14396 -0.14346 1.01959 D78 -0.14138 0.00210 0.00000 0.03851 0.03863 -0.10274 D79 3.06445 -0.00061 0.00000 -0.09061 -0.09074 2.97371 D80 2.45509 0.00381 0.00000 0.01767 0.01816 2.47325 D81 -0.62227 0.00110 0.00000 -0.11145 -0.11121 -0.73348 D82 1.95203 -0.00110 0.00000 -0.06968 -0.06960 1.88243 D83 -1.10832 -0.00249 0.00000 -0.06611 -0.06592 -1.17424 D84 0.01188 0.00100 0.00000 -0.04293 -0.04300 -0.03112 D85 -3.04848 -0.00038 0.00000 -0.03935 -0.03932 -3.08780 D86 1.50382 0.00025 0.00000 -0.11456 -0.11522 1.38861 D87 -1.55653 -0.00113 0.00000 -0.11098 -0.11154 -1.66807 D88 -2.61780 -0.00143 0.00000 -0.05250 -0.05265 -2.67044 D89 0.60503 -0.00281 0.00000 -0.04892 -0.04897 0.55607 D90 -1.38655 0.00078 0.00000 -0.05297 -0.05276 -1.43931 D91 3.03400 -0.00008 0.00000 -0.09563 -0.09498 2.93902 D92 1.31868 -0.00317 0.00000 -0.08021 -0.08158 1.23710 D93 -0.10120 0.00052 0.00000 0.06804 0.06757 -0.03363 D94 2.97653 0.00166 0.00000 0.06536 0.06483 3.04135 D95 0.14849 -0.00173 0.00000 -0.06646 -0.06606 0.08243 D96 -3.04391 0.00041 0.00000 0.03567 0.03628 -3.00763 Item Value Threshold Converged? Maximum Force 0.013993 0.000450 NO RMS Force 0.002491 0.000300 NO Maximum Displacement 0.274005 0.001800 NO RMS Displacement 0.058908 0.001200 NO Predicted change in Energy= 8.811966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198822 -1.581233 1.252394 2 6 0 0.244633 -0.176322 1.405383 3 6 0 1.446420 0.474827 1.255394 4 6 0 2.733016 -0.175661 1.637855 5 6 0 2.482895 -1.626548 1.991386 6 6 0 1.414915 -2.224465 1.141486 7 6 0 1.537749 -1.479206 -0.926367 8 6 0 1.581963 -0.093188 -0.917149 9 6 0 2.976551 0.307032 -1.233448 10 6 0 2.933377 -1.956120 -1.139879 11 1 0 -0.756714 -2.080350 1.055204 12 1 0 -0.696895 0.385317 1.464688 13 1 0 1.475112 1.571320 1.161160 14 1 0 3.536494 -0.046000 0.865500 15 1 0 3.141747 0.341172 2.550796 16 1 0 1.538529 -3.265259 0.809552 17 1 0 2.015091 -1.601931 3.021386 18 1 0 3.412974 -2.238202 2.055656 19 1 0 0.777222 0.588455 -1.198040 20 1 0 0.717483 -2.075698 -1.331529 21 8 0 3.761837 -0.849930 -1.388451 22 8 0 3.486362 -3.040519 -1.088478 23 8 0 3.573551 1.367015 -1.308862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413959 0.000000 3 C 2.404972 1.375058 0.000000 4 C 2.923414 2.499218 1.491556 0.000000 5 C 2.401073 2.730636 2.455960 1.514139 0.000000 6 C 1.380191 2.373624 2.701878 2.486236 1.490107 7 C 2.559322 2.967611 2.930301 3.114984 3.070553 8 C 2.972250 2.681328 2.249656 2.803528 3.409171 9 C 4.178604 3.828896 2.926395 2.921761 3.792359 10 C 3.652574 4.107966 3.722617 3.305448 3.180625 11 H 1.095925 2.179597 3.379764 4.018151 3.402564 12 H 2.171335 1.097921 2.155369 3.479795 3.799484 13 H 3.402327 2.151274 1.100909 2.204882 3.454166 14 H 3.694141 3.338384 2.188993 1.122017 2.208126 15 H 3.747305 3.158012 2.137771 1.125895 2.149173 16 H 2.197013 3.401575 3.767691 3.414454 2.230232 17 H 2.535467 2.788969 2.784788 2.112775 1.131524 18 H 3.377515 3.835699 3.445037 2.211554 1.115032 19 H 3.323660 2.765203 2.545599 3.528641 4.241226 20 H 2.681447 3.364804 3.705225 4.060758 3.789483 21 O 4.494879 4.542024 3.755802 3.266748 3.696231 22 O 4.291517 4.993173 4.691775 4.025895 3.534377 23 O 5.161491 4.564068 3.449071 3.430670 4.587220 6 7 8 9 10 6 C 0.000000 7 C 2.201480 0.000000 8 C 2.967865 1.386754 0.000000 9 C 3.806245 2.314108 1.484957 0.000000 10 C 2.753609 1.490239 2.312238 2.265497 0.000000 11 H 2.178115 3.090721 3.648068 4.987463 4.295416 12 H 3.372708 3.766592 3.330962 4.558538 5.044301 13 H 3.796314 3.696945 2.664840 3.096271 4.456922 14 H 3.053355 3.043000 2.645800 2.200853 2.834406 15 H 3.398617 4.239958 3.827301 3.788002 4.352247 16 H 1.099415 2.490662 3.611844 4.359245 2.731250 17 H 2.069247 3.978401 4.239807 4.761529 4.276076 18 H 2.197302 3.603471 4.097713 4.181732 3.243613 19 H 3.713833 2.219781 1.091396 2.217544 3.335754 20 H 2.573781 1.092152 2.202132 3.284876 2.227379 21 O 3.714562 2.357134 2.355129 1.406862 1.404205 22 O 3.151124 2.502214 3.513239 3.389251 1.218341 23 O 4.854137 3.520194 2.500411 1.218877 3.388452 11 12 13 14 15 11 H 0.000000 12 H 2.500154 0.000000 13 H 4.281001 2.493260 0.000000 14 H 4.754598 4.297283 2.636748 0.000000 15 H 4.826858 3.989580 2.494399 1.773682 0.000000 16 H 2.594705 4.330476 4.849757 3.789277 4.313766 17 H 3.431859 3.705042 3.717734 3.063239 2.294877 18 H 4.290934 4.911528 4.366679 2.497494 2.640435 19 H 3.814786 3.050312 2.649321 3.503472 4.439133 20 H 2.805311 3.984455 4.481991 4.110162 5.175979 21 O 5.282300 5.435672 4.194291 2.403618 4.161839 22 O 4.849845 5.979519 5.511357 3.575987 4.979850 23 O 6.018665 5.185848 3.247491 2.593422 4.016935 16 17 18 19 20 16 H 0.000000 17 H 2.808199 0.000000 18 H 2.474098 1.814263 0.000000 19 H 4.411476 4.912603 5.052100 0.000000 20 H 2.583292 4.566849 4.331870 2.668164 0.000000 21 O 3.950712 4.802426 3.729729 3.318605 3.282353 22 O 2.728934 4.596211 3.245717 4.530000 2.942218 23 O 5.485157 5.476723 4.933899 2.904805 4.473244 21 22 23 21 O 0.000000 22 O 2.228127 0.000000 23 O 2.226350 4.413902 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.249989 0.482557 -0.802562 2 6 0 2.189838 -0.921127 -0.643400 3 6 0 1.244585 -1.459869 0.197455 4 6 0 0.791100 -0.734509 1.419316 5 6 0 1.373748 0.663023 1.425619 6 6 0 1.462317 1.229187 0.050107 7 6 0 -0.278939 0.641809 -1.162135 8 6 0 -0.446264 -0.733241 -1.096374 9 6 0 -1.614643 -0.995197 -0.218100 10 6 0 -1.276575 1.244880 -0.233781 11 1 0 2.757080 0.914374 -1.672874 12 1 0 2.772596 -1.560608 -1.319334 13 1 0 1.038391 -2.541152 0.179803 14 1 0 -0.323637 -0.744129 1.546559 15 1 0 1.177156 -1.278323 2.326435 16 1 0 1.239519 2.297125 -0.086210 17 1 0 2.456933 0.528810 1.724023 18 1 0 0.898229 1.342717 2.170732 19 1 0 -0.223569 -1.457238 -1.882111 20 1 0 -0.006663 1.195934 -2.063028 21 8 0 -2.108864 0.230046 0.265416 22 8 0 -1.473077 2.364660 0.204208 23 8 0 -2.162681 -1.995030 0.212768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2282503 0.8751802 0.6824839 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8762008905 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999112 0.018312 -0.000086 0.037955 Ang= 4.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.350913891782E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9993 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 -0.007010862 0.004206514 -0.004700869 2 6 -0.009906312 -0.001860202 -0.001414199 3 6 0.006824167 0.009439815 0.005860271 4 6 0.002772047 0.002804507 0.004591300 5 6 0.002752133 0.000184098 0.002466887 6 6 -0.001122741 -0.012640774 0.006693395 7 6 0.004555256 -0.006492611 -0.017111187 8 6 -0.004333371 0.011354170 -0.016630115 9 6 0.003579672 0.005034569 0.009239366 10 6 0.002127688 -0.003446921 0.004685889 11 1 -0.001327902 -0.000896174 -0.000129026 12 1 -0.001458426 0.001152433 -0.001324789 13 1 0.000530334 0.000746652 -0.002203916 14 1 -0.001040084 -0.002115394 0.001620719 15 1 -0.001299818 0.001331496 0.001245968 16 1 -0.001602396 -0.000909117 0.001968891 17 1 0.005695250 -0.004362270 0.004460442 18 1 0.000983216 0.001163377 -0.005356202 19 1 -0.003132500 0.000888610 0.006680473 20 1 -0.004078602 -0.003793147 0.010108572 21 8 0.004389629 -0.000796218 -0.002581046 22 8 0.001366895 -0.005631904 -0.003366039 23 8 0.000736730 0.004638493 -0.004804784 ------------------------------------------------------------------- Cartesian Forces: Max 0.017111187 RMS 0.005386475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014226518 RMS 0.002699324 Search for a saddle point. Step number 14 out of a maximum of 138 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 --- -0.00261 0.00651 0.00804 0.01092 0.01416 Eigenvalues --- 0.01702 0.01766 0.01899 0.02063 0.02259 Eigenvalues --- 0.02815 0.03411 0.03445 0.03720 0.03878 Eigenvalues --- 0.03949 0.04365 0.05049 0.05543 0.05928 Eigenvalues --- 0.06420 0.06803 0.07118 0.07209 0.07805 Eigenvalues --- 0.08268 0.08541 0.08883 0.09388 0.10284 Eigenvalues --- 0.10466 0.11343 0.11858 0.14491 0.15603 Eigenvalues --- 0.15956 0.17610 0.21248 0.24908 0.24952 Eigenvalues --- 0.27168 0.29074 0.29901 0.30525 0.31310 Eigenvalues --- 0.31370 0.31455 0.31941 0.32665 0.32707 Eigenvalues --- 0.32960 0.33561 0.33575 0.33660 0.34080 Eigenvalues --- 0.34141 0.36310 0.38956 0.41353 0.42611 Eigenvalues --- 0.45019 0.97212 0.974351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D87 R21 D39 D42 D40 1 0.23777 0.22136 -0.19333 -0.19320 -0.19281 D43 D51 D38 D36 D41 1 -0.19268 0.17758 -0.17736 -0.17725 -0.17723 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03371 -0.01758 0.00528 -0.00261 2 R2 0.04357 -0.03694 -0.00022 0.00651 3 R3 -0.00174 -0.00390 -0.00886 0.00804 4 R4 0.04711 -0.03841 0.00260 0.01092 5 R5 -0.00191 -0.00525 -0.00674 0.01416 6 R6 0.02945 -0.02019 -0.00266 0.01702 7 R7 -0.31301 0.10418 -0.00126 0.01766 8 R8 0.00553 -0.00327 0.00034 0.01899 9 R9 0.00771 -0.00624 -0.00169 0.02063 10 R10 0.00895 0.00198 -0.00217 0.02259 11 R11 -0.00154 -0.00089 -0.00282 0.02815 12 R12 0.01588 -0.02338 -0.00421 0.03411 13 R13 -0.00261 -0.00648 -0.00147 0.03445 14 R14 -0.00014 0.00350 -0.00399 0.03720 15 R15 -0.28211 0.09032 -0.00284 0.03878 16 R16 0.00566 0.00058 -0.00052 0.03949 17 R17 0.06908 -0.03543 0.00082 0.04365 18 R18 0.00124 -0.01923 0.00237 0.05049 19 R19 0.01155 -0.00528 -0.00131 0.05543 20 R20 -0.00128 -0.01726 0.00218 0.05928 21 R21 0.33523 0.22136 0.00172 0.06420 22 R22 0.01161 -0.00404 0.00024 0.06803 23 R23 -0.00404 -0.01579 0.00218 0.07118 24 R24 0.00189 -0.00420 0.00212 0.07209 25 R25 -0.00205 -0.01381 0.00233 0.07805 26 R26 0.00191 -0.00508 -0.00026 0.08268 27 A1 -0.01807 0.01605 -0.00401 0.08541 28 A2 0.02590 -0.01171 0.00113 0.08883 29 A3 -0.00625 -0.00808 0.00081 0.09388 30 A4 -0.01656 0.00415 0.00015 0.10284 31 A5 0.02266 -0.00697 -0.00129 0.10466 32 A6 -0.00442 0.00154 0.00008 0.11343 33 A7 -0.02751 0.00679 -0.00143 0.11858 34 A8 0.01013 -0.02092 -0.00395 0.14491 35 A9 -0.01598 -0.00008 0.00097 0.15603 36 A10 0.11857 0.01655 -0.00209 0.15956 37 A11 -0.00319 0.00030 -0.00194 0.17610 38 A12 0.01343 -0.01610 0.00211 0.21248 39 A13 -0.00479 0.02753 -0.00035 0.24908 40 A14 0.00817 -0.00544 0.00041 0.24952 41 A15 -0.00468 -0.02077 0.00330 0.27168 42 A16 -0.00653 0.00176 0.00410 0.29074 43 A17 0.00471 -0.01119 0.00044 0.29901 44 A18 0.00350 0.00475 -0.00264 0.30525 45 A19 -0.00982 0.02952 0.00140 0.31310 46 A20 0.01057 0.01488 -0.00052 0.31370 47 A21 -0.00368 -0.02032 0.00158 0.31455 48 A22 0.00057 -0.00439 0.00270 0.31941 49 A23 0.00251 -0.01714 -0.00214 0.32665 50 A24 0.00182 0.00070 -0.00003 0.32707 51 A25 -0.03465 0.04031 0.00312 0.32960 52 A26 0.03879 0.00521 -0.00033 0.33561 53 A27 -0.01508 -0.02283 0.00009 0.33575 54 A28 0.09029 -0.02756 0.00163 0.33660 55 A29 -0.00391 -0.01210 -0.00019 0.34080 56 A30 0.00792 0.00377 0.00137 0.34141 57 A31 -0.03337 -0.03236 0.00435 0.36310 58 A32 0.01601 -0.01346 -0.00164 0.38956 59 A33 0.15737 0.00327 -0.00083 0.41353 60 A34 -0.01657 0.00255 -0.00287 0.42611 61 A35 -0.05005 0.01317 0.02848 0.45019 62 A36 -0.02582 0.00931 -0.00054 0.97212 63 A37 0.04060 0.02223 0.00766 0.97435 64 A38 -0.02524 -0.03130 0.000001000.00000 65 A39 0.12401 -0.01691 0.000001000.00000 66 A40 -0.00700 0.00139 0.000001000.00000 67 A41 0.02161 0.08250 0.000001000.00000 68 A42 -0.06566 0.00096 0.000001000.00000 69 A43 -0.00719 -0.02680 0.000001000.00000 70 A44 -0.01119 0.01113 0.000001000.00000 71 A45 0.10397 -0.08734 0.000001000.00000 72 A46 0.00649 0.00473 0.000001000.00000 73 A47 0.00624 -0.00514 0.000001000.00000 74 A48 -0.01223 -0.00945 0.000001000.00000 75 A49 0.01078 0.00623 0.000001000.00000 76 A50 0.00437 -0.00120 0.000001000.00000 77 A51 -0.01482 -0.00626 0.000001000.00000 78 A52 -0.14570 -0.04514 0.000001000.00000 79 A53 0.00649 -0.00943 0.000001000.00000 80 D1 -0.02814 -0.05044 0.000001000.00000 81 D2 -0.01856 -0.05794 0.000001000.00000 82 D3 -0.03653 -0.02781 0.000001000.00000 83 D4 -0.02695 -0.03531 0.000001000.00000 84 D5 0.13127 -0.01675 0.000001000.00000 85 D6 0.01922 0.00546 0.000001000.00000 86 D7 -0.01724 -0.00321 0.000001000.00000 87 D8 0.14355 -0.04038 0.000001000.00000 88 D9 0.03149 -0.01818 0.000001000.00000 89 D10 -0.00497 -0.02684 0.000001000.00000 90 D11 -0.15080 0.01748 0.000001000.00000 91 D12 -0.00827 0.02479 0.000001000.00000 92 D13 0.01089 -0.00673 0.000001000.00000 93 D14 -0.16347 0.02603 0.000001000.00000 94 D15 -0.02095 0.03335 0.000001000.00000 95 D16 -0.00179 0.00182 0.000001000.00000 96 D17 0.19138 0.09173 0.000001000.00000 97 D18 0.18512 0.11189 0.000001000.00000 98 D19 0.19117 0.10156 0.000001000.00000 99 D20 0.11003 0.10517 0.000001000.00000 100 D21 0.10377 0.12533 0.000001000.00000 101 D22 0.10982 0.11500 0.000001000.00000 102 D23 0.03451 0.11476 0.000001000.00000 103 D24 0.02825 0.13492 0.000001000.00000 104 D25 0.03430 0.12459 0.000001000.00000 105 D26 -0.01940 0.01933 0.000001000.00000 106 D27 -0.01554 0.02215 0.000001000.00000 107 D28 -0.03121 0.02007 0.000001000.00000 108 D29 -0.03424 0.02519 0.000001000.00000 109 D30 -0.03039 0.02801 0.000001000.00000 110 D31 -0.04605 0.02593 0.000001000.00000 111 D32 -0.00725 0.02643 0.000001000.00000 112 D33 -0.00339 0.02925 0.000001000.00000 113 D34 -0.01905 0.02717 0.000001000.00000 114 D35 -0.08400 -0.16129 0.000001000.00000 115 D36 -0.08592 -0.17725 0.000001000.00000 116 D37 -0.09288 -0.17673 0.000001000.00000 117 D38 -0.08604 -0.17736 0.000001000.00000 118 D39 -0.08796 -0.19333 0.000001000.00000 119 D40 -0.09492 -0.19281 0.000001000.00000 120 D41 -0.08958 -0.17723 0.000001000.00000 121 D42 -0.09150 -0.19320 0.000001000.00000 122 D43 -0.09846 -0.19268 0.000001000.00000 123 D44 0.00832 -0.08632 0.000001000.00000 124 D45 0.00314 -0.05191 0.000001000.00000 125 D46 0.00761 -0.06153 0.000001000.00000 126 D47 -0.07581 0.13959 0.000001000.00000 127 D48 -0.00144 0.15023 0.000001000.00000 128 D49 0.06490 0.13066 0.000001000.00000 129 D50 -0.06744 0.16694 0.000001000.00000 130 D51 0.00693 0.17758 0.000001000.00000 131 D52 0.07327 0.15801 0.000001000.00000 132 D53 -0.06365 0.15658 0.000001000.00000 133 D54 0.01072 0.16722 0.000001000.00000 134 D55 0.07707 0.14765 0.000001000.00000 135 D56 -0.00036 0.01037 0.000001000.00000 136 D57 -0.01883 0.00086 0.000001000.00000 137 D58 -0.01714 0.00839 0.000001000.00000 138 D59 0.00864 -0.03150 0.000001000.00000 139 D60 -0.00983 -0.04100 0.000001000.00000 140 D61 -0.00814 -0.03347 0.000001000.00000 141 D62 -0.01504 -0.01248 0.000001000.00000 142 D63 -0.03351 -0.02198 0.000001000.00000 143 D64 -0.03182 -0.01445 0.000001000.00000 144 D65 0.00916 -0.02431 0.000001000.00000 145 D66 -0.00496 -0.04953 0.000001000.00000 146 D67 -0.15966 -0.02096 0.000001000.00000 147 D68 0.01079 0.00210 0.000001000.00000 148 D69 -0.00333 -0.02312 0.000001000.00000 149 D70 -0.00434 -0.02316 0.000001000.00000 150 D71 -0.15804 0.00544 0.000001000.00000 151 D72 0.16460 -0.04031 0.000001000.00000 152 D73 0.15048 -0.06554 0.000001000.00000 153 D74 0.14947 -0.06557 0.000001000.00000 154 D75 -0.00423 -0.03697 0.000001000.00000 155 D76 0.03562 0.08915 0.000001000.00000 156 D77 0.04170 0.06393 0.000001000.00000 157 D78 0.00238 0.05036 0.000001000.00000 158 D79 0.00847 0.02513 0.000001000.00000 159 D80 -0.14988 0.09131 0.000001000.00000 160 D81 -0.14379 0.06609 0.000001000.00000 161 D82 0.03476 0.00071 0.000001000.00000 162 D83 0.02744 0.15720 0.000001000.00000 163 D84 0.00267 -0.01151 0.000001000.00000 164 D85 -0.00465 0.14497 0.000001000.00000 165 D86 0.03222 0.08129 0.000001000.00000 166 D87 0.02490 0.23777 0.000001000.00000 167 D88 0.16202 -0.03370 0.000001000.00000 168 D89 0.15470 0.12278 0.000001000.00000 169 D90 -0.00175 0.09269 0.000001000.00000 170 D91 0.02037 0.14305 0.000001000.00000 171 D92 0.10020 0.10360 0.000001000.00000 172 D93 -0.00111 0.04325 0.000001000.00000 173 D94 0.00544 -0.07942 0.000001000.00000 174 D95 0.00077 -0.05768 0.000001000.00000 175 D96 -0.00464 -0.03783 0.000001000.00000 RFO step: Lambda0=4.132649144D-03 Lambda=-1.08728677D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.05918591 RMS(Int)= 0.00314907 Iteration 2 RMS(Cart)= 0.00312380 RMS(Int)= 0.00092806 Iteration 3 RMS(Cart)= 0.00001495 RMS(Int)= 0.00092793 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67199 0.00505 0.00000 0.04297 0.04334 2.71533 R2 2.60818 0.01120 0.00000 0.02541 0.02563 2.63381 R3 2.07100 0.00159 0.00000 0.00695 0.00695 2.07794 R4 2.59848 0.01205 0.00000 0.03246 0.03262 2.63110 R5 2.07477 0.00177 0.00000 0.00752 0.00752 2.08229 R6 2.81863 0.00476 0.00000 0.02051 0.02039 2.83903 R7 4.25123 0.00430 0.00000 0.03293 0.03305 4.28428 R8 2.08042 0.00095 0.00000 0.00483 0.00483 2.08524 R9 2.86131 0.00601 0.00000 0.01358 0.01395 2.87526 R10 2.12030 0.00032 0.00000 -0.00136 -0.00050 2.11981 R11 2.12763 0.00115 0.00000 0.00152 0.00152 2.12915 R12 2.81589 0.00816 0.00000 0.02484 0.02505 2.84094 R13 2.13827 0.00161 0.00000 0.00623 0.00623 2.14450 R14 2.10711 -0.00013 0.00000 0.00037 0.00037 2.10748 R15 4.16020 0.00648 0.00000 0.07300 0.07250 4.23269 R16 2.07759 0.00009 0.00000 0.00035 0.00035 2.07794 R17 2.62058 0.01423 0.00000 0.02579 0.02519 2.64578 R18 2.81614 0.00618 0.00000 0.02799 0.02721 2.84336 R19 2.06387 0.00138 0.00000 0.00559 0.00559 2.06946 R20 2.80616 0.00612 0.00000 0.02627 0.02716 2.83332 R21 4.99984 0.00217 0.00000 -0.18846 -0.18880 4.81104 R22 2.06244 0.00115 0.00000 0.00462 0.00462 2.06706 R23 2.65858 0.00735 0.00000 0.02244 0.02288 2.68146 R24 2.30334 0.00469 0.00000 0.00479 0.00479 2.30813 R25 2.65356 0.00657 0.00000 0.02128 0.02061 2.67418 R26 2.30233 0.00549 0.00000 0.00612 0.00612 2.30845 A1 2.02997 0.00012 0.00000 -0.00022 -0.00064 2.02933 A2 2.09466 0.00025 0.00000 0.00073 0.00075 2.09541 A3 2.14305 -0.00030 0.00000 0.00465 0.00461 2.14766 A4 2.07948 -0.00020 0.00000 -0.00050 -0.00076 2.07872 A5 2.07869 0.00048 0.00000 0.00008 0.00018 2.07887 A6 2.10964 -0.00022 0.00000 0.00248 0.00260 2.11224 A7 2.11695 -0.00006 0.00000 0.00245 0.00221 2.11916 A8 1.60924 -0.00110 0.00000 0.01979 0.01972 1.62896 A9 2.09874 -0.00006 0.00000 0.00641 0.00656 2.10530 A10 1.65644 0.00033 0.00000 -0.04015 -0.04079 1.61565 A11 2.01954 0.00075 0.00000 -0.00018 -0.00048 2.01906 A12 1.73883 -0.00114 0.00000 -0.00710 -0.00660 1.73223 A13 1.91269 0.00250 0.00000 -0.00383 -0.00576 1.90693 A14 1.97229 -0.00259 0.00000 0.00305 0.00280 1.97509 A15 1.89744 0.00038 0.00000 0.00871 0.00972 1.90716 A16 1.97116 -0.00075 0.00000 -0.01271 -0.01095 1.96020 A17 1.88653 -0.00062 0.00000 0.00748 0.00749 1.89401 A18 1.81847 0.00107 0.00000 -0.00123 -0.00184 1.81664 A19 1.94950 -0.00005 0.00000 -0.00387 -0.00389 1.94561 A20 1.83380 -0.00006 0.00000 -0.01230 -0.01267 1.82114 A21 1.98374 0.00025 0.00000 0.01046 0.01086 1.99460 A22 1.80452 0.00179 0.00000 0.01017 0.01046 1.81498 A23 1.99390 -0.00071 0.00000 0.00015 -0.00019 1.99371 A24 1.88002 -0.00107 0.00000 -0.00614 -0.00612 1.87390 A25 1.98086 0.00131 0.00000 -0.00166 -0.00220 1.97865 A26 1.53766 -0.00129 0.00000 -0.00195 -0.00186 1.53581 A27 2.17065 -0.00036 0.00000 0.01471 0.01466 2.18532 A28 1.93897 -0.00153 0.00000 -0.04782 -0.04834 1.89063 A29 2.06177 -0.00003 0.00000 0.00351 0.00321 2.06498 A30 1.60141 0.00032 0.00000 0.00788 0.00772 1.60913 A31 1.91122 -0.00002 0.00000 0.03575 0.03541 1.94662 A32 1.64937 0.00168 0.00000 0.04163 0.04065 1.69003 A33 1.69276 -0.00353 0.00000 -0.09341 -0.09269 1.60007 A34 1.86601 -0.00018 0.00000 0.00134 0.00021 1.86623 A35 2.18009 0.00148 0.00000 0.01187 0.01173 2.19182 A36 2.06626 0.00008 0.00000 0.00443 0.00517 2.07142 A37 1.83056 -0.00040 0.00000 -0.03020 -0.03042 1.80014 A38 1.76627 0.00095 0.00000 0.04509 0.04434 1.81061 A39 1.61724 -0.00208 0.00000 -0.04658 -0.04572 1.57152 A40 1.87329 -0.00047 0.00000 0.00272 0.00418 1.87747 A41 1.61667 -0.00098 0.00000 -0.07232 -0.07354 1.54313 A42 2.21306 0.00089 0.00000 0.01403 0.01216 2.22522 A43 0.98235 0.00151 0.00000 0.04775 0.04975 1.03211 A44 2.05933 0.00059 0.00000 0.00555 0.00499 2.06432 A45 2.35600 -0.00135 0.00000 0.02285 0.02176 2.37776 A46 1.90291 -0.00122 0.00000 -0.01039 -0.01353 1.88938 A47 2.35682 0.00007 0.00000 0.00693 0.00119 2.35801 A48 2.02078 0.00130 0.00000 0.01597 0.01017 2.03095 A49 1.90264 -0.00121 0.00000 -0.01237 -0.01327 1.88936 A50 2.35162 0.00015 0.00000 0.00365 0.00388 2.35550 A51 2.02734 0.00113 0.00000 0.01040 0.01062 2.03796 A52 1.50347 0.00257 0.00000 0.06161 0.06076 1.56424 A53 1.87446 0.00307 0.00000 0.01240 0.01284 1.88730 D1 0.15105 -0.00036 0.00000 0.03362 0.03331 0.18436 D2 3.10683 -0.00002 0.00000 0.04620 0.04613 -3.13023 D3 -2.80750 -0.00075 0.00000 0.00301 0.00274 -2.80476 D4 0.14828 -0.00041 0.00000 0.01559 0.01556 0.16383 D5 0.63814 -0.00229 0.00000 -0.04085 -0.04132 0.59682 D6 -1.32057 -0.00020 0.00000 0.01286 0.01285 -1.30772 D7 -2.90580 0.00028 0.00000 0.00498 0.00505 -2.90075 D8 -2.69204 -0.00182 0.00000 -0.00978 -0.01021 -2.70225 D9 1.63243 0.00027 0.00000 0.04393 0.04396 1.67639 D10 0.04720 0.00075 0.00000 0.03605 0.03616 0.08336 D11 -0.56438 0.00201 0.00000 0.03110 0.03164 -0.53274 D12 1.13029 0.00171 0.00000 -0.00361 -0.00392 1.12637 D13 2.91899 -0.00030 0.00000 0.00116 0.00161 2.92060 D14 2.76642 0.00159 0.00000 0.01856 0.01884 2.78526 D15 -1.82210 0.00128 0.00000 -0.01615 -0.01672 -1.83881 D16 -0.03340 -0.00072 0.00000 -0.01139 -0.01119 -0.04459 D17 0.13498 -0.00081 0.00000 -0.08137 -0.08144 0.05353 D18 2.34993 -0.00179 0.00000 -0.09898 -0.09837 2.25155 D19 -1.92347 -0.00172 0.00000 -0.09328 -0.09284 -2.01631 D20 -1.53330 0.00029 0.00000 -0.08021 -0.07971 -1.61302 D21 0.68165 -0.00068 0.00000 -0.09782 -0.09664 0.58500 D22 2.69144 -0.00061 0.00000 -0.09212 -0.09111 2.60033 D23 2.94943 0.00125 0.00000 -0.05151 -0.05153 2.89790 D24 -1.11881 0.00028 0.00000 -0.06912 -0.06846 -1.18727 D25 0.89098 0.00035 0.00000 -0.06342 -0.06293 0.82805 D26 -1.01407 -0.00103 0.00000 -0.02513 -0.02502 -1.03909 D27 -2.96049 -0.00074 0.00000 -0.03489 -0.03511 -2.99560 D28 1.24192 -0.00098 0.00000 -0.03623 -0.03477 1.20715 D29 1.10944 -0.00120 0.00000 -0.02413 -0.02466 1.08479 D30 -0.83697 -0.00091 0.00000 -0.03389 -0.03475 -0.87172 D31 -2.91775 -0.00114 0.00000 -0.03523 -0.03441 -2.95216 D32 -3.12921 -0.00056 0.00000 -0.03504 -0.03514 3.11884 D33 1.20756 -0.00027 0.00000 -0.04480 -0.04523 1.16233 D34 -0.87322 -0.00050 0.00000 -0.04614 -0.04489 -0.91811 D35 0.61803 -0.00186 0.00000 0.07616 0.07634 0.69437 D36 -1.32670 -0.00389 0.00000 0.07259 0.07260 -1.25410 D37 2.90539 -0.00268 0.00000 0.08229 0.08237 2.98776 D38 -1.59756 0.00015 0.00000 0.08487 0.08538 -1.51218 D39 2.74090 -0.00188 0.00000 0.08130 0.08164 2.82254 D40 0.68980 -0.00067 0.00000 0.09100 0.09141 0.78122 D41 2.68326 -0.00036 0.00000 0.08881 0.08913 2.77239 D42 0.73853 -0.00239 0.00000 0.08525 0.08538 0.82392 D43 -1.31256 -0.00118 0.00000 0.09494 0.09516 -1.21740 D44 -0.56449 0.00030 0.00000 0.04802 0.05096 -0.51353 D45 1.61915 0.00097 0.00000 0.03492 0.03657 1.65572 D46 -2.62108 0.00050 0.00000 0.03676 0.03896 -2.58212 D47 -1.04231 0.00371 0.00000 -0.02112 -0.02061 -1.06292 D48 0.65782 0.00202 0.00000 -0.04752 -0.04680 0.61102 D49 2.47454 0.00142 0.00000 -0.06677 -0.06650 2.40804 D50 0.92084 0.00456 0.00000 -0.03159 -0.03140 0.88944 D51 2.62097 0.00288 0.00000 -0.05799 -0.05759 2.56339 D52 -1.84550 0.00227 0.00000 -0.07724 -0.07728 -1.92278 D53 2.95872 0.00404 0.00000 -0.03256 -0.03231 2.92642 D54 -1.62433 0.00236 0.00000 -0.05895 -0.05850 -1.68283 D55 0.19238 0.00175 0.00000 -0.07821 -0.07819 0.11419 D56 1.10018 0.00006 0.00000 -0.03434 -0.03466 1.06552 D57 3.01524 0.00054 0.00000 -0.00852 -0.00797 3.00727 D58 -1.18491 0.00038 0.00000 -0.01118 -0.01142 -1.19633 D59 -0.89828 -0.00062 0.00000 -0.02508 -0.02561 -0.92389 D60 1.01678 -0.00013 0.00000 0.00074 0.00107 1.01786 D61 3.09982 -0.00030 0.00000 -0.00192 -0.00237 3.09745 D62 -3.01288 -0.00033 0.00000 -0.01980 -0.02016 -3.03304 D63 -1.09782 0.00016 0.00000 0.00602 0.00653 -1.09129 D64 0.98521 -0.00001 0.00000 0.00337 0.00309 0.98830 D65 -0.02297 0.00048 0.00000 0.03739 0.03743 0.01446 D66 1.84569 0.00120 0.00000 0.07624 0.07563 1.92132 D67 -1.85555 0.00318 0.00000 0.11850 0.11818 -1.73737 D68 -1.78977 -0.00133 0.00000 -0.02369 -0.02312 -1.81289 D69 0.07888 -0.00061 0.00000 0.01516 0.01509 0.09397 D70 -0.88814 -0.00195 0.00000 -0.00987 -0.00981 -0.89795 D71 2.66083 0.00136 0.00000 0.05742 0.05764 2.71847 D72 1.96434 -0.00346 0.00000 -0.05261 -0.05231 1.91203 D73 -2.45018 -0.00274 0.00000 -0.01377 -0.01411 -2.46429 D74 2.86598 -0.00408 0.00000 -0.03880 -0.03900 2.82698 D75 0.13176 -0.00076 0.00000 0.02850 0.02844 0.16021 D76 -2.05686 -0.00054 0.00000 -0.11089 -0.11030 -2.16716 D77 1.01959 0.00081 0.00000 -0.07625 -0.07603 0.94356 D78 -0.10274 0.00001 0.00000 -0.05754 -0.05702 -0.15976 D79 2.97371 0.00137 0.00000 -0.02290 -0.02275 2.95097 D80 2.47325 0.00256 0.00000 -0.02767 -0.02733 2.44592 D81 -0.73348 0.00391 0.00000 0.00697 0.00694 -0.72654 D82 1.88243 0.00100 0.00000 0.01853 0.01848 1.90091 D83 -1.17424 -0.00141 0.00000 -0.18027 -0.18018 -1.35442 D84 -0.03112 0.00121 0.00000 0.03262 0.03242 0.00130 D85 -3.08780 -0.00120 0.00000 -0.16617 -0.16624 3.02915 D86 1.38861 0.00093 0.00000 -0.04146 -0.04146 1.34715 D87 -1.66807 -0.00148 0.00000 -0.24025 -0.24011 -1.90818 D88 -2.67044 -0.00072 0.00000 -0.00858 -0.00827 -2.67871 D89 0.55607 -0.00313 0.00000 -0.20738 -0.20692 0.34914 D90 -1.43931 0.00038 0.00000 -0.05871 -0.05852 -1.49783 D91 2.93902 0.00055 0.00000 -0.10321 -0.10171 2.83731 D92 1.23710 -0.00246 0.00000 -0.14318 -0.14536 1.09175 D93 -0.03363 -0.00124 0.00000 -0.06887 -0.06910 -0.10273 D94 3.04135 0.00061 0.00000 0.08688 0.08704 3.12839 D95 0.08243 0.00092 0.00000 0.07783 0.07804 0.16047 D96 -3.00763 -0.00013 0.00000 0.05052 0.05097 -2.95666 Item Value Threshold Converged? Maximum Force 0.014227 0.000450 NO RMS Force 0.002699 0.000300 NO Maximum Displacement 0.393909 0.001800 NO RMS Displacement 0.059637 0.001200 NO Predicted change in Energy=-3.551888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152109 -1.600865 1.249875 2 6 0 0.215473 -0.176112 1.425154 3 6 0 1.440535 0.469926 1.282282 4 6 0 2.732784 -0.218095 1.619579 5 6 0 2.444397 -1.654783 2.029194 6 6 0 1.373465 -2.267575 1.170307 7 6 0 1.589444 -1.460118 -0.907738 8 6 0 1.613642 -0.060263 -0.915188 9 6 0 3.004948 0.366469 -1.275964 10 6 0 3.002833 -1.923902 -1.133957 11 1 0 -0.811662 -2.087948 1.042471 12 1 0 -0.722622 0.396455 1.504729 13 1 0 1.490419 1.569472 1.203904 14 1 0 3.494225 -0.154077 0.798338 15 1 0 3.220077 0.310432 2.487136 16 1 0 1.509135 -3.303464 0.827315 17 1 0 1.958295 -1.563734 3.050580 18 1 0 3.353932 -2.288965 2.148748 19 1 0 0.787397 0.618734 -1.144914 20 1 0 0.766704 -2.085138 -1.270659 21 8 0 3.788488 -0.798865 -1.479764 22 8 0 3.581724 -2.996953 -1.058481 23 8 0 3.547393 1.433874 -1.517310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436891 0.000000 3 C 2.439112 1.392321 0.000000 4 C 2.951036 2.525157 1.502348 0.000000 5 C 2.421741 2.742159 2.465767 1.521520 0.000000 6 C 1.393751 2.404186 2.740611 2.499993 1.503362 7 C 2.596350 2.996473 2.922915 3.039273 3.065030 8 C 3.032661 2.728645 2.267144 2.775326 3.449933 9 C 4.288235 3.920664 3.000453 2.966473 3.914556 10 C 3.730098 4.168116 3.742913 3.250333 3.223321 11 H 1.099601 2.203762 3.416522 4.048766 3.429749 12 H 2.195311 1.101902 2.175805 3.511508 3.809547 13 H 3.441543 2.172902 1.103463 2.216224 3.462224 14 H 3.669716 3.338203 2.200278 1.121753 2.206641 15 H 3.820510 3.223690 2.154966 1.126698 2.161819 16 H 2.217864 3.436757 3.801338 3.412404 2.244410 17 H 2.550730 2.757704 2.744217 2.111478 1.134818 18 H 3.396045 3.851969 3.467468 2.225837 1.115228 19 H 3.326443 2.750296 2.517939 3.482418 4.241402 20 H 2.639193 3.348977 3.674222 3.962928 3.726781 21 O 4.617075 4.646806 3.840782 3.325317 3.853824 22 O 4.363465 5.045516 4.699267 3.951552 3.553684 23 O 5.328687 4.727774 3.633973 3.637673 4.830537 6 7 8 9 10 6 C 0.000000 7 C 2.239845 0.000000 8 C 3.046179 1.400084 0.000000 9 C 3.947679 2.340014 1.499330 0.000000 10 C 2.842988 1.504639 2.334708 2.294770 0.000000 11 H 2.196221 3.156389 3.718338 5.095667 4.394783 12 H 3.406241 3.822631 3.394513 4.650584 5.121107 13 H 3.838976 3.694219 2.676148 3.144958 4.467286 14 H 3.017094 2.871346 2.545892 2.193876 2.665991 15 H 3.433677 4.161608 3.780721 3.769661 4.260488 16 H 1.099598 2.532742 3.683150 4.486608 2.825051 17 H 2.091134 3.976816 4.255176 4.851819 4.327947 18 H 2.209084 3.625260 4.169344 4.347618 3.321550 19 H 3.746266 2.240794 1.093843 2.235698 3.372429 20 H 2.521856 1.095108 2.223462 3.319660 2.246098 21 O 3.874573 2.366487 2.365213 1.418969 1.415113 22 O 3.221164 2.520667 3.538083 3.419441 1.221577 23 O 5.064580 3.546876 2.516821 1.221412 3.423180 11 12 13 14 15 11 H 0.000000 12 H 2.528611 0.000000 13 H 4.324622 2.522699 0.000000 14 H 4.726534 4.310902 2.674013 0.000000 15 H 4.908585 4.064160 2.494711 1.772841 0.000000 16 H 2.628663 4.373675 4.887501 3.722910 4.329269 17 H 3.461209 3.663238 3.666891 3.069007 2.328532 18 H 4.314676 4.923874 4.387818 2.530027 2.624746 19 H 3.829852 3.057806 2.629656 3.420583 4.382325 20 H 2.800325 4.009885 4.472516 3.930536 5.087123 21 O 5.402294 5.539503 4.253494 2.385810 4.158115 22 O 4.954001 6.050840 5.508555 3.396671 4.862200 23 O 6.160931 5.333103 3.413874 2.808316 4.171911 16 17 18 19 20 16 H 0.000000 17 H 2.858550 0.000000 18 H 2.485692 1.813026 0.000000 19 H 4.449071 4.871995 5.088225 0.000000 20 H 2.537128 4.512744 4.292743 2.706873 0.000000 21 O 4.097691 4.945567 3.946560 3.335904 3.290805 22 O 2.818830 4.644784 3.292333 4.570441 2.966608 23 O 5.665168 5.690035 5.228474 2.901846 4.491827 21 22 23 21 O 0.000000 22 O 2.247626 0.000000 23 O 2.246032 4.454652 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.319558 0.314763 -0.873351 2 6 0 2.179297 -1.087778 -0.594312 3 6 0 1.200545 -1.504983 0.303764 4 6 0 0.767084 -0.635296 1.449541 5 6 0 1.496790 0.697570 1.371942 6 6 0 1.607918 1.182421 -0.046743 7 6 0 -0.248993 0.579408 -1.144541 8 6 0 -0.500509 -0.791741 -1.014433 9 6 0 -1.713305 -0.949147 -0.147057 10 6 0 -1.225844 1.290968 -0.248225 11 1 0 2.841478 0.645891 -1.782788 12 1 0 2.730040 -1.815017 -1.212367 13 1 0 0.928288 -2.571383 0.383131 14 1 0 -0.345797 -0.508588 1.510929 15 1 0 1.039979 -1.136656 2.420940 16 1 0 1.431850 2.248869 -0.248747 17 1 0 2.565695 0.450180 1.661861 18 1 0 1.126286 1.465775 2.090497 19 1 0 -0.273526 -1.581740 -1.736148 20 1 0 0.088887 1.081475 -2.057245 21 8 0 -2.165086 0.343745 0.224149 22 8 0 -1.351787 2.437859 0.153059 23 8 0 -2.411680 -1.888594 0.201596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2316873 0.8341604 0.6524782 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1487147751 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999293 0.025186 -0.000978 0.027906 Ang= 4.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.344900055699E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9993 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 0.015022525 0.012096979 -0.002277757 2 6 0.012357593 -0.008736039 -0.006590418 3 6 -0.008219048 -0.007285154 0.010730991 4 6 -0.004452180 -0.000334706 0.004628572 5 6 -0.006818122 0.002900304 -0.001359319 6 6 -0.011290704 0.007816942 0.014082186 7 6 0.013661695 0.011044977 -0.019812553 8 6 0.003677965 -0.009325037 -0.014301978 9 6 -0.004463983 -0.007186640 -0.006412638 10 6 -0.003070617 0.006501308 0.001774816 11 1 0.002460573 0.001459283 -0.000411724 12 1 0.002411107 -0.001205002 -0.002200481 13 1 -0.000606094 -0.002457309 -0.001183723 14 1 -0.001510988 -0.001678896 0.002275531 15 1 -0.002985495 0.000365864 0.000710351 16 1 -0.002677454 0.001258005 0.002455726 17 1 0.005398615 -0.005098187 0.002020590 18 1 0.000542038 0.001918129 -0.006584746 19 1 -0.000213117 -0.001460467 0.005692721 20 1 -0.000799559 -0.000838567 0.009263629 21 8 -0.002890041 0.000652107 0.007267809 22 8 -0.003343451 0.005963731 -0.003490541 23 8 -0.002191258 -0.006371626 0.003722956 ------------------------------------------------------------------- Cartesian Forces: Max 0.019812553 RMS 0.006610429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017082459 RMS 0.003433540 Search for a saddle point. Step number 15 out of a maximum of 138 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 --- -0.00403 0.00489 0.00658 0.01212 0.01479 Eigenvalues --- 0.01719 0.01761 0.01916 0.02171 0.02248 Eigenvalues --- 0.02786 0.03354 0.03395 0.03728 0.03874 Eigenvalues --- 0.03963 0.04387 0.05028 0.05501 0.05938 Eigenvalues --- 0.06386 0.06725 0.07154 0.07276 0.07848 Eigenvalues --- 0.08226 0.08539 0.08854 0.09176 0.10263 Eigenvalues --- 0.10421 0.11568 0.12131 0.14726 0.15688 Eigenvalues --- 0.16007 0.17575 0.21370 0.24832 0.24994 Eigenvalues --- 0.27385 0.29089 0.29911 0.30284 0.31312 Eigenvalues --- 0.31371 0.31460 0.32028 0.32666 0.32712 Eigenvalues --- 0.32969 0.33434 0.33573 0.33624 0.34080 Eigenvalues --- 0.34157 0.36459 0.39165 0.41335 0.42588 Eigenvalues --- 0.47454 0.97212 0.975791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D92 D67 D87 R21 R15 1 0.26342 -0.20537 0.19882 0.19477 -0.18766 D91 D89 D86 D18 D71 1 0.17454 0.16319 0.16237 0.15983 -0.15056 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03280 -0.00480 -0.00357 -0.00403 2 R2 0.03980 0.04539 0.01192 0.00489 3 R3 -0.00181 0.00495 -0.00011 0.00658 4 R4 0.04248 0.04722 0.00565 0.01212 5 R5 -0.00185 0.00513 -0.00011 0.01479 6 R6 0.02789 0.01022 0.00285 0.01719 7 R7 -0.30070 -0.12896 -0.00119 0.01761 8 R8 0.00486 0.00475 -0.00157 0.01916 9 R9 0.00649 0.01369 -0.00292 0.02171 10 R10 0.00854 0.00167 -0.00004 0.02248 11 R11 -0.00123 0.00226 -0.00411 0.02786 12 R12 0.01320 0.01180 -0.00343 0.03354 13 R13 -0.00204 -0.00080 -0.00119 0.03395 14 R14 -0.00062 0.00391 0.00270 0.03728 15 R15 -0.26727 -0.18766 -0.00382 0.03874 16 R16 0.00493 0.00725 -0.00133 0.03963 17 R17 0.06704 0.05173 -0.00055 0.04387 18 R18 -0.00071 0.01356 -0.00322 0.05028 19 R19 0.01076 0.00377 -0.00202 0.05501 20 R20 -0.00337 0.01662 0.00019 0.05938 21 R21 0.37799 0.19477 -0.00108 0.06386 22 R22 0.01078 0.00423 0.00040 0.06725 23 R23 -0.00425 0.01143 -0.00363 0.07154 24 R24 0.00202 0.00804 0.00113 0.07276 25 R25 -0.00255 0.01193 0.00425 0.07848 26 R26 0.00200 0.00686 0.00000 0.08226 27 A1 -0.01853 -0.00751 0.00208 0.08539 28 A2 0.02402 0.01284 0.00269 0.08854 29 A3 -0.00514 -0.00935 -0.00032 0.09176 30 A4 -0.01579 -0.00531 0.00044 0.10263 31 A5 0.02071 0.01053 -0.00087 0.10421 32 A6 -0.00453 -0.00625 0.00196 0.11568 33 A7 -0.02327 -0.00955 -0.00067 0.12131 34 A8 0.00314 -0.00563 -0.00498 0.14726 35 A9 -0.01581 -0.00841 -0.00147 0.15688 36 A10 0.12500 0.05081 0.00045 0.16007 37 A11 -0.00110 -0.00143 -0.00459 0.17575 38 A12 0.00729 0.02061 0.00581 0.21370 39 A13 -0.00311 0.02151 -0.00055 0.24832 40 A14 0.01139 -0.02019 -0.00072 0.24994 41 A15 -0.00722 -0.00667 0.00017 0.27385 42 A16 -0.00856 0.01090 0.00332 0.29089 43 A17 0.00409 -0.00760 -0.00068 0.29911 44 A18 0.00344 0.00039 0.00175 0.30284 45 A19 -0.01408 0.01244 -0.00040 0.31312 46 A20 0.00926 0.01261 -0.00100 0.31371 47 A21 -0.00091 -0.01494 -0.00115 0.31460 48 A22 -0.00295 -0.00357 -0.00746 0.32028 49 A23 0.00785 -0.00656 -0.00027 0.32666 50 A24 0.00177 0.00266 -0.00235 0.32712 51 A25 -0.03446 -0.00009 0.00020 0.32969 52 A26 0.03207 0.01155 0.00309 0.33434 53 A27 -0.01280 -0.01849 -0.00017 0.33573 54 A28 0.10283 0.06041 -0.00241 0.33624 55 A29 0.00216 -0.01236 0.00005 0.34080 56 A30 -0.00260 0.01644 -0.00319 0.34157 57 A31 -0.03844 -0.03299 -0.00397 0.36459 58 A32 0.00636 -0.03617 0.00664 0.39165 59 A33 0.16947 0.12658 0.00040 0.41335 60 A34 -0.01631 0.00146 -0.00369 0.42588 61 A35 -0.04624 -0.02460 -0.03680 0.47454 62 A36 -0.02476 -0.01883 -0.00024 0.97212 63 A37 0.04285 0.04341 -0.01105 0.97579 64 A38 -0.03813 -0.03888 0.000001000.00000 65 A39 0.12840 0.06896 0.000001000.00000 66 A40 -0.00684 -0.00668 0.000001000.00000 67 A41 0.02346 0.12084 0.000001000.00000 68 A42 -0.05785 -0.02138 0.000001000.00000 69 A43 -0.01968 -0.07911 0.000001000.00000 70 A44 -0.01103 -0.01460 0.000001000.00000 71 A45 0.11034 -0.02046 0.000001000.00000 72 A46 0.00666 0.00112 0.000001000.00000 73 A47 0.00786 0.00126 0.000001000.00000 74 A48 -0.01459 0.00073 0.000001000.00000 75 A49 0.01079 0.00060 0.000001000.00000 76 A50 0.00597 -0.00150 0.000001000.00000 77 A51 -0.01668 0.00091 0.000001000.00000 78 A52 -0.15241 -0.08417 0.000001000.00000 79 A53 0.00540 0.01158 0.000001000.00000 80 D1 -0.02426 -0.05364 0.000001000.00000 81 D2 -0.02221 -0.06087 0.000001000.00000 82 D3 -0.02609 -0.02442 0.000001000.00000 83 D4 -0.02404 -0.03165 0.000001000.00000 84 D5 0.13407 0.07240 0.000001000.00000 85 D6 0.01106 0.00110 0.000001000.00000 86 D7 -0.00862 -0.02752 0.000001000.00000 87 D8 0.13869 0.04435 0.000001000.00000 88 D9 0.01569 -0.02695 0.000001000.00000 89 D10 -0.00399 -0.05557 0.000001000.00000 90 D11 -0.15236 -0.06337 0.000001000.00000 91 D12 -0.00588 -0.00811 0.000001000.00000 92 D13 0.00159 0.01105 0.000001000.00000 93 D14 -0.15699 -0.05771 0.000001000.00000 94 D15 -0.01051 -0.00245 0.000001000.00000 95 D16 -0.00305 0.01671 0.000001000.00000 96 D17 0.18256 0.14363 0.000001000.00000 97 D18 0.17730 0.15983 0.000001000.00000 98 D19 0.18367 0.14410 0.000001000.00000 99 D20 0.10402 0.11985 0.000001000.00000 100 D21 0.09877 0.13604 0.000001000.00000 101 D22 0.10514 0.12032 0.000001000.00000 102 D23 0.03352 0.07159 0.000001000.00000 103 D24 0.02827 0.08778 0.000001000.00000 104 D25 0.03464 0.07205 0.000001000.00000 105 D26 -0.02088 0.06558 0.000001000.00000 106 D27 -0.01541 0.07093 0.000001000.00000 107 D28 -0.03474 0.07209 0.000001000.00000 108 D29 -0.03198 0.06037 0.000001000.00000 109 D30 -0.02651 0.06572 0.000001000.00000 110 D31 -0.04583 0.06688 0.000001000.00000 111 D32 -0.00658 0.07200 0.000001000.00000 112 D33 -0.00112 0.07736 0.000001000.00000 113 D34 -0.02044 0.07852 0.000001000.00000 114 D35 -0.07010 -0.11949 0.000001000.00000 115 D36 -0.06547 -0.12734 0.000001000.00000 116 D37 -0.07304 -0.13088 0.000001000.00000 117 D38 -0.07631 -0.11763 0.000001000.00000 118 D39 -0.07168 -0.12548 0.000001000.00000 119 D40 -0.07925 -0.12902 0.000001000.00000 120 D41 -0.07821 -0.11957 0.000001000.00000 121 D42 -0.07358 -0.12742 0.000001000.00000 122 D43 -0.08114 -0.13095 0.000001000.00000 123 D44 0.00239 -0.07506 0.000001000.00000 124 D45 0.00037 -0.05338 0.000001000.00000 125 D46 0.00304 -0.05681 0.000001000.00000 126 D47 -0.08993 0.01915 0.000001000.00000 127 D48 -0.01778 0.06076 0.000001000.00000 128 D49 0.04473 0.11320 0.000001000.00000 129 D50 -0.08678 0.03716 0.000001000.00000 130 D51 -0.01463 0.07877 0.000001000.00000 131 D52 0.04788 0.13121 0.000001000.00000 132 D53 -0.08253 0.03482 0.000001000.00000 133 D54 -0.01038 0.07642 0.000001000.00000 134 D55 0.05213 0.12886 0.000001000.00000 135 D56 0.00328 0.08526 0.000001000.00000 136 D57 -0.02270 0.06058 0.000001000.00000 137 D58 -0.02111 0.05732 0.000001000.00000 138 D59 0.01743 0.07476 0.000001000.00000 139 D60 -0.00854 0.05008 0.000001000.00000 140 D61 -0.00695 0.04682 0.000001000.00000 141 D62 -0.00878 0.06675 0.000001000.00000 142 D63 -0.03475 0.04207 0.000001000.00000 143 D64 -0.03316 0.03882 0.000001000.00000 144 D65 0.00966 -0.08699 0.000001000.00000 145 D66 -0.01718 -0.11436 0.000001000.00000 146 D67 -0.17269 -0.20537 0.000001000.00000 147 D68 0.02636 -0.03218 0.000001000.00000 148 D69 -0.00049 -0.05956 0.000001000.00000 149 D70 0.00975 -0.02393 0.000001000.00000 150 D71 -0.15600 -0.15056 0.000001000.00000 151 D72 0.18142 0.04406 0.000001000.00000 152 D73 0.15458 0.01668 0.000001000.00000 153 D74 0.16482 0.05231 0.000001000.00000 154 D75 -0.00093 -0.07432 0.000001000.00000 155 D76 0.04284 0.10712 0.000001000.00000 156 D77 0.04588 0.10765 0.000001000.00000 157 D78 -0.00068 0.05770 0.000001000.00000 158 D79 0.00235 0.05823 0.000001000.00000 159 D80 -0.15183 -0.01524 0.000001000.00000 160 D81 -0.14879 -0.01471 0.000001000.00000 161 D82 0.02995 0.07243 0.000001000.00000 162 D83 0.02818 0.10887 0.000001000.00000 163 D84 0.00078 0.04289 0.000001000.00000 164 D85 -0.00099 0.07933 0.000001000.00000 165 D86 0.02578 0.16237 0.000001000.00000 166 D87 0.02401 0.19882 0.000001000.00000 167 D88 0.15593 0.12674 0.000001000.00000 168 D89 0.15416 0.16319 0.000001000.00000 169 D90 -0.00738 0.10864 0.000001000.00000 170 D91 0.01089 0.17454 0.000001000.00000 171 D92 0.09291 0.26342 0.000001000.00000 172 D93 -0.00152 -0.00664 0.000001000.00000 173 D94 -0.00149 -0.03536 0.000001000.00000 174 D95 0.00340 -0.02936 0.000001000.00000 175 D96 0.00064 -0.02973 0.000001000.00000 RFO step: Lambda0=2.081126341D-03 Lambda=-1.47217077D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06527326 RMS(Int)= 0.00351996 Iteration 2 RMS(Cart)= 0.00412919 RMS(Int)= 0.00097497 Iteration 3 RMS(Cart)= 0.00000840 RMS(Int)= 0.00097493 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71533 -0.01542 0.00000 -0.01037 -0.01018 2.70515 R2 2.63381 -0.01532 0.00000 -0.03347 -0.03340 2.60041 R3 2.07794 -0.00273 0.00000 -0.00249 -0.00249 2.07546 R4 2.63110 -0.01708 0.00000 -0.03330 -0.03321 2.59789 R5 2.08229 -0.00284 0.00000 -0.00390 -0.00390 2.07840 R6 2.83903 -0.00672 0.00000 -0.01558 -0.01612 2.82290 R7 4.28428 0.00444 0.00000 0.10360 0.10375 4.38803 R8 2.08524 -0.00239 0.00000 -0.00248 -0.00248 2.08276 R9 2.87526 -0.00691 0.00000 -0.00495 -0.00436 2.87090 R10 2.11981 0.00056 0.00000 0.00074 0.00109 2.12089 R11 2.12915 -0.00057 0.00000 -0.00129 -0.00129 2.12786 R12 2.84094 -0.00735 0.00000 -0.01900 -0.01905 2.82189 R13 2.14450 -0.00090 0.00000 -0.00552 -0.00552 2.13898 R14 2.10748 -0.00135 0.00000 0.00367 0.00367 2.11115 R15 4.23269 0.00624 0.00000 0.09983 0.09923 4.33192 R16 2.07794 -0.00228 0.00000 0.00035 0.00035 2.07828 R17 2.64578 -0.01580 0.00000 -0.03009 -0.03031 2.61546 R18 2.84336 -0.00920 0.00000 -0.01396 -0.01391 2.82944 R19 2.06946 -0.00199 0.00000 -0.00411 -0.00411 2.06535 R20 2.83332 -0.00899 0.00000 -0.01275 -0.01253 2.82079 R21 4.81104 0.00279 0.00000 0.16634 0.16673 4.97777 R22 2.06706 -0.00194 0.00000 -0.00312 -0.00312 2.06395 R23 2.68146 -0.00826 0.00000 -0.01187 -0.01216 2.66930 R24 2.30813 -0.00728 0.00000 -0.00389 -0.00389 2.30424 R25 2.67418 -0.00815 0.00000 -0.00912 -0.00953 2.66465 R26 2.30845 -0.00704 0.00000 -0.00442 -0.00442 2.30403 A1 2.02933 0.00228 0.00000 0.01629 0.01492 2.04426 A2 2.09541 -0.00117 0.00000 -0.01065 -0.00986 2.08555 A3 2.14766 -0.00110 0.00000 -0.00736 -0.00681 2.14085 A4 2.07872 0.00203 0.00000 0.00507 0.00397 2.08269 A5 2.07887 -0.00061 0.00000 -0.00639 -0.00583 2.07304 A6 2.11224 -0.00141 0.00000 0.00109 0.00171 2.11395 A7 2.11916 -0.00036 0.00000 0.00744 0.00669 2.12584 A8 1.62896 -0.00293 0.00000 -0.01501 -0.01393 1.61503 A9 2.10530 0.00057 0.00000 -0.00074 -0.00077 2.10453 A10 1.61565 0.00281 0.00000 0.01014 0.00825 1.62390 A11 2.01906 0.00026 0.00000 -0.00016 0.00040 2.01946 A12 1.73223 -0.00138 0.00000 -0.01612 -0.01565 1.71658 A13 1.90693 -0.00017 0.00000 0.03290 0.02964 1.93657 A14 1.97509 -0.00165 0.00000 -0.00706 -0.00831 1.96678 A15 1.90716 0.00070 0.00000 -0.01901 -0.01739 1.88978 A16 1.96020 0.00031 0.00000 -0.00760 -0.00452 1.95568 A17 1.89401 -0.00028 0.00000 -0.00872 -0.00790 1.88612 A18 1.81664 0.00123 0.00000 0.00666 0.00589 1.82253 A19 1.94561 -0.00246 0.00000 0.03173 0.02597 1.97158 A20 1.82114 0.00140 0.00000 0.01574 0.01643 1.83757 A21 1.99460 0.00049 0.00000 -0.02229 -0.01985 1.97475 A22 1.81498 0.00117 0.00000 0.00107 0.00161 1.81659 A23 1.99371 0.00060 0.00000 -0.02041 -0.01809 1.97562 A24 1.87390 -0.00094 0.00000 -0.00162 -0.00234 1.87157 A25 1.97865 0.00083 0.00000 0.04271 0.04125 2.01990 A26 1.53581 -0.00317 0.00000 0.00172 0.00364 1.53945 A27 2.18532 0.00048 0.00000 -0.02064 -0.02051 2.16481 A28 1.89063 0.00301 0.00000 -0.03427 -0.03622 1.85440 A29 2.06498 -0.00085 0.00000 -0.01587 -0.01450 2.05047 A30 1.60913 -0.00082 0.00000 0.01018 0.00987 1.61900 A31 1.94662 -0.00117 0.00000 -0.02253 -0.02375 1.92287 A32 1.69003 0.00046 0.00000 0.00042 0.00071 1.69074 A33 1.60007 -0.00125 0.00000 -0.02048 -0.01966 1.58041 A34 1.86623 0.00049 0.00000 0.00531 0.00489 1.87112 A35 2.19182 0.00005 0.00000 0.01189 0.01193 2.20375 A36 2.07142 0.00075 0.00000 0.00895 0.00827 2.07970 A37 1.80014 -0.00083 0.00000 0.01457 0.01464 1.81479 A38 1.81061 0.00007 0.00000 -0.01477 -0.01524 1.79538 A39 1.57152 -0.00059 0.00000 -0.02638 -0.02609 1.54542 A40 1.87747 -0.00005 0.00000 0.00001 -0.00025 1.87722 A41 1.54313 0.00039 0.00000 0.07636 0.07420 1.61734 A42 2.22522 0.00004 0.00000 0.00182 0.00265 2.22788 A43 1.03211 0.00193 0.00000 -0.02057 -0.01826 1.01385 A44 2.06432 0.00074 0.00000 0.01217 0.01128 2.07559 A45 2.37776 -0.00244 0.00000 -0.08759 -0.08633 2.29143 A46 1.88938 0.00215 0.00000 0.00454 0.00468 1.89406 A47 2.35801 -0.00032 0.00000 0.00111 0.00058 2.35859 A48 2.03095 -0.00166 0.00000 -0.00153 -0.00202 2.02893 A49 1.88936 0.00192 0.00000 0.00305 0.00322 1.89259 A50 2.35550 -0.00014 0.00000 0.00018 0.00010 2.35560 A51 2.03796 -0.00179 0.00000 -0.00342 -0.00353 2.03442 A52 1.56424 0.00185 0.00000 -0.02612 -0.02839 1.53584 A53 1.88730 -0.00429 0.00000 -0.00743 -0.00782 1.87948 D1 0.18436 0.00017 0.00000 -0.04612 -0.04675 0.13762 D2 -3.13023 0.00004 0.00000 -0.04744 -0.04752 3.10544 D3 -2.80476 0.00018 0.00000 -0.03350 -0.03434 -2.83910 D4 0.16383 0.00005 0.00000 -0.03482 -0.03511 0.12872 D5 0.59682 -0.00019 0.00000 -0.02256 -0.02405 0.57278 D6 -1.30772 -0.00216 0.00000 0.00939 0.00955 -1.29817 D7 -2.90075 0.00108 0.00000 -0.00468 -0.00523 -2.90597 D8 -2.70225 -0.00020 0.00000 -0.03582 -0.03708 -2.73933 D9 1.67639 -0.00217 0.00000 -0.00387 -0.00349 1.67290 D10 0.08336 0.00108 0.00000 -0.01794 -0.01826 0.06510 D11 -0.53274 0.00127 0.00000 0.02232 0.02349 -0.50925 D12 1.12637 0.00273 0.00000 0.02582 0.02525 1.15163 D13 2.92060 -0.00060 0.00000 -0.00264 -0.00186 2.91874 D14 2.78526 0.00131 0.00000 0.02442 0.02504 2.81030 D15 -1.83881 0.00277 0.00000 0.02792 0.02680 -1.81201 D16 -0.04459 -0.00056 0.00000 -0.00054 -0.00031 -0.04490 D17 0.05353 -0.00157 0.00000 0.08045 0.08029 0.13383 D18 2.25155 -0.00253 0.00000 0.09093 0.09144 2.34299 D19 -2.01631 -0.00154 0.00000 0.08283 0.08299 -1.93332 D20 -1.61302 0.00018 0.00000 0.09107 0.09088 -1.52214 D21 0.58500 -0.00078 0.00000 0.10155 0.10202 0.68703 D22 2.60033 0.00021 0.00000 0.09345 0.09357 2.69390 D23 2.89790 0.00028 0.00000 0.10406 0.10421 3.00211 D24 -1.18727 -0.00068 0.00000 0.11454 0.11536 -1.07191 D25 0.82805 0.00031 0.00000 0.10644 0.10690 0.93496 D26 -1.03909 0.00012 0.00000 0.02269 0.02286 -1.01623 D27 -2.99560 0.00045 0.00000 0.02264 0.02339 -2.97221 D28 1.20715 -0.00016 0.00000 0.01943 0.02042 1.22757 D29 1.08479 -0.00023 0.00000 0.02982 0.02909 1.11388 D30 -0.87172 0.00010 0.00000 0.02976 0.02961 -0.84211 D31 -2.95216 -0.00051 0.00000 0.02655 0.02665 -2.92551 D32 3.11884 0.00043 0.00000 0.02960 0.02906 -3.13529 D33 1.16233 0.00075 0.00000 0.02955 0.02958 1.19191 D34 -0.91811 0.00014 0.00000 0.02634 0.02662 -0.89149 D35 0.69437 -0.00199 0.00000 -0.15394 -0.15492 0.53945 D36 -1.25410 -0.00302 0.00000 -0.17712 -0.17761 -1.43171 D37 2.98776 -0.00302 0.00000 -0.17366 -0.17477 2.81300 D38 -1.51218 0.00008 0.00000 -0.16437 -0.16366 -1.67583 D39 2.82254 -0.00095 0.00000 -0.18755 -0.18634 2.63619 D40 0.78122 -0.00095 0.00000 -0.18409 -0.18350 0.59771 D41 2.77239 -0.00142 0.00000 -0.16298 -0.16358 2.60881 D42 0.82392 -0.00245 0.00000 -0.18616 -0.18627 0.63765 D43 -1.21740 -0.00244 0.00000 -0.18270 -0.18343 -1.40083 D44 -0.51353 0.00049 0.00000 -0.08045 -0.07923 -0.59276 D45 1.65572 -0.00081 0.00000 -0.04788 -0.04958 1.60615 D46 -2.58212 -0.00026 0.00000 -0.05805 -0.05772 -2.63984 D47 -1.06292 0.00311 0.00000 0.13937 0.14035 -0.92257 D48 0.61102 0.00118 0.00000 0.14142 0.14163 0.75265 D49 2.40804 0.00167 0.00000 0.12499 0.12513 2.53317 D50 0.88944 0.00429 0.00000 0.17166 0.17190 1.06135 D51 2.56339 0.00236 0.00000 0.17371 0.17318 2.73657 D52 -1.92278 0.00285 0.00000 0.15728 0.15669 -1.76609 D53 2.92642 0.00420 0.00000 0.16005 0.16109 3.08751 D54 -1.68283 0.00226 0.00000 0.16210 0.16237 -1.52046 D55 0.11419 0.00275 0.00000 0.14567 0.14587 0.26007 D56 1.06552 -0.00183 0.00000 0.01375 0.01439 1.07991 D57 3.00727 -0.00140 0.00000 0.01349 0.01354 3.02081 D58 -1.19633 -0.00079 0.00000 0.01945 0.01905 -1.17728 D59 -0.92389 -0.00194 0.00000 -0.02834 -0.02629 -0.95018 D60 1.01786 -0.00151 0.00000 -0.02860 -0.02713 0.99073 D61 3.09745 -0.00090 0.00000 -0.02264 -0.02162 3.07582 D62 -3.03304 -0.00141 0.00000 -0.00703 -0.00614 -3.03917 D63 -1.09129 -0.00098 0.00000 -0.00729 -0.00698 -1.09827 D64 0.98830 -0.00037 0.00000 -0.00133 -0.00147 0.98683 D65 0.01446 0.00044 0.00000 -0.02794 -0.02772 -0.01326 D66 1.92132 0.00016 0.00000 -0.03823 -0.03862 1.88270 D67 -1.73737 0.00188 0.00000 -0.00591 -0.00640 -1.74377 D68 -1.81289 0.00016 0.00000 -0.02159 -0.02098 -1.83387 D69 0.09397 -0.00012 0.00000 -0.03187 -0.03187 0.06210 D70 -0.89795 -0.00236 0.00000 -0.04001 -0.03997 -0.93792 D71 2.71847 0.00160 0.00000 0.00044 0.00034 2.71881 D72 1.91203 -0.00231 0.00000 -0.06871 -0.06838 1.84366 D73 -2.46429 -0.00259 0.00000 -0.07900 -0.07927 -2.54356 D74 2.82698 -0.00483 0.00000 -0.08713 -0.08737 2.73961 D75 0.16021 -0.00087 0.00000 -0.04669 -0.04706 0.11315 D76 -2.16716 0.00159 0.00000 0.05747 0.05863 -2.10854 D77 0.94356 0.00125 0.00000 0.04940 0.05032 0.99389 D78 -0.15976 0.00064 0.00000 0.03474 0.03457 -0.12520 D79 2.95097 0.00030 0.00000 0.02667 0.02626 2.97723 D80 2.44592 0.00264 0.00000 0.07929 0.07953 2.52544 D81 -0.72654 0.00230 0.00000 0.07121 0.07122 -0.65532 D82 1.90091 -0.00159 0.00000 0.02876 0.02877 1.92969 D83 -1.35442 0.00031 0.00000 0.07696 0.07716 -1.27726 D84 0.00130 -0.00069 0.00000 0.01874 0.01898 0.02027 D85 3.02915 0.00121 0.00000 0.06693 0.06736 3.09651 D86 1.34715 0.00072 0.00000 0.10493 0.10393 1.45108 D87 -1.90818 0.00262 0.00000 0.15312 0.15232 -1.75586 D88 -2.67871 -0.00201 0.00000 -0.00696 -0.00735 -2.68606 D89 0.34914 -0.00011 0.00000 0.04123 0.04103 0.39018 D90 -1.49783 0.00001 0.00000 0.08771 0.08771 -1.41012 D91 2.83731 0.00083 0.00000 0.13214 0.13211 2.96942 D92 1.09175 -0.00315 0.00000 0.09644 0.09389 1.18563 D93 -0.10273 0.00143 0.00000 0.00411 0.00372 -0.09900 D94 3.12839 -0.00011 0.00000 -0.03393 -0.03442 3.09398 D95 0.16047 -0.00157 0.00000 -0.02409 -0.02359 0.13689 D96 -2.95666 -0.00132 0.00000 -0.01774 -0.01707 -2.97373 Item Value Threshold Converged? Maximum Force 0.017082 0.000450 NO RMS Force 0.003434 0.000300 NO Maximum Displacement 0.396175 0.001800 NO RMS Displacement 0.065322 0.001200 NO Predicted change in Energy=-9.481725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158560 -1.583671 1.274052 2 6 0 0.204715 -0.159158 1.407602 3 6 0 1.411685 0.489093 1.293938 4 6 0 2.698267 -0.171300 1.668203 5 6 0 2.482834 -1.641919 1.982655 6 6 0 1.362357 -2.246476 1.202312 7 6 0 1.581148 -1.467792 -0.942606 8 6 0 1.625765 -0.084473 -0.945949 9 6 0 3.027829 0.320056 -1.260146 10 6 0 2.978172 -1.956566 -1.169013 11 1 0 -0.802579 -2.077469 1.077568 12 1 0 -0.741342 0.401194 1.432693 13 1 0 1.451344 1.584938 1.183091 14 1 0 3.502828 -0.017930 0.900885 15 1 0 3.095630 0.329440 2.595174 16 1 0 1.469887 -3.295238 0.889178 17 1 0 2.117815 -1.667665 3.053773 18 1 0 3.423714 -2.242683 1.939102 19 1 0 0.812659 0.608674 -1.172433 20 1 0 0.741122 -2.088319 -1.264798 21 8 0 3.795998 -0.847177 -1.466869 22 8 0 3.529924 -3.042615 -1.117943 23 8 0 3.604802 1.381565 -1.424831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431504 0.000000 3 C 2.422204 1.374747 0.000000 4 C 2.932620 2.507162 1.493815 0.000000 5 C 2.430588 2.778326 2.482520 1.519215 0.000000 6 C 1.376076 2.395658 2.737548 2.511586 1.493282 7 C 2.636428 3.021683 2.976617 3.121726 3.066025 8 C 3.054290 2.750303 2.322047 2.826941 3.425920 9 C 4.275399 3.913630 3.027183 2.987519 3.829115 10 C 3.749377 4.190666 3.808052 3.363825 3.205834 11 H 1.098285 2.191684 3.396619 4.029671 3.435524 12 H 2.185104 1.099840 2.159284 3.494871 3.856434 13 H 3.423397 2.155542 1.102150 2.207831 3.480787 14 H 3.711458 3.339799 2.187336 1.122327 2.201807 15 H 3.745896 3.163297 2.134098 1.126016 2.153359 16 H 2.190243 3.421172 3.806360 3.445981 2.226031 17 H 2.648234 2.940311 2.871802 2.120339 1.131899 18 H 3.396737 3.871115 3.453564 2.211400 1.117171 19 H 3.349553 2.759663 2.540889 3.497583 4.220099 20 H 2.653263 3.339329 3.693215 4.013462 3.711978 21 O 4.613678 4.651158 3.884922 3.389765 3.775610 22 O 4.383634 5.074418 4.772533 4.086407 3.559783 23 O 5.287076 4.685840 3.605269 3.577716 4.691612 6 7 8 9 10 6 C 0.000000 7 C 2.292355 0.000000 8 C 3.059194 1.384043 0.000000 9 C 3.927414 2.321663 1.492698 0.000000 10 C 2.884110 1.497276 2.320236 2.278986 0.000000 11 H 2.175103 3.183545 3.736777 5.087736 4.399525 12 H 3.389511 3.811708 3.390724 4.632992 5.114948 13 H 3.832495 3.722176 2.711120 3.170905 4.517283 14 H 3.104656 3.032064 2.634121 2.238284 2.884103 15 H 3.402887 4.247304 3.856344 3.855928 4.405534 16 H 1.099780 2.589858 3.701486 4.485211 2.881513 17 H 2.081741 4.037203 4.329710 4.836224 4.319213 18 H 2.189079 3.507099 4.026663 4.118197 3.152895 19 H 3.754126 2.226007 1.092194 2.235614 3.357069 20 H 2.549035 1.092934 2.213516 3.321041 2.242972 21 O 3.873652 2.359148 2.358599 1.412533 1.410072 22 O 3.273495 2.511680 3.522216 3.402922 1.219238 23 O 5.009303 3.527967 2.509020 1.219352 3.406057 11 12 13 14 15 11 H 0.000000 12 H 2.504722 0.000000 13 H 4.301689 2.504281 0.000000 14 H 4.775923 4.297844 2.618666 0.000000 15 H 4.826217 4.009846 2.504782 1.776821 0.000000 16 H 2.585064 4.341492 4.889053 3.856647 4.323396 17 H 3.549934 3.883666 3.810914 3.045458 2.270432 18 H 4.316375 4.959257 4.371782 2.456355 2.674675 19 H 3.858349 3.040501 2.628593 3.453735 4.414158 20 H 2.805318 3.958767 4.470950 4.074765 5.127246 21 O 5.397656 5.527508 4.293585 2.525838 4.286623 22 O 4.952006 6.050561 5.570413 3.636636 5.034541 23 O 6.136116 5.292970 3.388214 2.716236 4.186486 16 17 18 19 20 16 H 0.000000 17 H 2.784650 0.000000 18 H 2.455128 1.810666 0.000000 19 H 4.463487 4.974532 4.962811 0.000000 20 H 2.574366 4.552174 4.181519 2.699522 0.000000 21 O 4.117615 4.891391 3.699550 3.332643 3.303564 22 O 2.887231 4.613865 3.161755 4.551748 2.951214 23 O 5.637817 5.618436 4.948132 2.908114 4.501817 21 22 23 21 O 0.000000 22 O 2.238860 0.000000 23 O 2.237322 4.435443 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.309439 0.455453 -0.827116 2 6 0 2.226161 -0.962875 -0.652151 3 6 0 1.304241 -1.479965 0.226831 4 6 0 0.849742 -0.718798 1.429137 5 6 0 1.388621 0.701487 1.408800 6 6 0 1.565664 1.237690 0.026399 7 6 0 -0.302602 0.615385 -1.147145 8 6 0 -0.485327 -0.753926 -1.062439 9 6 0 -1.657634 -0.997468 -0.171074 10 6 0 -1.306306 1.253296 -0.237483 11 1 0 2.821107 0.862265 -1.709687 12 1 0 2.782369 -1.614934 -1.341425 13 1 0 1.073814 -2.557758 0.228080 14 1 0 -0.264341 -0.744916 1.562381 15 1 0 1.253983 -1.232572 2.345946 16 1 0 1.372772 2.308914 -0.131051 17 1 0 2.443510 0.626193 1.812205 18 1 0 0.825973 1.394283 2.080761 19 1 0 -0.220676 -1.509498 -1.805377 20 1 0 0.049993 1.167681 -2.021873 21 8 0 -2.173888 0.250640 0.242397 22 8 0 -1.496933 2.383721 0.177655 23 8 0 -2.265492 -1.984528 0.207133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2220791 0.8351211 0.6534829 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.9748583101 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999546 -0.017323 -0.000096 -0.024656 Ang= -3.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.452677782544E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9990 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 0.006969747 0.003560215 -0.004472041 2 6 0.005277157 -0.000601674 -0.003843134 3 6 -0.004165901 0.000271540 0.014090489 4 6 -0.001559651 0.000136108 0.001317152 5 6 -0.002349620 0.000804306 0.001420376 6 6 -0.006440270 -0.001657768 0.015052388 7 6 0.006377736 0.006950485 -0.023252781 8 6 -0.000387315 -0.005774177 -0.018754938 9 6 -0.000623214 -0.001190838 -0.001886501 10 6 -0.000485463 0.001729244 0.005134799 11 1 0.000472970 0.000490149 -0.000907610 12 1 0.000312899 -0.000115378 -0.001459521 13 1 0.000237022 -0.000858243 -0.001248898 14 1 -0.001628635 -0.001345027 0.000335613 15 1 -0.001254361 0.000961693 0.000984267 16 1 -0.001557701 0.000647796 0.000972521 17 1 0.004006473 -0.004064725 0.001786537 18 1 0.000166719 0.002119268 -0.004807752 19 1 -0.001080664 0.000314687 0.007458199 20 1 -0.001793354 -0.002008869 0.010039353 21 8 0.000834454 0.000125191 0.004508244 22 8 -0.000899698 0.000183073 -0.003175727 23 8 -0.000429331 -0.000677057 0.000708964 ------------------------------------------------------------------- Cartesian Forces: Max 0.023252781 RMS 0.005319367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008424298 RMS 0.001712235 Search for a saddle point. Step number 16 out of a maximum of 138 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 --- -0.00063 0.00162 0.00655 0.01142 0.01462 Eigenvalues --- 0.01722 0.01762 0.01914 0.02152 0.02249 Eigenvalues --- 0.02798 0.03324 0.03423 0.03743 0.03821 Eigenvalues --- 0.03999 0.04348 0.04963 0.05400 0.05964 Eigenvalues --- 0.06252 0.06869 0.07164 0.07309 0.07855 Eigenvalues --- 0.08386 0.08649 0.08865 0.09248 0.10335 Eigenvalues --- 0.10539 0.11584 0.11973 0.14677 0.15664 Eigenvalues --- 0.15994 0.17912 0.21266 0.24944 0.24986 Eigenvalues --- 0.27320 0.29234 0.29902 0.30453 0.31312 Eigenvalues --- 0.31370 0.31463 0.32080 0.32679 0.32713 Eigenvalues --- 0.33103 0.33572 0.33588 0.33761 0.34080 Eigenvalues --- 0.34159 0.36548 0.39114 0.41325 0.42659 Eigenvalues --- 0.47287 0.97212 0.975751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 D67 D71 A33 1 0.35863 0.31825 0.23049 0.18597 -0.17515 D50 D47 D89 D74 D53 1 0.17487 0.17281 -0.17202 -0.17013 0.16245 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03361 0.03370 0.01569 -0.00063 2 R2 0.04152 -0.06325 0.00259 0.00162 3 R3 -0.00183 -0.00114 0.00048 0.00655 4 R4 0.04393 -0.05973 0.00321 0.01142 5 R5 -0.00189 -0.00288 -0.00003 0.01462 6 R6 0.02660 -0.01790 -0.00273 0.01722 7 R7 -0.30493 0.31825 0.00025 0.01762 8 R8 0.00504 -0.00210 -0.00102 0.01914 9 R9 0.00631 -0.00370 0.00117 0.02152 10 R10 0.00882 0.00122 0.00018 0.02249 11 R11 -0.00132 -0.00032 -0.00236 0.02798 12 R12 0.01573 -0.02130 -0.00083 0.03324 13 R13 -0.00219 -0.00253 -0.00212 0.03423 14 R14 -0.00055 0.00413 0.00269 0.03743 15 R15 -0.27498 0.35863 -0.00242 0.03821 16 R16 0.00513 -0.00150 -0.00202 0.03999 17 R17 0.06631 -0.07039 -0.00069 0.04348 18 R18 -0.00051 -0.00674 -0.00308 0.04963 19 R19 0.01098 -0.00477 -0.00121 0.05400 20 R20 -0.00297 -0.00749 0.00008 0.05964 21 R21 0.36349 -0.02251 -0.00103 0.06252 22 R22 0.01101 -0.00399 0.00040 0.06869 23 R23 -0.00358 -0.01036 0.00351 0.07164 24 R24 0.00199 -0.00659 -0.00073 0.07309 25 R25 -0.00199 -0.00755 0.00399 0.07855 26 R26 0.00197 -0.00613 -0.00127 0.08386 27 A1 -0.01743 0.02491 0.00059 0.08649 28 A2 0.02395 -0.02610 0.00270 0.08865 29 A3 -0.00586 0.00511 -0.00056 0.09248 30 A4 -0.01535 0.00861 0.00159 0.10335 31 A5 0.02121 -0.02064 -0.00067 0.10539 32 A6 -0.00509 0.01336 0.00108 0.11584 33 A7 -0.02292 0.01960 -0.00082 0.11973 34 A8 0.00314 0.00955 -0.00421 0.14677 35 A9 -0.01505 0.01355 0.00116 0.15664 36 A10 0.12236 -0.07435 0.00099 0.15994 37 A11 0.00050 -0.00342 -0.00449 0.17912 38 A12 0.01161 -0.04473 0.00264 0.21266 39 A13 -0.00785 0.01984 0.00036 0.24944 40 A14 0.00915 0.01875 -0.00010 0.24986 41 A15 -0.00439 -0.02600 0.00112 0.27320 42 A16 -0.00291 -0.00105 -0.00297 0.29234 43 A17 0.00462 -0.01348 0.00036 0.29902 44 A18 0.00182 -0.00243 0.00182 0.30453 45 A19 -0.01135 0.02953 0.00068 0.31312 46 A20 0.00795 -0.00627 -0.00076 0.31370 47 A21 -0.00104 -0.00405 0.00100 0.31463 48 A22 -0.00084 -0.00720 -0.00108 0.32080 49 A23 0.00432 -0.01203 -0.00056 0.32679 50 A24 0.00224 -0.00186 -0.00086 0.32713 51 A25 -0.03178 0.05290 0.00112 0.33103 52 A26 0.03118 0.00829 0.00012 0.33572 53 A27 -0.01304 -0.00573 -0.00004 0.33588 54 A28 0.09902 -0.14236 0.00062 0.33761 55 A29 0.00204 -0.00569 -0.00007 0.34080 56 A30 0.00167 0.00175 -0.00049 0.34159 57 A31 -0.03587 0.01460 -0.00216 0.36548 58 A32 0.00752 0.03230 0.00295 0.39114 59 A33 0.16536 -0.17515 0.00018 0.41325 60 A34 -0.01569 0.00342 0.00031 0.42659 61 A35 -0.04306 0.04721 -0.00860 0.47287 62 A36 -0.02126 0.02795 -0.00013 0.97212 63 A37 0.04285 -0.03189 -0.00121 0.97575 64 A38 -0.03454 0.03023 0.000001000.00000 65 A39 0.12687 -0.12512 0.000001000.00000 66 A40 -0.00663 0.01074 0.000001000.00000 67 A41 0.02283 -0.02225 0.000001000.00000 68 A42 -0.05537 0.03243 0.000001000.00000 69 A43 -0.01631 0.05199 0.000001000.00000 70 A44 -0.01005 0.02448 0.000001000.00000 71 A45 0.10893 -0.10942 0.000001000.00000 72 A46 0.00614 -0.00563 0.000001000.00000 73 A47 0.00759 0.00053 0.000001000.00000 74 A48 -0.01380 0.00365 0.000001000.00000 75 A49 0.01015 -0.00458 0.000001000.00000 76 A50 0.00575 0.00285 0.000001000.00000 77 A51 -0.01579 0.00104 0.000001000.00000 78 A52 -0.15056 0.05476 0.000001000.00000 79 A53 0.00601 -0.01192 0.000001000.00000 80 D1 -0.02437 0.00482 0.000001000.00000 81 D2 -0.01994 0.01466 0.000001000.00000 82 D3 -0.02796 -0.02135 0.000001000.00000 83 D4 -0.02352 -0.01152 0.000001000.00000 84 D5 0.13513 -0.13094 0.000001000.00000 85 D6 0.01288 0.01770 0.000001000.00000 86 D7 -0.01025 0.00997 0.000001000.00000 87 D8 0.14183 -0.10696 0.000001000.00000 88 D9 0.01957 0.04168 0.000001000.00000 89 D10 -0.00356 0.03395 0.000001000.00000 90 D11 -0.15135 0.10310 0.000001000.00000 91 D12 -0.00719 0.02325 0.000001000.00000 92 D13 0.00590 -0.02117 0.000001000.00000 93 D14 -0.15855 0.09652 0.000001000.00000 94 D15 -0.01438 0.01666 0.000001000.00000 95 D16 -0.00129 -0.02776 0.000001000.00000 96 D17 0.18502 -0.05737 0.000001000.00000 97 D18 0.18201 -0.02805 0.000001000.00000 98 D19 0.18665 -0.03652 0.000001000.00000 99 D20 0.10704 -0.02412 0.000001000.00000 100 D21 0.10403 0.00519 0.000001000.00000 101 D22 0.10867 -0.00328 0.000001000.00000 102 D23 0.03277 0.06363 0.000001000.00000 103 D24 0.02976 0.09295 0.000001000.00000 104 D25 0.03440 0.08448 0.000001000.00000 105 D26 -0.01992 -0.03020 0.000001000.00000 106 D27 -0.01512 -0.04172 0.000001000.00000 107 D28 -0.03277 -0.03895 0.000001000.00000 108 D29 -0.03221 -0.01600 0.000001000.00000 109 D30 -0.02741 -0.02752 0.000001000.00000 110 D31 -0.04507 -0.02474 0.000001000.00000 111 D32 -0.00683 -0.03960 0.000001000.00000 112 D33 -0.00203 -0.05112 0.000001000.00000 113 D34 -0.01969 -0.04835 0.000001000.00000 114 D35 -0.07085 -0.07020 0.000001000.00000 115 D36 -0.06903 -0.07211 0.000001000.00000 116 D37 -0.07609 -0.06389 0.000001000.00000 117 D38 -0.07454 -0.11014 0.000001000.00000 118 D39 -0.07272 -0.11205 0.000001000.00000 119 D40 -0.07978 -0.10383 0.000001000.00000 120 D41 -0.07791 -0.09863 0.000001000.00000 121 D42 -0.07609 -0.10054 0.000001000.00000 122 D43 -0.08315 -0.09232 0.000001000.00000 123 D44 0.01141 -0.05753 0.000001000.00000 124 D45 0.00582 -0.01653 0.000001000.00000 125 D46 0.01093 -0.03445 0.000001000.00000 126 D47 -0.08792 0.17281 0.000001000.00000 127 D48 -0.01160 0.12728 0.000001000.00000 128 D49 0.05004 0.04250 0.000001000.00000 129 D50 -0.08424 0.17487 0.000001000.00000 130 D51 -0.00792 0.12934 0.000001000.00000 131 D52 0.05372 0.04456 0.000001000.00000 132 D53 -0.07996 0.16245 0.000001000.00000 133 D54 -0.00364 0.11692 0.000001000.00000 134 D55 0.05800 0.03214 0.000001000.00000 135 D56 0.00163 -0.06984 0.000001000.00000 136 D57 -0.02205 -0.04787 0.000001000.00000 137 D58 -0.01915 -0.04227 0.000001000.00000 138 D59 0.01445 -0.11227 0.000001000.00000 139 D60 -0.00923 -0.09030 0.000001000.00000 140 D61 -0.00633 -0.08470 0.000001000.00000 141 D62 -0.01027 -0.07528 0.000001000.00000 142 D63 -0.03396 -0.05331 0.000001000.00000 143 D64 -0.03105 -0.04772 0.000001000.00000 144 D65 0.00857 0.05160 0.000001000.00000 145 D66 -0.01439 0.07586 0.000001000.00000 146 D67 -0.17299 0.23049 0.000001000.00000 147 D68 0.02199 0.00709 0.000001000.00000 148 D69 -0.00097 0.03135 0.000001000.00000 149 D70 0.00743 -0.01443 0.000001000.00000 150 D71 -0.15957 0.18597 0.000001000.00000 151 D72 0.17922 -0.14861 0.000001000.00000 152 D73 0.15626 -0.12435 0.000001000.00000 153 D74 0.16466 -0.17013 0.000001000.00000 154 D75 -0.00234 0.03027 0.000001000.00000 155 D76 0.04065 -0.08189 0.000001000.00000 156 D77 0.04402 -0.10515 0.000001000.00000 157 D78 0.00064 -0.05257 0.000001000.00000 158 D79 0.00401 -0.07584 0.000001000.00000 159 D80 -0.15143 0.09776 0.000001000.00000 160 D81 -0.14807 0.07450 0.000001000.00000 161 D82 0.03127 -0.01932 0.000001000.00000 162 D83 0.02923 -0.04913 0.000001000.00000 163 D84 0.00055 -0.00039 0.000001000.00000 164 D85 -0.00149 -0.03020 0.000001000.00000 165 D86 0.02682 -0.01418 0.000001000.00000 166 D87 0.02478 -0.04398 0.000001000.00000 167 D88 0.15782 -0.14221 0.000001000.00000 168 D89 0.15578 -0.17202 0.000001000.00000 169 D90 -0.00687 0.02611 0.000001000.00000 170 D91 0.01298 0.00767 0.000001000.00000 171 D92 0.08826 -0.11535 0.000001000.00000 172 D93 -0.00057 -0.03213 0.000001000.00000 173 D94 0.00029 -0.00864 0.000001000.00000 174 D95 0.00146 0.05058 0.000001000.00000 175 D96 -0.00163 0.06890 0.000001000.00000 RFO step: Lambda0=1.538085266D-02 Lambda=-4.24812382D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.05064213 RMS(Int)= 0.00156724 Iteration 2 RMS(Cart)= 0.00183313 RMS(Int)= 0.00061397 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00061397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70515 -0.00252 0.00000 -0.01314 -0.01323 2.69192 R2 2.60041 -0.00536 0.00000 0.02487 0.02433 2.62474 R3 2.07546 -0.00047 0.00000 0.00101 0.00101 2.07647 R4 2.59789 -0.00681 0.00000 0.02475 0.02515 2.62305 R5 2.07840 -0.00036 0.00000 0.00229 0.00229 2.08068 R6 2.82290 -0.00226 0.00000 0.00687 0.00758 2.83048 R7 4.38803 0.00754 0.00000 -0.12684 -0.12630 4.26173 R8 2.08276 -0.00072 0.00000 0.00090 0.00090 2.08366 R9 2.87090 -0.00067 0.00000 0.00322 0.00335 2.87425 R10 2.12089 0.00060 0.00000 0.00007 0.00036 2.12125 R11 2.12786 0.00080 0.00000 0.00244 0.00244 2.13030 R12 2.82189 -0.00128 0.00000 0.00866 0.00895 2.83084 R13 2.13898 0.00049 0.00000 0.00232 0.00232 2.14130 R14 2.11115 -0.00081 0.00000 -0.00260 -0.00260 2.10855 R15 4.33192 0.00842 0.00000 -0.15444 -0.15437 4.17755 R16 2.07828 -0.00105 0.00000 -0.00019 -0.00019 2.07810 R17 2.61546 -0.00482 0.00000 0.03314 0.03327 2.64873 R18 2.82944 -0.00181 0.00000 0.00460 0.00445 2.83389 R19 2.06535 -0.00044 0.00000 0.00217 0.00217 2.06751 R20 2.82079 -0.00099 0.00000 0.00612 0.00633 2.82712 R21 4.97777 0.00205 0.00000 0.08588 0.08471 5.06248 R22 2.06395 -0.00054 0.00000 0.00175 0.00175 2.06570 R23 2.66930 -0.00114 0.00000 0.00655 0.00660 2.67591 R24 2.30424 -0.00089 0.00000 0.00424 0.00424 2.30848 R25 2.66465 -0.00110 0.00000 0.00532 0.00514 2.66979 R26 2.30403 -0.00070 0.00000 0.00385 0.00385 2.30788 A1 2.04426 0.00134 0.00000 -0.01091 -0.01212 2.03213 A2 2.08555 -0.00071 0.00000 0.01174 0.01222 2.09776 A3 2.14085 -0.00059 0.00000 -0.00449 -0.00406 2.13680 A4 2.08269 0.00051 0.00000 -0.00370 -0.00390 2.07879 A5 2.07304 -0.00003 0.00000 0.00999 0.01002 2.08306 A6 2.11395 -0.00048 0.00000 -0.00758 -0.00746 2.10650 A7 2.12584 -0.00003 0.00000 -0.01011 -0.01048 2.11537 A8 1.61503 -0.00184 0.00000 -0.01718 -0.01686 1.59817 A9 2.10453 0.00031 0.00000 -0.00779 -0.00804 2.09649 A10 1.62390 0.00088 0.00000 0.04923 0.04903 1.67293 A11 2.01946 0.00026 0.00000 0.00479 0.00407 2.02353 A12 1.71658 -0.00094 0.00000 0.01679 0.01653 1.73310 A13 1.93657 0.00119 0.00000 -0.00601 -0.00696 1.92960 A14 1.96678 -0.00169 0.00000 -0.01011 -0.00908 1.95770 A15 1.88978 0.00001 0.00000 0.01276 0.01312 1.90289 A16 1.95568 -0.00015 0.00000 -0.00333 -0.00410 1.95157 A17 1.88612 -0.00047 0.00000 0.00717 0.00765 1.89376 A18 1.82253 0.00113 0.00000 0.00162 0.00137 1.82390 A19 1.97158 -0.00177 0.00000 -0.01217 -0.01285 1.95873 A20 1.83757 0.00102 0.00000 0.01029 0.01107 1.84864 A21 1.97475 0.00022 0.00000 -0.00510 -0.00552 1.96923 A22 1.81659 0.00122 0.00000 0.00643 0.00601 1.82260 A23 1.97562 0.00024 0.00000 0.00152 0.00225 1.97787 A24 1.87157 -0.00070 0.00000 0.00187 0.00178 1.87334 A25 2.01990 0.00087 0.00000 -0.02272 -0.02321 1.99669 A26 1.53945 -0.00240 0.00000 -0.01684 -0.01673 1.52272 A27 2.16481 0.00006 0.00000 0.00092 0.00076 2.16557 A28 1.85440 0.00108 0.00000 0.08490 0.08535 1.93975 A29 2.05047 -0.00025 0.00000 0.00345 0.00225 2.05273 A30 1.61900 -0.00066 0.00000 -0.00854 -0.00872 1.61028 A31 1.92287 -0.00043 0.00000 -0.01366 -0.01468 1.90819 A32 1.69074 -0.00080 0.00000 -0.03316 -0.03314 1.65760 A33 1.58041 -0.00179 0.00000 0.09794 0.09907 1.67948 A34 1.87112 0.00058 0.00000 0.00134 0.00078 1.87190 A35 2.20375 0.00052 0.00000 -0.02222 -0.02355 2.18020 A36 2.07970 0.00056 0.00000 -0.01281 -0.01310 2.06659 A37 1.81479 -0.00051 0.00000 0.01888 0.01825 1.83303 A38 1.79538 -0.00059 0.00000 -0.03710 -0.03681 1.75857 A39 1.54542 -0.00126 0.00000 0.07286 0.07334 1.61876 A40 1.87722 0.00008 0.00000 -0.00578 -0.00595 1.87127 A41 1.61734 0.00004 0.00000 0.02956 0.02814 1.64548 A42 2.22788 0.00044 0.00000 -0.01638 -0.01903 2.20885 A43 1.01385 0.00085 0.00000 -0.04601 -0.04491 0.96894 A44 2.07559 0.00065 0.00000 -0.00873 -0.00819 2.06740 A45 2.29143 -0.00227 0.00000 0.04286 0.04138 2.33281 A46 1.89406 0.00033 0.00000 0.00372 0.00330 1.89736 A47 2.35859 -0.00032 0.00000 0.00006 -0.00053 2.35807 A48 2.02893 0.00005 0.00000 -0.00060 -0.00118 2.02776 A49 1.89259 0.00039 0.00000 0.00308 0.00244 1.89503 A50 2.35560 -0.00008 0.00000 -0.00178 -0.00178 2.35382 A51 2.03442 -0.00030 0.00000 -0.00009 -0.00009 2.03434 A52 1.53584 0.00256 0.00000 -0.03477 -0.03469 1.50115 A53 1.87948 -0.00130 0.00000 0.00692 0.00654 1.88603 D1 0.13762 0.00031 0.00000 -0.01210 -0.01234 0.12527 D2 3.10544 0.00028 0.00000 -0.02110 -0.02145 3.08399 D3 -2.83910 0.00012 0.00000 0.01225 0.01223 -2.82687 D4 0.12872 0.00009 0.00000 0.00324 0.00313 0.13185 D5 0.57278 -0.00142 0.00000 0.06691 0.06684 0.63962 D6 -1.29817 -0.00154 0.00000 -0.01687 -0.01703 -1.31520 D7 -2.90597 0.00087 0.00000 0.00480 0.00481 -2.90116 D8 -2.73933 -0.00123 0.00000 0.04336 0.04330 -2.69604 D9 1.67290 -0.00134 0.00000 -0.04042 -0.04057 1.63233 D10 0.06510 0.00107 0.00000 -0.01875 -0.01873 0.04637 D11 -0.50925 0.00179 0.00000 -0.04803 -0.04805 -0.55730 D12 1.15163 0.00168 0.00000 -0.00168 -0.00188 1.14974 D13 2.91874 -0.00050 0.00000 0.00625 0.00599 2.92473 D14 2.81030 0.00177 0.00000 -0.04061 -0.04062 2.76968 D15 -1.81201 0.00166 0.00000 0.00574 0.00555 -1.80646 D16 -0.04490 -0.00052 0.00000 0.01367 0.01343 -0.03147 D17 0.13383 -0.00178 0.00000 0.04073 0.04089 0.17471 D18 2.34299 -0.00235 0.00000 0.02347 0.02297 2.36596 D19 -1.93332 -0.00191 0.00000 0.02765 0.02756 -1.90577 D20 -1.52214 -0.00015 0.00000 0.03125 0.03167 -1.49047 D21 0.68703 -0.00072 0.00000 0.01399 0.01376 0.70078 D22 2.69390 -0.00029 0.00000 0.01816 0.01834 2.71224 D23 3.00211 0.00042 0.00000 -0.01287 -0.01277 2.98934 D24 -1.07191 -0.00015 0.00000 -0.03013 -0.03069 -1.10260 D25 0.93496 0.00029 0.00000 -0.02595 -0.02610 0.90886 D26 -1.01623 -0.00039 0.00000 0.02749 0.02657 -0.98966 D27 -2.97221 -0.00008 0.00000 0.04063 0.04034 -2.93187 D28 1.22757 -0.00039 0.00000 0.03525 0.03552 1.26309 D29 1.11388 -0.00051 0.00000 0.01999 0.01853 1.13241 D30 -0.84211 -0.00021 0.00000 0.03312 0.03231 -0.80980 D31 -2.92551 -0.00051 0.00000 0.02775 0.02748 -2.89803 D32 -3.13529 -0.00020 0.00000 0.03648 0.03596 -3.09933 D33 1.19191 0.00010 0.00000 0.04962 0.04973 1.24164 D34 -0.89149 -0.00020 0.00000 0.04424 0.04491 -0.84658 D35 0.53945 -0.00080 0.00000 0.01472 0.01401 0.55346 D36 -1.43171 -0.00198 0.00000 0.00697 0.00673 -1.42498 D37 2.81300 -0.00188 0.00000 0.00103 0.00066 2.81366 D38 -1.67583 0.00063 0.00000 0.03559 0.03459 -1.64124 D39 2.63619 -0.00056 0.00000 0.02784 0.02731 2.66351 D40 0.59771 -0.00046 0.00000 0.02190 0.02124 0.61896 D41 2.60881 -0.00038 0.00000 0.03118 0.03064 2.63945 D42 0.63765 -0.00156 0.00000 0.02342 0.02337 0.66102 D43 -1.40083 -0.00146 0.00000 0.01749 0.01729 -1.38353 D44 -0.59276 -0.00019 0.00000 0.02055 0.02077 -0.57199 D45 1.60615 -0.00007 0.00000 0.00160 0.00104 1.60719 D46 -2.63984 -0.00004 0.00000 0.00941 0.00888 -2.63096 D47 -0.92257 0.00295 0.00000 -0.07086 -0.07088 -0.99345 D48 0.75265 0.00101 0.00000 -0.05451 -0.05618 0.69647 D49 2.53317 0.00077 0.00000 -0.01291 -0.01322 2.51995 D50 1.06135 0.00404 0.00000 -0.06064 -0.06037 1.00098 D51 2.73657 0.00210 0.00000 -0.04428 -0.04567 2.69090 D52 -1.76609 0.00186 0.00000 -0.00269 -0.00271 -1.76880 D53 3.08751 0.00405 0.00000 -0.05381 -0.05349 3.03402 D54 -1.52046 0.00211 0.00000 -0.03745 -0.03879 -1.55925 D55 0.26007 0.00187 0.00000 0.00414 0.00417 0.26424 D56 1.07991 -0.00066 0.00000 0.05616 0.05592 1.13582 D57 3.02081 -0.00049 0.00000 0.03930 0.03912 3.05993 D58 -1.17728 -0.00024 0.00000 0.03782 0.03675 -1.14053 D59 -0.95018 -0.00094 0.00000 0.07590 0.07640 -0.87378 D60 0.99073 -0.00077 0.00000 0.05904 0.05961 1.05033 D61 3.07582 -0.00052 0.00000 0.05757 0.05724 3.13306 D62 -3.03917 -0.00068 0.00000 0.05650 0.05640 -2.98277 D63 -1.09827 -0.00051 0.00000 0.03964 0.03960 -1.05866 D64 0.98683 -0.00026 0.00000 0.03817 0.03724 1.02406 D65 -0.01326 0.00012 0.00000 -0.04490 -0.04508 -0.05835 D66 1.88270 -0.00071 0.00000 -0.08040 -0.08071 1.80199 D67 -1.74377 0.00204 0.00000 -0.15026 -0.14927 -1.89304 D68 -1.83387 0.00095 0.00000 -0.00198 -0.00188 -1.83575 D69 0.06210 0.00011 0.00000 -0.03748 -0.03751 0.02459 D70 -0.93792 -0.00080 0.00000 0.00017 -0.00032 -0.93824 D71 2.71881 0.00286 0.00000 -0.10733 -0.10607 2.61274 D72 1.84366 -0.00241 0.00000 0.06476 0.06407 1.90773 D73 -2.54356 -0.00324 0.00000 0.02926 0.02844 -2.51512 D74 2.73961 -0.00415 0.00000 0.06691 0.06563 2.80524 D75 0.11315 -0.00049 0.00000 -0.04060 -0.04011 0.07304 D76 -2.10854 0.00084 0.00000 0.08877 0.08952 -2.01902 D77 0.99389 0.00096 0.00000 0.12988 0.13048 1.12437 D78 -0.12520 0.00022 0.00000 0.06142 0.06133 -0.06387 D79 2.97723 0.00033 0.00000 0.10253 0.10229 3.07952 D80 2.52544 0.00328 0.00000 -0.00355 -0.00377 2.52168 D81 -0.65532 0.00339 0.00000 0.03756 0.03720 -0.61812 D82 1.92969 -0.00122 0.00000 0.00534 0.00517 1.93486 D83 -1.27726 0.00010 0.00000 0.07042 0.07019 -1.20707 D84 0.02027 -0.00044 0.00000 0.00192 0.00204 0.02232 D85 3.09651 0.00088 0.00000 0.06700 0.06706 -3.11961 D86 1.45108 -0.00009 0.00000 0.02392 0.02369 1.47477 D87 -1.75586 0.00123 0.00000 0.08901 0.08871 -1.66715 D88 -2.68606 -0.00286 0.00000 0.06721 0.06768 -2.61838 D89 0.39018 -0.00154 0.00000 0.13229 0.13270 0.52288 D90 -1.41012 0.00032 0.00000 0.00249 0.00184 -1.40828 D91 2.96942 0.00039 0.00000 0.02073 0.02089 2.99031 D92 1.18563 -0.00219 0.00000 0.08730 0.08990 1.27553 D93 -0.09900 0.00069 0.00000 0.03655 0.03642 -0.06258 D94 3.09398 -0.00034 0.00000 -0.01461 -0.01470 3.07927 D95 0.13689 -0.00065 0.00000 -0.05921 -0.05926 0.07763 D96 -2.97373 -0.00074 0.00000 -0.09167 -0.09166 -3.06539 Item Value Threshold Converged? Maximum Force 0.008424 0.000450 NO RMS Force 0.001712 0.000300 NO Maximum Displacement 0.259545 0.001800 NO RMS Displacement 0.050024 0.001200 NO Predicted change in Energy= 5.989717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194782 -1.590420 1.253123 2 6 0 0.219127 -0.172148 1.383943 3 6 0 1.428695 0.496914 1.257447 4 6 0 2.715798 -0.139569 1.683756 5 6 0 2.504388 -1.612240 1.999909 6 6 0 1.427226 -2.223745 1.157386 7 6 0 1.526045 -1.483920 -0.923462 8 6 0 1.593581 -0.083923 -0.915437 9 6 0 3.013627 0.292503 -1.198150 10 6 0 2.912989 -1.994643 -1.177300 11 1 0 -0.752210 -2.110797 1.053577 12 1 0 -0.730859 0.383942 1.408529 13 1 0 1.445506 1.594196 1.150335 14 1 0 3.533412 0.012045 0.929719 15 1 0 3.090346 0.375839 2.613748 16 1 0 1.560398 -3.267757 0.838636 17 1 0 2.092019 -1.647583 3.054744 18 1 0 3.454735 -2.196891 1.994713 19 1 0 0.801919 0.607851 -1.214829 20 1 0 0.679784 -2.067918 -1.297366 21 8 0 3.765566 -0.890306 -1.399865 22 8 0 3.427444 -3.101020 -1.230032 23 8 0 3.628817 1.344098 -1.287485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.424773 1.388057 0.000000 4 C 2.940397 2.514820 1.497826 0.000000 5 C 2.427436 2.770505 2.481309 1.520990 0.000000 6 C 1.388951 2.391627 2.722498 2.506246 1.498018 7 C 2.553649 2.958530 2.947803 3.165498 3.085405 8 C 2.988114 2.680310 2.255213 2.831655 3.415343 9 C 4.183303 3.833059 2.929804 2.929295 3.756988 10 C 3.668651 4.139849 3.786684 3.415526 3.226119 11 H 1.098821 2.193399 3.405594 4.038558 3.427760 12 H 2.186107 1.101051 2.167779 3.497036 3.847245 13 H 3.422960 2.162996 1.102626 2.214524 3.481988 14 H 3.717382 3.350334 2.184568 1.122520 2.200568 15 H 3.755231 3.171216 2.148323 1.127305 2.161621 16 H 2.202310 3.417480 3.790184 3.440166 2.231683 17 H 2.616985 2.911393 2.875611 2.131388 1.133125 18 H 3.397801 3.865460 3.450360 2.208007 1.115797 19 H 3.360326 2.775187 2.552901 3.552937 4.261660 20 H 2.639740 3.315957 3.696796 4.092795 3.795899 21 O 4.503221 4.565366 3.800874 3.342803 3.697326 22 O 4.347191 5.069956 4.809124 4.215067 3.674373 23 O 5.182536 4.589283 3.469141 3.444291 4.561934 6 7 8 9 10 6 C 0.000000 7 C 2.210664 0.000000 8 C 2.983808 1.401648 0.000000 9 C 3.794301 2.333245 1.496046 0.000000 10 C 2.776821 1.499629 2.336720 2.289454 0.000000 11 H 2.184829 3.080926 3.672598 5.002765 4.292317 12 H 3.394176 3.744423 3.320051 4.563367 5.061798 13 H 3.817991 3.712401 2.665600 3.109468 4.522295 14 H 3.080033 3.114758 2.678947 2.208316 2.975104 15 H 3.412447 4.291573 3.860937 3.813581 4.474671 16 H 1.099682 2.507637 3.635199 4.351531 2.741226 17 H 2.091381 4.021596 4.296023 4.764494 4.324885 18 H 2.193770 3.569863 4.049383 4.072596 3.224292 19 H 3.746511 2.232657 1.093121 2.234138 3.351268 20 H 2.570751 1.094082 2.217461 3.320882 2.237630 21 O 3.712872 2.365331 2.366948 1.416028 1.412792 22 O 3.235776 2.514819 3.544700 3.418809 1.221276 23 O 4.853236 3.542859 2.513931 1.221594 3.416393 11 12 13 14 15 11 H 0.000000 12 H 2.519954 0.000000 13 H 4.308863 2.503587 0.000000 14 H 4.784178 4.307154 2.628921 0.000000 15 H 4.835570 4.006773 2.516241 1.778934 0.000000 16 H 2.594786 4.348511 4.873289 3.828600 4.332154 17 H 3.508401 3.847825 3.814955 3.057402 2.298994 18 H 4.311791 4.952121 4.372907 2.453528 2.671128 19 H 3.866785 3.046564 2.642173 3.523510 4.466399 20 H 2.753067 3.914511 4.470867 4.174847 5.203803 21 O 5.283869 5.452395 4.249581 2.509002 4.262409 22 O 4.864660 6.033112 5.624880 3.790372 5.193922 23 O 6.050643 5.215091 3.282128 2.588332 4.055502 16 17 18 19 20 16 H 0.000000 17 H 2.796198 0.000000 18 H 2.464099 1.811739 0.000000 19 H 4.451106 4.998058 5.020474 0.000000 20 H 2.603382 4.594774 4.307525 2.679826 0.000000 21 O 3.940295 4.818481 3.650608 3.325945 3.304440 22 O 2.791603 4.717535 3.349205 4.544153 2.936233 23 O 5.483425 5.492436 4.831328 2.922104 4.509850 21 22 23 21 O 0.000000 22 O 2.242861 0.000000 23 O 2.241403 4.450047 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.227846 0.631020 -0.781488 2 6 0 2.232319 -0.792274 -0.723027 3 6 0 1.330817 -1.436531 0.112993 4 6 0 0.881740 -0.812112 1.398261 5 6 0 1.343886 0.634701 1.479274 6 6 0 1.410113 1.284751 0.131273 7 6 0 -0.301371 0.679901 -1.130478 8 6 0 -0.418001 -0.716808 -1.115673 9 6 0 -1.556594 -1.056447 -0.206605 10 6 0 -1.345974 1.223293 -0.201814 11 1 0 2.702916 1.150949 -1.624927 12 1 0 2.820760 -1.360825 -1.459776 13 1 0 1.174711 -2.524492 0.024928 14 1 0 -0.226609 -0.905128 1.549784 15 1 0 1.333245 -1.380749 2.260590 16 1 0 1.139436 2.348509 0.064540 17 1 0 2.421342 0.597732 1.828122 18 1 0 0.771820 1.230526 2.229431 19 1 0 -0.187670 -1.398169 -1.938842 20 1 0 -0.021040 1.275672 -2.004255 21 8 0 -2.120599 0.146241 0.283879 22 8 0 -1.649013 2.337230 0.196713 23 8 0 -2.075089 -2.092345 0.181171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2037546 0.8632438 0.6708714 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4865272692 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999322 -0.026309 -0.000645 -0.025748 Ang= -4.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.391294383987E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9992 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 0.004404702 0.011708781 -0.003396684 2 6 0.003781932 -0.006710240 -0.002801769 3 6 -0.003351829 -0.003202753 0.008471009 4 6 -0.003616409 -0.000042526 0.001385365 5 6 -0.002920958 0.002292801 -0.001388431 6 6 -0.006090956 -0.000836812 0.011172303 7 6 0.012577618 0.007319377 -0.017329780 8 6 0.006542083 -0.005338509 -0.012817541 9 6 -0.001884586 -0.003815789 0.000881248 10 6 -0.001181918 0.005617257 0.001554608 11 1 0.000813203 0.000820322 0.000422400 12 1 0.001189154 -0.000861955 -0.001321414 13 1 0.000645068 -0.001335668 -0.001710876 14 1 -0.000858358 -0.001276755 0.001292485 15 1 -0.002634887 0.000166152 -0.000134876 16 1 -0.001913322 -0.000259102 0.001900052 17 1 0.004311146 -0.003428569 0.000359522 18 1 0.000695386 0.001344465 -0.004554912 19 1 -0.001154764 -0.000185575 0.007284152 20 1 -0.001670146 -0.001925621 0.009243309 21 8 -0.003368139 0.000071846 0.003608860 22 8 -0.001913658 0.004173414 -0.000859895 23 8 -0.002400360 -0.004294542 -0.001259134 ------------------------------------------------------------------- Cartesian Forces: Max 0.017329780 RMS 0.004852158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009718460 RMS 0.002003463 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00604 -0.00281 0.00570 0.00790 0.01308 Eigenvalues --- 0.01757 0.01886 0.01932 0.02139 0.02245 Eigenvalues --- 0.02768 0.03220 0.03466 0.03684 0.03917 Eigenvalues --- 0.03943 0.04373 0.05002 0.05508 0.05915 Eigenvalues --- 0.06340 0.06840 0.07149 0.07239 0.07867 Eigenvalues --- 0.08370 0.08526 0.08858 0.09372 0.10291 Eigenvalues --- 0.10446 0.11342 0.11895 0.14403 0.15592 Eigenvalues --- 0.15953 0.17683 0.21268 0.25000 0.25006 Eigenvalues --- 0.27202 0.29147 0.29932 0.30588 0.31318 Eigenvalues --- 0.31370 0.31474 0.32152 0.32676 0.32716 Eigenvalues --- 0.33036 0.33573 0.33585 0.33766 0.34080 Eigenvalues --- 0.34171 0.36407 0.39014 0.41380 0.42691 Eigenvalues --- 0.48506 0.97212 0.976651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 D67 D50 D71 1 0.38575 0.36213 0.19884 0.17955 0.17475 D47 D53 D89 D74 A33 1 0.17193 0.16841 -0.16641 -0.16208 -0.15861 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03516 0.04729 0.01406 -0.00604 2 R2 0.04333 -0.07417 0.00344 -0.00281 3 R3 -0.00202 -0.00053 -0.00146 0.00570 4 R4 0.04681 -0.06543 -0.00217 0.00790 5 R5 -0.00224 -0.00128 0.00028 0.01308 6 R6 0.02894 -0.01738 -0.00039 0.01757 7 R7 -0.31594 0.36213 -0.00190 0.01886 8 R8 0.00548 -0.00158 -0.00074 0.01932 9 R9 0.00665 -0.00075 0.00094 0.02139 10 R10 0.00894 0.00113 -0.00033 0.02245 11 R11 -0.00174 0.00346 -0.00085 0.02768 12 R12 0.01666 -0.02245 -0.00253 0.03220 13 R13 -0.00288 0.00091 -0.00081 0.03466 14 R14 -0.00013 0.00231 -0.00004 0.03684 15 R15 -0.28552 0.38575 -0.00006 0.03917 16 R16 0.00578 -0.00317 -0.00091 0.03943 17 R17 0.06786 -0.07015 0.00036 0.04373 18 R18 0.00031 0.00231 0.00002 0.05002 19 R19 0.01151 -0.00481 -0.00009 0.05508 20 R20 -0.00195 0.00130 0.00126 0.05915 21 R21 0.32450 0.04676 0.00004 0.06340 22 R22 0.01160 -0.00290 0.00025 0.06840 23 R23 -0.00454 -0.00303 -0.00079 0.07149 24 R24 0.00160 -0.00425 -0.00116 0.07239 25 R25 -0.00273 -0.00018 0.00099 0.07867 26 R26 0.00161 -0.00406 -0.00110 0.08370 27 A1 -0.01831 0.02762 -0.00150 0.08526 28 A2 0.02615 -0.02849 0.00049 0.08858 29 A3 -0.00593 0.00323 -0.00026 0.09372 30 A4 -0.01667 0.01146 0.00079 0.10291 31 A5 0.02294 -0.02271 -0.00059 0.10446 32 A6 -0.00442 0.01238 -0.00045 0.11342 33 A7 -0.02805 0.02096 -0.00071 0.11895 34 A8 0.01190 -0.00444 -0.00079 0.14403 35 A9 -0.01575 0.01652 0.00043 0.15592 36 A10 0.11649 -0.06899 0.00026 0.15953 37 A11 -0.00329 0.00240 -0.00116 0.17683 38 A12 0.01479 -0.04836 0.00312 0.21268 39 A13 -0.00752 0.02231 -0.00037 0.25000 40 A14 0.00915 0.02191 -0.00024 0.25006 41 A15 -0.00419 -0.02583 -0.00114 0.27202 42 A16 -0.00509 0.00009 0.00084 0.29147 43 A17 0.00545 -0.01697 -0.00030 0.29932 44 A18 0.00275 -0.00578 0.00135 0.30588 45 A19 -0.01030 0.03387 -0.00074 0.31318 46 A20 0.01046 -0.00455 -0.00007 0.31370 47 A21 -0.00354 -0.00823 -0.00123 0.31474 48 A22 0.00034 -0.00502 -0.00530 0.32152 49 A23 0.00263 -0.01718 0.00036 0.32676 50 A24 0.00217 0.00046 -0.00132 0.32716 51 A25 -0.03424 0.05894 0.00000 0.33036 52 A26 0.03966 -0.00282 0.00049 0.33573 53 A27 -0.01480 -0.00319 -0.00014 0.33585 54 A28 0.08828 -0.12918 0.00250 0.33766 55 A29 -0.00445 -0.00016 0.00015 0.34080 56 A30 0.00974 -0.01524 -0.00184 0.34171 57 A31 -0.03221 0.01205 -0.00117 0.36407 58 A32 0.01705 0.01404 0.00057 0.39014 59 A33 0.15617 -0.15861 0.00014 0.41380 60 A34 -0.01626 0.00828 0.00647 0.42691 61 A35 -0.04957 0.05124 -0.01758 0.48506 62 A36 -0.02514 0.02890 -0.00022 0.97212 63 A37 0.04007 -0.02929 -0.00717 0.97665 64 A38 -0.02231 0.00408 0.000001000.00000 65 A39 0.12327 -0.11506 0.000001000.00000 66 A40 -0.00720 0.01160 0.000001000.00000 67 A41 0.01981 -0.00873 0.000001000.00000 68 A42 -0.06514 0.04156 0.000001000.00000 69 A43 -0.00416 0.02703 0.000001000.00000 70 A44 -0.01159 0.02964 0.000001000.00000 71 A45 0.10396 -0.10863 0.000001000.00000 72 A46 0.00663 -0.00781 0.000001000.00000 73 A47 0.00585 0.00128 0.000001000.00000 74 A48 -0.01248 0.00652 0.000001000.00000 75 A49 0.01067 -0.00763 0.000001000.00000 76 A50 0.00408 0.00445 0.000001000.00000 77 A51 -0.01476 0.00318 0.000001000.00000 78 A52 -0.14524 0.04960 0.000001000.00000 79 A53 0.00623 -0.00776 0.000001000.00000 80 D1 -0.02703 0.00238 0.000001000.00000 81 D2 -0.01621 0.01062 0.000001000.00000 82 D3 -0.03707 -0.01160 0.000001000.00000 83 D4 -0.02624 -0.00336 0.000001000.00000 84 D5 0.13175 -0.12932 0.000001000.00000 85 D6 0.01998 0.00712 0.000001000.00000 86 D7 -0.01915 0.02732 0.000001000.00000 87 D8 0.14577 -0.11866 0.000001000.00000 88 D9 0.03400 0.01779 0.000001000.00000 89 D10 -0.00513 0.03799 0.000001000.00000 90 D11 -0.15055 0.11030 0.000001000.00000 91 D12 -0.00954 0.02887 0.000001000.00000 92 D13 0.01248 -0.02770 0.000001000.00000 93 D14 -0.16444 0.10572 0.000001000.00000 94 D15 -0.02343 0.02429 0.000001000.00000 95 D16 -0.00141 -0.03229 0.000001000.00000 96 D17 0.19176 -0.06334 0.000001000.00000 97 D18 0.18617 -0.02959 0.000001000.00000 98 D19 0.19222 -0.03993 0.000001000.00000 99 D20 0.11021 -0.01881 0.000001000.00000 100 D21 0.10462 0.01493 0.000001000.00000 101 D22 0.11067 0.00460 0.000001000.00000 102 D23 0.03312 0.07164 0.000001000.00000 103 D24 0.02753 0.10539 0.000001000.00000 104 D25 0.03357 0.09505 0.000001000.00000 105 D26 -0.02067 -0.01831 0.000001000.00000 106 D27 -0.01718 -0.02328 0.000001000.00000 107 D28 -0.03190 -0.02620 0.000001000.00000 108 D29 -0.03628 -0.00432 0.000001000.00000 109 D30 -0.03278 -0.00929 0.000001000.00000 110 D31 -0.04751 -0.01221 0.000001000.00000 111 D32 -0.00897 -0.02799 0.000001000.00000 112 D33 -0.00547 -0.03296 0.000001000.00000 113 D34 -0.02019 -0.03588 0.000001000.00000 114 D35 -0.08344 -0.06641 0.000001000.00000 115 D36 -0.08477 -0.07438 0.000001000.00000 116 D37 -0.09197 -0.06771 0.000001000.00000 117 D38 -0.08591 -0.11227 0.000001000.00000 118 D39 -0.08724 -0.12024 0.000001000.00000 119 D40 -0.09444 -0.11356 0.000001000.00000 120 D41 -0.08967 -0.09523 0.000001000.00000 121 D42 -0.09100 -0.10320 0.000001000.00000 122 D43 -0.09820 -0.09652 0.000001000.00000 123 D44 0.01032 -0.06248 0.000001000.00000 124 D45 0.00346 -0.01589 0.000001000.00000 125 D46 0.00901 -0.03934 0.000001000.00000 126 D47 -0.07646 0.17193 0.000001000.00000 127 D48 -0.00027 0.12975 0.000001000.00000 128 D49 0.06602 0.02794 0.000001000.00000 129 D50 -0.06877 0.17955 0.000001000.00000 130 D51 0.00743 0.13736 0.000001000.00000 131 D52 0.07372 0.03556 0.000001000.00000 132 D53 -0.06464 0.16841 0.000001000.00000 133 D54 0.01155 0.12623 0.000001000.00000 134 D55 0.07784 0.02442 0.000001000.00000 135 D56 -0.00347 -0.05310 0.000001000.00000 136 D57 -0.02132 -0.03575 0.000001000.00000 137 D58 -0.01880 -0.02942 0.000001000.00000 138 D59 0.00613 -0.09902 0.000001000.00000 139 D60 -0.01171 -0.08167 0.000001000.00000 140 D61 -0.00919 -0.07534 0.000001000.00000 141 D62 -0.01800 -0.05585 0.000001000.00000 142 D63 -0.03584 -0.03851 0.000001000.00000 143 D64 -0.03332 -0.03218 0.000001000.00000 144 D65 0.01008 0.04063 0.000001000.00000 145 D66 -0.00123 0.03767 0.000001000.00000 146 D67 -0.15684 0.19884 0.000001000.00000 147 D68 0.01030 0.01655 0.000001000.00000 148 D69 -0.00102 0.01359 0.000001000.00000 149 D70 -0.00397 -0.01063 0.000001000.00000 150 D71 -0.15662 0.17475 0.000001000.00000 151 D72 0.16513 -0.13490 0.000001000.00000 152 D73 0.15382 -0.13786 0.000001000.00000 153 D74 0.15087 -0.16208 0.000001000.00000 154 D75 -0.00179 0.02330 0.000001000.00000 155 D76 0.03302 -0.05361 0.000001000.00000 156 D77 0.03585 -0.05665 0.000001000.00000 157 D78 0.00130 -0.03370 0.000001000.00000 158 D79 0.00413 -0.03674 0.000001000.00000 159 D80 -0.15184 0.11583 0.000001000.00000 160 D81 -0.14901 0.11279 0.000001000.00000 161 D82 0.03289 -0.01591 0.000001000.00000 162 D83 0.02891 -0.04229 0.000001000.00000 163 D84 0.00021 0.01086 0.000001000.00000 164 D85 -0.00377 -0.01552 0.000001000.00000 165 D86 0.02909 0.00192 0.000001000.00000 166 D87 0.02510 -0.02445 0.000001000.00000 167 D88 0.16110 -0.14003 0.000001000.00000 168 D89 0.15712 -0.16641 0.000001000.00000 169 D90 -0.00202 0.03526 0.000001000.00000 170 D91 0.02000 0.01890 0.000001000.00000 171 D92 0.09864 -0.10898 0.000001000.00000 172 D93 0.00027 -0.03176 0.000001000.00000 173 D94 0.00340 -0.01101 0.000001000.00000 174 D95 -0.00023 0.03968 0.000001000.00000 175 D96 -0.00246 0.04209 0.000001000.00000 RFO step: Lambda0=1.135858022D-02 Lambda=-5.89962642D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.04121143 RMS(Int)= 0.00133016 Iteration 2 RMS(Cart)= 0.00144573 RMS(Int)= 0.00047723 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00047723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69192 -0.00972 0.00000 -0.04169 -0.04181 2.65010 R2 2.62474 -0.00326 0.00000 0.02690 0.02643 2.65116 R3 2.07647 -0.00117 0.00000 -0.00149 -0.00149 2.07498 R4 2.62305 -0.00594 0.00000 0.01582 0.01615 2.63920 R5 2.08068 -0.00149 0.00000 -0.00242 -0.00242 2.07826 R6 2.83048 -0.00382 0.00000 -0.00268 -0.00220 2.82828 R7 4.26173 0.00303 0.00000 -0.18561 -0.18521 4.07652 R8 2.08366 -0.00115 0.00000 -0.00177 -0.00177 2.08190 R9 2.87425 -0.00358 0.00000 -0.00830 -0.00808 2.86617 R10 2.12125 0.00054 0.00000 -0.00004 0.00012 2.12138 R11 2.13030 -0.00091 0.00000 -0.00608 -0.00608 2.12421 R12 2.83084 -0.00343 0.00000 0.00109 0.00148 2.83233 R13 2.14130 -0.00113 0.00000 -0.00604 -0.00604 2.13526 R14 2.10855 -0.00009 0.00000 0.00099 0.00099 2.10954 R15 4.17755 0.00511 0.00000 -0.17525 -0.17522 4.00233 R16 2.07810 -0.00054 0.00000 0.00120 0.00120 2.07930 R17 2.64873 -0.00845 0.00000 0.01433 0.01432 2.66305 R18 2.83389 -0.00647 0.00000 -0.02084 -0.02095 2.81294 R19 2.06751 -0.00084 0.00000 0.00063 0.00063 2.06815 R20 2.82712 -0.00626 0.00000 -0.01677 -0.01662 2.81050 R21 5.06248 -0.00014 0.00000 -0.02629 -0.02713 5.03535 R22 2.06570 -0.00128 0.00000 -0.00197 -0.00197 2.06373 R23 2.67591 -0.00588 0.00000 -0.01224 -0.01222 2.66369 R24 2.30848 -0.00481 0.00000 -0.00278 -0.00278 2.30570 R25 2.66979 -0.00595 0.00000 -0.01286 -0.01300 2.65679 R26 2.30788 -0.00455 0.00000 -0.00274 -0.00274 2.30514 A1 2.03213 0.00101 0.00000 -0.00913 -0.01000 2.02213 A2 2.09776 -0.00078 0.00000 0.01262 0.01305 2.11082 A3 2.13680 -0.00016 0.00000 -0.00350 -0.00310 2.13369 A4 2.07879 0.00104 0.00000 -0.00584 -0.00590 2.07289 A5 2.08306 -0.00056 0.00000 0.01202 0.01202 2.09508 A6 2.10650 -0.00046 0.00000 -0.00673 -0.00667 2.09983 A7 2.11537 0.00035 0.00000 -0.00833 -0.00936 2.10601 A8 1.59817 -0.00089 0.00000 0.00609 0.00640 1.60457 A9 2.09649 0.00018 0.00000 -0.01238 -0.01310 2.08340 A10 1.67293 0.00080 0.00000 0.04146 0.04139 1.71432 A11 2.02353 -0.00010 0.00000 -0.00189 -0.00292 2.02061 A12 1.73310 -0.00121 0.00000 0.02146 0.02149 1.75459 A13 1.92960 0.00019 0.00000 -0.00240 -0.00329 1.92632 A14 1.95770 -0.00045 0.00000 -0.01995 -0.01953 1.93816 A15 1.90289 -0.00003 0.00000 0.01174 0.01189 1.91478 A16 1.95157 -0.00011 0.00000 -0.01610 -0.01681 1.93476 A17 1.89376 -0.00010 0.00000 0.01695 0.01730 1.91106 A18 1.82390 0.00052 0.00000 0.01278 0.01278 1.83667 A19 1.95873 -0.00094 0.00000 -0.01268 -0.01296 1.94577 A20 1.84864 0.00059 0.00000 0.01811 0.01860 1.86724 A21 1.96923 0.00017 0.00000 -0.00917 -0.00960 1.95964 A22 1.82260 0.00045 0.00000 0.01111 0.01088 1.83348 A23 1.97787 0.00028 0.00000 -0.00135 -0.00115 1.97672 A24 1.87334 -0.00048 0.00000 -0.00204 -0.00202 1.87133 A25 1.99669 0.00055 0.00000 -0.01835 -0.01905 1.97764 A26 1.52272 -0.00144 0.00000 -0.00524 -0.00523 1.51749 A27 2.16557 0.00045 0.00000 -0.00234 -0.00285 2.16273 A28 1.93975 -0.00017 0.00000 0.05648 0.05681 1.99657 A29 2.05273 -0.00044 0.00000 -0.00914 -0.01132 2.04141 A30 1.61028 0.00025 0.00000 0.02619 0.02628 1.63656 A31 1.90819 0.00009 0.00000 -0.00679 -0.00744 1.90075 A32 1.65760 0.00096 0.00000 0.00304 0.00293 1.66053 A33 1.67948 -0.00301 0.00000 0.04924 0.05007 1.72955 A34 1.87190 -0.00032 0.00000 -0.00247 -0.00239 1.86950 A35 2.18020 0.00077 0.00000 -0.02338 -0.02383 2.15637 A36 2.06659 0.00096 0.00000 -0.00288 -0.00373 2.06286 A37 1.83303 -0.00087 0.00000 0.01280 0.01229 1.84532 A38 1.75857 0.00091 0.00000 0.01231 0.01282 1.77139 A39 1.61876 -0.00144 0.00000 0.04926 0.04981 1.66857 A40 1.87127 -0.00007 0.00000 -0.00751 -0.00816 1.86311 A41 1.64548 -0.00011 0.00000 0.02659 0.02577 1.67125 A42 2.20885 0.00047 0.00000 -0.02247 -0.02395 2.18490 A43 0.96894 0.00159 0.00000 -0.00843 -0.00753 0.96141 A44 2.06740 0.00049 0.00000 -0.01247 -0.01366 2.05374 A45 2.33281 -0.00181 0.00000 0.03065 0.02978 2.36259 A46 1.89736 0.00124 0.00000 0.00857 0.00864 1.90600 A47 2.35807 -0.00015 0.00000 -0.00215 -0.00220 2.35587 A48 2.02776 -0.00109 0.00000 -0.00642 -0.00647 2.02128 A49 1.89503 0.00150 0.00000 0.00858 0.00789 1.90292 A50 2.35382 -0.00048 0.00000 -0.00437 -0.00460 2.34922 A51 2.03434 -0.00102 0.00000 -0.00429 -0.00451 2.02983 A52 1.50115 0.00100 0.00000 -0.02115 -0.02127 1.47988 A53 1.88603 -0.00234 0.00000 -0.00305 -0.00335 1.88267 D1 0.12527 0.00008 0.00000 -0.01702 -0.01717 0.10810 D2 3.08399 0.00011 0.00000 -0.02105 -0.02124 3.06275 D3 -2.82687 -0.00034 0.00000 -0.01641 -0.01645 -2.84332 D4 0.13185 -0.00032 0.00000 -0.02044 -0.02052 0.11133 D5 0.63962 -0.00120 0.00000 0.06334 0.06339 0.70301 D6 -1.31520 -0.00041 0.00000 0.00575 0.00582 -1.30938 D7 -2.90116 0.00027 0.00000 -0.02243 -0.02245 -2.92362 D8 -2.69604 -0.00084 0.00000 0.06459 0.06455 -2.63149 D9 1.63233 -0.00005 0.00000 0.00700 0.00697 1.63930 D10 0.04637 0.00064 0.00000 -0.02118 -0.02130 0.02507 D11 -0.55730 0.00104 0.00000 -0.05434 -0.05423 -0.61154 D12 1.14974 0.00148 0.00000 -0.00283 -0.00297 1.14677 D13 2.92473 -0.00044 0.00000 0.02399 0.02374 2.94847 D14 2.76968 0.00103 0.00000 -0.05227 -0.05216 2.71752 D15 -1.80646 0.00146 0.00000 -0.00076 -0.00090 -1.80736 D16 -0.03147 -0.00046 0.00000 0.02606 0.02581 -0.00566 D17 0.17471 -0.00086 0.00000 0.06482 0.06496 0.23968 D18 2.36596 -0.00120 0.00000 0.02678 0.02660 2.39256 D19 -1.90577 -0.00084 0.00000 0.03817 0.03812 -1.86765 D20 -1.49047 -0.00036 0.00000 0.03335 0.03366 -1.45681 D21 0.70078 -0.00070 0.00000 -0.00469 -0.00471 0.69607 D22 2.71224 -0.00034 0.00000 0.00670 0.00681 2.71905 D23 2.98934 0.00061 0.00000 -0.01229 -0.01217 2.97716 D24 -1.10260 0.00028 0.00000 -0.05033 -0.05054 -1.15314 D25 0.90886 0.00063 0.00000 -0.03895 -0.03902 0.86983 D26 -0.98966 -0.00027 0.00000 0.03127 0.03073 -0.95893 D27 -2.93187 -0.00026 0.00000 0.03098 0.03091 -2.90096 D28 1.26309 -0.00055 0.00000 0.02970 0.02923 1.29232 D29 1.13241 0.00004 0.00000 0.02764 0.02690 1.15930 D30 -0.80980 0.00005 0.00000 0.02735 0.02708 -0.78273 D31 -2.89803 -0.00025 0.00000 0.02608 0.02539 -2.87263 D32 -3.09933 -0.00011 0.00000 0.03987 0.03975 -3.05959 D33 1.24164 -0.00010 0.00000 0.03958 0.03993 1.28157 D34 -0.84658 -0.00040 0.00000 0.03831 0.03824 -0.80834 D35 0.55346 -0.00138 0.00000 -0.01860 -0.01898 0.53448 D36 -1.42498 -0.00179 0.00000 -0.03588 -0.03600 -1.46098 D37 2.81366 -0.00167 0.00000 -0.03971 -0.03984 2.77382 D38 -1.64124 -0.00085 0.00000 0.02150 0.02087 -1.62038 D39 2.66351 -0.00127 0.00000 0.00422 0.00384 2.66735 D40 0.61896 -0.00115 0.00000 0.00039 0.00001 0.61896 D41 2.63945 -0.00136 0.00000 0.00484 0.00458 2.64403 D42 0.66102 -0.00177 0.00000 -0.01243 -0.01244 0.64857 D43 -1.38353 -0.00165 0.00000 -0.01626 -0.01628 -1.39981 D44 -0.57199 0.00015 0.00000 0.03006 0.02993 -0.54206 D45 1.60719 -0.00002 0.00000 -0.00101 -0.00122 1.60597 D46 -2.63096 0.00011 0.00000 0.01855 0.01823 -2.61273 D47 -0.99345 0.00284 0.00000 -0.04460 -0.04440 -1.03785 D48 0.69647 0.00129 0.00000 -0.03052 -0.03143 0.66504 D49 2.51995 0.00127 0.00000 0.03344 0.03283 2.55279 D50 1.00098 0.00335 0.00000 -0.02294 -0.02252 0.97846 D51 2.69090 0.00181 0.00000 -0.00886 -0.00955 2.68135 D52 -1.76880 0.00178 0.00000 0.05510 0.05472 -1.71408 D53 3.03402 0.00320 0.00000 -0.01928 -0.01886 3.01516 D54 -1.55925 0.00165 0.00000 -0.00521 -0.00589 -1.56514 D55 0.26424 0.00163 0.00000 0.05876 0.05837 0.32261 D56 1.13582 -0.00145 0.00000 0.04755 0.04730 1.18312 D57 3.05993 -0.00138 0.00000 0.04460 0.04424 3.10417 D58 -1.14053 -0.00071 0.00000 0.05013 0.04992 -1.09061 D59 -0.87378 -0.00144 0.00000 0.06223 0.06263 -0.81114 D60 1.05033 -0.00137 0.00000 0.05928 0.05958 1.10991 D61 3.13306 -0.00070 0.00000 0.06481 0.06525 -3.08487 D62 -2.98277 -0.00103 0.00000 0.04430 0.04362 -2.93916 D63 -1.05866 -0.00096 0.00000 0.04136 0.04056 -1.01810 D64 1.02406 -0.00029 0.00000 0.04689 0.04624 1.07030 D65 -0.05835 0.00055 0.00000 -0.04805 -0.04850 -0.10685 D66 1.80199 0.00118 0.00000 -0.03201 -0.03238 1.76961 D67 -1.89304 0.00297 0.00000 -0.11376 -0.11314 -2.00618 D68 -1.83575 -0.00044 0.00000 -0.04778 -0.04791 -1.88366 D69 0.02459 0.00019 0.00000 -0.03174 -0.03179 -0.00721 D70 -0.93824 -0.00146 0.00000 -0.03244 -0.03275 -0.97099 D71 2.61274 0.00198 0.00000 -0.11349 -0.11255 2.50019 D72 1.90773 -0.00303 0.00000 -0.00133 -0.00191 1.90582 D73 -2.51512 -0.00240 0.00000 0.01472 0.01421 -2.50091 D74 2.80524 -0.00405 0.00000 0.01402 0.01325 2.81849 D75 0.07304 -0.00062 0.00000 -0.06703 -0.06656 0.00648 D76 -2.01902 -0.00043 0.00000 0.05776 0.05856 -1.96045 D77 1.12437 -0.00053 0.00000 0.11321 0.11375 1.23812 D78 -0.06387 -0.00005 0.00000 0.05108 0.05116 -0.01271 D79 3.07952 -0.00015 0.00000 0.10653 0.10634 -3.09732 D80 2.52168 0.00231 0.00000 -0.00013 -0.00010 2.52158 D81 -0.61812 0.00221 0.00000 0.05532 0.05509 -0.56304 D82 1.93486 -0.00094 0.00000 0.01888 0.01847 1.95333 D83 -1.20707 -0.00077 0.00000 0.02929 0.02886 -1.17821 D84 0.02232 -0.00033 0.00000 0.00236 0.00256 0.02488 D85 -3.11961 -0.00016 0.00000 0.01277 0.01295 -3.10667 D86 1.47477 0.00021 0.00000 0.03843 0.03847 1.51325 D87 -1.66715 0.00038 0.00000 0.04884 0.04885 -1.61830 D88 -2.61838 -0.00196 0.00000 0.08022 0.08022 -2.53817 D89 0.52288 -0.00179 0.00000 0.09063 0.09060 0.61347 D90 -1.40828 0.00027 0.00000 0.00474 0.00408 -1.40420 D91 2.99031 0.00050 0.00000 0.03126 0.03112 3.02143 D92 1.27553 -0.00261 0.00000 0.07416 0.07586 1.35139 D93 -0.06258 0.00041 0.00000 0.03010 0.02973 -0.03285 D94 3.07927 0.00027 0.00000 0.02192 0.02157 3.10085 D95 0.07763 -0.00027 0.00000 -0.04940 -0.04937 0.02826 D96 -3.06539 -0.00019 0.00000 -0.09335 -0.09320 3.12460 Item Value Threshold Converged? Maximum Force 0.009718 0.000450 NO RMS Force 0.002003 0.000300 NO Maximum Displacement 0.241959 0.001800 NO RMS Displacement 0.041020 0.001200 NO Predicted change in Energy= 2.727970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217398 -1.588662 1.234592 2 6 0 0.222252 -0.191233 1.352166 3 6 0 1.432922 0.490843 1.212329 4 6 0 2.710783 -0.113530 1.704063 5 6 0 2.515899 -1.586974 2.006386 6 6 0 1.475943 -2.197150 1.116114 7 6 0 1.505988 -1.486416 -0.878789 8 6 0 1.599291 -0.080395 -0.861203 9 6 0 3.018512 0.258578 -1.149007 10 6 0 2.864195 -2.011745 -1.187114 11 1 0 -0.717498 -2.137223 1.059322 12 1 0 -0.727574 0.362694 1.374211 13 1 0 1.427000 1.588552 1.118917 14 1 0 3.539391 0.035890 0.961581 15 1 0 3.048496 0.418909 2.634669 16 1 0 1.625131 -3.246660 0.821210 17 1 0 2.086486 -1.655969 3.049260 18 1 0 3.479962 -2.149781 2.008069 19 1 0 0.830589 0.605859 -1.222849 20 1 0 0.640297 -2.030318 -1.269295 21 8 0 3.744341 -0.930103 -1.365972 22 8 0 3.333677 -3.124550 -1.358071 23 8 0 3.659651 1.293890 -1.224952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402375 0.000000 3 C 2.408804 1.396605 0.000000 4 C 2.934857 2.514489 1.496662 0.000000 5 C 2.424619 2.763497 2.474003 1.516712 0.000000 6 C 1.402935 2.377217 2.690058 2.492385 1.498802 7 C 2.477357 2.881430 2.878831 3.163459 3.058475 8 C 2.928627 2.609124 2.157203 2.795909 3.366455 9 C 4.115833 3.778527 2.853761 2.893644 3.689877 10 C 3.612366 4.091707 3.750842 3.462031 3.240399 11 H 1.098030 2.180772 3.399184 4.032882 3.413878 12 H 2.172616 1.099769 2.170339 3.486817 3.836792 13 H 3.401647 2.161818 1.101692 2.210787 3.472357 14 H 3.708010 3.347768 2.169577 1.122585 2.184683 15 H 3.742416 3.163028 2.153672 1.124086 2.168401 16 H 2.213945 3.403765 3.762824 3.431409 2.225459 17 H 2.605962 2.915638 2.900045 2.139724 1.129930 18 H 3.399624 3.857304 3.434599 2.197811 1.116321 19 H 3.351259 2.763355 2.511200 3.552388 4.251675 20 H 2.577470 3.229405 3.625323 4.099006 3.800595 21 O 4.431248 4.509913 3.742911 3.340681 3.648746 22 O 4.334980 5.062678 4.826064 4.339459 3.788466 23 O 5.119333 4.545640 3.397579 3.385309 4.477622 6 7 8 9 10 6 C 0.000000 7 C 2.117943 0.000000 8 C 2.899250 1.409224 0.000000 9 C 3.679796 2.325027 1.487253 0.000000 10 C 2.695641 1.488543 2.331590 2.275880 0.000000 11 H 2.194994 3.020548 3.645061 4.957252 4.229745 12 H 3.387462 3.672059 3.256947 4.517813 5.009905 13 H 3.786019 3.667764 2.595370 3.073308 4.510593 14 H 3.044366 3.136735 2.664593 2.185290 3.043944 15 H 3.409207 4.284155 3.817148 3.787191 4.532998 16 H 1.100317 2.450031 3.585585 4.255580 2.663393 17 H 2.098260 3.974330 4.243998 4.707400 4.321837 18 H 2.194065 3.559575 4.006495 3.997532 3.256904 19 H 3.707301 2.225343 1.092078 2.216543 3.314917 20 H 2.533044 1.094416 2.210975 3.302942 2.225493 21 O 3.593298 2.357341 2.361786 1.409562 1.405915 22 O 3.229991 2.500729 3.538624 3.404203 1.219827 23 O 4.736722 3.533864 2.503209 1.220122 3.400206 11 12 13 14 15 11 H 0.000000 12 H 2.519691 0.000000 13 H 4.299281 2.492005 0.000000 14 H 4.780489 4.299309 2.626349 0.000000 15 H 4.816455 3.981284 2.508948 1.785190 0.000000 16 H 2.602971 4.343785 4.848418 3.802529 4.330242 17 H 3.471857 3.847041 3.832500 3.054787 2.324321 18 H 4.303365 4.941424 4.356647 2.424010 2.678984 19 H 3.889649 3.038374 2.608689 3.526217 4.453595 20 H 2.697682 3.819123 4.406663 4.201282 5.199911 21 O 5.219885 5.401662 4.229464 2.528370 4.278921 22 O 4.819816 6.009992 5.655460 3.925747 5.345971 23 O 6.012477 5.183678 3.250428 2.525461 4.004470 16 17 18 19 20 16 H 0.000000 17 H 2.776212 0.000000 18 H 2.460117 1.808232 0.000000 19 H 4.432987 4.994402 5.005153 0.000000 20 H 2.611435 4.569630 4.338097 2.643444 0.000000 21 O 3.826389 4.771754 3.597452 3.296909 3.294679 22 O 2.771878 4.810071 3.507488 4.494406 2.908526 23 O 5.379837 5.426362 4.726900 2.911526 4.490972 21 22 23 21 O 0.000000 22 O 2.232556 0.000000 23 O 2.230068 4.432448 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.159562 0.772052 -0.739489 2 6 0 2.236019 -0.627556 -0.783160 3 6 0 1.359831 -1.373578 0.008200 4 6 0 0.943173 -0.880781 1.358587 5 6 0 1.313277 0.580687 1.524569 6 6 0 1.280819 1.307422 0.214145 7 6 0 -0.294616 0.719387 -1.073452 8 6 0 -0.351595 -0.688158 -1.111954 9 6 0 -1.471085 -1.096272 -0.221951 10 6 0 -1.384325 1.177330 -0.168696 11 1 0 2.616200 1.387213 -1.526082 12 1 0 2.846042 -1.121826 -1.553264 13 1 0 1.281630 -2.461046 -0.149984 14 1 0 -0.156503 -1.035662 1.522668 15 1 0 1.449465 -1.488990 2.156909 16 1 0 0.966663 2.361711 0.235974 17 1 0 2.394584 0.612342 1.850936 18 1 0 0.712814 1.081470 2.321332 19 1 0 -0.154867 -1.302044 -1.993473 20 1 0 -0.048847 1.338764 -1.941619 21 8 0 -2.086282 0.056140 0.307524 22 8 0 -1.803124 2.267242 0.184401 23 8 0 -1.942287 -2.162774 0.137550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2125956 0.8819335 0.6831779 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7412652987 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999501 -0.021128 -0.000322 -0.023480 Ang= -3.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.375902119496E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9992 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 -0.008151330 0.014888407 0.001890165 2 6 -0.010991353 -0.013641887 0.001282078 3 6 0.007808786 0.002529718 -0.008164145 4 6 -0.001852152 0.000750330 0.000225781 5 6 0.000353508 0.000333278 -0.002171617 6 6 -0.000493317 -0.003739890 -0.004957834 7 6 0.007993189 -0.014938923 0.000990009 8 6 0.002681870 0.017316736 0.005639511 9 6 0.000400160 0.001334294 -0.002559619 10 6 0.000214023 0.000907750 -0.006511627 11 1 0.000338640 -0.000283416 0.001681653 12 1 0.000157664 -0.000059898 -0.000378966 13 1 0.000964451 0.000296109 -0.002042788 14 1 0.001311955 -0.000117260 0.002627545 15 1 -0.002237770 0.000126221 0.000821099 16 1 -0.002896264 -0.001412546 0.002621277 17 1 0.003195476 -0.002780210 0.001163211 18 1 0.000745874 0.000675889 -0.004069389 19 1 -0.003075974 0.000904717 0.004156408 20 1 -0.001798082 -0.002439132 0.005511875 21 8 0.003102119 -0.000179493 0.002133835 22 8 0.001338207 -0.002618346 0.001675734 23 8 0.000890319 0.002147551 -0.001564199 ------------------------------------------------------------------- Cartesian Forces: Max 0.017316736 RMS 0.004872612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013932448 RMS 0.002258779 Search for a saddle point. Step number 18 out of a maximum of 138 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 --- -0.04252 0.00133 0.00679 0.00875 0.01346 Eigenvalues --- 0.01760 0.01929 0.01969 0.02227 0.02275 Eigenvalues --- 0.02816 0.03274 0.03540 0.03751 0.03944 Eigenvalues --- 0.03980 0.04420 0.05028 0.05606 0.05909 Eigenvalues --- 0.06397 0.06767 0.07081 0.07174 0.07975 Eigenvalues --- 0.08340 0.08375 0.08777 0.09317 0.10180 Eigenvalues --- 0.10468 0.11353 0.11863 0.14189 0.15581 Eigenvalues --- 0.15944 0.17569 0.21291 0.24965 0.24999 Eigenvalues --- 0.27011 0.29094 0.29925 0.30592 0.31318 Eigenvalues --- 0.31370 0.31474 0.32122 0.32668 0.32716 Eigenvalues --- 0.32972 0.33571 0.33581 0.33732 0.34080 Eigenvalues --- 0.34169 0.36226 0.38934 0.41385 0.42654 Eigenvalues --- 0.48828 0.97212 0.976621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D89 D67 1 0.46124 0.45190 0.18253 -0.16897 0.15547 D5 D8 D47 R17 D17 1 -0.14585 -0.13767 0.13505 -0.13187 -0.12449 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03365 0.07833 -0.00650 -0.04252 2 R2 0.04381 -0.10665 -0.00629 0.00133 3 R3 -0.00207 0.00010 -0.00134 0.00679 4 R4 0.04915 -0.11169 0.00452 0.00875 5 R5 -0.00233 -0.00182 0.00004 0.01346 6 R6 0.03106 -0.02563 -0.00060 0.01760 7 R7 -0.31661 0.46124 -0.00047 0.01929 8 R8 0.00609 -0.00442 0.00293 0.01969 9 R9 0.00732 -0.00780 -0.00326 0.02227 10 R10 0.00861 0.00099 0.00155 0.02275 11 R11 -0.00160 0.00306 0.00040 0.02816 12 R12 0.01812 -0.02688 -0.00269 0.03274 13 R13 -0.00301 0.00243 -0.00059 0.03540 14 R14 0.00010 -0.00110 0.00345 0.03751 15 R15 -0.28639 0.45190 0.00210 0.03944 16 R16 0.00630 -0.00524 -0.00186 0.03980 17 R17 0.06922 -0.13187 0.00079 0.04420 18 R18 0.00243 -0.01542 0.00280 0.05028 19 R19 0.01208 -0.00807 0.00290 0.05606 20 R20 0.00075 -0.02133 0.00265 0.05909 21 R21 0.29750 0.10367 -0.00070 0.06397 22 R22 0.01243 -0.00975 0.00167 0.06767 23 R23 -0.00421 -0.01503 0.00096 0.07081 24 R24 0.00157 -0.01029 -0.00316 0.07174 25 R25 -0.00254 -0.01355 -0.00441 0.07975 26 R26 0.00159 -0.01032 0.00295 0.08340 27 A1 -0.01861 0.02675 -0.00007 0.08375 28 A2 0.02735 -0.03715 -0.00194 0.08777 29 A3 -0.00581 0.01253 0.00099 0.09317 30 A4 -0.01759 0.01186 0.00398 0.10180 31 A5 0.02402 -0.02824 -0.00305 0.10468 32 A6 -0.00355 0.01644 -0.00219 0.11353 33 A7 -0.03534 0.03212 0.00212 0.11863 34 A8 0.01966 -0.03647 0.00440 0.14189 35 A9 -0.01689 0.02371 -0.00095 0.15581 36 A10 0.11044 -0.06776 0.00068 0.15944 37 A11 -0.00749 0.00480 0.00497 0.17569 38 A12 0.01667 -0.04467 0.00269 0.21291 39 A13 -0.00762 0.01764 -0.00016 0.24965 40 A14 0.01088 0.02813 -0.00032 0.24999 41 A15 -0.00496 -0.02599 -0.00062 0.27011 42 A16 -0.00600 0.00992 0.00177 0.29094 43 A17 0.00540 -0.02306 -0.00003 0.29925 44 A18 0.00281 -0.00934 -0.00877 0.30592 45 A19 -0.00898 0.02207 -0.00008 0.31318 46 A20 0.01125 -0.01814 -0.00004 0.31370 47 A21 -0.00481 0.00182 -0.00049 0.31474 48 A22 0.00115 -0.00157 -0.00147 0.32122 49 A23 0.00084 -0.00882 -0.00052 0.32668 50 A24 0.00233 0.00265 -0.00006 0.32716 51 A25 -0.03650 0.06027 0.00018 0.32972 52 A26 0.04770 -0.04176 0.00108 0.33571 53 A27 -0.01849 0.00925 0.00246 0.33581 54 A28 0.07679 -0.09290 0.00390 0.33732 55 A29 -0.01138 0.01476 -0.00035 0.34080 56 A30 0.01547 -0.04412 -0.00187 0.34169 57 A31 -0.02848 0.01375 0.00539 0.36226 58 A32 0.02494 -0.03361 0.00396 0.38934 59 A33 0.14690 -0.10750 0.00034 0.41385 60 A34 -0.01563 0.01316 0.01177 0.42654 61 A35 -0.05285 0.04968 0.01650 0.48828 62 A36 -0.03011 0.02213 -0.00020 0.97212 63 A37 0.03772 -0.02848 0.00398 0.97662 64 A38 -0.01318 -0.04094 0.000001000.00000 65 A39 0.11861 -0.08599 0.000001000.00000 66 A40 -0.00853 0.02104 0.000001000.00000 67 A41 0.01633 -0.01414 0.000001000.00000 68 A42 -0.07108 0.04678 0.000001000.00000 69 A43 0.00578 0.00027 0.000001000.00000 70 A44 -0.01643 0.03163 0.000001000.00000 71 A45 0.09959 -0.08727 0.000001000.00000 72 A46 0.00714 -0.01057 0.000001000.00000 73 A47 0.00420 0.00484 0.000001000.00000 74 A48 -0.01129 0.00607 0.000001000.00000 75 A49 0.01021 -0.00856 0.000001000.00000 76 A50 0.00326 0.00547 0.000001000.00000 77 A51 -0.01339 0.00297 0.000001000.00000 78 A52 -0.14172 0.06604 0.000001000.00000 79 A53 0.00679 -0.01769 0.000001000.00000 80 D1 -0.02816 0.03232 0.000001000.00000 81 D2 -0.01128 0.03453 0.000001000.00000 82 D3 -0.04386 0.01845 0.000001000.00000 83 D4 -0.02698 0.02066 0.000001000.00000 84 D5 0.12669 -0.14585 0.000001000.00000 85 D6 0.02609 -0.03368 0.000001000.00000 86 D7 -0.02499 0.04773 0.000001000.00000 87 D8 0.14655 -0.13767 0.000001000.00000 88 D9 0.04595 -0.02550 0.000001000.00000 89 D10 -0.00514 0.05590 0.000001000.00000 90 D11 -0.14754 0.12177 0.000001000.00000 91 D12 -0.01133 0.02484 0.000001000.00000 92 D13 0.01671 -0.04436 0.000001000.00000 93 D14 -0.16750 0.12448 0.000001000.00000 94 D15 -0.03128 0.02755 0.000001000.00000 95 D16 -0.00325 -0.04165 0.000001000.00000 96 D17 0.19534 -0.12449 0.000001000.00000 97 D18 0.18988 -0.07974 0.000001000.00000 98 D19 0.19669 -0.09032 0.000001000.00000 99 D20 0.11185 -0.04669 0.000001000.00000 100 D21 0.10639 -0.00194 0.000001000.00000 101 D22 0.11320 -0.01252 0.000001000.00000 102 D23 0.03486 0.04000 0.000001000.00000 103 D24 0.02940 0.08475 0.000001000.00000 104 D25 0.03621 0.07417 0.000001000.00000 105 D26 -0.02274 -0.02617 0.000001000.00000 106 D27 -0.02078 -0.02414 0.000001000.00000 107 D28 -0.03500 -0.02289 0.000001000.00000 108 D29 -0.04089 -0.00903 0.000001000.00000 109 D30 -0.03894 -0.00700 0.000001000.00000 110 D31 -0.05316 -0.00575 0.000001000.00000 111 D32 -0.01247 -0.03535 0.000001000.00000 112 D33 -0.01051 -0.03332 0.000001000.00000 113 D34 -0.02473 -0.03207 0.000001000.00000 114 D35 -0.09299 0.00470 0.000001000.00000 115 D36 -0.09617 0.00559 0.000001000.00000 116 D37 -0.10329 0.01260 0.000001000.00000 117 D38 -0.09734 -0.05052 0.000001000.00000 118 D39 -0.10052 -0.04963 0.000001000.00000 119 D40 -0.10765 -0.04262 0.000001000.00000 120 D41 -0.10050 -0.03121 0.000001000.00000 121 D42 -0.10368 -0.03033 0.000001000.00000 122 D43 -0.11081 -0.02332 0.000001000.00000 123 D44 0.00751 -0.05662 0.000001000.00000 124 D45 0.00115 -0.00714 0.000001000.00000 125 D46 0.00610 -0.03482 0.000001000.00000 126 D47 -0.06434 0.13505 0.000001000.00000 127 D48 0.01234 0.06980 0.000001000.00000 128 D49 0.07756 -0.04132 0.000001000.00000 129 D50 -0.05478 0.12349 0.000001000.00000 130 D51 0.02189 0.05824 0.000001000.00000 131 D52 0.08712 -0.05288 0.000001000.00000 132 D53 -0.05082 0.12115 0.000001000.00000 133 D54 0.02585 0.05591 0.000001000.00000 134 D55 0.09107 -0.05522 0.000001000.00000 135 D56 -0.01137 -0.03694 0.000001000.00000 136 D57 -0.02463 -0.03305 0.000001000.00000 137 D58 -0.02121 -0.03907 0.000001000.00000 138 D59 -0.00473 -0.07038 0.000001000.00000 139 D60 -0.01798 -0.06649 0.000001000.00000 140 D61 -0.01456 -0.07251 0.000001000.00000 141 D62 -0.02814 -0.02860 0.000001000.00000 142 D63 -0.04140 -0.02471 0.000001000.00000 143 D64 -0.03798 -0.03072 0.000001000.00000 144 D65 0.01404 0.04176 0.000001000.00000 145 D66 0.01127 -0.00718 0.000001000.00000 146 D67 -0.13798 0.15547 0.000001000.00000 147 D68 0.00345 0.06882 0.000001000.00000 148 D69 0.00068 0.01988 0.000001000.00000 149 D70 -0.01096 0.02560 0.000001000.00000 150 D71 -0.14858 0.18253 0.000001000.00000 151 D72 0.15546 -0.06045 0.000001000.00000 152 D73 0.15269 -0.10940 0.000001000.00000 153 D74 0.14105 -0.10367 0.000001000.00000 154 D75 0.00344 0.05326 0.000001000.00000 155 D76 0.02368 -0.07038 0.000001000.00000 156 D77 0.02232 -0.06746 0.000001000.00000 157 D78 -0.00103 -0.06513 0.000001000.00000 158 D79 -0.00240 -0.06222 0.000001000.00000 159 D80 -0.15374 0.06821 0.000001000.00000 160 D81 -0.15511 0.07113 0.000001000.00000 161 D82 0.03319 -0.00915 0.000001000.00000 162 D83 0.02776 -0.05435 0.000001000.00000 163 D84 -0.00006 0.03136 0.000001000.00000 164 D85 -0.00549 -0.01384 0.000001000.00000 165 D86 0.02897 -0.00177 0.000001000.00000 166 D87 0.02354 -0.04698 0.000001000.00000 167 D88 0.15956 -0.12376 0.000001000.00000 168 D89 0.15412 -0.16897 0.000001000.00000 169 D90 0.00211 0.01710 0.000001000.00000 170 D91 0.02454 -0.01849 0.000001000.00000 171 D92 0.10425 -0.12002 0.000001000.00000 172 D93 -0.00085 -0.07158 0.000001000.00000 173 D94 0.00349 -0.03605 0.000001000.00000 174 D95 0.00119 0.08409 0.000001000.00000 175 D96 0.00272 0.08195 0.000001000.00000 RFO step: Lambda0=9.723826077D-04 Lambda=-9.19854622D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05076930 RMS(Int)= 0.00216540 Iteration 2 RMS(Cart)= 0.00238579 RMS(Int)= 0.00071937 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00071937 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65010 -0.00775 0.00000 -0.02802 -0.02841 2.62170 R2 2.65116 0.01005 0.00000 -0.00259 -0.00303 2.64813 R3 2.07498 -0.00042 0.00000 -0.00218 -0.00218 2.07280 R4 2.63920 0.01273 0.00000 -0.00105 -0.00098 2.63823 R5 2.07826 -0.00017 0.00000 -0.00259 -0.00259 2.07567 R6 2.82828 0.00090 0.00000 -0.00850 -0.00844 2.81984 R7 4.07652 -0.00591 0.00000 -0.00704 -0.00623 4.07029 R8 2.08190 0.00046 0.00000 -0.00070 -0.00070 2.08120 R9 2.86617 0.00113 0.00000 -0.00145 -0.00135 2.86482 R10 2.12138 0.00058 0.00000 0.00095 0.00082 2.12220 R11 2.12421 0.00007 0.00000 -0.00203 -0.00203 2.12218 R12 2.83233 0.00067 0.00000 -0.01086 -0.01075 2.82157 R13 2.13526 0.00003 0.00000 -0.00548 -0.00548 2.12978 R14 2.10954 0.00030 0.00000 0.00460 0.00460 2.11414 R15 4.00233 -0.00350 0.00000 0.04097 0.04085 4.04318 R16 2.07930 0.00025 0.00000 0.00045 0.00045 2.07975 R17 2.66305 0.01393 0.00000 0.00884 0.00976 2.67280 R18 2.81294 0.00330 0.00000 -0.00322 -0.00314 2.80979 R19 2.06815 0.00067 0.00000 -0.00050 -0.00050 2.06764 R20 2.81050 0.00305 0.00000 0.00254 0.00282 2.81332 R21 5.03535 -0.00227 0.00000 -0.02597 -0.02638 5.00897 R22 2.06373 0.00136 0.00000 0.00122 0.00122 2.06495 R23 2.66369 0.00342 0.00000 -0.00406 -0.00450 2.65919 R24 2.30570 0.00239 0.00000 -0.00096 -0.00096 2.30474 R25 2.65679 0.00353 0.00000 -0.00111 -0.00168 2.65511 R26 2.30514 0.00267 0.00000 -0.00070 -0.00070 2.30443 A1 2.02213 0.00021 0.00000 0.01559 0.01437 2.03651 A2 2.11082 0.00023 0.00000 -0.00229 -0.00167 2.10914 A3 2.13369 -0.00039 0.00000 -0.01173 -0.01118 2.12251 A4 2.07289 0.00082 0.00000 0.00021 -0.00044 2.07246 A5 2.09508 -0.00040 0.00000 0.00209 0.00241 2.09748 A6 2.09983 -0.00031 0.00000 -0.00096 -0.00063 2.09920 A7 2.10601 -0.00083 0.00000 0.00033 -0.00001 2.10600 A8 1.60457 0.00167 0.00000 0.02233 0.02291 1.62748 A9 2.08340 0.00030 0.00000 -0.00174 -0.00180 2.08160 A10 1.71432 -0.00011 0.00000 -0.00565 -0.00647 1.70785 A11 2.02061 0.00037 0.00000 -0.00076 -0.00036 2.02026 A12 1.75459 -0.00127 0.00000 -0.01187 -0.01176 1.74283 A13 1.92632 -0.00050 0.00000 0.02102 0.01898 1.94530 A14 1.93816 0.00062 0.00000 -0.01644 -0.01612 1.92204 A15 1.91478 0.00026 0.00000 -0.00791 -0.00725 1.90753 A16 1.93476 0.00014 0.00000 -0.01518 -0.01436 1.92041 A17 1.91106 0.00014 0.00000 0.00544 0.00626 1.91732 A18 1.83667 -0.00065 0.00000 0.01261 0.01209 1.84877 A19 1.94577 0.00235 0.00000 0.01796 0.01430 1.96007 A20 1.86724 -0.00019 0.00000 0.02239 0.02336 1.89060 A21 1.95964 -0.00081 0.00000 -0.01852 -0.01763 1.94201 A22 1.83348 -0.00100 0.00000 0.00477 0.00464 1.83813 A23 1.97672 -0.00064 0.00000 -0.01834 -0.01660 1.96012 A24 1.87133 0.00020 0.00000 -0.00491 -0.00528 1.86605 A25 1.97764 -0.00084 0.00000 0.02637 0.02655 2.00419 A26 1.51749 0.00244 0.00000 0.03185 0.03259 1.55008 A27 2.16273 0.00030 0.00000 -0.01832 -0.01928 2.14344 A28 1.99657 -0.00274 0.00000 -0.06526 -0.06605 1.93052 A29 2.04141 0.00037 0.00000 -0.01322 -0.01228 2.02913 A30 1.63656 0.00058 0.00000 0.03780 0.03812 1.67468 A31 1.90075 -0.00036 0.00000 -0.00309 -0.00448 1.89627 A32 1.66053 0.00399 0.00000 0.05161 0.05219 1.71272 A33 1.72955 -0.00362 0.00000 -0.09615 -0.09570 1.63385 A34 1.86950 -0.00139 0.00000 -0.00114 -0.00150 1.86801 A35 2.15637 0.00111 0.00000 0.01768 0.01560 2.17196 A36 2.06286 0.00074 0.00000 0.02429 0.02458 2.08745 A37 1.84532 -0.00108 0.00000 -0.00063 -0.00066 1.84467 A38 1.77139 0.00300 0.00000 0.04432 0.04439 1.81577 A39 1.66857 -0.00167 0.00000 -0.06160 -0.06183 1.60674 A40 1.86311 -0.00099 0.00000 -0.00385 -0.00466 1.85845 A41 1.67125 -0.00141 0.00000 0.02095 0.02024 1.69149 A42 2.18490 0.00073 0.00000 0.00954 0.00869 2.19359 A43 0.96141 0.00177 0.00000 0.03649 0.03713 0.99854 A44 2.05374 0.00039 0.00000 0.01165 0.01297 2.06671 A45 2.36259 0.00000 0.00000 -0.05593 -0.05650 2.30610 A46 1.90600 -0.00004 0.00000 0.00371 0.00387 1.90987 A47 2.35587 -0.00006 0.00000 -0.00351 -0.00368 2.35218 A48 2.02128 0.00010 0.00000 -0.00038 -0.00057 2.02071 A49 1.90292 0.00004 0.00000 0.00366 0.00358 1.90650 A50 2.34922 -0.00013 0.00000 -0.00147 -0.00144 2.34778 A51 2.02983 0.00015 0.00000 -0.00226 -0.00221 2.02761 A52 1.47988 -0.00138 0.00000 -0.00008 -0.00039 1.47949 A53 1.88267 0.00240 0.00000 -0.00036 -0.00120 1.88147 D1 0.10810 -0.00106 0.00000 -0.03793 -0.03809 0.07001 D2 3.06275 -0.00041 0.00000 -0.02992 -0.02994 3.03282 D3 -2.84332 -0.00129 0.00000 -0.04560 -0.04581 -2.88913 D4 0.11133 -0.00064 0.00000 -0.03759 -0.03765 0.07368 D5 0.70301 -0.00054 0.00000 -0.00995 -0.01028 0.69273 D6 -1.30938 0.00149 0.00000 0.04354 0.04328 -1.26610 D7 -2.92362 -0.00083 0.00000 -0.02383 -0.02355 -2.94717 D8 -2.63149 -0.00023 0.00000 -0.00099 -0.00134 -2.63283 D9 1.63930 0.00180 0.00000 0.05250 0.05223 1.69153 D10 0.02507 -0.00052 0.00000 -0.01487 -0.01461 0.01047 D11 -0.61154 0.00013 0.00000 0.01205 0.01243 -0.59911 D12 1.14677 0.00090 0.00000 0.01910 0.01887 1.16564 D13 2.94847 0.00046 0.00000 0.01813 0.01836 2.96682 D14 2.71752 -0.00051 0.00000 0.00369 0.00393 2.72145 D15 -1.80736 0.00026 0.00000 0.01074 0.01037 -1.79699 D16 -0.00566 -0.00018 0.00000 0.00976 0.00986 0.00420 D17 0.23968 0.00125 0.00000 0.07085 0.07111 0.31079 D18 2.39256 0.00151 0.00000 0.05478 0.05472 2.44728 D19 -1.86765 0.00123 0.00000 0.05578 0.05583 -1.81182 D20 -1.45681 -0.00048 0.00000 0.04783 0.04799 -1.40882 D21 0.69607 -0.00022 0.00000 0.03176 0.03160 0.72767 D22 2.71905 -0.00050 0.00000 0.03277 0.03271 2.75175 D23 2.97716 0.00093 0.00000 0.06474 0.06504 3.04220 D24 -1.15314 0.00118 0.00000 0.04867 0.04865 -1.10449 D25 0.86983 0.00091 0.00000 0.04968 0.04976 0.91959 D26 -0.95893 0.00024 0.00000 0.00559 0.00510 -0.95383 D27 -2.90096 0.00053 0.00000 -0.00691 -0.00696 -2.90792 D28 1.29232 -0.00008 0.00000 -0.01138 -0.01121 1.28111 D29 1.15930 -0.00030 0.00000 0.00944 0.00862 1.16792 D30 -0.78273 -0.00001 0.00000 -0.00306 -0.00344 -0.78617 D31 -2.87263 -0.00062 0.00000 -0.00752 -0.00769 -2.88032 D32 -3.05959 -0.00027 0.00000 0.00388 0.00342 -3.05616 D33 1.28157 0.00002 0.00000 -0.00862 -0.00864 1.27293 D34 -0.80834 -0.00059 0.00000 -0.01308 -0.01288 -0.82122 D35 0.53448 -0.00173 0.00000 -0.11941 -0.12037 0.41411 D36 -1.46098 -0.00164 0.00000 -0.14707 -0.14754 -1.60852 D37 2.77382 -0.00131 0.00000 -0.14467 -0.14552 2.62831 D38 -1.62038 -0.00227 0.00000 -0.10258 -0.10295 -1.72332 D39 2.66735 -0.00217 0.00000 -0.13024 -0.13012 2.53723 D40 0.61896 -0.00185 0.00000 -0.12785 -0.12809 0.49087 D41 2.64403 -0.00164 0.00000 -0.11239 -0.11300 2.53103 D42 0.64857 -0.00155 0.00000 -0.14005 -0.14018 0.50840 D43 -1.39981 -0.00122 0.00000 -0.13765 -0.13815 -1.53796 D44 -0.54206 0.00068 0.00000 -0.02545 -0.02560 -0.56766 D45 1.60597 0.00057 0.00000 -0.02083 -0.02252 1.58345 D46 -2.61273 0.00043 0.00000 -0.01487 -0.01559 -2.62832 D47 -1.03785 0.00117 0.00000 0.10295 0.10308 -0.93477 D48 0.66504 0.00232 0.00000 0.12259 0.12119 0.78623 D49 2.55279 0.00143 0.00000 0.11834 0.11847 2.67126 D50 0.97846 0.00152 0.00000 0.14077 0.14083 1.11929 D51 2.68135 0.00267 0.00000 0.16041 0.15894 2.84029 D52 -1.71408 0.00178 0.00000 0.15616 0.15622 -1.55787 D53 3.01516 0.00081 0.00000 0.12831 0.12882 -3.13921 D54 -1.56514 0.00196 0.00000 0.14795 0.14693 -1.41821 D55 0.32261 0.00107 0.00000 0.14370 0.14421 0.46682 D56 1.18312 -0.00193 0.00000 -0.02612 -0.02598 1.15715 D57 3.10417 -0.00192 0.00000 -0.00752 -0.00749 3.09668 D58 -1.09061 -0.00092 0.00000 0.01096 0.00893 -1.08168 D59 -0.81114 -0.00176 0.00000 -0.06089 -0.05919 -0.87033 D60 1.10991 -0.00175 0.00000 -0.04229 -0.04071 1.06920 D61 -3.08487 -0.00075 0.00000 -0.02381 -0.02429 -3.10916 D62 -2.93916 -0.00153 0.00000 -0.04386 -0.04238 -2.98153 D63 -1.01810 -0.00152 0.00000 -0.02527 -0.02389 -1.04200 D64 1.07030 -0.00052 0.00000 -0.00678 -0.00748 1.06282 D65 -0.10685 0.00130 0.00000 0.00511 0.00540 -0.10145 D66 1.76961 0.00382 0.00000 0.05276 0.05286 1.82247 D67 -2.00618 0.00405 0.00000 0.08285 0.08363 -1.92256 D68 -1.88366 -0.00247 0.00000 -0.05130 -0.05108 -1.93474 D69 -0.00721 0.00005 0.00000 -0.00364 -0.00362 -0.01082 D70 -0.97099 -0.00147 0.00000 -0.04842 -0.04850 -1.01949 D71 2.50019 0.00028 0.00000 0.02644 0.02715 2.52734 D72 1.90582 -0.00327 0.00000 -0.11863 -0.11907 1.78675 D73 -2.50091 -0.00076 0.00000 -0.07097 -0.07160 -2.57251 D74 2.81849 -0.00227 0.00000 -0.11575 -0.11648 2.70201 D75 0.00648 -0.00052 0.00000 -0.04089 -0.04084 -0.03436 D76 -1.96045 -0.00034 0.00000 0.02320 0.02387 -1.93659 D77 1.23812 -0.00185 0.00000 0.02483 0.02547 1.26359 D78 -0.01271 0.00043 0.00000 0.03857 0.03842 0.02571 D79 -3.09732 -0.00107 0.00000 0.04021 0.04002 -3.05729 D80 2.52158 0.00141 0.00000 0.09949 0.09922 2.62080 D81 -0.56304 -0.00010 0.00000 0.10112 0.10083 -0.46221 D82 1.95333 -0.00084 0.00000 -0.01665 -0.01656 1.93677 D83 -1.17821 -0.00053 0.00000 0.00682 0.00704 -1.17118 D84 0.02488 -0.00052 0.00000 -0.03229 -0.03221 -0.00733 D85 -3.10667 -0.00021 0.00000 -0.00883 -0.00861 -3.11528 D86 1.51325 -0.00096 0.00000 0.01026 0.00898 1.52223 D87 -1.61830 -0.00065 0.00000 0.03372 0.03258 -1.58572 D88 -2.53817 -0.00093 0.00000 -0.05941 -0.05914 -2.59731 D89 0.61347 -0.00062 0.00000 -0.03594 -0.03554 0.57793 D90 -1.40420 0.00016 0.00000 0.03988 0.03938 -1.36482 D91 3.02143 0.00056 0.00000 0.06290 0.06124 3.08267 D92 1.35139 -0.00171 0.00000 -0.02331 -0.02107 1.33032 D93 -0.03285 0.00072 0.00000 0.05648 0.05629 0.02343 D94 3.10085 0.00048 0.00000 0.03802 0.03765 3.13850 D95 0.02826 -0.00070 0.00000 -0.05864 -0.05846 -0.03020 D96 3.12460 0.00048 0.00000 -0.05995 -0.05975 3.06485 Item Value Threshold Converged? Maximum Force 0.013932 0.000450 NO RMS Force 0.002259 0.000300 NO Maximum Displacement 0.321588 0.001800 NO RMS Displacement 0.050849 0.001200 NO Predicted change in Energy=-6.303061D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188434 -1.566808 1.262877 2 6 0 0.192628 -0.181482 1.337553 3 6 0 1.406864 0.494385 1.203763 4 6 0 2.671265 -0.101813 1.725768 5 6 0 2.523540 -1.591026 1.967989 6 6 0 1.435613 -2.194277 1.142223 7 6 0 1.544079 -1.491671 -0.875768 8 6 0 1.639972 -0.080641 -0.858838 9 6 0 3.058267 0.250040 -1.167793 10 6 0 2.895040 -2.015961 -1.208685 11 1 0 -0.748970 -2.119830 1.126577 12 1 0 -0.754496 0.374730 1.330009 13 1 0 1.403897 1.590297 1.094784 14 1 0 3.513715 0.089504 1.008240 15 1 0 2.957543 0.413525 2.681603 16 1 0 1.544965 -3.261681 0.897457 17 1 0 2.205873 -1.746143 3.038140 18 1 0 3.499564 -2.122123 1.837892 19 1 0 0.861644 0.615040 -1.181756 20 1 0 0.655874 -2.047866 -1.190257 21 8 0 3.786495 -0.939652 -1.353478 22 8 0 3.352555 -3.125875 -1.422787 23 8 0 3.698772 1.283835 -1.259872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387343 0.000000 3 C 2.395116 1.396089 0.000000 4 C 2.919748 2.510119 1.492197 0.000000 5 C 2.439362 2.795964 2.485950 1.515998 0.000000 6 C 1.401332 2.373712 2.689520 2.499153 1.493113 7 C 2.533223 2.905478 2.878836 3.157569 3.009347 8 C 2.969398 2.632319 2.153907 2.782840 3.324590 9 C 4.176725 3.830777 2.900192 2.940453 3.675402 10 C 3.692705 4.141457 3.786345 3.510705 3.226428 11 H 1.096877 2.165250 3.389350 4.016146 3.420078 12 H 2.159443 1.098396 2.168348 3.481316 3.875143 13 H 3.387170 2.159934 1.101322 2.206263 3.483806 14 H 3.723668 3.348358 2.154294 1.123019 2.173878 15 H 3.688152 3.131335 2.143632 1.123009 2.171596 16 H 2.201432 3.392657 3.771064 3.455346 2.212405 17 H 2.693284 3.064851 3.003884 2.154700 1.127030 18 H 3.406258 3.866814 3.409931 2.186391 1.118755 19 H 3.345130 2.725609 2.450004 3.498899 4.189214 20 H 2.543184 3.176131 3.571884 4.043776 3.697486 21 O 4.492736 4.553278 3.776054 3.380453 3.612684 22 O 4.433412 5.125823 4.877577 4.418428 3.813186 23 O 5.178118 4.602914 3.456237 3.448164 4.479407 6 7 8 9 10 6 C 0.000000 7 C 2.139558 0.000000 8 C 2.917784 1.414386 0.000000 9 C 3.734148 2.326285 1.488746 0.000000 10 C 2.772813 1.486879 2.333035 2.272241 0.000000 11 H 2.185908 3.108383 3.715805 5.037407 4.329325 12 H 3.381071 3.692201 3.275956 4.559794 5.047721 13 H 3.785005 3.660772 2.581550 3.106844 4.531509 14 H 3.090650 3.151042 2.650630 2.228973 3.119374 15 H 3.389187 4.275809 3.809844 3.854183 4.587009 16 H 1.100554 2.505446 3.634915 4.345978 2.794701 17 H 2.094904 3.977612 4.275578 4.732989 4.310832 18 H 2.179232 3.403725 3.859803 3.854354 3.107789 19 H 3.690878 2.235526 1.092722 2.226785 3.325296 20 H 2.463716 1.094150 2.224469 3.324511 2.239470 21 O 3.650925 2.358254 2.364345 1.407182 1.405026 22 O 3.334939 2.498087 3.538987 3.398298 1.219454 23 O 4.794707 3.534639 2.502256 1.219614 3.396655 11 12 13 14 15 11 H 0.000000 12 H 2.502847 0.000000 13 H 4.289626 2.488292 0.000000 14 H 4.802671 4.289816 2.590599 0.000000 15 H 4.751234 3.950639 2.513285 1.792893 0.000000 16 H 2.572636 4.324130 4.858038 3.888276 4.322695 17 H 3.539041 4.022387 3.943555 3.033240 2.314366 18 H 4.307670 4.958754 4.327365 2.362164 2.726746 19 H 3.924537 2.996434 2.535310 3.479332 4.399880 20 H 2.710441 3.769596 4.360870 4.191539 5.132975 21 O 5.302258 5.435927 4.251047 2.590614 4.335912 22 O 4.932940 6.058052 5.690141 4.034169 5.434097 23 O 6.087897 5.231210 3.302238 2.570021 4.103912 16 17 18 19 20 16 H 0.000000 17 H 2.704844 0.000000 18 H 2.450198 1.804326 0.000000 19 H 4.451855 5.018929 4.854787 0.000000 20 H 2.573398 4.513632 4.154730 2.670858 0.000000 21 O 3.934842 4.736570 3.415466 3.316822 3.324992 22 O 2.944378 4.808161 3.414844 4.500797 2.913463 23 O 5.473086 5.466482 4.608295 2.915936 4.512684 21 22 23 21 O 0.000000 22 O 2.229950 0.000000 23 O 2.227185 4.426280 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.213211 0.770735 -0.715540 2 6 0 2.270239 -0.613638 -0.786107 3 6 0 1.392280 -1.362646 -0.000462 4 6 0 0.984467 -0.883803 1.352701 5 6 0 1.262714 0.596534 1.524258 6 6 0 1.322147 1.317080 0.217864 7 6 0 -0.297877 0.720197 -1.045845 8 6 0 -0.343831 -0.692894 -1.085203 9 6 0 -1.487505 -1.102416 -0.224584 10 6 0 -1.418345 1.168277 -0.177175 11 1 0 2.706711 1.393214 -1.471923 12 1 0 2.870794 -1.102509 -1.565088 13 1 0 1.312177 -2.448178 -0.168132 14 1 0 -0.105529 -1.092744 1.524236 15 1 0 1.537359 -1.469054 2.135606 16 1 0 1.062260 2.386295 0.239225 17 1 0 2.288475 0.714217 1.976099 18 1 0 0.537880 1.065943 2.235513 19 1 0 -0.093472 -1.314985 -1.947970 20 1 0 0.027138 1.352224 -1.877754 21 8 0 -2.097771 0.043048 0.319152 22 8 0 -1.877281 2.254343 0.134119 23 8 0 -1.966047 -2.171012 0.116822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207672 0.8631993 0.6696094 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.5868952071 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000598 0.004249 -0.003761 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.434469625186E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9991 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 -0.006575355 -0.000242190 -0.000773140 2 6 -0.009133501 0.000669655 0.001804464 3 6 0.007908951 0.004621569 -0.007575241 4 6 -0.000441000 0.000609369 -0.001031884 5 6 0.002723800 -0.001533977 -0.000965864 6 6 0.001984480 -0.003635303 -0.006019536 7 6 0.002848491 -0.009034878 0.005635516 8 6 -0.000646955 0.008740482 0.005007019 9 6 -0.000394450 0.002078683 0.002866628 10 6 -0.001856561 -0.000877776 -0.003538874 11 1 -0.001071595 -0.001362312 0.000931286 12 1 -0.001032794 0.001093902 0.000097092 13 1 0.001039475 0.000865916 -0.001793693 14 1 0.002102786 0.000851415 0.002587566 15 1 -0.001248078 -0.000148931 0.001201097 16 1 -0.002184083 -0.000599498 0.000346074 17 1 0.002137979 -0.001255409 0.001731270 18 1 0.000332361 0.000626093 -0.002883852 19 1 -0.001823625 -0.000166384 0.001730043 20 1 0.000094297 -0.001059550 0.001273050 21 8 0.002448848 0.000041124 -0.000562786 22 8 0.001639386 -0.003601905 0.001880862 23 8 0.001147141 0.003319905 -0.001947095 ------------------------------------------------------------------- Cartesian Forces: Max 0.009133501 RMS 0.003164267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010676201 RMS 0.001784967 Search for a saddle point. Step number 19 out of a maximum of 138 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 --- -0.04049 0.00149 0.00711 0.01219 0.01353 Eigenvalues --- 0.01760 0.01913 0.01940 0.02211 0.02259 Eigenvalues --- 0.02893 0.03300 0.03522 0.03819 0.03923 Eigenvalues --- 0.04006 0.04428 0.04976 0.05512 0.05857 Eigenvalues --- 0.06359 0.06764 0.07051 0.07154 0.07903 Eigenvalues --- 0.08344 0.08467 0.08687 0.09175 0.10169 Eigenvalues --- 0.10407 0.11579 0.11831 0.14163 0.15619 Eigenvalues --- 0.15968 0.17861 0.21342 0.24963 0.24987 Eigenvalues --- 0.26922 0.29220 0.29922 0.30595 0.31319 Eigenvalues --- 0.31370 0.31475 0.32136 0.32675 0.32717 Eigenvalues --- 0.33055 0.33574 0.33598 0.33859 0.34080 Eigenvalues --- 0.34174 0.36256 0.38990 0.41385 0.42673 Eigenvalues --- 0.48806 0.97212 0.976681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D89 D5 1 0.46476 0.44675 0.18570 -0.16722 -0.15027 D67 D17 D8 R17 D14 1 0.14999 -0.14573 -0.14265 -0.12860 0.12477 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03130 0.08317 -0.00700 -0.04049 2 R2 0.04487 -0.10365 0.00501 0.00149 3 R3 -0.00190 0.00055 0.00007 0.00711 4 R4 0.04949 -0.10644 -0.00207 0.01219 5 R5 -0.00215 -0.00116 -0.00007 0.01353 6 R6 0.03034 -0.02199 -0.00036 0.01760 7 R7 -0.31744 0.46476 -0.00191 0.01913 8 R8 0.00622 -0.00402 0.00151 0.01940 9 R9 0.00666 -0.00664 -0.00107 0.02211 10 R10 0.00870 0.00072 0.00038 0.02259 11 R11 -0.00145 0.00390 0.00040 0.02893 12 R12 0.02036 -0.02427 -0.00154 0.03300 13 R13 -0.00261 0.00415 -0.00007 0.03522 14 R14 -0.00024 -0.00215 0.00210 0.03819 15 R15 -0.29202 0.44675 -0.00052 0.03923 16 R16 0.00635 -0.00542 -0.00167 0.04006 17 R17 0.06776 -0.12860 0.00049 0.04428 18 R18 0.00239 -0.01263 0.00168 0.04976 19 R19 0.01221 -0.00783 0.00198 0.05512 20 R20 0.00081 -0.02058 -0.00179 0.05857 21 R21 0.29647 0.10462 -0.00059 0.06359 22 R22 0.01243 -0.00946 0.00034 0.06764 23 R23 -0.00314 -0.01296 0.00120 0.07051 24 R24 0.00162 -0.00955 -0.00210 0.07154 25 R25 -0.00193 -0.01184 -0.00267 0.07903 26 R26 0.00162 -0.00955 0.00027 0.08344 27 A1 -0.01880 0.02211 -0.00115 0.08467 28 A2 0.02680 -0.03593 0.00104 0.08687 29 A3 -0.00523 0.01570 -0.00053 0.09175 30 A4 -0.01766 0.01307 0.00333 0.10169 31 A5 0.02420 -0.02954 0.00275 0.10407 32 A6 -0.00378 0.01631 -0.00257 0.11579 33 A7 -0.03739 0.03393 -0.00027 0.11831 34 A8 0.01828 -0.04051 0.00225 0.14163 35 A9 -0.01698 0.02429 -0.00041 0.15619 36 A10 0.10987 -0.06896 -0.00016 0.15968 37 A11 -0.00642 0.00532 0.00257 0.17861 38 A12 0.01956 -0.04476 -0.00236 0.21342 39 A13 -0.01211 0.01341 0.00020 0.24963 40 A14 0.01132 0.03340 0.00034 0.24987 41 A15 -0.00348 -0.02356 -0.00055 0.26922 42 A16 -0.00161 0.01316 -0.00186 0.29220 43 A17 0.00549 -0.02455 -0.00004 0.29922 44 A18 0.00113 -0.01369 -0.00037 0.30595 45 A19 -0.01037 0.01774 0.00066 0.31319 46 A20 0.00806 -0.02450 0.00006 0.31370 47 A21 -0.00213 0.00757 0.00027 0.31475 48 A22 0.00263 -0.00450 -0.00059 0.32136 49 A23 0.00038 -0.00241 -0.00032 0.32675 50 A24 0.00284 0.00342 0.00020 0.32717 51 A25 -0.03779 0.05303 -0.00081 0.33055 52 A26 0.04519 -0.04636 -0.00043 0.33574 53 A27 -0.01950 0.01669 -0.00051 0.33598 54 A28 0.07911 -0.08315 0.00040 0.33859 55 A29 -0.01033 0.01985 0.00003 0.34080 56 A30 0.01530 -0.05514 0.00096 0.34174 57 A31 -0.02696 0.01530 0.00345 0.36256 58 A32 0.02103 -0.04208 -0.00284 0.38990 59 A33 0.15112 -0.09082 0.00008 0.41385 60 A34 -0.01407 0.01312 0.00219 0.42673 61 A35 -0.04799 0.04379 0.01817 0.48806 62 A36 -0.02898 0.01329 0.00001 0.97212 63 A37 0.03785 -0.03029 0.00553 0.97668 64 A38 -0.01616 -0.04884 0.000001000.00000 65 A39 0.12259 -0.07560 0.000001000.00000 66 A40 -0.00876 0.02234 0.000001000.00000 67 A41 0.01570 -0.02590 0.000001000.00000 68 A42 -0.06555 0.04231 0.000001000.00000 69 A43 0.00261 -0.00563 0.000001000.00000 70 A44 -0.01925 0.02943 0.000001000.00000 71 A45 0.10505 -0.07629 0.000001000.00000 72 A46 0.00681 -0.01013 0.000001000.00000 73 A47 0.00434 0.00532 0.000001000.00000 74 A48 -0.01096 0.00611 0.000001000.00000 75 A49 0.00897 -0.00738 0.000001000.00000 76 A50 0.00369 0.00486 0.000001000.00000 77 A51 -0.01257 0.00266 0.000001000.00000 78 A52 -0.14216 0.06683 0.000001000.00000 79 A53 0.00724 -0.01471 0.000001000.00000 80 D1 -0.02419 0.04179 0.000001000.00000 81 D2 -0.00724 0.04257 0.000001000.00000 82 D3 -0.04003 0.02849 0.000001000.00000 83 D4 -0.02308 0.02927 0.000001000.00000 84 D5 0.12821 -0.15027 0.000001000.00000 85 D6 0.02414 -0.04367 0.000001000.00000 86 D7 -0.02231 0.05111 0.000001000.00000 87 D8 0.14776 -0.14265 0.000001000.00000 88 D9 0.04369 -0.03605 0.000001000.00000 89 D10 -0.00275 0.05873 0.000001000.00000 90 D11 -0.14749 0.12071 0.000001000.00000 91 D12 -0.01360 0.02063 0.000001000.00000 92 D13 0.01667 -0.05062 0.000001000.00000 93 D14 -0.16741 0.12477 0.000001000.00000 94 D15 -0.03352 0.02468 0.000001000.00000 95 D16 -0.00325 -0.04657 0.000001000.00000 96 D17 0.19035 -0.14573 0.000001000.00000 97 D18 0.18793 -0.09648 0.000001000.00000 98 D19 0.19371 -0.10766 0.000001000.00000 99 D20 0.10909 -0.06271 0.000001000.00000 100 D21 0.10666 -0.01347 0.000001000.00000 101 D22 0.11244 -0.02465 0.000001000.00000 102 D23 0.02956 0.02398 0.000001000.00000 103 D24 0.02713 0.07323 0.000001000.00000 104 D25 0.03292 0.06205 0.000001000.00000 105 D26 -0.02199 -0.03192 0.000001000.00000 106 D27 -0.02026 -0.02535 0.000001000.00000 107 D28 -0.03503 -0.02370 0.000001000.00000 108 D29 -0.03993 -0.01569 0.000001000.00000 109 D30 -0.03820 -0.00912 0.000001000.00000 110 D31 -0.05296 -0.00748 0.000001000.00000 111 D32 -0.01210 -0.03988 0.000001000.00000 112 D33 -0.01038 -0.03330 0.000001000.00000 113 D34 -0.02514 -0.03166 0.000001000.00000 114 D35 -0.08271 0.03268 0.000001000.00000 115 D36 -0.08502 0.04321 0.000001000.00000 116 D37 -0.09216 0.04962 0.000001000.00000 117 D38 -0.08774 -0.02816 0.000001000.00000 118 D39 -0.09004 -0.01763 0.000001000.00000 119 D40 -0.09718 -0.01122 0.000001000.00000 120 D41 -0.09138 -0.00486 0.000001000.00000 121 D42 -0.09369 0.00568 0.000001000.00000 122 D43 -0.10083 0.01208 0.000001000.00000 123 D44 0.01248 -0.05201 0.000001000.00000 124 D45 0.00377 -0.00360 0.000001000.00000 125 D46 0.01009 -0.03366 0.000001000.00000 126 D47 -0.07116 0.11287 0.000001000.00000 127 D48 0.00714 0.03793 0.000001000.00000 128 D49 0.07117 -0.07304 0.000001000.00000 129 D50 -0.06531 0.09001 0.000001000.00000 130 D51 0.01299 0.01507 0.000001000.00000 131 D52 0.07702 -0.09590 0.000001000.00000 132 D53 -0.06018 0.09022 0.000001000.00000 133 D54 0.01812 0.01527 0.000001000.00000 134 D55 0.08215 -0.09569 0.000001000.00000 135 D56 -0.01101 -0.03375 0.000001000.00000 136 D57 -0.02526 -0.03262 0.000001000.00000 137 D58 -0.02084 -0.04413 0.000001000.00000 138 D59 -0.00144 -0.05865 0.000001000.00000 139 D60 -0.01569 -0.05752 0.000001000.00000 140 D61 -0.01127 -0.06903 0.000001000.00000 141 D62 -0.02497 -0.02444 0.000001000.00000 142 D63 -0.03922 -0.02331 0.000001000.00000 143 D64 -0.03480 -0.03482 0.000001000.00000 144 D65 0.01346 0.04568 0.000001000.00000 145 D66 0.00764 -0.01258 0.000001000.00000 146 D67 -0.14798 0.14999 0.000001000.00000 147 D68 0.00674 0.08139 0.000001000.00000 148 D69 0.00092 0.02313 0.000001000.00000 149 D70 -0.00647 0.03705 0.000001000.00000 150 D71 -0.15470 0.18570 0.000001000.00000 151 D72 0.16632 -0.03825 0.000001000.00000 152 D73 0.16050 -0.09651 0.000001000.00000 153 D74 0.15311 -0.08259 0.000001000.00000 154 D75 0.00488 0.06606 0.000001000.00000 155 D76 0.02058 -0.08196 0.000001000.00000 156 D77 0.01900 -0.08508 0.000001000.00000 157 D78 -0.00435 -0.07813 0.000001000.00000 158 D79 -0.00594 -0.08125 0.000001000.00000 159 D80 -0.16256 0.04665 0.000001000.00000 160 D81 -0.16415 0.04353 0.000001000.00000 161 D82 0.03486 -0.00660 0.000001000.00000 162 D83 0.02730 -0.05855 0.000001000.00000 163 D84 0.00287 0.03878 0.000001000.00000 164 D85 -0.00469 -0.01317 0.000001000.00000 165 D86 0.02881 -0.00963 0.000001000.00000 166 D87 0.02126 -0.06159 0.000001000.00000 167 D88 0.16437 -0.11526 0.000001000.00000 168 D89 0.15681 -0.16722 0.000001000.00000 169 D90 0.00069 0.00410 0.000001000.00000 170 D91 0.02120 -0.03921 0.000001000.00000 171 D92 0.09807 -0.11419 0.000001000.00000 172 D93 -0.00546 -0.08800 0.000001000.00000 173 D94 0.00075 -0.04699 0.000001000.00000 174 D95 0.00579 0.10264 0.000001000.00000 175 D96 0.00750 0.10528 0.000001000.00000 RFO step: Lambda0=1.174714711D-03 Lambda=-5.71917193D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05229473 RMS(Int)= 0.00218297 Iteration 2 RMS(Cart)= 0.00243556 RMS(Int)= 0.00070531 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00070530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62170 0.00506 0.00000 0.01745 0.01684 2.63854 R2 2.64813 0.00830 0.00000 -0.00060 -0.00113 2.64700 R3 2.07280 0.00149 0.00000 0.00488 0.00488 2.07768 R4 2.63823 0.01068 0.00000 0.00109 0.00103 2.63926 R5 2.07567 0.00144 0.00000 0.00349 0.00349 2.07915 R6 2.81984 0.00292 0.00000 -0.00064 -0.00062 2.81922 R7 4.07029 -0.00511 0.00000 0.02971 0.03057 4.10086 R8 2.08120 0.00104 0.00000 0.00164 0.00164 2.08283 R9 2.86482 0.00363 0.00000 0.01043 0.01129 2.87611 R10 2.12220 -0.00039 0.00000 0.00183 0.00175 2.12395 R11 2.12218 0.00064 0.00000 0.00473 0.00473 2.12691 R12 2.82157 0.00391 0.00000 0.00223 0.00219 2.82376 R13 2.12978 0.00121 0.00000 0.00316 0.00316 2.13293 R14 2.11414 0.00033 0.00000 0.00333 0.00333 2.11747 R15 4.04318 -0.00547 0.00000 0.02547 0.02503 4.06820 R16 2.07975 0.00029 0.00000 0.00071 0.00071 2.08046 R17 2.67280 0.00955 0.00000 -0.00190 -0.00157 2.67123 R18 2.80979 0.00185 0.00000 -0.00680 -0.00662 2.80318 R19 2.06764 0.00010 0.00000 -0.00450 -0.00450 2.06314 R20 2.81332 0.00181 0.00000 -0.00455 -0.00446 2.80887 R21 5.00897 -0.00134 0.00000 0.14641 0.14634 5.15530 R22 2.06495 0.00068 0.00000 -0.00096 -0.00096 2.06398 R23 2.65919 0.00373 0.00000 0.00319 0.00277 2.66196 R24 2.30474 0.00356 0.00000 0.00276 0.00276 2.30750 R25 2.65511 0.00395 0.00000 0.00622 0.00585 2.66097 R26 2.30443 0.00356 0.00000 0.00227 0.00227 2.30671 A1 2.03651 -0.00085 0.00000 0.01297 0.01212 2.04863 A2 2.10914 0.00097 0.00000 0.00044 0.00098 2.11012 A3 2.12251 -0.00012 0.00000 -0.01248 -0.01217 2.11034 A4 2.07246 -0.00073 0.00000 -0.00685 -0.00716 2.06530 A5 2.09748 0.00071 0.00000 0.00701 0.00713 2.10461 A6 2.09920 0.00004 0.00000 -0.00083 -0.00060 2.09859 A7 2.10600 0.00003 0.00000 0.00270 0.00235 2.10836 A8 1.62748 0.00052 0.00000 -0.02923 -0.02838 1.59910 A9 2.08160 -0.00042 0.00000 0.00671 0.00593 2.08752 A10 1.70785 -0.00079 0.00000 0.01509 0.01351 1.72136 A11 2.02026 0.00042 0.00000 0.00246 0.00317 2.02343 A12 1.74283 0.00017 0.00000 -0.01433 -0.01376 1.72907 A13 1.94530 0.00046 0.00000 0.02470 0.02241 1.96771 A14 1.92204 0.00036 0.00000 -0.01170 -0.01225 1.90979 A15 1.90753 0.00004 0.00000 -0.00702 -0.00569 1.90184 A16 1.92041 -0.00044 0.00000 -0.00481 -0.00306 1.91735 A17 1.91732 0.00017 0.00000 -0.00323 -0.00287 1.91445 A18 1.84877 -0.00064 0.00000 0.00067 0.00008 1.84885 A19 1.96007 0.00136 0.00000 0.01034 0.00666 1.96673 A20 1.89060 -0.00032 0.00000 0.01214 0.01309 1.90369 A21 1.94201 -0.00072 0.00000 -0.01703 -0.01605 1.92595 A22 1.83813 -0.00032 0.00000 0.00995 0.01050 1.84862 A23 1.96012 -0.00025 0.00000 -0.00984 -0.00843 1.95169 A24 1.86605 0.00022 0.00000 -0.00365 -0.00408 1.86197 A25 2.00419 0.00038 0.00000 0.03707 0.03631 2.04050 A26 1.55008 0.00130 0.00000 0.00821 0.00967 1.55975 A27 2.14344 -0.00095 0.00000 -0.02587 -0.02625 2.11719 A28 1.93052 -0.00222 0.00000 -0.03983 -0.04134 1.88918 A29 2.02913 0.00075 0.00000 0.00528 0.00589 2.03502 A30 1.67468 0.00027 0.00000 -0.00727 -0.00713 1.66755 A31 1.89627 0.00057 0.00000 -0.02293 -0.02408 1.87218 A32 1.71272 0.00092 0.00000 0.00758 0.00787 1.72059 A33 1.63385 -0.00170 0.00000 -0.03416 -0.03324 1.60061 A34 1.86801 -0.00019 0.00000 0.00221 0.00206 1.87007 A35 2.17196 0.00048 0.00000 0.01753 0.01710 2.18906 A36 2.08745 -0.00005 0.00000 0.01128 0.01036 2.09781 A37 1.84467 0.00047 0.00000 0.02950 0.02925 1.87392 A38 1.81577 0.00030 0.00000 -0.03375 -0.03351 1.78226 A39 1.60674 -0.00095 0.00000 -0.04058 -0.04035 1.56639 A40 1.85845 -0.00034 0.00000 0.00323 0.00299 1.86144 A41 1.69149 -0.00061 0.00000 0.02553 0.02452 1.71600 A42 2.19359 0.00019 0.00000 0.00125 0.00155 2.19514 A43 0.99854 -0.00051 0.00000 -0.00583 -0.00529 0.99325 A44 2.06671 0.00033 0.00000 0.02294 0.02189 2.08860 A45 2.30610 0.00052 0.00000 -0.04716 -0.04719 2.25891 A46 1.90987 -0.00060 0.00000 -0.00370 -0.00351 1.90636 A47 2.35218 -0.00015 0.00000 -0.00058 -0.00106 2.35113 A48 2.02071 0.00076 0.00000 0.00541 0.00494 2.02565 A49 1.90650 -0.00079 0.00000 -0.00278 -0.00269 1.90381 A50 2.34778 0.00013 0.00000 0.00257 0.00178 2.34956 A51 2.02761 0.00070 0.00000 0.00297 0.00219 2.02980 A52 1.47949 -0.00140 0.00000 -0.03838 -0.03944 1.44005 A53 1.88147 0.00191 0.00000 0.00107 0.00111 1.88258 D1 0.07001 -0.00050 0.00000 -0.02454 -0.02505 0.04496 D2 3.03282 -0.00045 0.00000 -0.02890 -0.02908 3.00374 D3 -2.88913 -0.00049 0.00000 -0.02884 -0.02951 -2.91864 D4 0.07368 -0.00043 0.00000 -0.03320 -0.03354 0.04014 D5 0.69273 -0.00055 0.00000 -0.03142 -0.03234 0.66038 D6 -1.26610 0.00122 0.00000 0.00275 0.00295 -1.26315 D7 -2.94717 0.00010 0.00000 0.00740 0.00667 -2.94050 D8 -2.63283 -0.00044 0.00000 -0.02561 -0.02640 -2.65923 D9 1.69153 0.00133 0.00000 0.00856 0.00889 1.70042 D10 0.01047 0.00021 0.00000 0.01322 0.01261 0.02307 D11 -0.59911 0.00005 0.00000 0.01284 0.01364 -0.58547 D12 1.16564 -0.00056 0.00000 0.01307 0.01246 1.17809 D13 2.96682 -0.00014 0.00000 -0.01953 -0.01918 2.94765 D14 2.72145 -0.00008 0.00000 0.01638 0.01684 2.73829 D15 -1.79699 -0.00069 0.00000 0.01661 0.01565 -1.78134 D16 0.00420 -0.00026 0.00000 -0.01599 -0.01599 -0.01179 D17 0.31079 0.00126 0.00000 0.06997 0.07012 0.38091 D18 2.44728 0.00126 0.00000 0.07256 0.07286 2.52014 D19 -1.81182 0.00072 0.00000 0.06266 0.06290 -1.74892 D20 -1.40882 0.00113 0.00000 0.09463 0.09485 -1.31397 D21 0.72767 0.00113 0.00000 0.09721 0.09758 0.82526 D22 2.75175 0.00059 0.00000 0.08731 0.08763 2.83938 D23 3.04220 0.00124 0.00000 0.10225 0.10245 -3.13854 D24 -1.10449 0.00124 0.00000 0.10483 0.10518 -0.99931 D25 0.91959 0.00070 0.00000 0.09493 0.09522 1.01482 D26 -0.95383 -0.00089 0.00000 -0.03702 -0.03742 -0.99125 D27 -2.90792 -0.00082 0.00000 -0.03827 -0.03770 -2.94562 D28 1.28111 -0.00092 0.00000 -0.04346 -0.04409 1.23702 D29 1.16792 -0.00088 0.00000 -0.03773 -0.03871 1.12921 D30 -0.78617 -0.00081 0.00000 -0.03898 -0.03899 -0.82516 D31 -2.88032 -0.00091 0.00000 -0.04417 -0.04538 -2.92570 D32 -3.05616 -0.00061 0.00000 -0.03464 -0.03528 -3.09144 D33 1.27293 -0.00054 0.00000 -0.03589 -0.03556 1.23737 D34 -0.82122 -0.00064 0.00000 -0.04109 -0.04195 -0.86317 D35 0.41411 -0.00129 0.00000 -0.12633 -0.12714 0.28697 D36 -1.60852 -0.00147 0.00000 -0.15182 -0.15225 -1.76077 D37 2.62831 -0.00112 0.00000 -0.14502 -0.14593 2.48238 D38 -1.72332 -0.00175 0.00000 -0.12493 -0.12469 -1.84801 D39 2.53723 -0.00193 0.00000 -0.15042 -0.14980 2.38743 D40 0.49087 -0.00158 0.00000 -0.14362 -0.14348 0.34739 D41 2.53103 -0.00082 0.00000 -0.12105 -0.12135 2.40968 D42 0.50840 -0.00100 0.00000 -0.14654 -0.14646 0.36194 D43 -1.53796 -0.00065 0.00000 -0.13974 -0.14014 -1.67810 D44 -0.56766 -0.00033 0.00000 -0.05652 -0.05452 -0.62218 D45 1.58345 0.00019 0.00000 -0.03653 -0.03664 1.54681 D46 -2.62832 -0.00020 0.00000 -0.04251 -0.04159 -2.66991 D47 -0.93477 0.00059 0.00000 0.11979 0.12013 -0.81464 D48 0.78623 0.00115 0.00000 0.12536 0.12481 0.91104 D49 2.67126 0.00048 0.00000 0.09370 0.09311 2.76437 D50 1.11929 0.00072 0.00000 0.14584 0.14612 1.26541 D51 2.84029 0.00128 0.00000 0.15141 0.15080 2.99109 D52 -1.55787 0.00061 0.00000 0.11976 0.11910 -1.43877 D53 -3.13921 0.00066 0.00000 0.14240 0.14314 -2.99607 D54 -1.41821 0.00122 0.00000 0.14796 0.14782 -1.27039 D55 0.46682 0.00056 0.00000 0.11631 0.11612 0.58294 D56 1.15715 -0.00004 0.00000 -0.03845 -0.03759 1.11955 D57 3.09668 0.00030 0.00000 -0.03937 -0.03897 3.05771 D58 -1.08168 0.00004 0.00000 -0.03359 -0.03388 -1.11556 D59 -0.87033 -0.00063 0.00000 -0.07542 -0.07356 -0.94390 D60 1.06920 -0.00029 0.00000 -0.07634 -0.07494 0.99426 D61 -3.10916 -0.00055 0.00000 -0.07056 -0.06985 3.10417 D62 -2.98153 -0.00084 0.00000 -0.06388 -0.06327 -3.04480 D63 -1.04200 -0.00050 0.00000 -0.06480 -0.06465 -1.10664 D64 1.06282 -0.00075 0.00000 -0.05902 -0.05956 1.00327 D65 -0.10145 0.00070 0.00000 0.03579 0.03568 -0.06577 D66 1.82247 0.00110 0.00000 0.01166 0.01155 1.83403 D67 -1.92256 0.00148 0.00000 0.06474 0.06453 -1.85803 D68 -1.93474 -0.00049 0.00000 0.03561 0.03571 -1.89904 D69 -0.01082 -0.00009 0.00000 0.01149 0.01158 0.00076 D70 -1.01949 0.00059 0.00000 0.01073 0.01064 -1.00884 D71 2.52734 0.00029 0.00000 0.06456 0.06456 2.59189 D72 1.78675 -0.00084 0.00000 -0.01906 -0.01930 1.76744 D73 -2.57251 -0.00044 0.00000 -0.04318 -0.04343 -2.61594 D74 2.70201 0.00024 0.00000 -0.04394 -0.04437 2.65764 D75 -0.03436 -0.00006 0.00000 0.00989 0.00954 -0.02481 D76 -1.93659 -0.00087 0.00000 0.01341 0.01432 -1.92227 D77 1.26359 -0.00196 0.00000 -0.04947 -0.04864 1.21495 D78 0.02571 0.00006 0.00000 -0.00784 -0.00812 0.01759 D79 -3.05729 -0.00104 0.00000 -0.07072 -0.07108 -3.12838 D80 2.62080 0.00060 0.00000 0.04634 0.04631 2.66711 D81 -0.46221 -0.00050 0.00000 -0.01654 -0.01666 -0.47886 D82 1.93677 0.00060 0.00000 0.00825 0.00805 1.94482 D83 -1.17118 0.00000 0.00000 -0.03688 -0.03680 -1.20797 D84 -0.00733 0.00008 0.00000 -0.01176 -0.01156 -0.01889 D85 -3.11528 -0.00052 0.00000 -0.05689 -0.05641 3.11150 D86 1.52223 -0.00062 0.00000 0.01570 0.01502 1.53725 D87 -1.58572 -0.00122 0.00000 -0.02943 -0.02983 -1.61554 D88 -2.59731 -0.00024 0.00000 -0.05206 -0.05288 -2.65019 D89 0.57793 -0.00084 0.00000 -0.09719 -0.09773 0.48020 D90 -1.36482 -0.00013 0.00000 0.03338 0.03262 -1.33220 D91 3.08267 -0.00014 0.00000 0.04544 0.04444 3.12710 D92 1.33032 0.00005 0.00000 -0.00584 -0.00513 1.32519 D93 0.02343 -0.00001 0.00000 0.00686 0.00648 0.02992 D94 3.13850 0.00045 0.00000 0.04235 0.04187 -3.10282 D95 -0.03020 -0.00005 0.00000 0.00041 0.00082 -0.02938 D96 3.06485 0.00081 0.00000 0.05039 0.05083 3.11568 Item Value Threshold Converged? Maximum Force 0.010676 0.000450 NO RMS Force 0.001785 0.000300 NO Maximum Displacement 0.344029 0.001800 NO RMS Displacement 0.052281 0.001200 NO Predicted change in Energy=-3.747635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170599 -1.535191 1.261161 2 6 0 0.185580 -0.140138 1.317065 3 6 0 1.414266 0.514522 1.205972 4 6 0 2.658937 -0.098849 1.753915 5 6 0 2.548008 -1.607807 1.918659 6 6 0 1.404675 -2.188751 1.151759 7 6 0 1.551888 -1.518275 -0.888669 8 6 0 1.628268 -0.107037 -0.862148 9 6 0 3.042512 0.248479 -1.150022 10 6 0 2.913254 -2.024342 -1.190310 11 1 0 -0.772985 -2.085102 1.134442 12 1 0 -0.753140 0.432028 1.272786 13 1 0 1.438120 1.607056 1.062377 14 1 0 3.525002 0.149160 1.081850 15 1 0 2.893432 0.374887 2.747577 16 1 0 1.464452 -3.262368 0.915491 17 1 0 2.346435 -1.846599 3.003238 18 1 0 3.519263 -2.100910 1.655840 19 1 0 0.829192 0.581075 -1.146592 20 1 0 0.673687 -2.099174 -1.177248 21 8 0 3.792521 -0.931960 -1.318371 22 8 0 3.402634 -3.132749 -1.338441 23 8 0 3.656532 1.296555 -1.274696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396253 0.000000 3 C 2.398139 1.396634 0.000000 4 C 2.915083 2.511978 1.491869 0.000000 5 C 2.467721 2.845529 2.509497 1.521972 0.000000 6 C 1.400733 2.389631 2.703834 2.510668 1.494270 7 C 2.555389 2.937911 2.922110 3.197433 2.980161 8 C 2.944973 2.613697 2.170081 2.811785 3.291067 9 C 4.152489 3.794680 2.876226 2.949681 3.620378 10 C 3.710948 4.156604 3.799338 3.527132 3.157942 11 H 1.099460 2.176025 3.398121 4.013357 3.445548 12 H 2.173333 1.100241 2.170003 3.486486 3.933911 13 H 3.394088 2.164811 1.102188 2.208785 3.507194 14 H 3.757819 3.360172 2.145718 1.123944 2.177544 15 H 3.643027 3.105491 2.141023 1.125512 2.176579 16 H 2.185563 3.397808 3.788377 3.483906 2.217659 17 H 2.804651 3.228697 3.110306 2.170966 1.128700 18 H 3.418970 3.882375 3.387311 2.181290 1.120518 19 H 3.272553 2.646505 2.425139 3.496170 4.140205 20 H 2.552844 3.208998 3.613807 4.066231 3.652282 21 O 4.487337 4.536797 3.757754 3.379057 3.533263 22 O 4.444791 5.133894 4.871369 4.395486 3.696557 23 O 5.157624 4.563860 3.434101 3.480637 4.456643 6 7 8 9 10 6 C 0.000000 7 C 2.152801 0.000000 8 C 2.905056 1.413553 0.000000 9 C 3.731058 2.326303 1.486388 0.000000 10 C 2.790722 1.483378 2.331296 2.276851 0.000000 11 H 2.180194 3.133577 3.696638 5.022190 4.358500 12 H 3.396953 3.713317 3.243399 4.506735 5.054012 13 H 3.797006 3.686084 2.584195 3.051969 4.520804 14 H 3.156977 3.249071 2.728070 2.285588 3.203288 15 H 3.366790 4.313477 3.855257 3.902497 4.611252 16 H 1.100931 2.510876 3.625321 4.368371 2.840094 17 H 2.105222 3.985730 4.299192 4.703557 4.235413 18 H 2.175614 3.268723 3.727151 3.690499 2.910958 19 H 3.644932 2.235192 1.092212 2.238173 3.336679 20 H 2.442670 1.091768 2.231395 3.335199 2.240855 21 O 3.658261 2.355599 2.360642 1.408649 1.408122 22 O 3.329274 2.496814 3.539798 3.405569 1.220656 23 O 4.806860 3.535790 2.500824 1.221076 3.404107 11 12 13 14 15 11 H 0.000000 12 H 2.521007 0.000000 13 H 4.304208 2.495312 0.000000 14 H 4.844315 4.291733 2.545764 0.000000 15 H 4.700677 3.933925 2.544813 1.795684 0.000000 16 H 2.537719 4.323648 4.871710 3.988993 4.316034 17 H 3.644183 4.218290 4.064445 3.010616 2.302079 18 H 4.323829 4.981558 4.293292 2.322135 2.777251 19 H 3.857277 2.894716 2.510573 3.524187 4.412273 20 H 2.727080 3.800721 4.397319 4.276508 5.143199 21 O 5.309414 5.407180 4.202115 2.646024 4.364418 22 O 4.964726 6.066019 5.664715 4.079670 5.409098 23 O 6.071258 5.165489 3.237233 2.624333 4.196484 16 17 18 19 20 16 H 0.000000 17 H 2.672262 0.000000 18 H 2.473732 1.804350 0.000000 19 H 4.407697 5.041500 4.720503 0.000000 20 H 2.521485 4.509805 4.015431 2.684931 0.000000 21 O 3.980056 4.648014 3.207342 3.331682 3.333081 22 O 2.975493 4.649722 3.169229 4.522377 2.922569 23 O 5.512342 5.467769 4.488836 2.919276 4.520823 21 22 23 21 O 0.000000 22 O 2.235148 0.000000 23 O 2.233088 4.437033 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.219044 0.748687 -0.725356 2 6 0 2.272341 -0.646127 -0.759677 3 6 0 1.399187 -1.363208 0.061289 4 6 0 0.997829 -0.833260 1.396856 5 6 0 1.172887 0.674490 1.508408 6 6 0 1.324405 1.337085 0.177673 7 6 0 -0.312071 0.714987 -1.075121 8 6 0 -0.320761 -0.698518 -1.082921 9 6 0 -1.453243 -1.122290 -0.218484 10 6 0 -1.433346 1.154454 -0.209084 11 1 0 2.727755 1.352178 -1.490746 12 1 0 2.857071 -1.165142 -1.533784 13 1 0 1.290647 -2.451148 -0.078076 14 1 0 -0.072025 -1.109618 1.602501 15 1 0 1.607605 -1.345688 2.192072 16 1 0 1.090192 2.411872 0.132661 17 1 0 2.124611 0.894471 2.073912 18 1 0 0.334791 1.121122 2.103113 19 1 0 -0.007583 -1.334350 -1.913924 20 1 0 0.030689 1.350236 -1.894225 21 8 0 -2.085907 0.019860 0.310214 22 8 0 -1.880233 2.238291 0.130903 23 8 0 -1.931532 -2.198367 0.104508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2111124 0.8699683 0.6728810 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.5798386614 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.010022 0.004744 -0.005007 Ang= 1.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.467338687192E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9990 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 -0.001185604 0.002451087 0.000967860 2 6 -0.002129353 -0.002665869 0.001326964 3 6 0.001536873 -0.000743147 -0.001762110 4 6 -0.001039298 -0.000577015 -0.001288699 5 6 -0.001133148 0.000696880 -0.002570603 6 6 -0.001775757 0.000105600 -0.000312008 7 6 0.000635217 -0.000500402 0.003805792 8 6 -0.000682102 0.002805719 0.000553057 9 6 0.000641637 0.002763099 -0.001485805 10 6 0.002780254 -0.001894080 0.001695398 11 1 0.000155760 0.000479558 0.000548506 12 1 0.000156434 -0.000631161 0.000291048 13 1 0.000976439 -0.000011956 -0.000794475 14 1 0.001726983 0.000405497 0.001896647 15 1 -0.001704292 -0.000807909 -0.000231422 16 1 -0.000331198 -0.000596029 0.000959863 17 1 0.001366665 0.000026738 -0.000681896 18 1 -0.000605357 0.000130529 -0.002417465 19 1 -0.000803729 0.000116721 0.000281599 20 1 -0.000820162 -0.000830224 -0.000090783 21 8 0.001606615 -0.000301996 -0.000816681 22 8 0.000462296 -0.000081510 -0.000136204 23 8 0.000164827 -0.000340129 0.000261420 ------------------------------------------------------------------- Cartesian Forces: Max 0.003805792 RMS 0.001316341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003679275 RMS 0.000865780 Search for a saddle point. Step number 20 out of a maximum of 138 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 --- -0.03987 0.00234 0.00722 0.01194 0.01383 Eigenvalues --- 0.01762 0.01894 0.01940 0.02204 0.02256 Eigenvalues --- 0.02911 0.03291 0.03466 0.03829 0.03909 Eigenvalues --- 0.04007 0.04443 0.04967 0.05443 0.05784 Eigenvalues --- 0.06347 0.06875 0.07147 0.07242 0.07878 Eigenvalues --- 0.08427 0.08574 0.08716 0.09311 0.10207 Eigenvalues --- 0.10386 0.11666 0.11757 0.14080 0.15622 Eigenvalues --- 0.15975 0.18046 0.21289 0.24999 0.25007 Eigenvalues --- 0.26816 0.29389 0.29930 0.30635 0.31320 Eigenvalues --- 0.31370 0.31477 0.32161 0.32680 0.32718 Eigenvalues --- 0.33116 0.33575 0.33609 0.34010 0.34081 Eigenvalues --- 0.34180 0.36336 0.38982 0.41388 0.42690 Eigenvalues --- 0.48782 0.97212 0.976671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D89 D5 1 0.46465 0.44455 0.18733 -0.16353 -0.15368 D67 D17 D8 R17 D14 1 0.15337 -0.15044 -0.14526 -0.12736 0.12323 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03402 0.08158 -0.00141 -0.03987 2 R2 0.04725 -0.10428 -0.00394 0.00234 3 R3 -0.00245 0.00012 -0.00002 0.00722 4 R4 0.04987 -0.10422 -0.00161 0.01194 5 R5 -0.00260 -0.00157 0.00100 0.01383 6 R6 0.03078 -0.02200 -0.00009 0.01762 7 R7 -0.32647 0.46465 -0.00068 0.01894 8 R8 0.00640 -0.00399 -0.00018 0.01940 9 R9 0.00606 -0.00743 0.00040 0.02204 10 R10 0.01014 0.00001 -0.00019 0.02256 11 R11 -0.00201 0.00316 0.00032 0.02911 12 R12 0.02316 -0.02634 0.00064 0.03291 13 R13 -0.00311 0.00347 -0.00106 0.03466 14 R14 -0.00048 -0.00232 0.00099 0.03829 15 R15 -0.30308 0.44455 0.00079 0.03909 16 R16 0.00665 -0.00522 -0.00039 0.04007 17 R17 0.06852 -0.12736 -0.00004 0.04443 18 R18 0.00364 -0.00970 0.00085 0.04967 19 R19 0.01309 -0.00693 0.00084 0.05443 20 R20 0.00177 -0.01835 0.00009 0.05784 21 R21 0.26578 0.09224 0.00008 0.06347 22 R22 0.01300 -0.00904 0.00071 0.06875 23 R23 -0.00274 -0.01225 -0.00124 0.07147 24 R24 0.00126 -0.00966 0.00016 0.07242 25 R25 -0.00175 -0.01163 -0.00183 0.07878 26 R26 0.00132 -0.00949 0.00071 0.08427 27 A1 -0.01817 0.01949 0.00074 0.08574 28 A2 0.02630 -0.03521 0.00025 0.08716 29 A3 -0.00503 0.01766 0.00197 0.09311 30 A4 -0.01768 0.01512 0.00055 0.10207 31 A5 0.02473 -0.03129 -0.00110 0.10386 32 A6 -0.00362 0.01633 -0.00329 0.11666 33 A7 -0.03668 0.03348 0.00090 0.11757 34 A8 0.02274 -0.03378 -0.00256 0.14080 35 A9 -0.01589 0.02136 -0.00041 0.15622 36 A10 0.10473 -0.07329 -0.00134 0.15975 37 A11 -0.00569 0.00306 0.00319 0.18046 38 A12 0.02565 -0.04492 -0.00121 0.21289 39 A13 -0.01895 0.01370 -0.00030 0.24999 40 A14 0.01184 0.03239 -0.00083 0.25007 41 A15 -0.00095 -0.02296 -0.00176 0.26816 42 A16 0.00339 0.01306 -0.00103 0.29389 43 A17 0.00656 -0.02469 -0.00092 0.29930 44 A18 -0.00074 -0.01343 -0.00403 0.30635 45 A19 -0.00993 0.01776 -0.00075 0.31320 46 A20 0.00554 -0.02616 -0.00005 0.31370 47 A21 -0.00005 0.00929 -0.00107 0.31477 48 A22 0.00366 -0.00566 0.00303 0.32161 49 A23 -0.00165 -0.00165 0.00027 0.32680 50 A24 0.00360 0.00397 0.00070 0.32718 51 A25 -0.03848 0.04813 -0.00120 0.33116 52 A26 0.04655 -0.04181 -0.00039 0.33575 53 A27 -0.01704 0.01736 0.00167 0.33609 54 A28 0.07617 -0.08748 -0.00114 0.34010 55 A29 -0.00901 0.01655 -0.00013 0.34081 56 A30 0.02082 -0.05343 -0.00056 0.34180 57 A31 -0.02198 0.01753 0.00156 0.36336 58 A32 0.02365 -0.04114 0.00292 0.38982 59 A33 0.14948 -0.09155 -0.00031 0.41388 60 A34 -0.01422 0.01272 0.00168 0.42690 61 A35 -0.04524 0.03963 0.00270 0.48782 62 A36 -0.02633 0.01043 -0.00036 0.97212 63 A37 0.03440 -0.03516 0.00009 0.97667 64 A38 -0.00961 -0.04301 0.000001000.00000 65 A39 0.12646 -0.07545 0.000001000.00000 66 A40 -0.00863 0.02205 0.000001000.00000 67 A41 0.01296 -0.03000 0.000001000.00000 68 A42 -0.06245 0.03996 0.000001000.00000 69 A43 0.00774 -0.00652 0.000001000.00000 70 A44 -0.01868 0.02436 0.000001000.00000 71 A45 0.11061 -0.07450 0.000001000.00000 72 A46 0.00646 -0.00956 0.000001000.00000 73 A47 0.00404 0.00449 0.000001000.00000 74 A48 -0.01054 0.00469 0.000001000.00000 75 A49 0.00870 -0.00734 0.000001000.00000 76 A50 0.00319 0.00517 0.000001000.00000 77 A51 -0.01188 0.00218 0.000001000.00000 78 A52 -0.13683 0.06804 0.000001000.00000 79 A53 0.00791 -0.01453 0.000001000.00000 80 D1 -0.02136 0.04158 0.000001000.00000 81 D2 -0.00071 0.04437 0.000001000.00000 82 D3 -0.04002 0.02747 0.000001000.00000 83 D4 -0.01936 0.03025 0.000001000.00000 84 D5 0.13196 -0.15368 0.000001000.00000 85 D6 0.02725 -0.04037 0.000001000.00000 86 D7 -0.02465 0.04681 0.000001000.00000 87 D8 0.15400 -0.14526 0.000001000.00000 88 D9 0.04928 -0.03195 0.000001000.00000 89 D10 -0.00261 0.05524 0.000001000.00000 90 D11 -0.14888 0.12084 0.000001000.00000 91 D12 -0.01740 0.01902 0.000001000.00000 92 D13 0.02337 -0.04976 0.000001000.00000 93 D14 -0.17254 0.12323 0.000001000.00000 94 D15 -0.04106 0.02140 0.000001000.00000 95 D16 -0.00029 -0.04737 0.000001000.00000 96 D17 0.18752 -0.15044 0.000001000.00000 97 D18 0.18742 -0.10087 0.000001000.00000 98 D19 0.19249 -0.11186 0.000001000.00000 99 D20 0.10398 -0.07257 0.000001000.00000 100 D21 0.10388 -0.02300 0.000001000.00000 101 D22 0.10896 -0.03399 0.000001000.00000 102 D23 0.01942 0.01781 0.000001000.00000 103 D24 0.01933 0.06738 0.000001000.00000 104 D25 0.02440 0.05639 0.000001000.00000 105 D26 -0.01857 -0.03039 0.000001000.00000 106 D27 -0.01725 -0.02399 0.000001000.00000 107 D28 -0.02799 -0.02532 0.000001000.00000 108 D29 -0.03831 -0.01211 0.000001000.00000 109 D30 -0.03699 -0.00571 0.000001000.00000 110 D31 -0.04773 -0.00704 0.000001000.00000 111 D32 -0.01017 -0.03971 0.000001000.00000 112 D33 -0.00885 -0.03331 0.000001000.00000 113 D34 -0.01959 -0.03464 0.000001000.00000 114 D35 -0.07284 0.03567 0.000001000.00000 115 D36 -0.07498 0.04892 0.000001000.00000 116 D37 -0.08259 0.05423 0.000001000.00000 117 D38 -0.07741 -0.02497 0.000001000.00000 118 D39 -0.07954 -0.01171 0.000001000.00000 119 D40 -0.08715 -0.00640 0.000001000.00000 120 D41 -0.08224 -0.00200 0.000001000.00000 121 D42 -0.08438 0.01126 0.000001000.00000 122 D43 -0.09199 0.01657 0.000001000.00000 123 D44 0.02377 -0.05476 0.000001000.00000 124 D45 0.01023 -0.00679 0.000001000.00000 125 D46 0.01933 -0.03681 0.000001000.00000 126 D47 -0.08028 0.11103 0.000001000.00000 127 D48 0.00252 0.03149 0.000001000.00000 128 D49 0.07054 -0.07961 0.000001000.00000 129 D50 -0.07674 0.08545 0.000001000.00000 130 D51 0.00606 0.00592 0.000001000.00000 131 D52 0.07408 -0.10518 0.000001000.00000 132 D53 -0.07116 0.08604 0.000001000.00000 133 D54 0.01164 0.00651 0.000001000.00000 134 D55 0.07966 -0.10460 0.000001000.00000 135 D56 -0.00889 -0.03527 0.000001000.00000 136 D57 -0.02124 -0.03263 0.000001000.00000 137 D58 -0.01616 -0.04489 0.000001000.00000 138 D59 0.00246 -0.05679 0.000001000.00000 139 D60 -0.00989 -0.05415 0.000001000.00000 140 D61 -0.00481 -0.06641 0.000001000.00000 141 D62 -0.02009 -0.02475 0.000001000.00000 142 D63 -0.03244 -0.02211 0.000001000.00000 143 D64 -0.02736 -0.03437 0.000001000.00000 144 D65 0.01180 0.04435 0.000001000.00000 145 D66 0.01175 -0.00957 0.000001000.00000 146 D67 -0.15327 0.15337 0.000001000.00000 147 D68 -0.00013 0.07830 0.000001000.00000 148 D69 -0.00017 0.02438 0.000001000.00000 149 D70 -0.01177 0.03936 0.000001000.00000 150 D71 -0.16520 0.18733 0.000001000.00000 151 D72 0.16939 -0.04272 0.000001000.00000 152 D73 0.16934 -0.09665 0.000001000.00000 153 D74 0.15775 -0.08166 0.000001000.00000 154 D75 0.00432 0.06630 0.000001000.00000 155 D76 0.01461 -0.08726 0.000001000.00000 156 D77 0.01835 -0.08270 0.000001000.00000 157 D78 -0.00400 -0.08070 0.000001000.00000 158 D79 -0.00026 -0.07615 0.000001000.00000 159 D80 -0.16996 0.04319 0.000001000.00000 160 D81 -0.16622 0.04775 0.000001000.00000 161 D82 0.03520 -0.00915 0.000001000.00000 162 D83 0.03103 -0.05525 0.000001000.00000 163 D84 0.00430 0.03952 0.000001000.00000 164 D85 0.00013 -0.00658 0.000001000.00000 165 D86 0.02833 -0.01395 0.000001000.00000 166 D87 0.02416 -0.06004 0.000001000.00000 167 D88 0.17404 -0.11744 0.000001000.00000 168 D89 0.16987 -0.16353 0.000001000.00000 169 D90 0.00060 0.00155 0.000001000.00000 170 D91 0.01927 -0.04395 0.000001000.00000 171 D92 0.09234 -0.10850 0.000001000.00000 172 D93 -0.00656 -0.09055 0.000001000.00000 173 D94 -0.00334 -0.05410 0.000001000.00000 174 D95 0.00641 0.10565 0.000001000.00000 175 D96 0.00340 0.10201 0.000001000.00000 RFO step: Lambda0=4.948718084D-05 Lambda=-3.53773410D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05387668 RMS(Int)= 0.00226077 Iteration 2 RMS(Cart)= 0.00268031 RMS(Int)= 0.00066164 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00066163 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63854 -0.00211 0.00000 -0.01133 -0.01181 2.62672 R2 2.64700 0.00102 0.00000 -0.00827 -0.00864 2.63836 R3 2.07768 -0.00044 0.00000 -0.00118 -0.00118 2.07650 R4 2.63926 0.00281 0.00000 0.00091 0.00083 2.64009 R5 2.07915 -0.00047 0.00000 -0.00234 -0.00234 2.07682 R6 2.81922 -0.00073 0.00000 -0.01164 -0.01149 2.80773 R7 4.10086 -0.00076 0.00000 0.00943 0.01004 4.11090 R8 2.08283 0.00011 0.00000 0.00042 0.00042 2.08325 R9 2.87611 -0.00138 0.00000 -0.00310 -0.00256 2.87355 R10 2.12395 0.00014 0.00000 0.00248 0.00252 2.12647 R11 2.12691 -0.00090 0.00000 -0.00345 -0.00345 2.12346 R12 2.82376 -0.00227 0.00000 -0.01623 -0.01623 2.80753 R13 2.13293 -0.00090 0.00000 -0.00621 -0.00621 2.12672 R14 2.11747 -0.00002 0.00000 0.00254 0.00254 2.12002 R15 4.06820 -0.00177 0.00000 -0.00019 -0.00072 4.06749 R16 2.08046 0.00036 0.00000 0.00267 0.00267 2.08312 R17 2.67123 0.00205 0.00000 0.00323 0.00362 2.67485 R18 2.80318 0.00368 0.00000 0.01469 0.01479 2.81797 R19 2.06314 0.00113 0.00000 0.00246 0.00246 2.06561 R20 2.80887 0.00215 0.00000 0.00877 0.00892 2.81779 R21 5.15530 -0.00164 0.00000 0.03067 0.03070 5.18600 R22 2.06398 0.00059 0.00000 0.00203 0.00203 2.06601 R23 2.66196 0.00178 0.00000 0.00409 0.00375 2.66571 R24 2.30750 -0.00024 0.00000 0.00020 0.00020 2.30769 R25 2.66097 0.00139 0.00000 0.00546 0.00509 2.66605 R26 2.30671 0.00028 0.00000 0.00073 0.00073 2.30744 A1 2.04863 -0.00036 0.00000 0.00602 0.00504 2.05367 A2 2.11012 -0.00020 0.00000 -0.00103 -0.00056 2.10956 A3 2.11034 0.00056 0.00000 -0.00356 -0.00311 2.10723 A4 2.06530 0.00040 0.00000 -0.00033 -0.00103 2.06427 A5 2.10461 -0.00070 0.00000 -0.00115 -0.00085 2.10377 A6 2.09859 0.00034 0.00000 0.00368 0.00398 2.10258 A7 2.10836 -0.00049 0.00000 -0.00448 -0.00466 2.10370 A8 1.59910 0.00153 0.00000 0.01903 0.01972 1.61883 A9 2.08752 0.00039 0.00000 0.00683 0.00660 2.09413 A10 1.72136 -0.00089 0.00000 -0.01280 -0.01392 1.70744 A11 2.02343 -0.00005 0.00000 -0.00491 -0.00449 2.01894 A12 1.72907 -0.00029 0.00000 0.00039 0.00051 1.72958 A13 1.96771 -0.00091 0.00000 0.01010 0.00818 1.97589 A14 1.90979 0.00116 0.00000 -0.00631 -0.00681 1.90298 A15 1.90184 0.00008 0.00000 -0.00864 -0.00781 1.89403 A16 1.91735 0.00020 0.00000 0.00379 0.00537 1.92272 A17 1.91445 0.00021 0.00000 -0.00339 -0.00288 1.91157 A18 1.84885 -0.00073 0.00000 0.00395 0.00350 1.85235 A19 1.96673 0.00195 0.00000 0.01259 0.00867 1.97540 A20 1.90369 -0.00077 0.00000 0.00656 0.00758 1.91127 A21 1.92595 -0.00034 0.00000 -0.00997 -0.00886 1.91709 A22 1.84862 -0.00076 0.00000 0.00667 0.00742 1.85604 A23 1.95169 -0.00079 0.00000 -0.01838 -0.01689 1.93480 A24 1.86197 0.00062 0.00000 0.00352 0.00301 1.86498 A25 2.04050 -0.00035 0.00000 0.02633 0.02673 2.06724 A26 1.55975 0.00201 0.00000 0.04831 0.04966 1.60942 A27 2.11719 0.00023 0.00000 -0.01586 -0.01702 2.10016 A28 1.88918 -0.00240 0.00000 -0.07700 -0.07862 1.81056 A29 2.03502 0.00005 0.00000 -0.01009 -0.00911 2.02592 A30 1.66755 0.00052 0.00000 0.02514 0.02517 1.69272 A31 1.87218 0.00082 0.00000 -0.00479 -0.00615 1.86603 A32 1.72059 0.00038 0.00000 0.01260 0.01316 1.73376 A33 1.60061 -0.00107 0.00000 -0.03804 -0.03746 1.56315 A34 1.87007 -0.00034 0.00000 -0.00260 -0.00279 1.86728 A35 2.18906 -0.00013 0.00000 0.00649 0.00662 2.19569 A36 2.09781 0.00050 0.00000 0.01495 0.01444 2.11225 A37 1.87392 -0.00117 0.00000 0.00404 0.00387 1.87779 A38 1.78226 0.00037 0.00000 0.00629 0.00628 1.78855 A39 1.56639 0.00044 0.00000 -0.03398 -0.03379 1.53260 A40 1.86144 0.00015 0.00000 0.00170 0.00122 1.86266 A41 1.71600 -0.00097 0.00000 0.01420 0.01315 1.72915 A42 2.19514 0.00005 0.00000 0.00763 0.00785 2.20299 A43 0.99325 -0.00015 0.00000 0.01156 0.01202 1.00527 A44 2.08860 0.00000 0.00000 0.00562 0.00550 2.09410 A45 2.25891 0.00084 0.00000 -0.03922 -0.03894 2.21997 A46 1.90636 0.00002 0.00000 0.00067 0.00090 1.90726 A47 2.35113 0.00029 0.00000 0.00013 -0.00027 2.35086 A48 2.02565 -0.00031 0.00000 -0.00047 -0.00089 2.02476 A49 1.90381 -0.00025 0.00000 0.00063 0.00059 1.90440 A50 2.34956 0.00059 0.00000 0.00379 0.00315 2.35271 A51 2.02980 -0.00034 0.00000 -0.00423 -0.00482 2.02498 A52 1.44005 -0.00077 0.00000 -0.02734 -0.02811 1.41194 A53 1.88258 0.00043 0.00000 -0.00001 -0.00007 1.88251 D1 0.04496 -0.00027 0.00000 -0.02679 -0.02685 0.01811 D2 3.00374 0.00002 0.00000 -0.01289 -0.01292 2.99081 D3 -2.91864 -0.00037 0.00000 -0.03537 -0.03538 -2.95402 D4 0.04014 -0.00008 0.00000 -0.02147 -0.02146 0.01869 D5 0.66038 -0.00041 0.00000 -0.02255 -0.02286 0.63752 D6 -1.26315 0.00130 0.00000 0.03431 0.03438 -1.22877 D7 -2.94050 -0.00055 0.00000 -0.02378 -0.02343 -2.96392 D8 -2.65923 -0.00040 0.00000 -0.01369 -0.01407 -2.67330 D9 1.70042 0.00131 0.00000 0.04316 0.04317 1.74360 D10 0.02307 -0.00054 0.00000 -0.01493 -0.01463 0.00844 D11 -0.58547 -0.00010 0.00000 0.00343 0.00389 -0.58158 D12 1.17809 -0.00027 0.00000 -0.00057 -0.00109 1.17701 D13 2.94765 0.00034 0.00000 0.01200 0.01225 2.95989 D14 2.73829 -0.00028 0.00000 -0.00991 -0.00950 2.72878 D15 -1.78134 -0.00045 0.00000 -0.01390 -0.01448 -1.79582 D16 -0.01179 0.00017 0.00000 -0.00134 -0.00115 -0.01293 D17 0.38091 0.00073 0.00000 0.07727 0.07718 0.45809 D18 2.52014 0.00119 0.00000 0.08451 0.08475 2.60489 D19 -1.74892 0.00101 0.00000 0.08098 0.08097 -1.66795 D20 -1.31397 -0.00043 0.00000 0.06364 0.06346 -1.25051 D21 0.82526 0.00003 0.00000 0.07088 0.07103 0.89628 D22 2.83938 -0.00015 0.00000 0.06735 0.06725 2.90663 D23 -3.13854 0.00040 0.00000 0.07152 0.07156 -3.06698 D24 -0.99931 0.00087 0.00000 0.07876 0.07912 -0.92018 D25 1.01482 0.00068 0.00000 0.07523 0.07535 1.09016 D26 -0.99125 0.00039 0.00000 -0.01350 -0.01392 -1.00517 D27 -2.94562 0.00049 0.00000 -0.01949 -0.01937 -2.96499 D28 1.23702 0.00034 0.00000 -0.01766 -0.01756 1.21946 D29 1.12921 0.00008 0.00000 -0.01596 -0.01671 1.11250 D30 -0.82516 0.00018 0.00000 -0.02196 -0.02216 -0.84732 D31 -2.92570 0.00003 0.00000 -0.02013 -0.02035 -2.94605 D32 -3.09144 -0.00028 0.00000 -0.02435 -0.02485 -3.11629 D33 1.23737 -0.00018 0.00000 -0.03034 -0.03030 1.20707 D34 -0.86317 -0.00033 0.00000 -0.02852 -0.02849 -0.89166 D35 0.28697 -0.00084 0.00000 -0.12359 -0.12421 0.16277 D36 -1.76077 -0.00057 0.00000 -0.14376 -0.14389 -1.90465 D37 2.48238 -0.00067 0.00000 -0.14617 -0.14686 2.33551 D38 -1.84801 -0.00184 0.00000 -0.12522 -0.12507 -1.97308 D39 2.38743 -0.00157 0.00000 -0.14538 -0.14475 2.24269 D40 0.34739 -0.00167 0.00000 -0.14779 -0.14772 0.19967 D41 2.40968 -0.00121 0.00000 -0.13021 -0.13072 2.27896 D42 0.36194 -0.00094 0.00000 -0.15038 -0.15040 0.21154 D43 -1.67810 -0.00104 0.00000 -0.15278 -0.15338 -1.83148 D44 -0.62218 -0.00029 0.00000 -0.04829 -0.04803 -0.67021 D45 1.54681 -0.00051 0.00000 -0.03731 -0.03875 1.50805 D46 -2.66991 -0.00057 0.00000 -0.03711 -0.03737 -2.70728 D47 -0.81464 0.00035 0.00000 0.10451 0.10488 -0.70976 D48 0.91104 0.00125 0.00000 0.12959 0.12858 1.03962 D49 2.76437 0.00043 0.00000 0.10783 0.10806 2.87243 D50 1.26541 0.00001 0.00000 0.12383 0.12401 1.38942 D51 2.99109 0.00091 0.00000 0.14891 0.14771 3.13880 D52 -1.43877 0.00009 0.00000 0.12715 0.12719 -1.31157 D53 -2.99607 -0.00010 0.00000 0.12253 0.12322 -2.87285 D54 -1.27039 0.00081 0.00000 0.14761 0.14692 -1.12347 D55 0.58294 -0.00002 0.00000 0.12584 0.12641 0.70934 D56 1.11955 -0.00079 0.00000 -0.04254 -0.04256 1.07699 D57 3.05771 -0.00078 0.00000 -0.04177 -0.04222 3.01550 D58 -1.11556 -0.00043 0.00000 -0.03232 -0.03324 -1.14880 D59 -0.94390 -0.00076 0.00000 -0.07572 -0.07367 -1.01756 D60 0.99426 -0.00076 0.00000 -0.07495 -0.07332 0.92094 D61 3.10417 -0.00041 0.00000 -0.06551 -0.06435 3.03983 D62 -3.04480 -0.00032 0.00000 -0.05215 -0.05090 -3.09570 D63 -1.10664 -0.00031 0.00000 -0.05139 -0.05055 -1.15719 D64 1.00327 0.00004 0.00000 -0.04194 -0.04157 0.96169 D65 -0.06577 0.00075 0.00000 0.03022 0.03053 -0.03524 D66 1.83403 0.00073 0.00000 0.03976 0.03982 1.87385 D67 -1.85803 0.00109 0.00000 0.06825 0.06841 -1.78962 D68 -1.89904 0.00014 0.00000 0.01906 0.01938 -1.87966 D69 0.00076 0.00012 0.00000 0.02860 0.02867 0.02943 D70 -1.00884 0.00053 0.00000 0.01286 0.01273 -0.99611 D71 2.59189 0.00048 0.00000 0.05709 0.05726 2.64915 D72 1.76744 -0.00006 0.00000 -0.02097 -0.02081 1.74664 D73 -2.61594 -0.00008 0.00000 -0.01142 -0.01151 -2.62745 D74 2.65764 0.00033 0.00000 -0.02717 -0.02745 2.63019 D75 -0.02481 0.00028 0.00000 0.01706 0.01708 -0.00774 D76 -1.92227 -0.00126 0.00000 -0.03058 -0.02954 -1.95180 D77 1.21495 -0.00063 0.00000 0.02806 0.02895 1.24390 D78 0.01759 -0.00032 0.00000 -0.03160 -0.03188 -0.01429 D79 -3.12838 0.00031 0.00000 0.02704 0.02661 -3.10177 D80 2.66711 -0.00034 0.00000 0.00327 0.00352 2.67062 D81 -0.47886 0.00029 0.00000 0.06191 0.06201 -0.41686 D82 1.94482 -0.00097 0.00000 -0.00913 -0.00938 1.93544 D83 -1.20797 -0.00042 0.00000 0.03057 0.03051 -1.17746 D84 -0.01889 0.00012 0.00000 -0.01679 -0.01671 -0.03560 D85 3.11150 0.00067 0.00000 0.02291 0.02319 3.13469 D86 1.53725 -0.00122 0.00000 0.00317 0.00228 1.53953 D87 -1.61554 -0.00067 0.00000 0.04287 0.04218 -1.57336 D88 -2.65019 -0.00023 0.00000 -0.04405 -0.04416 -2.69435 D89 0.48020 0.00032 0.00000 -0.00435 -0.00426 0.47594 D90 -1.33220 0.00047 0.00000 0.04555 0.04491 -1.28730 D91 3.12710 -0.00032 0.00000 0.05275 0.05175 -3.10433 D92 1.32519 0.00018 0.00000 0.01834 0.01840 1.34359 D93 0.02992 -0.00031 0.00000 -0.00296 -0.00328 0.02663 D94 -3.10282 -0.00074 0.00000 -0.03437 -0.03484 -3.13766 D95 -0.02938 0.00039 0.00000 0.02093 0.02130 -0.00809 D96 3.11568 -0.00012 0.00000 -0.02565 -0.02490 3.09078 Item Value Threshold Converged? Maximum Force 0.003679 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.412559 0.001800 NO RMS Displacement 0.054504 0.001200 NO Predicted change in Energy=-2.550491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137565 -1.507417 1.292548 2 6 0 0.165300 -0.118012 1.322335 3 6 0 1.400757 0.522079 1.196844 4 6 0 2.632183 -0.098829 1.749679 5 6 0 2.550110 -1.614491 1.840823 6 6 0 1.355306 -2.177454 1.160551 7 6 0 1.581244 -1.537605 -0.882110 8 6 0 1.643844 -0.123608 -0.866247 9 6 0 3.059148 0.246464 -1.154976 10 6 0 2.964436 -2.032086 -1.138942 11 1 0 -0.814082 -2.050699 1.210953 12 1 0 -0.768485 0.460127 1.282186 13 1 0 1.443043 1.613050 1.044188 14 1 0 3.511956 0.204647 1.117099 15 1 0 2.819923 0.329233 2.771534 16 1 0 1.375516 -3.262003 0.964331 17 1 0 2.474230 -1.922496 2.920605 18 1 0 3.491827 -2.071762 1.437523 19 1 0 0.834733 0.561906 -1.132107 20 1 0 0.708888 -2.136021 -1.157247 21 8 0 3.828923 -0.927683 -1.291763 22 8 0 3.471093 -3.133319 -1.285677 23 8 0 3.665677 1.300487 -1.266491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390001 0.000000 3 C 2.392420 1.397075 0.000000 4 C 2.901071 2.503698 1.485787 0.000000 5 C 2.476377 2.862795 2.510111 1.520617 0.000000 6 C 1.396161 2.384027 2.700160 2.509616 1.485683 7 C 2.610414 2.979885 2.932051 3.178185 2.891189 8 C 2.973920 2.641214 2.175396 2.796515 3.220602 9 C 4.195488 3.826782 2.890896 2.956103 3.563297 10 C 3.765452 4.190075 3.797993 3.491706 3.037277 11 H 1.098838 2.169533 3.394834 3.997095 3.450333 12 H 2.166163 1.099005 2.171804 3.477862 3.953377 13 H 3.391647 2.169463 1.102410 2.200523 3.503891 14 H 3.787936 3.368432 2.136418 1.125280 2.181327 15 H 3.571516 3.057323 2.128584 1.123686 2.171886 16 H 2.172285 3.387841 3.791303 3.493087 2.205041 17 H 2.877996 3.337931 3.177994 2.172965 1.125413 18 H 3.404494 3.859558 3.340436 2.174602 1.121864 19 H 3.262989 2.633385 2.397078 3.460071 4.064178 20 H 2.592885 3.242865 3.617447 4.037256 3.556756 21 O 4.543224 4.572878 3.767090 3.371878 3.452560 22 O 4.516991 5.179002 4.879666 4.373247 3.595838 23 O 5.184649 4.578952 3.435666 3.481878 4.404202 6 7 8 9 10 6 C 0.000000 7 C 2.152421 0.000000 8 C 2.899904 1.415470 0.000000 9 C 3.760335 2.332714 1.491108 0.000000 10 C 2.810356 1.491206 2.336796 2.280574 0.000000 11 H 2.173672 3.222074 3.750978 5.086893 4.449669 12 H 3.388527 3.767802 3.282657 4.542706 5.099773 13 H 3.793304 3.695450 2.589607 3.052159 4.513061 14 H 3.213632 3.280232 2.744313 2.317133 3.223736 15 H 3.320218 4.285851 3.849893 3.934661 4.570398 16 H 1.102342 2.534801 3.643149 4.431187 2.908801 17 H 2.101139 3.925074 4.273849 4.653694 4.090506 18 H 2.156991 3.052270 3.538037 3.504630 2.630188 19 H 3.609899 2.242259 1.093285 2.246786 3.356260 20 H 2.406607 1.093073 2.237997 3.346634 2.258016 21 O 3.700616 2.364716 2.366891 1.410633 1.410815 22 O 3.372575 2.506132 3.545859 3.407303 1.221043 23 O 4.829536 3.542227 2.505205 1.221179 3.407940 11 12 13 14 15 11 H 0.000000 12 H 2.512250 0.000000 13 H 4.306446 2.505340 0.000000 14 H 4.879549 4.291235 2.503861 0.000000 15 H 4.615786 3.887410 2.554938 1.797662 0.000000 16 H 2.514442 4.307206 4.876175 4.074969 4.271917 17 H 3.708415 4.344710 4.133324 2.975608 2.282982 18 H 4.311918 4.958312 4.234392 2.298937 2.827688 19 H 3.877400 2.899910 2.492229 3.514838 4.385605 20 H 2.816929 3.856611 4.409176 4.302158 5.096005 21 O 5.392796 5.448614 4.195763 2.680533 4.371305 22 O 5.076214 6.122156 5.662974 4.113030 5.373477 23 O 6.118531 5.183025 3.221341 2.627927 4.238429 16 17 18 19 20 16 H 0.000000 17 H 2.613133 0.000000 18 H 2.473734 1.804804 0.000000 19 H 4.394290 5.028388 4.538652 0.000000 20 H 2.492653 4.448697 3.805484 2.700978 0.000000 21 O 4.069179 4.535294 2.978516 3.348066 3.348551 22 O 3.077424 4.489169 2.922867 4.541879 2.939536 23 O 5.571151 5.416543 4.325966 2.928789 4.534769 21 22 23 21 O 0.000000 22 O 2.234482 0.000000 23 O 2.234285 4.438115 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.281608 0.723283 -0.686462 2 6 0 2.315890 -0.666239 -0.698920 3 6 0 1.406665 -1.357890 0.105287 4 6 0 0.974039 -0.795844 1.410853 5 6 0 1.062964 0.721045 1.469308 6 6 0 1.350353 1.341308 0.150242 7 6 0 -0.298776 0.711143 -1.081093 8 6 0 -0.297688 -0.704324 -1.078088 9 6 0 -1.454615 -1.132479 -0.240467 10 6 0 -1.429732 1.147791 -0.212777 11 1 0 2.848947 1.307872 -1.423908 12 1 0 2.926819 -1.203131 -1.438057 13 1 0 1.289534 -2.448217 -0.007748 14 1 0 -0.078759 -1.131179 1.623970 15 1 0 1.613454 -1.241006 2.220576 16 1 0 1.167462 2.425735 0.074562 17 1 0 1.906109 1.022080 2.151245 18 1 0 0.121261 1.140928 1.911432 19 1 0 0.064796 -1.351789 -1.880999 20 1 0 0.070820 1.349173 -1.888015 21 8 0 -2.099454 0.008550 0.281186 22 8 0 -1.903415 2.227428 0.104955 23 8 0 -1.921468 -2.210633 0.092564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216215 0.8681862 0.6682300 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7026395213 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.007013 0.010289 -0.002282 Ang= 1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.489126187495E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9990 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 -0.002694950 -0.002698705 -0.000284917 2 6 -0.000070077 0.005419450 0.000635060 3 6 -0.002172127 0.000749695 -0.001930557 4 6 0.002402139 -0.000113550 -0.000456081 5 6 0.003288427 0.001101775 -0.000863171 6 6 -0.001680580 -0.005193638 -0.002356624 7 6 0.003487500 0.002641016 0.006803105 8 6 0.001040648 -0.001118121 -0.002205206 9 6 -0.000606320 -0.000053778 0.003699902 10 6 -0.001625099 0.001080414 -0.004776537 11 1 -0.000583078 -0.000029355 0.000154396 12 1 -0.000443269 0.000381399 0.000119153 13 1 0.000130439 -0.000071104 -0.001022051 14 1 0.001617926 -0.000409398 0.002281301 15 1 -0.000651236 -0.000000677 0.001062322 16 1 0.000191855 -0.000329438 -0.000119838 17 1 0.001294092 0.000180983 0.001089604 18 1 0.000184359 -0.000428648 -0.001321458 19 1 0.000249003 -0.001037687 -0.001297877 20 1 0.001127136 -0.000070422 -0.001420874 21 8 -0.002983041 -0.000266133 0.000937955 22 8 -0.000630131 0.001420748 0.002431067 23 8 -0.000873616 -0.001154828 -0.001158676 ------------------------------------------------------------------- Cartesian Forces: Max 0.006803105 RMS 0.001959398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004672998 RMS 0.000955762 Search for a saddle point. Step number 21 out of a maximum of 138 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 --- -0.03973 0.00091 0.00724 0.01245 0.01509 Eigenvalues --- 0.01759 0.01887 0.01939 0.02202 0.02247 Eigenvalues --- 0.02981 0.03274 0.03499 0.03861 0.03922 Eigenvalues --- 0.04084 0.04446 0.04978 0.05373 0.05705 Eigenvalues --- 0.06347 0.06893 0.07109 0.07235 0.07706 Eigenvalues --- 0.08383 0.08727 0.08771 0.09332 0.10307 Eigenvalues --- 0.10389 0.11533 0.11821 0.14031 0.15662 Eigenvalues --- 0.15999 0.18249 0.21304 0.24971 0.24992 Eigenvalues --- 0.26704 0.29519 0.29933 0.30566 0.31321 Eigenvalues --- 0.31371 0.31478 0.32201 0.32680 0.32719 Eigenvalues --- 0.33142 0.33575 0.33617 0.34079 0.34118 Eigenvalues --- 0.34201 0.36400 0.39141 0.41391 0.42695 Eigenvalues --- 0.48772 0.97212 0.976711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D89 D5 1 0.46493 0.44379 0.18713 -0.16414 -0.15531 D67 D17 D8 R17 D14 1 0.15268 -0.15149 -0.14668 -0.12753 0.12178 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03239 0.08216 -0.00057 -0.03973 2 R2 0.05104 -0.10436 -0.00284 0.00091 3 R3 -0.00243 0.00018 -0.00011 0.00724 4 R4 0.05096 -0.10332 0.00016 0.01245 5 R5 -0.00247 -0.00148 -0.00116 0.01509 6 R6 0.03059 -0.02031 0.00017 0.01759 7 R7 -0.33529 0.46493 -0.00054 0.01887 8 R8 0.00665 -0.00400 0.00038 0.01939 9 R9 0.00603 -0.00705 -0.00065 0.02202 10 R10 0.01021 -0.00025 0.00040 0.02247 11 R11 -0.00175 0.00336 0.00053 0.02981 12 R12 0.02644 -0.02590 0.00020 0.03274 13 R13 -0.00260 0.00372 -0.00064 0.03499 14 R14 -0.00075 -0.00227 -0.00030 0.03861 15 R15 -0.31240 0.44379 -0.00127 0.03922 16 R16 0.00668 -0.00520 -0.00030 0.04084 17 R17 0.06838 -0.12753 0.00010 0.04446 18 R18 0.00257 -0.01046 0.00111 0.04978 19 R19 0.01328 -0.00699 -0.00007 0.05373 20 R20 0.00136 -0.01866 -0.00021 0.05705 21 R21 0.24926 0.09082 0.00024 0.06347 22 R22 0.01323 -0.00913 0.00000 0.06893 23 R23 -0.00271 -0.01257 -0.00032 0.07109 24 R24 0.00113 -0.00975 0.00000 0.07235 25 R25 -0.00193 -0.01221 -0.00163 0.07706 26 R26 0.00113 -0.00960 -0.00024 0.08383 27 A1 -0.01719 0.01723 0.00008 0.08727 28 A2 0.02592 -0.03421 -0.00068 0.08771 29 A3 -0.00549 0.01880 0.00107 0.09332 30 A4 -0.01813 0.01588 -0.00070 0.10307 31 A5 0.02580 -0.03170 -0.00104 0.10389 32 A6 -0.00429 0.01596 0.00160 0.11533 33 A7 -0.03861 0.03563 -0.00187 0.11821 34 A8 0.02322 -0.03325 0.00193 0.14031 35 A9 -0.01714 0.02083 0.00011 0.15662 36 A10 0.10408 -0.07367 0.00050 0.15999 37 A11 -0.00499 0.00249 0.00113 0.18249 38 A12 0.03004 -0.04541 -0.00293 0.21304 39 A13 -0.02232 0.01444 0.00060 0.24971 40 A14 0.01095 0.03133 0.00004 0.24992 41 A15 0.00144 -0.02262 0.00134 0.26704 42 A16 0.00623 0.01224 -0.00246 0.29519 43 A17 0.00645 -0.02418 0.00044 0.29933 44 A18 -0.00151 -0.01343 -0.00414 0.30566 45 A19 -0.01019 0.01695 0.00049 0.31321 46 A20 0.00320 -0.02654 0.00070 0.31371 47 A21 0.00183 0.01020 0.00049 0.31478 48 A22 0.00471 -0.00617 -0.00317 0.32201 49 A23 -0.00220 -0.00009 0.00015 0.32680 50 A24 0.00360 0.00375 -0.00056 0.32719 51 A25 -0.04112 0.04604 0.00046 0.33142 52 A26 0.04351 -0.04203 -0.00005 0.33575 53 A27 -0.01767 0.01977 -0.00155 0.33617 54 A28 0.07982 -0.08602 -0.00049 0.34079 55 A29 -0.00678 0.01558 -0.00263 0.34118 56 A30 0.02320 -0.05429 0.00258 0.34201 57 A31 -0.01861 0.01699 -0.00150 0.36400 58 A32 0.02563 -0.04123 -0.00748 0.39141 59 A33 0.15040 -0.08911 -0.00050 0.41391 60 A34 -0.01355 0.01218 0.00011 0.42695 61 A35 -0.04371 0.03743 0.00157 0.48772 62 A36 -0.02587 0.00805 0.00035 0.97212 63 A37 0.03338 -0.03619 -0.00222 0.97671 64 A38 -0.00680 -0.04236 0.000001000.00000 65 A39 0.13015 -0.07422 0.000001000.00000 66 A40 -0.00869 0.02147 0.000001000.00000 67 A41 0.01106 -0.03224 0.000001000.00000 68 A42 -0.06076 0.03760 0.000001000.00000 69 A43 0.00958 -0.00756 0.000001000.00000 70 A44 -0.01888 0.02256 0.000001000.00000 71 A45 0.11675 -0.07347 0.000001000.00000 72 A46 0.00600 -0.00916 0.000001000.00000 73 A47 0.00374 0.00503 0.000001000.00000 74 A48 -0.00955 0.00515 0.000001000.00000 75 A49 0.00812 -0.00795 0.000001000.00000 76 A50 0.00256 0.00538 0.000001000.00000 77 A51 -0.01056 0.00252 0.000001000.00000 78 A52 -0.13184 0.06780 0.000001000.00000 79 A53 0.00836 -0.01532 0.000001000.00000 80 D1 -0.01728 0.04091 0.000001000.00000 81 D2 0.00473 0.04351 0.000001000.00000 82 D3 -0.03797 0.02685 0.000001000.00000 83 D4 -0.01596 0.02945 0.000001000.00000 84 D5 0.13573 -0.15531 0.000001000.00000 85 D6 0.02678 -0.04106 0.000001000.00000 86 D7 -0.02396 0.04476 0.000001000.00000 87 D8 0.15959 -0.14668 0.000001000.00000 88 D9 0.05064 -0.03243 0.000001000.00000 89 D10 -0.00009 0.05340 0.000001000.00000 90 D11 -0.14976 0.11959 0.000001000.00000 91 D12 -0.01984 0.01872 0.000001000.00000 92 D13 0.02620 -0.05065 0.000001000.00000 93 D14 -0.17477 0.12178 0.000001000.00000 94 D15 -0.04485 0.02091 0.000001000.00000 95 D16 0.00119 -0.04846 0.000001000.00000 96 D17 0.18083 -0.15149 0.000001000.00000 97 D18 0.18151 -0.10272 0.000001000.00000 98 D19 0.18634 -0.11413 0.000001000.00000 99 D20 0.09795 -0.07478 0.000001000.00000 100 D21 0.09863 -0.02601 0.000001000.00000 101 D22 0.10345 -0.03743 0.000001000.00000 102 D23 0.00984 0.01539 0.000001000.00000 103 D24 0.01052 0.06416 0.000001000.00000 104 D25 0.01534 0.05275 0.000001000.00000 105 D26 -0.01487 -0.03243 0.000001000.00000 106 D27 -0.01457 -0.02459 0.000001000.00000 107 D28 -0.02503 -0.02683 0.000001000.00000 108 D29 -0.03523 -0.01277 0.000001000.00000 109 D30 -0.03494 -0.00493 0.000001000.00000 110 D31 -0.04539 -0.00717 0.000001000.00000 111 D32 -0.00689 -0.03970 0.000001000.00000 112 D33 -0.00660 -0.03185 0.000001000.00000 113 D34 -0.01705 -0.03409 0.000001000.00000 114 D35 -0.05941 0.03631 0.000001000.00000 115 D36 -0.06104 0.05134 0.000001000.00000 116 D37 -0.06835 0.05642 0.000001000.00000 117 D38 -0.06246 -0.02361 0.000001000.00000 118 D39 -0.06409 -0.00857 0.000001000.00000 119 D40 -0.07140 -0.00350 0.000001000.00000 120 D41 -0.06801 -0.00024 0.000001000.00000 121 D42 -0.06964 0.01479 0.000001000.00000 122 D43 -0.07695 0.01987 0.000001000.00000 123 D44 0.03483 -0.05869 0.000001000.00000 124 D45 0.01841 -0.01069 0.000001000.00000 125 D46 0.02850 -0.04069 0.000001000.00000 126 D47 -0.09139 0.11013 0.000001000.00000 127 D48 -0.00645 0.02497 0.000001000.00000 128 D49 0.06394 -0.08221 0.000001000.00000 129 D50 -0.09030 0.08316 0.000001000.00000 130 D51 -0.00536 -0.00200 0.000001000.00000 131 D52 0.06503 -0.10918 0.000001000.00000 132 D53 -0.08449 0.08408 0.000001000.00000 133 D54 0.00045 -0.00109 0.000001000.00000 134 D55 0.07084 -0.10826 0.000001000.00000 135 D56 -0.00651 -0.03366 0.000001000.00000 136 D57 -0.01671 -0.03150 0.000001000.00000 137 D58 -0.01242 -0.04383 0.000001000.00000 138 D59 0.00842 -0.05304 0.000001000.00000 139 D60 -0.00178 -0.05088 0.000001000.00000 140 D61 0.00251 -0.06321 0.000001000.00000 141 D62 -0.01447 -0.02701 0.000001000.00000 142 D63 -0.02466 -0.02485 0.000001000.00000 143 D64 -0.02037 -0.03718 0.000001000.00000 144 D65 0.00935 0.04274 0.000001000.00000 145 D66 0.01215 -0.01137 0.000001000.00000 146 D67 -0.16163 0.15268 0.000001000.00000 147 D68 -0.00642 0.07718 0.000001000.00000 148 D69 -0.00362 0.02307 0.000001000.00000 149 D70 -0.01639 0.03907 0.000001000.00000 150 D71 -0.17740 0.18713 0.000001000.00000 151 D72 0.17228 -0.04364 0.000001000.00000 152 D73 0.17508 -0.09775 0.000001000.00000 153 D74 0.16231 -0.08175 0.000001000.00000 154 D75 0.00130 0.06631 0.000001000.00000 155 D76 0.01361 -0.08550 0.000001000.00000 156 D77 0.01123 -0.08431 0.000001000.00000 157 D78 -0.00057 -0.07957 0.000001000.00000 158 D79 -0.00296 -0.07838 0.000001000.00000 159 D80 -0.17515 0.04404 0.000001000.00000 160 D81 -0.17754 0.04523 0.000001000.00000 161 D82 0.03744 -0.00928 0.000001000.00000 162 D83 0.02885 -0.05693 0.000001000.00000 163 D84 0.00654 0.04068 0.000001000.00000 164 D85 -0.00204 -0.00697 0.000001000.00000 165 D86 0.02840 -0.01453 0.000001000.00000 166 D87 0.01982 -0.06219 0.000001000.00000 167 D88 0.18259 -0.11649 0.000001000.00000 168 D89 0.17400 -0.16414 0.000001000.00000 169 D90 -0.00210 -0.00117 0.000001000.00000 170 D91 0.01493 -0.04636 0.000001000.00000 171 D92 0.08702 -0.10503 0.000001000.00000 172 D93 -0.00657 -0.09136 0.000001000.00000 173 D94 0.00041 -0.05361 0.000001000.00000 174 D95 0.00479 0.10482 0.000001000.00000 175 D96 0.00700 0.10405 0.000001000.00000 RFO step: Lambda0=8.191061028D-06 Lambda=-2.86478701D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05767351 RMS(Int)= 0.00253733 Iteration 2 RMS(Cart)= 0.00288859 RMS(Int)= 0.00073463 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00073462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62672 0.00467 0.00000 0.01024 0.00990 2.63662 R2 2.63836 0.00350 0.00000 0.01544 0.01515 2.65352 R3 2.07650 0.00051 0.00000 0.00231 0.00231 2.07882 R4 2.64009 0.00028 0.00000 -0.00100 -0.00104 2.63905 R5 2.07682 0.00057 0.00000 0.00140 0.00140 2.07822 R6 2.80773 0.00366 0.00000 0.01250 0.01238 2.82011 R7 4.11090 -0.00039 0.00000 0.01114 0.01185 4.12275 R8 2.08325 0.00008 0.00000 0.00005 0.00005 2.08330 R9 2.87355 0.00102 0.00000 0.00896 0.00968 2.88323 R10 2.12647 -0.00095 0.00000 0.00004 0.00045 2.12692 R11 2.12346 0.00086 0.00000 0.00559 0.00559 2.12905 R12 2.80753 0.00407 0.00000 0.01523 0.01552 2.82305 R13 2.12672 0.00091 0.00000 0.00214 0.00214 2.12886 R14 2.12002 0.00080 0.00000 0.00744 0.00744 2.12746 R15 4.06749 -0.00168 0.00000 -0.01543 -0.01586 4.05162 R16 2.08312 0.00035 0.00000 0.00445 0.00445 2.08757 R17 2.67485 -0.00184 0.00000 -0.01067 -0.01055 2.66430 R18 2.81797 -0.00358 0.00000 -0.01866 -0.01830 2.79967 R19 2.06561 -0.00050 0.00000 -0.00321 -0.00321 2.06240 R20 2.81779 -0.00319 0.00000 -0.01864 -0.01871 2.79907 R21 5.18600 0.00062 0.00000 0.16866 0.16832 5.35432 R22 2.06601 -0.00052 0.00000 -0.00275 -0.00275 2.06326 R23 2.66571 -0.00194 0.00000 -0.00890 -0.00944 2.65628 R24 2.30769 -0.00132 0.00000 -0.00223 -0.00223 2.30547 R25 2.66605 -0.00237 0.00000 -0.00929 -0.00956 2.65649 R26 2.30744 -0.00183 0.00000 -0.00327 -0.00327 2.30417 A1 2.05367 -0.00073 0.00000 0.00640 0.00554 2.05921 A2 2.10956 0.00003 0.00000 -0.00403 -0.00354 2.10602 A3 2.10723 0.00065 0.00000 -0.00353 -0.00316 2.10407 A4 2.06427 -0.00009 0.00000 -0.00332 -0.00395 2.06033 A5 2.10377 0.00006 0.00000 0.00352 0.00386 2.10763 A6 2.10258 -0.00001 0.00000 0.00051 0.00084 2.10342 A7 2.10370 0.00066 0.00000 -0.00216 -0.00256 2.10114 A8 1.61883 0.00056 0.00000 -0.00867 -0.00792 1.61091 A9 2.09413 -0.00060 0.00000 0.00211 0.00197 2.09610 A10 1.70744 -0.00102 0.00000 0.00966 0.00835 1.71579 A11 2.01894 0.00001 0.00000 0.00344 0.00396 2.02290 A12 1.72958 0.00025 0.00000 -0.00974 -0.00929 1.72030 A13 1.97589 0.00016 0.00000 0.00910 0.00617 1.98206 A14 1.90298 0.00048 0.00000 -0.00003 -0.00039 1.90259 A15 1.89403 0.00002 0.00000 -0.00345 -0.00223 1.89180 A16 1.92272 -0.00061 0.00000 -0.00465 -0.00227 1.92045 A17 1.91157 0.00019 0.00000 -0.00058 -0.00001 1.91156 A18 1.85235 -0.00025 0.00000 -0.00101 -0.00179 1.85056 A19 1.97540 0.00007 0.00000 0.00427 0.00025 1.97565 A20 1.91127 -0.00052 0.00000 -0.00164 -0.00073 1.91055 A21 1.91709 0.00017 0.00000 -0.00376 -0.00250 1.91459 A22 1.85604 0.00043 0.00000 0.01752 0.01878 1.87482 A23 1.93480 -0.00018 0.00000 -0.01378 -0.01262 1.92218 A24 1.86498 0.00002 0.00000 -0.00222 -0.00276 1.86222 A25 2.06724 0.00013 0.00000 0.02438 0.02361 2.09084 A26 1.60942 0.00017 0.00000 0.02081 0.02207 1.63149 A27 2.10016 0.00013 0.00000 -0.00805 -0.00840 2.09176 A28 1.81056 -0.00162 0.00000 -0.05784 -0.05899 1.75157 A29 2.02592 0.00002 0.00000 -0.00276 -0.00206 2.02386 A30 1.69272 0.00081 0.00000 0.00542 0.00523 1.69795 A31 1.86603 0.00168 0.00000 -0.00452 -0.00557 1.86047 A32 1.73376 -0.00053 0.00000 -0.00143 -0.00134 1.73242 A33 1.56315 -0.00048 0.00000 0.01078 0.01135 1.57451 A34 1.86728 0.00009 0.00000 -0.00229 -0.00220 1.86508 A35 2.19569 -0.00007 0.00000 0.00660 0.00716 2.20285 A36 2.11225 -0.00037 0.00000 -0.00751 -0.00805 2.10420 A37 1.87779 0.00012 0.00000 0.01406 0.01401 1.89180 A38 1.78855 -0.00078 0.00000 -0.04446 -0.04452 1.74403 A39 1.53260 0.00041 0.00000 0.00237 0.00249 1.53509 A40 1.86266 0.00023 0.00000 0.00464 0.00428 1.86694 A41 1.72915 -0.00037 0.00000 0.01962 0.01818 1.74733 A42 2.20299 -0.00028 0.00000 -0.00073 -0.00024 2.20275 A43 1.00527 -0.00121 0.00000 -0.02562 -0.02494 0.98034 A44 2.09410 0.00013 0.00000 0.00903 0.00861 2.10271 A45 2.21997 0.00110 0.00000 -0.01966 -0.01889 2.20108 A46 1.90726 -0.00049 0.00000 -0.00299 -0.00284 1.90442 A47 2.35086 0.00031 0.00000 0.00263 0.00232 2.35318 A48 2.02476 0.00020 0.00000 0.00112 0.00081 2.02557 A49 1.90440 -0.00012 0.00000 0.00156 0.00103 1.90543 A50 2.35271 -0.00022 0.00000 0.00145 -0.00049 2.35222 A51 2.02498 0.00039 0.00000 0.00140 -0.00058 2.02440 A52 1.41194 -0.00026 0.00000 -0.05651 -0.05719 1.35475 A53 1.88251 0.00031 0.00000 -0.00082 -0.00061 1.88190 D1 0.01811 -0.00008 0.00000 -0.03329 -0.03362 -0.01551 D2 2.99081 -0.00035 0.00000 -0.02856 -0.02846 2.96235 D3 -2.95402 0.00018 0.00000 -0.02531 -0.02578 -2.97980 D4 0.01869 -0.00009 0.00000 -0.02058 -0.02062 -0.00194 D5 0.63752 -0.00037 0.00000 -0.02538 -0.02623 0.61129 D6 -1.22877 0.00138 0.00000 0.02443 0.02447 -1.20430 D7 -2.96392 0.00032 0.00000 0.00672 0.00647 -2.95745 D8 -2.67330 -0.00069 0.00000 -0.03340 -0.03410 -2.70740 D9 1.74360 0.00106 0.00000 0.01640 0.01660 1.76020 D10 0.00844 0.00000 0.00000 -0.00130 -0.00139 0.00704 D11 -0.58158 -0.00017 0.00000 0.00145 0.00234 -0.57924 D12 1.17701 -0.00092 0.00000 0.00714 0.00690 1.18391 D13 2.95989 -0.00039 0.00000 -0.00907 -0.00836 2.95153 D14 2.72878 0.00009 0.00000 -0.00358 -0.00311 2.72567 D15 -1.79582 -0.00065 0.00000 0.00211 0.00145 -1.79437 D16 -0.01293 -0.00012 0.00000 -0.01410 -0.01381 -0.02674 D17 0.45809 0.00076 0.00000 0.09540 0.09544 0.55353 D18 2.60489 0.00043 0.00000 0.09566 0.09649 2.70138 D19 -1.66795 0.00040 0.00000 0.09259 0.09297 -1.57499 D20 -1.25051 0.00057 0.00000 0.10018 0.10025 -1.15026 D21 0.89628 0.00024 0.00000 0.10045 0.10130 0.99758 D22 2.90663 0.00021 0.00000 0.09737 0.09778 3.00440 D23 -3.06698 0.00082 0.00000 0.10527 0.10536 -2.96162 D24 -0.92018 0.00049 0.00000 0.10553 0.10640 -0.81378 D25 1.09016 0.00046 0.00000 0.10246 0.10288 1.19304 D26 -1.00517 -0.00051 0.00000 -0.02106 -0.02133 -1.02650 D27 -2.96499 -0.00047 0.00000 -0.01214 -0.01175 -2.97674 D28 1.21946 -0.00064 0.00000 -0.01821 -0.01779 1.20167 D29 1.11250 0.00013 0.00000 -0.02355 -0.02432 1.08818 D30 -0.84732 0.00017 0.00000 -0.01464 -0.01473 -0.86206 D31 -2.94605 0.00000 0.00000 -0.02071 -0.02078 -2.96683 D32 -3.11629 -0.00006 0.00000 -0.01987 -0.02036 -3.13666 D33 1.20707 -0.00001 0.00000 -0.01095 -0.01077 1.19629 D34 -0.89166 -0.00018 0.00000 -0.01702 -0.01682 -0.90849 D35 0.16277 -0.00062 0.00000 -0.14524 -0.14539 0.01738 D36 -1.90465 -0.00085 0.00000 -0.16891 -0.16879 -2.07344 D37 2.33551 -0.00068 0.00000 -0.16307 -0.16358 2.17193 D38 -1.97308 -0.00090 0.00000 -0.14819 -0.14756 -2.12064 D39 2.24269 -0.00113 0.00000 -0.17186 -0.17096 2.07172 D40 0.19967 -0.00096 0.00000 -0.16602 -0.16575 0.03391 D41 2.27896 -0.00036 0.00000 -0.14394 -0.14407 2.13488 D42 0.21154 -0.00059 0.00000 -0.16761 -0.16748 0.04406 D43 -1.83148 -0.00041 0.00000 -0.16176 -0.16227 -1.99375 D44 -0.67021 -0.00013 0.00000 -0.04615 -0.04445 -0.71466 D45 1.50805 -0.00002 0.00000 -0.03784 -0.03847 1.46958 D46 -2.70728 -0.00026 0.00000 -0.04157 -0.04070 -2.74798 D47 -0.70976 0.00065 0.00000 0.12369 0.12414 -0.58562 D48 1.03962 -0.00007 0.00000 0.12248 0.12218 1.16180 D49 2.87243 -0.00004 0.00000 0.09471 0.09466 2.96709 D50 1.38942 0.00034 0.00000 0.13587 0.13611 1.52552 D51 3.13880 -0.00038 0.00000 0.13467 0.13415 -3.01024 D52 -1.31157 -0.00035 0.00000 0.10689 0.10663 -1.20494 D53 -2.87285 0.00052 0.00000 0.13611 0.13685 -2.73600 D54 -1.12347 -0.00021 0.00000 0.13490 0.13490 -0.98858 D55 0.70934 -0.00017 0.00000 0.10713 0.10738 0.81672 D56 1.07699 -0.00031 0.00000 -0.03045 -0.02999 1.04700 D57 3.01550 0.00008 0.00000 -0.03482 -0.03451 2.98098 D58 -1.14880 -0.00043 0.00000 -0.04057 -0.04067 -1.18948 D59 -1.01756 -0.00019 0.00000 -0.05155 -0.04980 -1.06736 D60 0.92094 0.00019 0.00000 -0.05592 -0.05432 0.86663 D61 3.03983 -0.00032 0.00000 -0.06166 -0.06048 2.97935 D62 -3.09570 -0.00005 0.00000 -0.03452 -0.03397 -3.12967 D63 -1.15719 0.00033 0.00000 -0.03889 -0.03849 -1.19568 D64 0.96169 -0.00018 0.00000 -0.04464 -0.04465 0.91704 D65 -0.03524 0.00002 0.00000 0.02077 0.02088 -0.01436 D66 1.87385 -0.00072 0.00000 -0.02155 -0.02176 1.85209 D67 -1.78962 -0.00049 0.00000 0.00666 0.00636 -1.78326 D68 -1.87966 -0.00010 0.00000 0.02511 0.02548 -1.85418 D69 0.02943 -0.00084 0.00000 -0.01720 -0.01716 0.01227 D70 -0.99611 0.00052 0.00000 0.00454 0.00428 -0.99184 D71 2.64915 -0.00061 0.00000 0.01100 0.01096 2.66010 D72 1.74664 0.00070 0.00000 0.03442 0.03474 1.78138 D73 -2.62745 -0.00003 0.00000 -0.00789 -0.00790 -2.63535 D74 2.63019 0.00133 0.00000 0.01385 0.01354 2.64373 D75 -0.00774 0.00019 0.00000 0.02032 0.02022 0.01248 D76 -1.95180 -0.00070 0.00000 0.03484 0.03563 -1.91617 D77 1.24390 -0.00198 0.00000 -0.07442 -0.07374 1.17017 D78 -0.01429 0.00094 0.00000 0.02870 0.02843 0.01414 D79 -3.10177 -0.00034 0.00000 -0.08056 -0.08094 3.10048 D80 2.67062 0.00027 0.00000 0.02457 0.02478 2.69540 D81 -0.41686 -0.00100 0.00000 -0.08469 -0.08459 -0.50144 D82 1.93544 0.00039 0.00000 -0.00083 -0.00076 1.93468 D83 -1.17746 -0.00025 0.00000 -0.03601 -0.03578 -1.21324 D84 -0.03560 0.00050 0.00000 0.00057 0.00072 -0.03488 D85 3.13469 -0.00013 0.00000 -0.03462 -0.03430 3.10039 D86 1.53953 -0.00046 0.00000 0.01396 0.01292 1.55246 D87 -1.57336 -0.00109 0.00000 -0.02123 -0.02210 -1.59546 D88 -2.69435 0.00045 0.00000 -0.02214 -0.02239 -2.71674 D89 0.47594 -0.00018 0.00000 -0.05732 -0.05741 0.41853 D90 -1.28730 0.00008 0.00000 0.04577 0.04499 -1.24231 D91 -3.10433 -0.00041 0.00000 0.05245 0.05164 -3.05269 D92 1.34359 0.00065 0.00000 0.04726 0.04603 1.38962 D93 0.02663 0.00009 0.00000 0.01735 0.01703 0.04366 D94 -3.13766 0.00060 0.00000 0.04522 0.04471 -3.09294 D95 -0.00809 -0.00062 0.00000 -0.02819 -0.02788 -0.03597 D96 3.09078 0.00037 0.00000 0.05806 0.05847 -3.13393 Item Value Threshold Converged? Maximum Force 0.004673 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 0.405956 0.001800 NO RMS Displacement 0.058032 0.001200 NO Predicted change in Energy=-2.246065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119075 -1.480680 1.307707 2 6 0 0.157545 -0.085976 1.311567 3 6 0 1.401086 0.536985 1.185837 4 6 0 2.623560 -0.094436 1.763708 5 6 0 2.581359 -1.619593 1.761657 6 6 0 1.331653 -2.172848 1.158447 7 6 0 1.582470 -1.557679 -0.880059 8 6 0 1.634823 -0.148786 -0.872011 9 6 0 3.046219 0.232694 -1.109505 10 6 0 2.965780 -2.037820 -1.105496 11 1 0 -0.840659 -2.015333 1.251192 12 1 0 -0.769931 0.502403 1.256402 13 1 0 1.459652 1.622863 1.004707 14 1 0 3.525977 0.267073 1.196480 15 1 0 2.750368 0.277311 2.819667 16 1 0 1.323990 -3.262356 0.976060 17 1 0 2.640804 -1.998228 2.821000 18 1 0 3.483501 -2.023444 1.222701 19 1 0 0.824149 0.528341 -1.148424 20 1 0 0.727870 -2.169484 -1.174093 21 8 0 3.827030 -0.931762 -1.210516 22 8 0 3.494877 -3.134672 -1.166309 23 8 0 3.641935 1.289933 -1.235081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395240 0.000000 3 C 2.393612 1.396525 0.000000 4 C 2.898629 2.507135 1.492337 0.000000 5 C 2.507630 2.903348 2.524963 1.525742 0.000000 6 C 1.404180 2.399377 2.710861 2.520944 1.493894 7 C 2.633206 2.999924 2.947617 3.196005 2.824938 8 C 2.970288 2.637103 2.181664 2.815594 3.161552 9 C 4.164942 3.782536 2.840361 2.922500 3.448279 10 C 3.773286 4.187848 3.785247 3.482268 2.922886 11 H 1.100062 2.173126 3.397649 3.994162 3.482440 12 H 2.173840 1.099748 2.172439 3.482722 3.998661 13 H 3.394250 2.170202 1.102438 2.209045 3.513505 14 H 3.830664 3.388837 2.141991 1.125519 2.184315 15 H 3.507173 3.021435 2.134805 1.126644 2.178576 16 H 2.176276 3.400374 3.805909 3.513543 2.212874 17 H 2.986139 3.478745 3.261589 2.177748 1.126546 18 H 3.408985 3.850150 3.300547 2.180197 1.125802 19 H 3.250520 2.621699 2.404518 3.479403 4.021191 20 H 2.646586 3.293142 3.653419 4.065727 3.515172 21 O 4.515716 4.532259 3.712807 3.315941 3.295242 22 O 4.500276 5.154823 4.837109 4.311291 3.420960 23 O 5.152923 4.529847 3.383664 3.456343 4.309362 6 7 8 9 10 6 C 0.000000 7 C 2.144026 0.000000 8 C 2.882968 1.409888 0.000000 9 C 3.724242 2.323928 1.481205 0.000000 10 C 2.795361 1.481520 2.322586 2.271942 0.000000 11 H 2.179989 3.259330 3.757659 5.072902 4.476992 12 H 3.403413 3.787109 3.276742 4.498140 5.097728 13 H 3.800979 3.699091 2.586793 2.986579 4.485752 14 H 3.281724 3.379193 2.833382 2.355613 3.305366 15 H 3.282634 4.291754 3.880012 3.940547 4.562143 16 H 1.104695 2.533360 3.634048 4.419392 2.920247 17 H 2.123311 3.874531 4.250972 4.537647 3.940121 18 H 2.157985 2.872708 3.364487 3.274226 2.385109 19 H 3.588264 2.235744 1.091832 2.241990 3.342694 20 H 2.409421 1.091376 2.235405 3.339068 2.242828 21 O 3.657757 2.353513 2.352319 1.405640 1.405754 22 O 3.318002 2.495225 3.530146 3.397598 1.219315 23 O 4.801795 3.532185 2.496043 1.220001 3.398223 11 12 13 14 15 11 H 0.000000 12 H 2.518734 0.000000 13 H 4.311456 2.507951 0.000000 14 H 4.927461 4.302765 2.478839 0.000000 15 H 4.540023 3.858363 2.602026 1.799003 0.000000 16 H 2.513259 4.317001 4.887186 4.165837 4.238241 17 H 3.819054 4.509349 4.219756 2.924753 2.278176 18 H 4.324261 4.946991 4.176008 2.291061 2.895041 19 H 3.872986 2.885300 2.497562 3.587019 4.418041 20 H 2.892414 3.910204 4.434475 4.402933 5.101709 21 O 5.387156 5.410597 4.127687 2.705821 4.343206 22 O 5.088625 6.106262 5.611559 4.141933 5.299428 23 O 6.099179 5.127597 3.144813 2.640488 4.273322 16 17 18 19 20 16 H 0.000000 17 H 2.595346 0.000000 18 H 2.501843 1.807023 0.000000 19 H 4.374089 5.043819 4.382464 0.000000 20 H 2.484530 4.432766 3.655058 2.699664 0.000000 21 O 4.059309 4.335620 2.688927 3.339618 3.337375 22 O 3.052671 4.233153 2.634830 4.533296 2.930525 23 O 5.566449 5.316583 4.128470 2.920180 4.523612 21 22 23 21 O 0.000000 22 O 2.228249 0.000000 23 O 2.229528 4.427583 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.296623 0.726371 -0.651410 2 6 0 2.329438 -0.668483 -0.650877 3 6 0 1.404879 -1.346774 0.146239 4 6 0 0.951872 -0.760898 1.441848 5 6 0 0.917645 0.764459 1.442672 6 6 0 1.323092 1.362831 0.135277 7 6 0 -0.296754 0.707869 -1.107290 8 6 0 -0.269931 -0.701703 -1.094145 9 6 0 -1.400931 -1.147696 -0.248037 10 6 0 -1.434618 1.123986 -0.254638 11 1 0 2.897145 1.301445 -1.371687 12 1 0 2.954230 -1.216642 -1.371018 13 1 0 1.277738 -2.436680 0.039904 14 1 0 -0.066343 -1.169546 1.692919 15 1 0 1.641624 -1.122488 2.255987 16 1 0 1.152507 2.448883 0.026916 17 1 0 1.625921 1.155445 2.226625 18 1 0 -0.111034 1.120786 1.729515 19 1 0 0.118059 -1.346807 -1.884969 20 1 0 0.056548 1.351996 -1.914372 21 8 0 -2.060520 -0.019940 0.270551 22 8 0 -1.888553 2.195756 0.108653 23 8 0 -1.860213 -2.231587 0.072340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2230141 0.8879021 0.6801694 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3435667095 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.004872 0.009098 -0.006906 Ang= 1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.497090170480E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9989 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 0.006266905 -0.002158869 -0.001237863 2 6 0.002350247 -0.001440031 0.001045881 3 6 0.000909630 -0.003025026 -0.000147845 4 6 -0.001213237 -0.000547143 -0.001161754 5 6 -0.003187668 0.002169507 -0.001172134 6 6 -0.004277476 0.002425802 0.000885472 7 6 -0.005884169 -0.000746611 0.003851885 8 6 -0.005840895 0.004574648 0.000749188 9 6 0.001243174 0.004228772 -0.001131830 10 6 0.002878080 -0.003362836 0.003596544 11 1 0.000692660 0.000308991 0.000351345 12 1 0.000022031 -0.000475012 0.000249425 13 1 0.000430702 -0.000335334 -0.000213870 14 1 0.000788986 -0.000785032 0.001701759 15 1 -0.001466701 -0.000639807 -0.000956178 16 1 0.000481435 0.001459959 0.000743647 17 1 0.000056580 0.000581040 -0.000897291 18 1 -0.000850223 0.000043205 0.001572263 19 1 -0.000564521 -0.000119429 -0.001477351 20 1 -0.001083755 -0.000136148 -0.001182246 21 8 0.005173361 -0.000470297 -0.002792449 22 8 0.001542297 -0.004255702 -0.002388310 23 8 0.001532556 0.002705354 0.000011712 ------------------------------------------------------------------- Cartesian Forces: Max 0.006266905 RMS 0.002281924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007657916 RMS 0.001420016 Search for a saddle point. Step number 22 out of a maximum of 138 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 --- -0.03957 0.00194 0.00728 0.01251 0.01536 Eigenvalues --- 0.01758 0.01892 0.01942 0.02234 0.02281 Eigenvalues --- 0.03009 0.03276 0.03481 0.03812 0.03939 Eigenvalues --- 0.04112 0.04459 0.04999 0.05322 0.05652 Eigenvalues --- 0.06361 0.06941 0.07133 0.07261 0.07655 Eigenvalues --- 0.08361 0.08771 0.08898 0.09420 0.10292 Eigenvalues --- 0.10611 0.11465 0.11714 0.13943 0.15651 Eigenvalues --- 0.15997 0.18342 0.21295 0.24970 0.25001 Eigenvalues --- 0.26577 0.29650 0.29929 0.30632 0.31321 Eigenvalues --- 0.31374 0.31478 0.32308 0.32683 0.32720 Eigenvalues --- 0.33146 0.33575 0.33631 0.34080 0.34152 Eigenvalues --- 0.34257 0.36475 0.39386 0.41380 0.42768 Eigenvalues --- 0.48767 0.97213 0.977201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D89 D5 1 0.46370 0.44319 0.18676 -0.16246 -0.15676 D17 D67 D8 R17 D14 1 -0.15533 0.15295 -0.14741 -0.12719 0.12018 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03409 0.08184 -0.00112 -0.03957 2 R2 0.05269 -0.10519 0.00062 0.00194 3 R3 -0.00293 0.00012 -0.00041 0.00728 4 R4 0.05327 -0.10251 0.00075 0.01251 5 R5 -0.00285 -0.00149 0.00058 0.01536 6 R6 0.02956 -0.01992 0.00021 0.01758 7 R7 -0.34990 0.46370 0.00052 0.01892 8 R8 0.00713 -0.00400 0.00031 0.01942 9 R9 0.00450 -0.00695 0.00055 0.02234 10 R10 0.01188 -0.00103 -0.00200 0.02281 11 R11 -0.00269 0.00324 0.00110 0.03009 12 R12 0.02722 -0.02673 0.00031 0.03276 13 R13 -0.00309 0.00374 -0.00020 0.03481 14 R14 -0.00181 -0.00249 0.00018 0.03812 15 R15 -0.32508 0.44319 -0.00112 0.03939 16 R16 0.00654 -0.00533 -0.00066 0.04112 17 R17 0.07159 -0.12719 0.00024 0.04459 18 R18 0.00599 -0.01030 -0.00011 0.04999 19 R19 0.01448 -0.00692 0.00176 0.05322 20 R20 0.00456 -0.01810 0.00000 0.05652 21 R21 0.20402 0.08535 0.00128 0.06361 22 R22 0.01435 -0.00907 0.00000 0.06941 23 R23 -0.00110 -0.01247 -0.00062 0.07133 24 R24 0.00129 -0.00972 -0.00056 0.07261 25 R25 -0.00008 -0.01227 0.00079 0.07655 26 R26 0.00144 -0.00955 -0.00054 0.08361 27 A1 -0.01715 0.01586 0.00018 0.08771 28 A2 0.02684 -0.03331 0.00174 0.08898 29 A3 -0.00548 0.01948 0.00223 0.09420 30 A4 -0.01883 0.01727 0.00119 0.10292 31 A5 0.02703 -0.03247 -0.00034 0.10611 32 A6 -0.00441 0.01535 -0.00009 0.11465 33 A7 -0.04046 0.03747 -0.00058 0.11714 34 A8 0.02836 -0.03176 0.00097 0.13943 35 A9 -0.01661 0.01882 -0.00011 0.15651 36 A10 0.10046 -0.07425 0.00044 0.15997 37 A11 -0.00515 0.00085 0.00013 0.18342 38 A12 0.03636 -0.04534 0.00096 0.21295 39 A13 -0.02712 0.01653 0.00009 0.24970 40 A14 0.01187 0.02753 -0.00005 0.25001 41 A15 0.00326 -0.02227 -0.00188 0.26577 42 A16 0.00860 0.01250 0.00239 0.29650 43 A17 0.00702 -0.02411 -0.00088 0.29929 44 A18 -0.00208 -0.01259 0.00614 0.30632 45 A19 -0.00934 0.01649 -0.00038 0.31321 46 A20 0.00202 -0.02672 -0.00123 0.31374 47 A21 0.00274 0.01087 -0.00066 0.31478 48 A22 0.00369 -0.00720 0.00666 0.32308 49 A23 -0.00274 0.00133 -0.00164 0.32683 50 A24 0.00447 0.00377 0.00062 0.32720 51 A25 -0.04284 0.04203 -0.00047 0.33146 52 A26 0.04299 -0.04174 -0.00022 0.33575 53 A27 -0.01696 0.01933 0.00246 0.33631 54 A28 0.08363 -0.08350 -0.00027 0.34080 55 A29 -0.00452 0.01300 0.00055 0.34152 56 A30 0.02853 -0.05469 0.00137 0.34257 57 A31 -0.01412 0.01654 0.00171 0.36475 58 A32 0.03103 -0.04090 0.01146 0.39386 59 A33 0.14780 -0.08940 -0.00042 0.41380 60 A34 -0.01395 0.01346 -0.00708 0.42768 61 A35 -0.04777 0.03715 0.00088 0.48767 62 A36 -0.02576 0.00794 -0.00095 0.97213 63 A37 0.03044 -0.03777 0.00565 0.97720 64 A38 0.00483 -0.03905 0.000001000.00000 65 A39 0.13211 -0.07492 0.000001000.00000 66 A40 -0.00880 0.02103 0.000001000.00000 67 A41 0.00687 -0.03313 0.000001000.00000 68 A42 -0.06232 0.03681 0.000001000.00000 69 A43 0.01963 -0.00918 0.000001000.00000 70 A44 -0.01752 0.01923 0.000001000.00000 71 A45 0.12221 -0.07080 0.000001000.00000 72 A46 0.00580 -0.00840 0.000001000.00000 73 A47 0.00286 0.00400 0.000001000.00000 74 A48 -0.00868 0.00419 0.000001000.00000 75 A49 0.00804 -0.00739 0.000001000.00000 76 A50 0.00191 0.00511 0.000001000.00000 77 A51 -0.00946 0.00250 0.000001000.00000 78 A52 -0.12041 0.06845 0.000001000.00000 79 A53 0.00937 -0.01445 0.000001000.00000 80 D1 -0.01105 0.04120 0.000001000.00000 81 D2 0.01442 0.04380 0.000001000.00000 82 D3 -0.03699 0.02623 0.000001000.00000 83 D4 -0.01152 0.02883 0.000001000.00000 84 D5 0.14274 -0.15676 0.000001000.00000 85 D6 0.02763 -0.04240 0.000001000.00000 86 D7 -0.02834 0.04290 0.000001000.00000 87 D8 0.17208 -0.14741 0.000001000.00000 88 D9 0.05696 -0.03305 0.000001000.00000 89 D10 0.00099 0.05225 0.000001000.00000 90 D11 -0.15234 0.11810 0.000001000.00000 91 D12 -0.02396 0.01785 0.000001000.00000 92 D13 0.03284 -0.05111 0.000001000.00000 93 D14 -0.18083 0.12018 0.000001000.00000 94 D15 -0.05245 0.01993 0.000001000.00000 95 D16 0.00435 -0.04903 0.000001000.00000 96 D17 0.17098 -0.15533 0.000001000.00000 97 D18 0.17210 -0.10717 0.000001000.00000 98 D19 0.17766 -0.11944 0.000001000.00000 99 D20 0.08523 -0.08091 0.000001000.00000 100 D21 0.08635 -0.03275 0.000001000.00000 101 D22 0.09190 -0.04502 0.000001000.00000 102 D23 -0.00881 0.01052 0.000001000.00000 103 D24 -0.00769 0.05868 0.000001000.00000 104 D25 -0.00214 0.04640 0.000001000.00000 105 D26 -0.01077 -0.03129 0.000001000.00000 106 D27 -0.01291 -0.02563 0.000001000.00000 107 D28 -0.01946 -0.02912 0.000001000.00000 108 D29 -0.03291 -0.00931 0.000001000.00000 109 D30 -0.03506 -0.00365 0.000001000.00000 110 D31 -0.04160 -0.00714 0.000001000.00000 111 D32 -0.00446 -0.03796 0.000001000.00000 112 D33 -0.00660 -0.03229 0.000001000.00000 113 D34 -0.01315 -0.03578 0.000001000.00000 114 D35 -0.03833 0.03999 0.000001000.00000 115 D36 -0.03833 0.05696 0.000001000.00000 116 D37 -0.04648 0.06162 0.000001000.00000 117 D38 -0.04098 -0.01695 0.000001000.00000 118 D39 -0.04098 0.00001 0.000001000.00000 119 D40 -0.04913 0.00467 0.000001000.00000 120 D41 -0.04749 0.00509 0.000001000.00000 121 D42 -0.04749 0.02206 0.000001000.00000 122 D43 -0.05564 0.02671 0.000001000.00000 123 D44 0.04813 -0.06179 0.000001000.00000 124 D45 0.02792 -0.01350 0.000001000.00000 125 D46 0.03957 -0.04272 0.000001000.00000 126 D47 -0.11037 0.10661 0.000001000.00000 127 D48 -0.02026 0.01784 0.000001000.00000 128 D49 0.05678 -0.08670 0.000001000.00000 129 D50 -0.11111 0.07844 0.000001000.00000 130 D51 -0.02100 -0.01034 0.000001000.00000 131 D52 0.05604 -0.11488 0.000001000.00000 132 D53 -0.10518 0.07959 0.000001000.00000 133 D54 -0.01507 -0.00918 0.000001000.00000 134 D55 0.06197 -0.11373 0.000001000.00000 135 D56 -0.00433 -0.03169 0.000001000.00000 136 D57 -0.01167 -0.02794 0.000001000.00000 137 D58 -0.00626 -0.04127 0.000001000.00000 138 D59 0.01398 -0.04950 0.000001000.00000 139 D60 0.00664 -0.04575 0.000001000.00000 140 D61 0.01204 -0.05907 0.000001000.00000 141 D62 -0.00948 -0.02772 0.000001000.00000 142 D63 -0.01682 -0.02398 0.000001000.00000 143 D64 -0.01141 -0.03730 0.000001000.00000 144 D65 0.00737 0.04038 0.000001000.00000 145 D66 0.02176 -0.01054 0.000001000.00000 146 D67 -0.16298 0.15295 0.000001000.00000 147 D68 -0.01619 0.07420 0.000001000.00000 148 D69 -0.00180 0.02328 0.000001000.00000 149 D70 -0.02388 0.04074 0.000001000.00000 150 D71 -0.18655 0.18676 0.000001000.00000 151 D72 0.16928 -0.04710 0.000001000.00000 152 D73 0.18368 -0.09802 0.000001000.00000 153 D74 0.16160 -0.08056 0.000001000.00000 154 D75 -0.00107 0.06547 0.000001000.00000 155 D76 0.00283 -0.08628 0.000001000.00000 156 D77 0.01460 -0.08090 0.000001000.00000 157 D78 -0.00454 -0.08023 0.000001000.00000 158 D79 0.00723 -0.07485 0.000001000.00000 159 D80 -0.18513 0.04263 0.000001000.00000 160 D81 -0.17337 0.04802 0.000001000.00000 161 D82 0.03994 -0.00948 0.000001000.00000 162 D83 0.03484 -0.05472 0.000001000.00000 163 D84 0.00752 0.04091 0.000001000.00000 164 D85 0.00241 -0.00433 0.000001000.00000 165 D86 0.02765 -0.01683 0.000001000.00000 166 D87 0.02255 -0.06207 0.000001000.00000 167 D88 0.19495 -0.11722 0.000001000.00000 168 D89 0.18985 -0.16246 0.000001000.00000 169 D90 -0.00595 -0.00463 0.000001000.00000 170 D91 0.00868 -0.05118 0.000001000.00000 171 D92 0.08112 -0.10649 0.000001000.00000 172 D93 -0.00990 -0.09193 0.000001000.00000 173 D94 -0.00591 -0.05623 0.000001000.00000 174 D95 0.00894 0.10624 0.000001000.00000 175 D96 -0.00063 0.10183 0.000001000.00000 RFO step: Lambda0=3.153026996D-05 Lambda=-1.51798245D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01459846 RMS(Int)= 0.00018972 Iteration 2 RMS(Cart)= 0.00017181 RMS(Int)= 0.00008655 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63662 -0.00174 0.00000 -0.00709 -0.00710 2.62953 R2 2.65352 -0.00766 0.00000 -0.02700 -0.02702 2.62650 R3 2.07882 -0.00077 0.00000 -0.00337 -0.00337 2.07545 R4 2.63905 -0.00213 0.00000 -0.01012 -0.01012 2.62893 R5 2.07822 -0.00029 0.00000 -0.00184 -0.00184 2.07638 R6 2.82011 -0.00353 0.00000 -0.01578 -0.01566 2.80445 R7 4.12275 -0.00094 0.00000 0.00235 0.00244 4.12519 R8 2.08330 -0.00027 0.00000 -0.00160 -0.00160 2.08170 R9 2.88323 -0.00271 0.00000 -0.01178 -0.01174 2.87150 R10 2.12692 -0.00003 0.00000 -0.00166 -0.00159 2.12533 R11 2.12905 -0.00127 0.00000 -0.00405 -0.00405 2.12500 R12 2.82305 -0.00303 0.00000 -0.01400 -0.01397 2.80908 R13 2.12886 -0.00104 0.00000 -0.00400 -0.00400 2.12487 R14 2.12746 -0.00145 0.00000 -0.00498 -0.00498 2.12248 R15 4.05162 -0.00010 0.00000 0.01405 0.01400 4.06563 R16 2.08757 -0.00157 0.00000 -0.00536 -0.00536 2.08221 R17 2.66430 0.00380 0.00000 0.00804 0.00802 2.67233 R18 2.79967 0.00754 0.00000 0.02388 0.02397 2.82363 R19 2.06240 0.00124 0.00000 0.00322 0.00322 2.06563 R20 2.79907 0.00616 0.00000 0.01727 0.01719 2.81626 R21 5.35432 0.00088 0.00000 0.09877 0.09863 5.45295 R22 2.06326 0.00072 0.00000 0.00177 0.00177 2.06504 R23 2.65628 0.00559 0.00000 0.01477 0.01471 2.67098 R24 2.30547 0.00309 0.00000 0.00308 0.00308 2.30854 R25 2.65649 0.00502 0.00000 0.01289 0.01293 2.66942 R26 2.30417 0.00462 0.00000 0.00459 0.00459 2.30876 A1 2.05921 0.00093 0.00000 0.00262 0.00257 2.06178 A2 2.10602 -0.00037 0.00000 -0.00142 -0.00144 2.10458 A3 2.10407 -0.00046 0.00000 0.00085 0.00084 2.10491 A4 2.06033 0.00025 0.00000 0.00266 0.00266 2.06299 A5 2.10763 -0.00049 0.00000 -0.00562 -0.00562 2.10201 A6 2.10342 0.00028 0.00000 0.00293 0.00293 2.10635 A7 2.10114 -0.00139 0.00000 -0.00846 -0.00843 2.09271 A8 1.61091 0.00003 0.00000 -0.00810 -0.00809 1.60282 A9 2.09610 0.00095 0.00000 0.00973 0.00965 2.10575 A10 1.71579 0.00139 0.00000 0.01916 0.01922 1.73501 A11 2.02290 0.00022 0.00000 -0.00117 -0.00111 2.02179 A12 1.72030 -0.00088 0.00000 -0.01108 -0.01103 1.70927 A13 1.98206 -0.00031 0.00000 -0.00152 -0.00172 1.98034 A14 1.90259 0.00033 0.00000 0.01158 0.01161 1.91420 A15 1.89180 -0.00026 0.00000 -0.01465 -0.01467 1.87713 A16 1.92045 0.00048 0.00000 0.00653 0.00655 1.92700 A17 1.91156 -0.00036 0.00000 -0.00791 -0.00803 1.90353 A18 1.85056 0.00015 0.00000 0.00626 0.00629 1.85685 A19 1.97565 0.00097 0.00000 0.00601 0.00605 1.98170 A20 1.91055 -0.00036 0.00000 -0.00316 -0.00318 1.90736 A21 1.91459 -0.00025 0.00000 -0.00029 -0.00033 1.91427 A22 1.87482 -0.00047 0.00000 0.00168 0.00164 1.87647 A23 1.92218 0.00016 0.00000 0.00028 0.00029 1.92246 A24 1.86222 -0.00012 0.00000 -0.00519 -0.00519 1.85703 A25 2.09084 -0.00078 0.00000 -0.00064 -0.00067 2.09017 A26 1.63149 0.00024 0.00000 -0.00401 -0.00400 1.62749 A27 2.09176 0.00023 0.00000 0.00319 0.00318 2.09494 A28 1.75157 0.00047 0.00000 -0.00186 -0.00188 1.74968 A29 2.02386 0.00029 0.00000 0.00071 0.00071 2.02457 A30 1.69795 -0.00008 0.00000 -0.00189 -0.00187 1.69608 A31 1.86047 -0.00033 0.00000 -0.00206 -0.00212 1.85835 A32 1.73242 0.00065 0.00000 -0.00409 -0.00413 1.72829 A33 1.57451 0.00030 0.00000 0.01202 0.01210 1.58660 A34 1.86508 0.00022 0.00000 -0.00016 -0.00009 1.86499 A35 2.20285 -0.00020 0.00000 -0.00279 -0.00284 2.20001 A36 2.10420 -0.00032 0.00000 -0.00067 -0.00072 2.10348 A37 1.89180 -0.00147 0.00000 -0.00417 -0.00428 1.88752 A38 1.74403 0.00059 0.00000 -0.01829 -0.01827 1.72576 A39 1.53509 0.00107 0.00000 0.00797 0.00809 1.54318 A40 1.86694 0.00032 0.00000 0.00331 0.00323 1.87017 A41 1.74733 -0.00094 0.00000 -0.01099 -0.01098 1.73635 A42 2.20275 -0.00006 0.00000 -0.00107 -0.00108 2.20167 A43 0.98034 0.00135 0.00000 0.00079 0.00088 0.98122 A44 2.10271 -0.00040 0.00000 0.00403 0.00402 2.10673 A45 2.20108 0.00049 0.00000 0.00446 0.00433 2.20541 A46 1.90442 -0.00025 0.00000 -0.00272 -0.00286 1.90156 A47 2.35318 0.00008 0.00000 0.00175 0.00174 2.35492 A48 2.02557 0.00017 0.00000 0.00087 0.00087 2.02644 A49 1.90543 -0.00065 0.00000 -0.00307 -0.00344 1.90199 A50 2.35222 0.00023 0.00000 0.00238 0.00177 2.35399 A51 2.02440 0.00049 0.00000 0.00338 0.00277 2.02717 A52 1.35475 -0.00041 0.00000 -0.02741 -0.02740 1.32735 A53 1.88190 0.00041 0.00000 0.00394 0.00396 1.88586 D1 -0.01551 0.00029 0.00000 0.00829 0.00832 -0.00720 D2 2.96235 0.00055 0.00000 0.00840 0.00840 2.97075 D3 -2.97980 -0.00028 0.00000 -0.00481 -0.00477 -2.98457 D4 -0.00194 -0.00002 0.00000 -0.00470 -0.00469 -0.00662 D5 0.61129 -0.00008 0.00000 -0.01225 -0.01223 0.59906 D6 -1.20430 -0.00062 0.00000 -0.00751 -0.00748 -1.21178 D7 -2.95745 -0.00071 0.00000 -0.00345 -0.00344 -2.96089 D8 -2.70740 0.00050 0.00000 0.00060 0.00061 -2.70679 D9 1.76020 -0.00004 0.00000 0.00533 0.00536 1.76556 D10 0.00704 -0.00013 0.00000 0.00939 0.00940 0.01645 D11 -0.57924 -0.00044 0.00000 -0.01036 -0.01039 -0.58963 D12 1.18391 0.00100 0.00000 0.00584 0.00587 1.18978 D13 2.95153 0.00014 0.00000 -0.01041 -0.01047 2.94106 D14 2.72567 -0.00063 0.00000 -0.00963 -0.00963 2.71604 D15 -1.79437 0.00081 0.00000 0.00657 0.00663 -1.78774 D16 -0.02674 -0.00005 0.00000 -0.00968 -0.00971 -0.03646 D17 0.55353 -0.00022 0.00000 0.01365 0.01362 0.56715 D18 2.70138 0.00043 0.00000 0.02967 0.02968 2.73106 D19 -1.57499 0.00064 0.00000 0.03533 0.03526 -1.53972 D20 -1.15026 -0.00080 0.00000 0.01342 0.01349 -1.13678 D21 0.99758 -0.00015 0.00000 0.02943 0.02955 1.02714 D22 3.00440 0.00006 0.00000 0.03509 0.03513 3.03954 D23 -2.96162 -0.00060 0.00000 0.01614 0.01611 -2.94551 D24 -0.81378 0.00005 0.00000 0.03215 0.03218 -0.78160 D25 1.19304 0.00026 0.00000 0.03782 0.03776 1.23080 D26 -1.02650 0.00083 0.00000 -0.01406 -0.01403 -1.04054 D27 -2.97674 0.00070 0.00000 -0.00855 -0.00858 -2.98532 D28 1.20167 0.00087 0.00000 -0.01297 -0.01294 1.18873 D29 1.08818 -0.00039 0.00000 -0.02168 -0.02168 1.06650 D30 -0.86206 -0.00052 0.00000 -0.01616 -0.01623 -0.87829 D31 -2.96683 -0.00035 0.00000 -0.02058 -0.02059 -2.98743 D32 -3.13666 -0.00003 0.00000 -0.02086 -0.02089 3.12564 D33 1.19629 -0.00016 0.00000 -0.01535 -0.01544 1.18086 D34 -0.90849 0.00001 0.00000 -0.01976 -0.01980 -0.92829 D35 0.01738 0.00000 0.00000 -0.01780 -0.01784 -0.00046 D36 -2.07344 0.00020 0.00000 -0.02165 -0.02166 -2.09510 D37 2.17193 0.00070 0.00000 -0.01337 -0.01338 2.15855 D38 -2.12064 -0.00057 0.00000 -0.03669 -0.03676 -2.15740 D39 2.07172 -0.00036 0.00000 -0.04054 -0.04057 2.03115 D40 0.03391 0.00014 0.00000 -0.03226 -0.03230 0.00161 D41 2.13488 -0.00081 0.00000 -0.04342 -0.04343 2.09145 D42 0.04406 -0.00061 0.00000 -0.04726 -0.04725 -0.00319 D43 -1.99375 -0.00011 0.00000 -0.03899 -0.03897 -2.03272 D44 -0.71466 0.00052 0.00000 -0.00377 -0.00367 -0.71833 D45 1.46958 0.00068 0.00000 0.00671 0.00684 1.47642 D46 -2.74798 0.00059 0.00000 0.00431 0.00437 -2.74361 D47 -0.58562 -0.00035 0.00000 0.01589 0.01589 -0.56973 D48 1.16180 0.00001 0.00000 0.00980 0.00980 1.17159 D49 2.96709 0.00026 0.00000 0.00682 0.00683 2.97392 D50 1.52552 -0.00051 0.00000 0.01682 0.01682 1.54234 D51 -3.01024 -0.00015 0.00000 0.01073 0.01073 -2.99951 D52 -1.20494 0.00010 0.00000 0.00775 0.00776 -1.19718 D53 -2.73600 -0.00083 0.00000 0.01174 0.01172 -2.72427 D54 -0.98858 -0.00048 0.00000 0.00565 0.00563 -0.98294 D55 0.81672 -0.00023 0.00000 0.00267 0.00266 0.81939 D56 1.04700 -0.00011 0.00000 -0.01311 -0.01315 1.03385 D57 2.98098 0.00028 0.00000 -0.01544 -0.01541 2.96557 D58 -1.18948 0.00008 0.00000 -0.01423 -0.01425 -1.20373 D59 -1.06736 0.00056 0.00000 -0.01111 -0.01114 -1.07849 D60 0.86663 0.00094 0.00000 -0.01344 -0.01340 0.85323 D61 2.97935 0.00074 0.00000 -0.01223 -0.01224 2.96711 D62 -3.12967 0.00016 0.00000 -0.01089 -0.01091 -3.14058 D63 -1.19568 0.00055 0.00000 -0.01321 -0.01317 -1.20886 D64 0.91704 0.00034 0.00000 -0.01200 -0.01201 0.90503 D65 -0.01436 0.00043 0.00000 0.01907 0.01905 0.00469 D66 1.85209 0.00063 0.00000 -0.00198 -0.00202 1.85007 D67 -1.78326 0.00024 0.00000 0.01236 0.01230 -1.77096 D68 -1.85418 -0.00024 0.00000 0.02451 0.02453 -1.82965 D69 0.01227 -0.00005 0.00000 0.00346 0.00346 0.01573 D70 -0.99184 -0.00123 0.00000 0.00530 0.00529 -0.98655 D71 2.66010 -0.00044 0.00000 0.01780 0.01777 2.67788 D72 1.78138 0.00046 0.00000 0.03201 0.03201 1.81339 D73 -2.63535 0.00065 0.00000 0.01096 0.01094 -2.62441 D74 2.64373 -0.00053 0.00000 0.01280 0.01277 2.65650 D75 0.01248 0.00026 0.00000 0.02530 0.02526 0.03774 D76 -1.91617 -0.00044 0.00000 -0.01703 -0.01696 -1.93313 D77 1.17017 0.00130 0.00000 0.04802 0.04807 1.21823 D78 0.01414 -0.00049 0.00000 -0.02088 -0.02086 -0.00672 D79 3.10048 0.00125 0.00000 0.04416 0.04416 -3.13854 D80 2.69540 -0.00111 0.00000 -0.02860 -0.02858 2.66682 D81 -0.50144 0.00062 0.00000 0.03645 0.03644 -0.46500 D82 1.93468 -0.00069 0.00000 0.00416 0.00405 1.93873 D83 -1.21324 -0.00079 0.00000 -0.01651 -0.01661 -1.22985 D84 -0.03488 0.00058 0.00000 0.01506 0.01504 -0.01984 D85 3.10039 0.00047 0.00000 -0.00561 -0.00561 3.09477 D86 1.55246 -0.00041 0.00000 -0.00054 -0.00047 1.55199 D87 -1.59546 -0.00051 0.00000 -0.02120 -0.02112 -1.61659 D88 -2.71674 0.00084 0.00000 0.00343 0.00338 -2.71335 D89 0.41853 0.00074 0.00000 -0.01724 -0.01727 0.40126 D90 -1.24231 0.00036 0.00000 0.00043 0.00033 -1.24197 D91 -3.05269 -0.00066 0.00000 -0.01068 -0.01067 -3.06336 D92 1.38962 -0.00066 0.00000 -0.01431 -0.01442 1.37520 D93 0.04366 -0.00087 0.00000 -0.02805 -0.02810 0.01556 D94 -3.09294 -0.00079 0.00000 -0.01174 -0.01182 -3.10476 D95 -0.03597 0.00085 0.00000 0.03022 0.03024 -0.00573 D96 -3.13393 -0.00053 0.00000 -0.02115 -0.02110 3.12815 Item Value Threshold Converged? Maximum Force 0.007658 0.000450 NO RMS Force 0.001420 0.000300 NO Maximum Displacement 0.075123 0.001800 NO RMS Displacement 0.014587 0.001200 NO Predicted change in Energy=-7.850335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129590 -1.474078 1.307975 2 6 0 0.175504 -0.083353 1.310480 3 6 0 1.415689 0.533700 1.181853 4 6 0 2.621980 -0.100218 1.769576 5 6 0 2.571990 -1.618907 1.761970 6 6 0 1.325149 -2.168982 1.168255 7 6 0 1.578275 -1.565237 -0.881160 8 6 0 1.621239 -0.151756 -0.880473 9 6 0 3.038556 0.245008 -1.114552 10 6 0 2.978506 -2.041166 -1.094440 11 1 0 -0.832601 -2.001326 1.258818 12 1 0 -0.751399 0.504264 1.256972 13 1 0 1.487215 1.616122 0.990162 14 1 0 3.540825 0.264634 1.233378 15 1 0 2.710615 0.259047 2.831449 16 1 0 1.313455 -3.256423 0.990997 17 1 0 2.639588 -1.997972 2.818419 18 1 0 3.469353 -2.024185 1.221605 19 1 0 0.801973 0.518143 -1.152845 20 1 0 0.729527 -2.182875 -1.186082 21 8 0 3.829294 -0.921218 -1.225970 22 8 0 3.512586 -3.136410 -1.183088 23 8 0 3.626227 1.307695 -1.247663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391485 0.000000 3 C 2.387704 1.391172 0.000000 4 C 2.883154 2.489237 1.484051 0.000000 5 C 2.488455 2.881825 2.511430 1.519531 0.000000 6 C 1.389883 2.385741 2.704232 2.514586 1.486503 7 C 2.626654 2.994501 2.947540 3.203436 2.824267 8 C 2.960212 2.625853 2.182954 2.833178 3.168432 9 C 4.157641 3.766387 2.826750 2.934435 3.459226 10 C 3.769550 4.180131 3.775426 3.478071 2.915927 11 H 1.098280 2.167387 3.389261 3.976081 3.462751 12 H 2.166236 1.098775 2.168590 3.465234 3.975901 13 H 3.390204 2.170577 1.101589 2.200228 3.498262 14 H 3.829518 3.384143 2.142721 1.124678 2.183066 15 H 3.462136 2.976133 2.115049 1.124501 2.165574 16 H 2.163045 3.386056 3.796302 3.504291 2.204488 17 H 2.975903 3.465740 3.253558 2.168375 1.124431 18 H 3.385867 3.824156 3.280532 2.172547 1.123167 19 H 3.236770 2.611940 2.414063 3.497905 4.024436 20 H 2.661323 3.308740 3.668476 4.081024 3.521894 21 O 4.518224 4.526122 3.706735 3.332408 3.315926 22 O 4.518120 5.164800 4.843514 4.327801 3.443966 23 O 5.147428 4.515152 3.374625 3.477709 4.328314 6 7 8 9 10 6 C 0.000000 7 C 2.151437 0.000000 8 C 2.890355 1.414134 0.000000 9 C 3.738224 2.337494 1.490303 0.000000 10 C 2.805301 1.494203 2.336199 2.287052 0.000000 11 H 2.166148 3.252999 3.744169 5.066040 4.479280 12 H 3.386172 3.779130 3.260129 4.478292 5.091222 13 H 3.792755 3.692043 2.577330 2.952360 4.466013 14 H 3.291800 3.416329 2.885577 2.401132 3.324403 15 H 3.252853 4.288784 3.890226 3.959630 4.557998 16 H 1.101856 2.536772 3.638143 4.435012 2.932284 17 H 2.116610 3.873052 4.257622 4.545151 3.927747 18 H 2.149749 2.865036 3.367529 3.285188 2.367548 19 H 3.589130 2.239851 1.092771 2.253524 3.360174 20 H 2.428551 1.093082 2.239194 3.351320 2.255302 21 O 3.682387 2.366588 2.363672 1.413423 1.412595 22 O 3.354044 2.510239 3.546396 3.415171 1.221744 23 O 4.818599 3.547135 2.506951 1.221629 3.414365 11 12 13 14 15 11 H 0.000000 12 H 2.506905 0.000000 13 H 4.305769 2.513724 0.000000 14 H 4.925655 4.298973 2.470423 0.000000 15 H 4.487408 3.811122 2.593973 1.800863 0.000000 16 H 2.500511 4.298503 4.875642 4.173460 4.206881 17 H 3.806371 4.494229 4.210957 2.905851 2.258173 18 H 4.302176 4.920269 4.151418 2.289966 2.894897 19 H 3.851711 2.867120 2.503515 3.641378 4.425453 20 H 2.907016 3.922037 4.443254 4.443814 5.101788 21 O 5.392038 5.401828 4.103007 2.745515 4.371169 22 O 5.111944 6.114733 5.604614 4.172194 5.318721 23 O 6.092061 5.107084 3.111006 2.692737 4.310123 16 17 18 19 20 16 H 0.000000 17 H 2.584918 0.000000 18 H 2.493890 1.799725 0.000000 19 H 4.370929 5.047633 4.383647 0.000000 20 H 2.496628 4.440558 3.650861 2.702194 0.000000 21 O 4.086267 4.351079 2.708638 3.352876 3.346928 22 O 3.094710 4.250909 2.649804 4.550175 2.941879 23 O 5.584952 5.332346 4.150099 2.934074 4.536380 21 22 23 21 O 0.000000 22 O 2.238128 0.000000 23 O 2.238249 4.446026 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.289828 0.713689 -0.660637 2 6 0 2.313918 -0.677527 -0.647736 3 6 0 1.393045 -1.343566 0.154600 4 6 0 0.967224 -0.746154 1.444632 5 6 0 0.937279 0.772983 1.427305 6 6 0 1.340791 1.359971 0.122577 7 6 0 -0.297777 0.711956 -1.111867 8 6 0 -0.272101 -0.701915 -1.102722 9 6 0 -1.399661 -1.156426 -0.240729 10 6 0 -1.432258 1.130384 -0.234078 11 1 0 2.894246 1.276346 -1.384732 12 1 0 2.934073 -1.230179 -1.366964 13 1 0 1.246617 -2.431057 0.057533 14 1 0 -0.038768 -1.154940 1.737504 15 1 0 1.691342 -1.090278 2.233132 16 1 0 1.178045 2.443867 0.009579 17 1 0 1.643342 1.167251 2.208568 18 1 0 -0.086779 1.134401 1.713987 19 1 0 0.118422 -1.344638 -1.895531 20 1 0 0.039550 1.356211 -1.927940 21 8 0 -2.068483 -0.023302 0.275482 22 8 0 -1.905615 2.202770 0.110276 23 8 0 -1.858628 -2.242888 0.077591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194015 0.8862348 0.6779611 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9782739535 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001915 -0.002180 0.000190 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.499544985728E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9989 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 -0.005402620 -0.002730823 0.001278276 2 6 -0.003360571 0.005063829 0.001071425 3 6 -0.000595806 0.002658727 -0.002082560 4 6 0.003027034 0.000609257 0.000647732 5 6 0.002977981 -0.000346263 -0.000000620 6 6 0.002062746 -0.005834995 -0.001176443 7 6 0.005080670 0.004705740 0.001186640 8 6 0.003056430 -0.002589318 -0.001025796 9 6 -0.000953513 -0.002806862 -0.002527532 10 6 -0.001114977 0.002588814 -0.002387708 11 1 -0.001246411 -0.000308519 -0.000176575 12 1 -0.000759876 0.000466834 -0.000116272 13 1 -0.000277881 0.000628435 -0.000207430 14 1 0.000765336 -0.000752636 0.000738135 15 1 0.000233851 0.000663796 0.001073306 16 1 0.000678294 -0.000978762 0.000097389 17 1 0.000003155 -0.000364070 0.000985723 18 1 0.001106916 -0.000843241 0.000555879 19 1 0.000679564 -0.000584417 -0.001196133 20 1 0.000540187 0.000341867 0.000299421 21 8 -0.003646876 -0.000102384 0.001315139 22 8 -0.001603836 0.003450054 0.000369237 23 8 -0.001249797 -0.002935060 0.001278770 ------------------------------------------------------------------- Cartesian Forces: Max 0.005834995 RMS 0.002075947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006982921 RMS 0.001338419 Search for a saddle point. Step number 23 out of a maximum of 138 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 --- -0.04092 -0.00857 0.00701 0.01205 0.01494 Eigenvalues --- 0.01754 0.01839 0.01970 0.02211 0.02278 Eigenvalues --- 0.02965 0.03295 0.03464 0.03821 0.03964 Eigenvalues --- 0.04096 0.04456 0.05024 0.05261 0.05642 Eigenvalues --- 0.06291 0.06933 0.07136 0.07243 0.07674 Eigenvalues --- 0.08382 0.08828 0.08867 0.09395 0.10317 Eigenvalues --- 0.10648 0.11445 0.11711 0.13927 0.15682 Eigenvalues --- 0.16010 0.18363 0.21268 0.24992 0.25007 Eigenvalues --- 0.26561 0.29709 0.29951 0.31166 0.31325 Eigenvalues --- 0.31402 0.31503 0.32602 0.32717 0.32748 Eigenvalues --- 0.33137 0.33575 0.33700 0.34080 0.34156 Eigenvalues --- 0.34411 0.36475 0.41399 0.41523 0.44033 Eigenvalues --- 0.48817 0.97214 0.980101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D89 D5 1 0.45785 0.44916 0.18610 -0.16270 -0.15848 D67 R21 D8 D17 R17 1 0.15570 0.14682 -0.14598 -0.13760 -0.13429 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03337 0.09147 0.00096 -0.04092 2 R2 0.05777 -0.09448 0.00152 -0.00857 3 R3 -0.00250 0.00227 -0.00019 0.00701 4 R4 0.05516 -0.09440 0.00032 0.01205 5 R5 -0.00264 0.00014 0.00052 0.01494 6 R6 0.03357 -0.01256 0.00015 0.01754 7 R7 -0.35422 0.45785 0.00075 0.01839 8 R8 0.00750 -0.00279 0.00055 0.01970 9 R9 0.00644 -0.00257 0.00005 0.02211 10 R10 0.01342 -0.00208 0.00015 0.02278 11 R11 -0.00217 0.00567 0.00080 0.02965 12 R12 0.02982 -0.02148 -0.00025 0.03295 13 R13 -0.00257 0.00532 -0.00038 0.03464 14 R14 -0.00113 -0.00085 -0.00042 0.03821 15 R15 -0.33126 0.44916 0.00005 0.03964 16 R16 0.00743 -0.00393 -0.00011 0.04096 17 R17 0.07093 -0.13429 0.00032 0.04456 18 R18 0.00296 -0.01869 0.00002 0.05024 19 R19 0.01424 -0.00825 0.00121 0.05261 20 R20 0.00213 -0.02599 -0.00003 0.05642 21 R21 0.18199 0.14682 0.00083 0.06291 22 R22 0.01432 -0.01012 0.00001 0.06933 23 R23 -0.00315 -0.01840 -0.00092 0.07136 24 R24 0.00081 -0.01214 -0.00020 0.07243 25 R25 -0.00170 -0.01910 0.00130 0.07674 26 R26 0.00074 -0.01240 -0.00032 0.08382 27 A1 -0.01731 0.01504 -0.00078 0.08828 28 A2 0.02711 -0.03415 -0.00086 0.08867 29 A3 -0.00596 0.02141 0.00213 0.09395 30 A4 -0.01969 0.01547 0.00097 0.10317 31 A5 0.02835 -0.03252 0.00071 0.10648 32 A6 -0.00472 0.01693 -0.00001 0.11445 33 A7 -0.04014 0.03432 -0.00024 0.11711 34 A8 0.03088 -0.03159 0.00031 0.13927 35 A9 -0.01764 0.02061 0.00025 0.15682 36 A10 0.09809 -0.06632 0.00013 0.16010 37 A11 -0.00533 0.00091 -0.00024 0.18363 38 A12 0.03893 -0.05011 0.00081 0.21268 39 A13 -0.02779 0.01784 -0.00023 0.24992 40 A14 0.01116 0.03256 -0.00011 0.25007 41 A15 0.00549 -0.03020 0.00108 0.26561 42 A16 0.00758 0.01183 -0.00148 0.29709 43 A17 0.00808 -0.02654 0.00035 0.29951 44 A18 -0.00312 -0.00897 -0.00366 0.31166 45 A19 -0.01007 0.01667 0.00056 0.31325 46 A20 0.00266 -0.02593 0.00133 0.31402 47 A21 0.00257 0.01167 0.00154 0.31503 48 A22 0.00329 -0.00547 -0.00225 0.32602 49 A23 -0.00277 0.00206 0.00062 0.32717 50 A24 0.00538 -0.00089 0.00212 0.32748 51 A25 -0.04272 0.04226 0.00005 0.33137 52 A26 0.04493 -0.04400 -0.00003 0.33575 53 A27 -0.01730 0.02134 -0.00146 0.33700 54 A28 0.08328 -0.08792 0.00008 0.34080 55 A29 -0.00425 0.01025 0.00007 0.34156 56 A30 0.03008 -0.05033 0.00272 0.34411 57 A31 -0.01292 0.02096 0.00003 0.36475 58 A32 0.03330 -0.03903 -0.00063 0.41399 59 A33 0.14623 -0.08557 0.00856 0.41523 60 A34 -0.01443 0.01251 0.01179 0.44033 61 A35 -0.04864 0.03534 0.00345 0.48817 62 A36 -0.02652 0.00634 0.00014 0.97214 63 A37 0.03017 -0.03718 -0.00540 0.98010 64 A38 0.00867 -0.04699 0.000001000.00000 65 A39 0.13234 -0.07125 0.000001000.00000 66 A40 -0.00862 0.02042 0.000001000.00000 67 A41 0.00846 -0.03966 0.000001000.00000 68 A42 -0.06174 0.03543 0.000001000.00000 69 A43 0.02171 -0.01056 0.000001000.00000 70 A44 -0.01753 0.02056 0.000001000.00000 71 A45 0.12265 -0.06593 0.000001000.00000 72 A46 0.00565 -0.00774 0.000001000.00000 73 A47 0.00267 0.00432 0.000001000.00000 74 A48 -0.00836 0.00244 0.000001000.00000 75 A49 0.00851 -0.00655 0.000001000.00000 76 A50 0.00131 0.00455 0.000001000.00000 77 A51 -0.00984 0.00177 0.000001000.00000 78 A52 -0.11535 0.05106 0.000001000.00000 79 A53 0.00900 -0.01770 0.000001000.00000 80 D1 -0.01166 0.04380 0.000001000.00000 81 D2 0.01477 0.04467 0.000001000.00000 82 D3 -0.03720 0.02586 0.000001000.00000 83 D4 -0.01077 0.02673 0.000001000.00000 84 D5 0.14556 -0.15848 0.000001000.00000 85 D6 0.02963 -0.03758 0.000001000.00000 86 D7 -0.02951 0.04395 0.000001000.00000 87 D8 0.17434 -0.14598 0.000001000.00000 88 D9 0.05841 -0.02508 0.000001000.00000 89 D10 -0.00074 0.05646 0.000001000.00000 90 D11 -0.15219 0.10859 0.000001000.00000 91 D12 -0.02586 0.01792 0.000001000.00000 92 D13 0.03602 -0.05707 0.000001000.00000 93 D14 -0.18191 0.11254 0.000001000.00000 94 D15 -0.05559 0.02187 0.000001000.00000 95 D16 0.00629 -0.05313 0.000001000.00000 96 D17 0.16901 -0.13760 0.000001000.00000 97 D18 0.16735 -0.08431 0.000001000.00000 98 D19 0.17245 -0.09448 0.000001000.00000 99 D20 0.08331 -0.06878 0.000001000.00000 100 D21 0.08165 -0.01549 0.000001000.00000 101 D22 0.08674 -0.02566 0.000001000.00000 102 D23 -0.01266 0.02420 0.000001000.00000 103 D24 -0.01432 0.07748 0.000001000.00000 104 D25 -0.00922 0.06732 0.000001000.00000 105 D26 -0.00898 -0.04029 0.000001000.00000 106 D27 -0.01209 -0.03216 0.000001000.00000 107 D28 -0.01674 -0.03835 0.000001000.00000 108 D29 -0.03018 -0.02089 0.000001000.00000 109 D30 -0.03328 -0.01276 0.000001000.00000 110 D31 -0.03793 -0.01894 0.000001000.00000 111 D32 -0.00144 -0.04936 0.000001000.00000 112 D33 -0.00455 -0.04123 0.000001000.00000 113 D34 -0.00920 -0.04741 0.000001000.00000 114 D35 -0.03517 0.02501 0.000001000.00000 115 D36 -0.03463 0.03933 0.000001000.00000 116 D37 -0.04408 0.04861 0.000001000.00000 117 D38 -0.03524 -0.04000 0.000001000.00000 118 D39 -0.03470 -0.02568 0.000001000.00000 119 D40 -0.04416 -0.01640 0.000001000.00000 120 D41 -0.04056 -0.02028 0.000001000.00000 121 D42 -0.04002 -0.00596 0.000001000.00000 122 D43 -0.04948 0.00332 0.000001000.00000 123 D44 0.05026 -0.06382 0.000001000.00000 124 D45 0.02803 -0.00928 0.000001000.00000 125 D46 0.03990 -0.03983 0.000001000.00000 126 D47 -0.11451 0.11562 0.000001000.00000 127 D48 -0.02236 0.02160 0.000001000.00000 128 D49 0.05631 -0.08112 0.000001000.00000 129 D50 -0.11520 0.08964 0.000001000.00000 130 D51 -0.02306 -0.00438 0.000001000.00000 131 D52 0.05561 -0.10710 0.000001000.00000 132 D53 -0.10843 0.08661 0.000001000.00000 133 D54 -0.01629 -0.00740 0.000001000.00000 134 D55 0.06238 -0.11012 0.000001000.00000 135 D56 -0.00244 -0.03984 0.000001000.00000 136 D57 -0.00913 -0.03510 0.000001000.00000 137 D58 -0.00383 -0.04979 0.000001000.00000 138 D59 0.01603 -0.05724 0.000001000.00000 139 D60 0.00933 -0.05251 0.000001000.00000 140 D61 0.01463 -0.06720 0.000001000.00000 141 D62 -0.00768 -0.03317 0.000001000.00000 142 D63 -0.01438 -0.02843 0.000001000.00000 143 D64 -0.00907 -0.04313 0.000001000.00000 144 D65 0.00546 0.04786 0.000001000.00000 145 D66 0.02403 -0.01189 0.000001000.00000 146 D67 -0.16514 0.15570 0.000001000.00000 147 D68 -0.02097 0.07826 0.000001000.00000 148 D69 -0.00240 0.01851 0.000001000.00000 149 D70 -0.02730 0.03983 0.000001000.00000 150 D71 -0.19157 0.18610 0.000001000.00000 151 D72 0.16552 -0.03149 0.000001000.00000 152 D73 0.18410 -0.09125 0.000001000.00000 153 D74 0.15919 -0.06993 0.000001000.00000 154 D75 -0.00508 0.07634 0.000001000.00000 155 D76 0.00386 -0.08983 0.000001000.00000 156 D77 0.00659 -0.05779 0.000001000.00000 157 D78 -0.00146 -0.07853 0.000001000.00000 158 D79 0.00126 -0.04650 0.000001000.00000 159 D80 -0.18343 0.03380 0.000001000.00000 160 D81 -0.18071 0.06583 0.000001000.00000 161 D82 0.03912 -0.00580 0.000001000.00000 162 D83 0.03709 -0.05426 0.000001000.00000 163 D84 0.00542 0.04727 0.000001000.00000 164 D85 0.00338 -0.00118 0.000001000.00000 165 D86 0.02837 -0.01888 0.000001000.00000 166 D87 0.02634 -0.06734 0.000001000.00000 167 D88 0.19700 -0.11425 0.000001000.00000 168 D89 0.19496 -0.16270 0.000001000.00000 169 D90 -0.00456 -0.00764 0.000001000.00000 170 D91 0.01126 -0.05788 0.000001000.00000 171 D92 0.08199 -0.11140 0.000001000.00000 172 D93 -0.00613 -0.09711 0.000001000.00000 173 D94 -0.00467 -0.05897 0.000001000.00000 174 D95 0.00491 0.10825 0.000001000.00000 175 D96 0.00281 0.08298 0.000001000.00000 RFO step: Lambda0=2.237249494D-05 Lambda=-8.85589171D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.809 Iteration 1 RMS(Cart)= 0.03782347 RMS(Int)= 0.00330908 Iteration 2 RMS(Cart)= 0.00383964 RMS(Int)= 0.00036748 Iteration 3 RMS(Cart)= 0.00000786 RMS(Int)= 0.00036738 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62953 0.00544 0.00000 0.02589 0.02580 2.65533 R2 2.62650 0.00698 0.00000 0.04169 0.04174 2.66824 R3 2.07545 0.00125 0.00000 0.00703 0.00703 2.08247 R4 2.62893 0.00377 0.00000 0.03249 0.03236 2.66129 R5 2.07638 0.00090 0.00000 0.00545 0.00545 2.08183 R6 2.80445 0.00467 0.00000 0.02592 0.02666 2.83111 R7 4.12519 0.00119 0.00000 -0.04653 -0.04637 4.07882 R8 2.08170 0.00064 0.00000 0.00415 0.00415 2.08585 R9 2.87150 0.00267 0.00000 0.01589 0.01608 2.88758 R10 2.12533 -0.00026 0.00000 -0.00226 -0.00128 2.12406 R11 2.12500 0.00124 0.00000 0.00826 0.00826 2.13326 R12 2.80908 0.00380 0.00000 0.01829 0.01877 2.82786 R13 2.12487 0.00105 0.00000 0.00452 0.00452 2.12938 R14 2.12248 0.00092 0.00000 0.00646 0.00646 2.12893 R15 4.06563 0.00190 0.00000 -0.00094 -0.00075 4.06487 R16 2.08221 0.00094 0.00000 0.00513 0.00513 2.08734 R17 2.67233 -0.00355 0.00000 -0.01624 -0.01623 2.65609 R18 2.82363 -0.00474 0.00000 -0.02628 -0.02606 2.79757 R19 2.06563 -0.00070 0.00000 -0.00411 -0.00411 2.06151 R20 2.81626 -0.00403 0.00000 -0.02647 -0.02663 2.78963 R21 5.45295 0.00134 0.00000 0.24888 0.24768 5.70063 R22 2.06504 -0.00057 0.00000 -0.00298 -0.00298 2.06206 R23 2.67098 -0.00445 0.00000 -0.01764 -0.01784 2.65314 R24 2.30854 -0.00329 0.00000 -0.00642 -0.00642 2.30212 R25 2.66942 -0.00463 0.00000 -0.02007 -0.02003 2.64939 R26 2.30876 -0.00382 0.00000 -0.00767 -0.00767 2.30110 A1 2.06178 -0.00087 0.00000 0.00034 0.00020 2.06199 A2 2.10458 0.00000 0.00000 -0.00195 -0.00190 2.10268 A3 2.10491 0.00079 0.00000 0.00288 0.00295 2.10786 A4 2.06299 -0.00086 0.00000 -0.00963 -0.00994 2.05304 A5 2.10201 0.00038 0.00000 0.00348 0.00367 2.10567 A6 2.10635 0.00041 0.00000 0.00559 0.00572 2.11206 A7 2.09271 0.00061 0.00000 -0.01794 -0.01834 2.07436 A8 1.60282 0.00072 0.00000 -0.00023 -0.00008 1.60274 A9 2.10575 -0.00075 0.00000 0.00990 0.00979 2.11554 A10 1.73501 -0.00102 0.00000 0.04052 0.04041 1.77542 A11 2.02179 0.00013 0.00000 0.00073 0.00106 2.02285 A12 1.70927 0.00031 0.00000 -0.02048 -0.02020 1.68907 A13 1.98034 0.00076 0.00000 0.00336 0.00141 1.98176 A14 1.91420 0.00008 0.00000 0.02431 0.02534 1.93955 A15 1.87713 -0.00032 0.00000 -0.02824 -0.02791 1.84922 A16 1.92700 -0.00098 0.00000 -0.00231 -0.00205 1.92494 A17 1.90353 0.00029 0.00000 -0.00819 -0.00781 1.89572 A18 1.85685 0.00016 0.00000 0.01061 0.01020 1.86705 A19 1.98170 -0.00059 0.00000 -0.00110 -0.00184 1.97985 A20 1.90736 0.00058 0.00000 0.00346 0.00377 1.91113 A21 1.91427 -0.00008 0.00000 0.00487 0.00499 1.91926 A22 1.87647 0.00005 0.00000 0.00773 0.00784 1.88431 A23 1.92246 0.00045 0.00000 0.00204 0.00237 1.92483 A24 1.85703 -0.00040 0.00000 -0.01819 -0.01828 1.83875 A25 2.09017 0.00065 0.00000 0.00305 0.00276 2.09294 A26 1.62749 -0.00047 0.00000 0.00216 0.00214 1.62963 A27 2.09494 -0.00014 0.00000 0.00646 0.00641 2.10135 A28 1.74968 -0.00092 0.00000 -0.02314 -0.02302 1.72667 A29 2.02457 -0.00043 0.00000 -0.00734 -0.00706 2.01751 A30 1.69608 0.00125 0.00000 0.01599 0.01588 1.71196 A31 1.85835 0.00183 0.00000 0.01199 0.01174 1.87009 A32 1.72829 0.00009 0.00000 0.01576 0.01563 1.74392 A33 1.58660 -0.00099 0.00000 0.01730 0.01777 1.60437 A34 1.86499 -0.00044 0.00000 -0.00364 -0.00381 1.86118 A35 2.20001 0.00008 0.00000 -0.00835 -0.00873 2.19128 A36 2.10348 -0.00006 0.00000 -0.01114 -0.01175 2.09173 A37 1.88752 0.00051 0.00000 0.00593 0.00531 1.89284 A38 1.72576 0.00054 0.00000 -0.03938 -0.03976 1.68600 A39 1.54318 -0.00043 0.00000 0.01802 0.01886 1.56204 A40 1.87017 -0.00055 0.00000 0.00050 0.00048 1.87065 A41 1.73635 -0.00035 0.00000 -0.01924 -0.01938 1.71697 A42 2.20167 0.00031 0.00000 -0.00487 -0.00485 2.19681 A43 0.98122 0.00005 0.00000 -0.00383 -0.00293 0.97828 A44 2.10673 -0.00001 0.00000 0.01011 0.01007 2.11680 A45 2.20541 0.00037 0.00000 0.01734 0.01689 2.22229 A46 1.90156 0.00081 0.00000 0.00346 0.00336 1.90492 A47 2.35492 -0.00015 0.00000 0.00210 0.00214 2.35705 A48 2.02644 -0.00066 0.00000 -0.00539 -0.00535 2.02109 A49 1.90199 0.00111 0.00000 0.00655 0.00620 1.90819 A50 2.35399 -0.00049 0.00000 -0.00340 -0.00447 2.34953 A51 2.02717 -0.00063 0.00000 -0.00375 -0.00481 2.02236 A52 1.32735 0.00032 0.00000 -0.07899 -0.07856 1.24879 A53 1.88586 -0.00093 0.00000 -0.00658 -0.00643 1.87943 D1 -0.00720 0.00017 0.00000 -0.00052 -0.00038 -0.00758 D2 2.97075 -0.00030 0.00000 -0.00386 -0.00366 2.96709 D3 -2.98457 0.00064 0.00000 -0.00945 -0.00944 -2.99401 D4 -0.00662 0.00017 0.00000 -0.01280 -0.01272 -0.01934 D5 0.59906 0.00028 0.00000 -0.00114 -0.00123 0.59783 D6 -1.21178 0.00151 0.00000 0.02400 0.02385 -1.18792 D7 -2.96089 0.00037 0.00000 0.00301 0.00290 -2.95799 D8 -2.70679 -0.00027 0.00000 0.00733 0.00738 -2.69941 D9 1.76556 0.00096 0.00000 0.03247 0.03246 1.79803 D10 0.01645 -0.00019 0.00000 0.01148 0.01151 0.02796 D11 -0.58963 -0.00024 0.00000 -0.04016 -0.03978 -0.62940 D12 1.18978 -0.00091 0.00000 0.00409 0.00400 1.19378 D13 2.94106 -0.00021 0.00000 -0.01863 -0.01843 2.92264 D14 2.71604 0.00024 0.00000 -0.03659 -0.03628 2.67976 D15 -1.78774 -0.00043 0.00000 0.00766 0.00750 -1.78024 D16 -0.03646 0.00026 0.00000 -0.01506 -0.01493 -0.05138 D17 0.56715 0.00082 0.00000 0.08898 0.08888 0.65603 D18 2.73106 0.00015 0.00000 0.10698 0.10708 2.83814 D19 -1.53972 0.00020 0.00000 0.11674 0.11659 -1.42313 D20 -1.13678 0.00044 0.00000 0.06923 0.06984 -1.06694 D21 1.02714 -0.00023 0.00000 0.08722 0.08804 1.11517 D22 3.03954 -0.00017 0.00000 0.09698 0.09755 3.13709 D23 -2.94551 0.00060 0.00000 0.07070 0.07083 -2.87469 D24 -0.78160 -0.00007 0.00000 0.08869 0.08903 -0.69257 D25 1.23080 -0.00002 0.00000 0.09845 0.09854 1.32934 D26 -1.04054 -0.00077 0.00000 -0.03935 -0.03961 -1.08015 D27 -2.98532 -0.00055 0.00000 -0.02538 -0.02542 -3.01074 D28 1.18873 -0.00050 0.00000 -0.03620 -0.03597 1.15275 D29 1.06650 -0.00014 0.00000 -0.05224 -0.05258 1.01392 D30 -0.87829 0.00009 0.00000 -0.03827 -0.03838 -0.91667 D31 -2.98743 0.00013 0.00000 -0.04910 -0.04894 -3.03636 D32 3.12564 -0.00018 0.00000 -0.04688 -0.04718 3.07845 D33 1.18086 0.00005 0.00000 -0.03290 -0.03299 1.14787 D34 -0.92829 0.00010 0.00000 -0.04373 -0.04354 -0.97183 D35 -0.00046 -0.00003 0.00000 -0.08515 -0.08508 -0.08554 D36 -2.09510 -0.00012 0.00000 -0.09671 -0.09654 -2.19163 D37 2.15855 0.00007 0.00000 -0.07956 -0.07949 2.07906 D38 -2.15740 0.00006 0.00000 -0.11781 -0.11807 -2.27546 D39 2.03115 -0.00002 0.00000 -0.12937 -0.12952 1.90163 D40 0.00161 0.00016 0.00000 -0.11222 -0.11248 -0.11087 D41 2.09145 0.00026 0.00000 -0.12450 -0.12464 1.96681 D42 -0.00319 0.00017 0.00000 -0.13606 -0.13610 -0.13928 D43 -2.03272 0.00036 0.00000 -0.11891 -0.11906 -2.15178 D44 -0.71833 0.00000 0.00000 -0.00761 -0.00675 -0.72508 D45 1.47642 0.00034 0.00000 0.01247 0.01216 1.48858 D46 -2.74361 0.00026 0.00000 0.00761 0.00765 -2.73597 D47 -0.56973 -0.00032 0.00000 0.04838 0.04821 -0.52153 D48 1.17159 -0.00125 0.00000 0.03766 0.03745 1.20904 D49 2.97392 -0.00045 0.00000 0.04130 0.04127 3.01519 D50 1.54234 0.00008 0.00000 0.05745 0.05730 1.59964 D51 -2.99951 -0.00086 0.00000 0.04672 0.04654 -2.95297 D52 -1.19718 -0.00005 0.00000 0.05036 0.05036 -1.14682 D53 -2.72427 -0.00013 0.00000 0.04123 0.04118 -2.68309 D54 -0.98294 -0.00107 0.00000 0.03050 0.03042 -0.95252 D55 0.81939 -0.00026 0.00000 0.03415 0.03425 0.85363 D56 1.03385 0.00043 0.00000 -0.03416 -0.03409 0.99976 D57 2.96557 0.00049 0.00000 -0.02879 -0.02873 2.93684 D58 -1.20373 0.00026 0.00000 -0.03497 -0.03501 -1.23874 D59 -1.07849 0.00004 0.00000 -0.03379 -0.03354 -1.11203 D60 0.85323 0.00010 0.00000 -0.02842 -0.02818 0.82505 D61 2.96711 -0.00013 0.00000 -0.03459 -0.03446 2.93266 D62 -3.14058 0.00037 0.00000 -0.02494 -0.02479 3.11782 D63 -1.20886 0.00044 0.00000 -0.01957 -0.01943 -1.22829 D64 0.90503 0.00020 0.00000 -0.02574 -0.02571 0.87932 D65 0.00469 -0.00039 0.00000 0.03671 0.03715 0.04184 D66 1.85007 0.00019 0.00000 -0.00514 -0.00536 1.84471 D67 -1.77096 -0.00038 0.00000 0.01027 0.01007 -1.76089 D68 -1.82965 -0.00104 0.00000 0.01583 0.01652 -1.81313 D69 0.01573 -0.00046 0.00000 -0.02602 -0.02598 -0.01026 D70 -0.98655 -0.00042 0.00000 -0.01701 -0.01774 -1.00429 D71 2.67788 -0.00103 0.00000 -0.01061 -0.01055 2.66733 D72 1.81339 -0.00016 0.00000 0.06550 0.06608 1.87947 D73 -2.62441 0.00042 0.00000 0.02365 0.02358 -2.60084 D74 2.65650 0.00046 0.00000 0.03265 0.03181 2.68831 D75 0.03774 -0.00015 0.00000 0.03906 0.03901 0.07675 D76 -1.93313 -0.00110 0.00000 0.01262 0.01291 -1.92022 D77 1.21823 -0.00125 0.00000 0.09432 0.09446 1.31269 D78 -0.00672 0.00079 0.00000 0.03059 0.03055 0.02384 D79 -3.13854 0.00065 0.00000 0.11230 0.11210 -3.02644 D80 2.66682 0.00003 0.00000 -0.01496 -0.01475 2.65208 D81 -0.46500 -0.00012 0.00000 0.06674 0.06681 -0.39820 D82 1.93873 0.00057 0.00000 0.00427 0.00386 1.94259 D83 -1.22985 0.00082 0.00000 0.01270 0.01233 -1.21752 D84 -0.01984 -0.00004 0.00000 0.01331 0.01340 -0.00644 D85 3.09477 0.00022 0.00000 0.02174 0.02187 3.11664 D86 1.55199 -0.00010 0.00000 -0.01210 -0.01199 1.54000 D87 -1.61659 0.00016 0.00000 -0.00366 -0.00352 -1.62010 D88 -2.71335 0.00038 0.00000 0.00366 0.00358 -2.70977 D89 0.40126 0.00064 0.00000 0.01209 0.01206 0.41331 D90 -1.24197 -0.00047 0.00000 0.00279 0.00290 -1.23907 D91 -3.06336 -0.00004 0.00000 -0.01026 -0.01036 -3.07373 D92 1.37520 0.00012 0.00000 -0.01308 -0.01394 1.36126 D93 0.01556 0.00054 0.00000 0.00595 0.00577 0.02133 D94 -3.10476 0.00033 0.00000 -0.00080 -0.00097 -3.10573 D95 -0.00573 -0.00081 0.00000 -0.02218 -0.02210 -0.02783 D96 3.12815 -0.00070 0.00000 -0.08669 -0.08659 3.04156 Item Value Threshold Converged? Maximum Force 0.006983 0.000450 NO RMS Force 0.001338 0.000300 NO Maximum Displacement 0.201909 0.001800 NO RMS Displacement 0.038523 0.001200 NO Predicted change in Energy=-2.911474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114366 -1.456268 1.321302 2 6 0 0.175698 -0.052699 1.295842 3 6 0 1.442290 0.542988 1.140296 4 6 0 2.629132 -0.102295 1.787981 5 6 0 2.589355 -1.629382 1.751450 6 6 0 1.319621 -2.178224 1.180597 7 6 0 1.587807 -1.578668 -0.867713 8 6 0 1.606647 -0.173413 -0.889118 9 6 0 3.007448 0.240696 -1.102332 10 6 0 2.982881 -2.024613 -1.083395 11 1 0 -0.858419 -1.973641 1.300926 12 1 0 -0.745464 0.548666 1.236914 13 1 0 1.544526 1.617176 0.907900 14 1 0 3.589191 0.273447 1.340224 15 1 0 2.614810 0.232898 2.865844 16 1 0 1.301185 -3.271121 1.021484 17 1 0 2.703639 -2.033740 2.796993 18 1 0 3.476838 -2.023758 1.180459 19 1 0 0.775024 0.472878 -1.174456 20 1 0 0.759663 -2.207016 -1.198520 21 8 0 3.816115 -0.902975 -1.198473 22 8 0 3.518726 -3.104484 -1.255181 23 8 0 3.582056 1.308056 -1.223386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405139 0.000000 3 C 2.406900 1.408294 0.000000 4 C 2.893973 2.502798 1.498159 0.000000 5 C 2.518048 2.918775 2.531494 1.528042 0.000000 6 C 1.411970 2.416547 2.724274 2.528481 1.496438 7 C 2.641552 3.000601 2.924843 3.211970 2.804584 8 C 2.959489 2.614620 2.158417 2.866600 3.171460 9 C 4.138069 3.722382 2.751451 2.935077 3.437451 10 C 3.786022 4.174864 3.729719 3.473506 2.889190 11 H 1.101998 2.181614 3.413573 3.987752 3.494085 12 H 2.183161 1.101659 2.189894 3.480708 4.016175 13 H 3.415013 2.193780 1.103784 2.215287 3.513315 14 H 3.881582 3.429326 2.172972 1.124003 2.188501 15 H 3.389854 2.914745 2.109141 1.128870 2.170394 16 H 2.189091 3.420560 3.818567 3.520287 2.210778 17 H 3.035699 3.545203 3.312880 2.180398 1.126822 18 H 3.412931 3.846545 3.275543 2.186254 1.126583 19 H 3.222869 2.595727 2.410028 3.541832 4.033884 20 H 2.707312 3.347229 3.674039 4.104139 3.519056 21 O 4.512023 4.494131 3.632589 3.311937 3.276379 22 O 4.576521 5.195859 4.832593 4.366389 3.475556 23 O 5.112905 4.449881 3.278860 3.459117 4.296935 6 7 8 9 10 6 C 0.000000 7 C 2.151038 0.000000 8 C 2.895750 1.405545 0.000000 9 C 3.729839 2.319594 1.476209 0.000000 10 C 2.813483 1.480412 2.314888 2.265521 0.000000 11 H 2.190934 3.292874 3.756815 5.062002 4.521413 12 H 3.421065 3.794623 3.251744 4.432976 5.089810 13 H 3.811825 3.656241 2.537585 2.841808 4.392806 14 H 3.344715 3.508683 3.016642 2.511091 3.394499 15 H 3.214201 4.275039 3.909120 3.987561 4.563806 16 H 1.104572 2.552570 3.652328 4.444636 2.968569 17 H 2.132866 3.857752 4.272192 4.524389 3.890433 18 H 2.162740 2.821623 3.347318 3.249494 2.317116 19 H 3.587646 2.227903 1.091195 2.245625 3.334725 20 H 2.444295 1.090906 2.224557 3.324618 2.233657 21 O 3.676781 2.351877 2.347278 1.403983 1.401997 22 O 3.409843 2.491324 3.518697 3.387477 1.217687 23 O 4.801239 3.526572 2.491732 1.218231 3.388996 11 12 13 14 15 11 H 0.000000 12 H 2.525646 0.000000 13 H 4.338499 2.548336 0.000000 14 H 4.983190 4.344612 2.484586 0.000000 15 H 4.402397 3.747608 2.625886 1.810684 0.000000 16 H 2.534843 4.338889 4.895668 4.230902 4.171981 17 H 3.863946 4.582465 4.270996 2.868709 2.269423 18 H 4.337220 4.944532 4.130922 2.305493 2.945524 19 H 3.844621 2.851725 2.497550 3.779276 4.445945 20 H 2.986618 3.973731 4.435928 4.539179 5.090560 21 O 5.407827 5.370883 3.993506 2.807213 4.387712 22 O 5.193447 6.143238 5.556119 4.260459 5.379408 23 O 6.071203 5.035591 2.964703 2.764519 4.337434 16 17 18 19 20 16 H 0.000000 17 H 2.578841 0.000000 18 H 2.512898 1.791960 0.000000 19 H 4.372245 5.076918 4.367907 0.000000 20 H 2.520711 4.446706 3.616098 2.680047 0.000000 21 O 4.106239 4.298836 2.651524 3.337931 3.323014 22 O 3.182524 4.269775 2.664970 4.509095 2.901911 23 O 5.586652 5.301195 4.109808 2.929052 4.508021 21 22 23 21 O 0.000000 22 O 2.222229 0.000000 23 O 2.223525 4.413110 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.294411 0.738734 -0.667740 2 6 0 2.311457 -0.666290 -0.661996 3 6 0 1.365772 -1.327641 0.145213 4 6 0 0.990942 -0.722256 1.463353 5 6 0 0.907212 0.803184 1.432757 6 6 0 1.328694 1.396307 0.125132 7 6 0 -0.312926 0.723658 -1.091253 8 6 0 -0.263804 -0.680848 -1.113717 9 6 0 -1.353195 -1.169206 -0.245428 10 6 0 -1.447681 1.094148 -0.215647 11 1 0 2.915598 1.302279 -1.382543 12 1 0 2.931066 -1.223320 -1.382729 13 1 0 1.186006 -2.411985 0.044106 14 1 0 0.029754 -1.157709 1.850496 15 1 0 1.804090 -1.024126 2.185858 16 1 0 1.165095 2.483576 0.019493 17 1 0 1.568137 1.232392 2.238167 18 1 0 -0.136643 1.136469 1.694436 19 1 0 0.132250 -1.293851 -1.924936 20 1 0 -0.022725 1.381678 -1.911539 21 8 0 -2.038803 -0.069868 0.295465 22 8 0 -1.998462 2.140899 0.073690 23 8 0 -1.774977 -2.266548 0.073986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2218338 0.8891942 0.6827317 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3572866829 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.000641 -0.000448 -0.010247 Ang= 1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.482658982301E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9990 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 0.012045908 0.006977487 0.000337536 2 6 0.008913364 -0.010885333 -0.000546463 3 6 -0.004402701 -0.009763778 -0.001069690 4 6 -0.007117662 -0.001884689 0.000604551 5 6 -0.003359875 0.001879310 -0.001391888 6 6 -0.007257252 0.010962049 -0.002024687 7 6 -0.007282942 -0.008763419 0.006962739 8 6 -0.007579045 0.011028641 0.007507250 9 6 0.002750845 0.004560847 -0.002919419 10 6 -0.000456746 -0.004729118 -0.008690279 11 1 0.002732676 0.001064501 -0.000298337 12 1 0.002320907 -0.001364109 0.000101948 13 1 -0.001206685 -0.001455329 0.001590082 14 1 -0.002078619 -0.000553865 -0.000846819 15 1 0.001669941 -0.000166121 -0.001365162 16 1 -0.000717881 0.002300601 0.000387142 17 1 -0.001460206 0.001306420 -0.000521168 18 1 -0.001274975 0.000660405 0.001156261 19 1 -0.000502257 0.000683719 -0.002515174 20 1 -0.001983969 -0.001289870 0.000723385 21 8 0.008702088 0.000784108 0.000595908 22 8 0.004235842 -0.008981543 0.002141878 23 8 0.003309242 0.007629085 0.000080406 ------------------------------------------------------------------- Cartesian Forces: Max 0.012045908 RMS 0.004834614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014832081 RMS 0.003027259 Search for a saddle point. Step number 24 out of a maximum of 138 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 --- -0.04285 -0.00121 0.00728 0.01214 0.01557 Eigenvalues --- 0.01757 0.01870 0.01968 0.02241 0.02359 Eigenvalues --- 0.03002 0.03382 0.03444 0.03823 0.04021 Eigenvalues --- 0.04085 0.04436 0.05056 0.05321 0.05626 Eigenvalues --- 0.06271 0.06889 0.07130 0.07186 0.07619 Eigenvalues --- 0.08374 0.08817 0.08877 0.09455 0.10270 Eigenvalues --- 0.10759 0.11356 0.11758 0.13812 0.15688 Eigenvalues --- 0.16014 0.18362 0.21286 0.24906 0.25000 Eigenvalues --- 0.26404 0.29787 0.29930 0.31314 0.31334 Eigenvalues --- 0.31453 0.31559 0.32636 0.32721 0.32836 Eigenvalues --- 0.33093 0.33574 0.33738 0.34081 0.34167 Eigenvalues --- 0.34501 0.36494 0.41376 0.42036 0.45898 Eigenvalues --- 0.49085 0.97214 0.983191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D17 D89 1 0.45981 0.44106 0.18242 -0.16314 -0.16194 D5 D67 D8 R17 D19 1 -0.15333 0.14577 -0.14398 -0.13497 -0.13234 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03850 0.09334 -0.00510 -0.04285 2 R2 0.05480 -0.09270 -0.00014 -0.00121 3 R3 -0.00385 0.00273 0.00067 0.00728 4 R4 0.05229 -0.09144 -0.00026 0.01214 5 R5 -0.00374 0.00091 -0.00131 0.01557 6 R6 0.03285 -0.01345 -0.00021 0.01757 7 R7 -0.36224 0.45981 -0.00077 0.01870 8 R8 0.00733 -0.00223 0.00025 0.01968 9 R9 0.00378 -0.00142 -0.00061 0.02241 10 R10 0.01695 -0.00215 0.00261 0.02359 11 R11 -0.00377 0.00438 -0.00005 0.03002 12 R12 0.02878 -0.02099 -0.00251 0.03382 13 R13 -0.00350 0.00503 -0.00120 0.03444 14 R14 -0.00232 -0.00114 -0.00028 0.03823 15 R15 -0.34729 0.44106 0.00134 0.04021 16 R16 0.00709 -0.00332 -0.00166 0.04085 17 R17 0.07629 -0.13497 0.00141 0.04436 18 R18 0.00849 -0.02041 0.00060 0.05056 19 R19 0.01575 -0.00867 -0.00082 0.05321 20 R20 0.00696 -0.02741 0.00007 0.05626 21 R21 0.11415 0.05957 -0.00011 0.06271 22 R22 0.01565 -0.01026 -0.00022 0.06889 23 R23 -0.00030 -0.02011 0.00032 0.07130 24 R24 0.00174 -0.01290 -0.00048 0.07186 25 R25 0.00220 -0.02090 0.00134 0.07619 26 R26 0.00188 -0.01327 -0.00065 0.08374 27 A1 -0.01813 0.01279 0.00091 0.08817 28 A2 0.02866 -0.03246 -0.00061 0.08877 29 A3 -0.00648 0.02137 0.00067 0.09455 30 A4 -0.02021 0.01847 0.00125 0.10270 31 A5 0.03019 -0.03325 -0.00176 0.10759 32 A6 -0.00526 0.01468 0.00078 0.11356 33 A7 -0.04225 0.04347 -0.00037 0.11758 34 A8 0.03709 -0.02931 0.00003 0.13812 35 A9 -0.01973 0.01609 -0.00016 0.15688 36 A10 0.09069 -0.08216 -0.00012 0.16014 37 A11 -0.00704 0.00077 0.00008 0.18362 38 A12 0.04624 -0.04054 0.00083 0.21286 39 A13 -0.03156 0.02086 0.00046 0.24906 40 A14 0.01006 0.01871 0.00082 0.25000 41 A15 0.01070 -0.02194 0.00027 0.26404 42 A16 0.00711 0.01064 0.00260 0.29787 43 A17 0.01038 -0.02296 0.00036 0.29930 44 A18 -0.00510 -0.00986 0.00340 0.31314 45 A19 -0.01050 0.01842 0.00260 0.31334 46 A20 0.00228 -0.02485 0.00370 0.31453 47 A21 0.00192 0.00855 -0.00546 0.31559 48 A22 0.00266 -0.00865 0.00229 0.32636 49 A23 -0.00376 0.00103 -0.00062 0.32721 50 A24 0.00892 0.00369 0.00622 0.32836 51 A25 -0.04422 0.03986 0.00205 0.33093 52 A26 0.04868 -0.04567 -0.00003 0.33574 53 A27 -0.01959 0.02001 0.00386 0.33738 54 A28 0.08539 -0.07860 -0.00006 0.34081 55 A29 -0.00307 0.00997 -0.00182 0.34167 56 A30 0.03290 -0.05050 -0.00292 0.34501 57 A31 -0.01143 0.01967 -0.00230 0.36494 58 A32 0.03649 -0.04512 -0.00005 0.41376 59 A33 0.14453 -0.08900 -0.01071 0.42036 60 A34 -0.01570 0.01474 0.02960 0.45898 61 A35 -0.05374 0.03748 -0.01432 0.49085 62 A36 -0.02972 0.01292 -0.00025 0.97214 63 A37 0.02757 -0.03632 0.01398 0.98319 64 A38 0.02080 -0.02966 0.000001000.00000 65 A39 0.13347 -0.07781 0.000001000.00000 66 A40 -0.00752 0.01839 0.000001000.00000 67 A41 0.01133 -0.03235 0.000001000.00000 68 A42 -0.06315 0.03626 0.000001000.00000 69 A43 0.02959 -0.01280 0.000001000.00000 70 A44 -0.01955 0.01495 0.000001000.00000 71 A45 0.12378 -0.06809 0.000001000.00000 72 A46 0.00433 -0.00592 0.000001000.00000 73 A47 0.00194 0.00342 0.000001000.00000 74 A48 -0.00631 0.00180 0.000001000.00000 75 A49 0.00821 -0.00614 0.000001000.00000 76 A50 0.00114 0.00435 0.000001000.00000 77 A51 -0.00857 0.00070 0.000001000.00000 78 A52 -0.09749 0.07513 0.000001000.00000 79 A53 0.01094 -0.01771 0.000001000.00000 80 D1 -0.00917 0.04276 0.000001000.00000 81 D2 0.02164 0.04369 0.000001000.00000 82 D3 -0.03781 0.02846 0.000001000.00000 83 D4 -0.00699 0.02939 0.000001000.00000 84 D5 0.15041 -0.15333 0.000001000.00000 85 D6 0.02954 -0.04141 0.000001000.00000 86 D7 -0.03526 0.04214 0.000001000.00000 87 D8 0.18239 -0.14398 0.000001000.00000 88 D9 0.06152 -0.03205 0.000001000.00000 89 D10 -0.00328 0.05149 0.000001000.00000 90 D11 -0.14847 0.11661 0.000001000.00000 91 D12 -0.02972 0.01240 0.000001000.00000 92 D13 0.04508 -0.05135 0.000001000.00000 93 D14 -0.18297 0.12050 0.000001000.00000 94 D15 -0.06421 0.01629 0.000001000.00000 95 D16 0.01058 -0.04746 0.000001000.00000 96 D17 0.15543 -0.16314 0.000001000.00000 97 D18 0.14849 -0.11765 0.000001000.00000 98 D19 0.15360 -0.13234 0.000001000.00000 99 D20 0.07071 -0.09297 0.000001000.00000 100 D21 0.06377 -0.04747 0.000001000.00000 101 D22 0.06888 -0.06216 0.000001000.00000 102 D23 -0.03044 -0.00104 0.000001000.00000 103 D24 -0.03738 0.04446 0.000001000.00000 104 D25 -0.03227 0.02976 0.000001000.00000 105 D26 -0.00169 -0.02450 0.000001000.00000 106 D27 -0.00873 -0.02350 0.000001000.00000 107 D28 -0.00767 -0.02665 0.000001000.00000 108 D29 -0.02157 -0.00002 0.000001000.00000 109 D30 -0.02862 0.00098 0.000001000.00000 110 D31 -0.02755 -0.00217 0.000001000.00000 111 D32 0.00725 -0.03162 0.000001000.00000 112 D33 0.00020 -0.03063 0.000001000.00000 113 D34 0.00127 -0.03377 0.000001000.00000 114 D35 -0.01696 0.05453 0.000001000.00000 115 D36 -0.01496 0.07102 0.000001000.00000 116 D37 -0.02809 0.07590 0.000001000.00000 117 D38 -0.01191 0.00515 0.000001000.00000 118 D39 -0.00991 0.02164 0.000001000.00000 119 D40 -0.02303 0.02653 0.000001000.00000 120 D41 -0.01585 0.02448 0.000001000.00000 121 D42 -0.01386 0.04097 0.000001000.00000 122 D43 -0.02698 0.04586 0.000001000.00000 123 D44 0.05661 -0.06292 0.000001000.00000 124 D45 0.02824 -0.01346 0.000001000.00000 125 D46 0.04155 -0.04087 0.000001000.00000 126 D47 -0.12873 0.09326 0.000001000.00000 127 D48 -0.03045 0.00157 0.000001000.00000 128 D49 0.05157 -0.09506 0.000001000.00000 129 D50 -0.13075 0.06755 0.000001000.00000 130 D51 -0.03247 -0.02414 0.000001000.00000 131 D52 0.04956 -0.12077 0.000001000.00000 132 D53 -0.12064 0.06768 0.000001000.00000 133 D54 -0.02237 -0.02401 0.000001000.00000 134 D55 0.05966 -0.12064 0.000001000.00000 135 D56 0.00231 -0.02537 0.000001000.00000 136 D57 -0.00380 -0.02123 0.000001000.00000 137 D58 0.00326 -0.03433 0.000001000.00000 138 D59 0.02307 -0.04344 0.000001000.00000 139 D60 0.01697 -0.03929 0.000001000.00000 140 D61 0.02402 -0.05240 0.000001000.00000 141 D62 -0.00275 -0.02202 0.000001000.00000 142 D63 -0.00885 -0.01788 0.000001000.00000 143 D64 -0.00180 -0.03098 0.000001000.00000 144 D65 0.00056 0.03054 0.000001000.00000 145 D66 0.03179 -0.00962 0.000001000.00000 146 D67 -0.16807 0.14577 0.000001000.00000 147 D68 -0.02933 0.06720 0.000001000.00000 148 D69 0.00190 0.02703 0.000001000.00000 149 D70 -0.03236 0.04974 0.000001000.00000 150 D71 -0.19796 0.18242 0.000001000.00000 151 D72 0.15607 -0.05253 0.000001000.00000 152 D73 0.18730 -0.09269 0.000001000.00000 153 D74 0.15304 -0.06998 0.000001000.00000 154 D75 -0.01256 0.06269 0.000001000.00000 155 D76 -0.00387 -0.09694 0.000001000.00000 156 D77 -0.01486 -0.08081 0.000001000.00000 157 D78 -0.00687 -0.08863 0.000001000.00000 158 D79 -0.01786 -0.07250 0.000001000.00000 159 D80 -0.18900 0.03214 0.000001000.00000 160 D81 -0.19999 0.04827 0.000001000.00000 161 D82 0.03937 -0.00307 0.000001000.00000 162 D83 0.03597 -0.05414 0.000001000.00000 163 D84 0.00370 0.04268 0.000001000.00000 164 D85 0.00030 -0.00839 0.000001000.00000 165 D86 0.03261 -0.01441 0.000001000.00000 166 D87 0.02920 -0.06549 0.000001000.00000 167 D88 0.20669 -0.11087 0.000001000.00000 168 D89 0.20329 -0.16194 0.000001000.00000 169 D90 -0.00147 -0.01437 0.000001000.00000 170 D91 0.01591 -0.05819 0.000001000.00000 171 D92 0.08422 -0.10351 0.000001000.00000 172 D93 -0.00780 -0.09823 0.000001000.00000 173 D94 -0.00521 -0.05819 0.000001000.00000 174 D95 0.00876 0.11572 0.000001000.00000 175 D96 0.01782 0.10326 0.000001000.00000 RFO step: Lambda0=5.982778068D-04 Lambda=-4.12862527D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.837 Iteration 1 RMS(Cart)= 0.04029459 RMS(Int)= 0.00454293 Iteration 2 RMS(Cart)= 0.00545349 RMS(Int)= 0.00040922 Iteration 3 RMS(Cart)= 0.00001419 RMS(Int)= 0.00040903 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65533 -0.01346 0.00000 -0.01129 -0.01147 2.64386 R2 2.66824 -0.01483 0.00000 -0.01564 -0.01573 2.65250 R3 2.08247 -0.00291 0.00000 -0.00289 -0.00289 2.07959 R4 2.66129 -0.01123 0.00000 -0.01262 -0.01270 2.64859 R5 2.08183 -0.00269 0.00000 -0.00194 -0.00194 2.07990 R6 2.83111 -0.00746 0.00000 -0.01179 -0.01113 2.81998 R7 4.07882 -0.00296 0.00000 0.01950 0.02003 4.09885 R8 2.08585 -0.00186 0.00000 -0.00145 -0.00145 2.08440 R9 2.88758 -0.00655 0.00000 -0.00662 -0.00621 2.88137 R10 2.12406 0.00003 0.00000 0.00080 0.00169 2.12575 R11 2.13326 -0.00137 0.00000 -0.00517 -0.00517 2.12809 R12 2.82786 -0.00638 0.00000 -0.00709 -0.00653 2.82133 R13 2.12938 -0.00110 0.00000 -0.00166 -0.00166 2.12773 R14 2.12893 -0.00182 0.00000 -0.00358 -0.00358 2.12535 R15 4.06487 -0.00367 0.00000 -0.00938 -0.00941 4.05546 R16 2.08734 -0.00232 0.00000 -0.00186 -0.00186 2.08548 R17 2.65609 0.00874 0.00000 0.00779 0.00780 2.66389 R18 2.79757 0.01015 0.00000 0.00863 0.00870 2.80628 R19 2.06151 0.00203 0.00000 0.00159 0.00159 2.06310 R20 2.78963 0.01069 0.00000 0.01155 0.01161 2.80124 R21 5.70063 -0.00139 0.00000 -0.26392 -0.26521 5.43542 R22 2.06206 0.00145 0.00000 0.00141 0.00141 2.06347 R23 2.65314 0.00962 0.00000 0.00653 0.00634 2.65948 R24 2.30212 0.00824 0.00000 0.00269 0.00269 2.30482 R25 2.64939 0.01074 0.00000 0.00779 0.00761 2.65700 R26 2.30110 0.00953 0.00000 0.00312 0.00312 2.30421 A1 2.06199 0.00233 0.00000 -0.00280 -0.00310 2.05888 A2 2.10268 -0.00067 0.00000 0.00304 0.00320 2.10587 A3 2.10786 -0.00158 0.00000 -0.00113 -0.00100 2.10686 A4 2.05304 0.00212 0.00000 0.00722 0.00695 2.05999 A5 2.10567 -0.00081 0.00000 -0.00119 -0.00103 2.10464 A6 2.11206 -0.00119 0.00000 -0.00561 -0.00548 2.10658 A7 2.07436 -0.00188 0.00000 0.01787 0.01754 2.09190 A8 1.60274 -0.00008 0.00000 0.00671 0.00688 1.60962 A9 2.11554 0.00124 0.00000 -0.01145 -0.01166 2.10389 A10 1.77542 0.00290 0.00000 -0.04035 -0.04058 1.73484 A11 2.02285 0.00016 0.00000 -0.00197 -0.00149 2.02136 A12 1.68907 -0.00153 0.00000 0.02114 0.02152 1.71058 A13 1.98176 -0.00110 0.00000 0.00182 -0.00062 1.98113 A14 1.93955 0.00004 0.00000 -0.02309 -0.02232 1.91723 A15 1.84922 0.00101 0.00000 0.02457 0.02520 1.87442 A16 1.92494 0.00122 0.00000 -0.00300 -0.00205 1.92290 A17 1.89572 -0.00076 0.00000 0.00910 0.00939 1.90512 A18 1.86705 -0.00042 0.00000 -0.00809 -0.00869 1.85836 A19 1.97985 -0.00009 0.00000 0.00266 0.00141 1.98126 A20 1.91113 -0.00119 0.00000 -0.00094 -0.00055 1.91058 A21 1.91926 0.00083 0.00000 -0.00453 -0.00418 1.91508 A22 1.88431 0.00010 0.00000 -0.00935 -0.00907 1.87523 A23 1.92483 -0.00004 0.00000 -0.00077 -0.00028 1.92455 A24 1.83875 0.00040 0.00000 0.01369 0.01351 1.85227 A25 2.09294 -0.00177 0.00000 -0.00744 -0.00786 2.08508 A26 1.62963 0.00087 0.00000 -0.00561 -0.00540 1.62423 A27 2.10135 0.00073 0.00000 -0.00182 -0.00190 2.09945 A28 1.72667 0.00239 0.00000 0.02851 0.02837 1.75503 A29 2.01751 0.00055 0.00000 0.00312 0.00347 2.02098 A30 1.71196 -0.00207 0.00000 -0.00728 -0.00737 1.70459 A31 1.87009 -0.00290 0.00000 -0.00099 -0.00141 1.86868 A32 1.74392 0.00173 0.00000 -0.00964 -0.00980 1.73412 A33 1.60437 0.00088 0.00000 -0.01734 -0.01684 1.58753 A34 1.86118 0.00102 0.00000 0.00329 0.00326 1.86443 A35 2.19128 -0.00013 0.00000 0.00317 0.00320 2.19447 A36 2.09173 -0.00074 0.00000 0.00968 0.00926 2.10099 A37 1.89284 -0.00275 0.00000 -0.00426 -0.00492 1.88792 A38 1.68600 0.00117 0.00000 0.04834 0.04819 1.73419 A39 1.56204 0.00160 0.00000 -0.01615 -0.01542 1.54663 A40 1.87065 0.00081 0.00000 -0.00263 -0.00290 1.86775 A41 1.71697 -0.00072 0.00000 0.01474 0.01429 1.73126 A42 2.19681 -0.00049 0.00000 0.00334 0.00349 2.20030 A43 0.97828 0.00201 0.00000 0.00503 0.00589 0.98417 A44 2.11680 -0.00039 0.00000 -0.01199 -0.01214 2.10466 A45 2.22229 0.00013 0.00000 -0.00558 -0.00592 2.21637 A46 1.90492 -0.00186 0.00000 0.00000 0.00017 1.90508 A47 2.35705 0.00001 0.00000 -0.00236 -0.00245 2.35460 A48 2.02109 0.00185 0.00000 0.00238 0.00230 2.02339 A49 1.90819 -0.00206 0.00000 -0.00249 -0.00254 1.90565 A50 2.34953 0.00052 0.00000 0.00275 0.00241 2.35193 A51 2.02236 0.00171 0.00000 0.00275 0.00242 2.02478 A52 1.24879 -0.00012 0.00000 0.07993 0.08016 1.32895 A53 1.87943 0.00208 0.00000 0.00227 0.00219 1.88162 D1 -0.00758 -0.00018 0.00000 0.00518 0.00516 -0.00241 D2 2.96709 0.00052 0.00000 0.00747 0.00757 2.97466 D3 -2.99401 -0.00064 0.00000 0.01178 0.01168 -2.98233 D4 -0.01934 0.00006 0.00000 0.01406 0.01408 -0.00526 D5 0.59783 0.00051 0.00000 0.01277 0.01252 0.61035 D6 -1.18792 -0.00248 0.00000 -0.01580 -0.01585 -1.20377 D7 -2.95799 -0.00071 0.00000 -0.00351 -0.00361 -2.96160 D8 -2.69941 0.00106 0.00000 0.00654 0.00639 -2.69301 D9 1.79803 -0.00193 0.00000 -0.02202 -0.02198 1.77605 D10 0.02796 -0.00016 0.00000 -0.00973 -0.00974 0.01822 D11 -0.62940 -0.00052 0.00000 0.03067 0.03103 -0.59838 D12 1.19378 0.00245 0.00000 -0.00894 -0.00903 1.18475 D13 2.92264 0.00076 0.00000 0.01860 0.01881 2.94145 D14 2.67976 -0.00126 0.00000 0.02792 0.02817 2.70793 D15 -1.78024 0.00171 0.00000 -0.01169 -0.01189 -1.79213 D16 -0.05138 0.00002 0.00000 0.01585 0.01595 -0.03543 D17 0.65603 -0.00076 0.00000 -0.09131 -0.09140 0.56462 D18 2.83814 0.00004 0.00000 -0.11244 -0.11208 2.72605 D19 -1.42313 0.00014 0.00000 -0.11972 -0.11972 -1.54286 D20 -1.06694 -0.00182 0.00000 -0.08070 -0.08009 -1.14703 D21 1.11517 -0.00102 0.00000 -0.10183 -0.10077 1.01440 D22 3.13709 -0.00092 0.00000 -0.10911 -0.10841 3.02868 D23 -2.87469 -0.00169 0.00000 -0.08239 -0.08238 -2.95706 D24 -0.69257 -0.00089 0.00000 -0.10352 -0.10306 -0.79563 D25 1.32934 -0.00079 0.00000 -0.11080 -0.11070 1.21864 D26 -1.08015 0.00215 0.00000 0.04078 0.04052 -1.03963 D27 -3.01074 0.00150 0.00000 0.02535 0.02536 -2.98538 D28 1.15275 0.00161 0.00000 0.03662 0.03686 1.18961 D29 1.01392 0.00065 0.00000 0.05465 0.05409 1.06801 D30 -0.91667 -0.00001 0.00000 0.03922 0.03893 -0.87774 D31 -3.03636 0.00010 0.00000 0.05049 0.05043 -2.98593 D32 3.07845 0.00108 0.00000 0.04897 0.04856 3.12701 D33 1.14787 0.00042 0.00000 0.03353 0.03340 1.18126 D34 -0.97183 0.00053 0.00000 0.04481 0.04490 -0.92693 D35 -0.08554 -0.00001 0.00000 0.10368 0.10364 0.01811 D36 -2.19163 0.00077 0.00000 0.11454 0.11469 -2.07694 D37 2.07906 0.00051 0.00000 0.10114 0.10109 2.18015 D38 -2.27546 -0.00019 0.00000 0.13544 0.13523 -2.14023 D39 1.90163 0.00060 0.00000 0.14629 0.14627 2.04790 D40 -0.11087 0.00033 0.00000 0.13289 0.13268 0.02181 D41 1.96681 0.00007 0.00000 0.14156 0.14139 2.10821 D42 -0.13928 0.00086 0.00000 0.15241 0.15244 0.01316 D43 -2.15178 0.00059 0.00000 0.13901 0.13884 -2.01294 D44 -0.72508 0.00137 0.00000 0.01517 0.01658 -0.70850 D45 1.48858 0.00088 0.00000 -0.00207 -0.00207 1.48652 D46 -2.73597 0.00038 0.00000 0.00250 0.00302 -2.73294 D47 -0.52153 0.00024 0.00000 -0.07187 -0.07186 -0.59338 D48 1.20904 0.00227 0.00000 -0.06303 -0.06315 1.14589 D49 3.01519 0.00133 0.00000 -0.05537 -0.05535 2.95984 D50 1.59964 -0.00126 0.00000 -0.07796 -0.07804 1.52160 D51 -2.95297 0.00077 0.00000 -0.06912 -0.06933 -3.02230 D52 -1.14682 -0.00017 0.00000 -0.06146 -0.06153 -1.20835 D53 -2.68309 -0.00076 0.00000 -0.06728 -0.06718 -2.75027 D54 -0.95252 0.00128 0.00000 -0.05844 -0.05847 -1.01099 D55 0.85363 0.00034 0.00000 -0.05078 -0.05067 0.80296 D56 0.99976 -0.00160 0.00000 0.03698 0.03724 1.03700 D57 2.93684 -0.00069 0.00000 0.03643 0.03649 2.97333 D58 -1.23874 -0.00100 0.00000 0.04110 0.04109 -1.19765 D59 -1.11203 -0.00036 0.00000 0.04119 0.04181 -1.07022 D60 0.82505 0.00055 0.00000 0.04064 0.04107 0.86611 D61 2.93266 0.00023 0.00000 0.04531 0.04567 2.97833 D62 3.11782 -0.00100 0.00000 0.03285 0.03314 -3.13222 D63 -1.22829 -0.00009 0.00000 0.03230 0.03239 -1.19590 D64 0.87932 -0.00040 0.00000 0.03697 0.03699 0.91632 D65 0.04184 0.00021 0.00000 -0.04053 -0.04039 0.00145 D66 1.84471 0.00077 0.00000 0.01114 0.01078 1.85548 D67 -1.76089 0.00058 0.00000 -0.01716 -0.01756 -1.77845 D68 -1.81313 -0.00098 0.00000 -0.03067 -0.03016 -1.84329 D69 -0.01026 -0.00042 0.00000 0.02100 0.02100 0.01074 D70 -1.00429 -0.00230 0.00000 0.01165 0.01099 -0.99330 D71 2.66733 -0.00061 0.00000 -0.00730 -0.00733 2.66000 D72 1.87947 -0.00108 0.00000 -0.06282 -0.06233 1.81714 D73 -2.60084 -0.00051 0.00000 -0.01115 -0.01117 -2.61201 D74 2.68831 -0.00240 0.00000 -0.02051 -0.02118 2.66713 D75 0.07675 -0.00071 0.00000 -0.03945 -0.03950 0.03724 D76 -1.92022 0.00257 0.00000 -0.01808 -0.01764 -1.93787 D77 1.31269 -0.00005 0.00000 -0.06218 -0.06186 1.25083 D78 0.02384 0.00040 0.00000 -0.02190 -0.02201 0.00182 D79 -3.02644 -0.00222 0.00000 -0.06601 -0.06623 -3.09267 D80 2.65208 0.00068 0.00000 0.00574 0.00593 2.65800 D81 -0.39820 -0.00194 0.00000 -0.03836 -0.03829 -0.43649 D82 1.94259 -0.00205 0.00000 -0.00061 -0.00095 1.94164 D83 -1.21752 -0.00137 0.00000 0.00047 0.00020 -1.21732 D84 -0.00644 0.00027 0.00000 -0.01369 -0.01355 -0.01999 D85 3.11664 0.00095 0.00000 -0.01261 -0.01240 3.10424 D86 1.54000 -0.00052 0.00000 0.00814 0.00805 1.54805 D87 -1.62010 0.00016 0.00000 0.00922 0.00920 -1.61090 D88 -2.70977 0.00051 0.00000 0.00826 0.00807 -2.70170 D89 0.41331 0.00118 0.00000 0.00934 0.00922 0.42254 D90 -1.23907 0.00133 0.00000 -0.01233 -0.01263 -1.25170 D91 -3.07373 -0.00006 0.00000 0.00068 0.00026 -3.07346 D92 1.36126 -0.00068 0.00000 0.01112 0.01018 1.37145 D93 0.02133 0.00001 0.00000 -0.00008 -0.00027 0.02107 D94 -3.10573 -0.00051 0.00000 -0.00087 -0.00112 -3.10685 D95 -0.02783 -0.00026 0.00000 0.01334 0.01351 -0.01432 D96 3.04156 0.00179 0.00000 0.04828 0.04850 3.09006 Item Value Threshold Converged? Maximum Force 0.014832 0.000450 NO RMS Force 0.003027 0.000300 NO Maximum Displacement 0.214496 0.001800 NO RMS Displacement 0.040504 0.001200 NO Predicted change in Energy=-2.092130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120869 -1.480928 1.306996 2 6 0 0.165792 -0.082581 1.308177 3 6 0 1.415915 0.536332 1.171976 4 6 0 2.627924 -0.098223 1.767999 5 6 0 2.574364 -1.622005 1.777512 6 6 0 1.330914 -2.178244 1.166426 7 6 0 1.583910 -1.558877 -0.872678 8 6 0 1.627042 -0.149866 -0.874777 9 6 0 3.036591 0.240578 -1.115814 10 6 0 2.973465 -2.031768 -1.098040 11 1 0 -0.842202 -2.011379 1.260631 12 1 0 -0.761856 0.507605 1.257740 13 1 0 1.486835 1.619992 0.978849 14 1 0 3.548898 0.254217 1.226718 15 1 0 2.717236 0.275000 2.826728 16 1 0 1.328313 -3.267657 0.990133 17 1 0 2.623428 -1.992591 2.839591 18 1 0 3.482348 -2.037008 1.259574 19 1 0 0.809797 0.517912 -1.154992 20 1 0 0.735113 -2.171262 -1.183227 21 8 0 3.824378 -0.920124 -1.228775 22 8 0 3.497722 -3.124819 -1.229101 23 8 0 3.626341 1.300204 -1.246007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399069 0.000000 3 C 2.400982 1.401575 0.000000 4 C 2.899952 2.504751 1.492269 0.000000 5 C 2.502184 2.896778 2.523311 1.524753 0.000000 6 C 1.403645 2.401959 2.715912 2.524007 1.492983 7 C 2.626318 2.991093 2.932360 3.193219 2.829928 8 C 2.966549 2.627749 2.169018 2.826428 3.177932 9 C 4.163535 3.771160 2.819227 2.932263 3.471917 10 C 3.771595 4.179982 3.764847 3.474504 2.931892 11 H 1.100470 2.176826 3.405552 3.994917 3.477312 12 H 2.176211 1.100633 2.179649 3.481092 3.991963 13 H 3.404299 2.179992 1.103017 2.208417 3.511571 14 H 3.842988 3.400805 2.152255 1.124896 2.184788 15 H 3.483388 2.990607 2.121305 1.126135 2.172532 16 H 2.179615 3.405484 3.809341 3.512745 2.209249 17 H 2.978833 3.468911 3.261055 2.176456 1.125945 18 H 3.407494 3.849895 3.301499 2.178858 1.124688 19 H 3.245206 2.615824 2.404683 3.497011 4.036400 20 H 2.656137 3.300577 3.652607 4.073077 3.528527 21 O 4.523341 4.530216 3.699400 3.329816 3.330606 22 O 4.531810 5.176365 4.848001 4.347348 3.485795 23 O 5.151781 4.517892 3.363944 3.469389 4.334470 6 7 8 9 10 6 C 0.000000 7 C 2.146059 0.000000 8 C 2.892839 1.409672 0.000000 9 C 3.737466 2.325389 1.482354 0.000000 10 C 2.801292 1.485018 2.324706 2.273293 0.000000 11 H 2.181548 3.262175 3.757973 5.075809 4.485874 12 H 3.406143 3.783074 3.269057 4.487010 5.094187 13 H 3.806060 3.680052 2.566707 2.948243 4.456332 14 H 3.292409 3.399404 2.876298 2.397936 3.310793 15 H 3.270611 4.281722 3.882032 3.955605 4.559676 16 H 1.103588 2.540734 3.645237 4.434067 2.931624 17 H 2.122390 3.879387 4.264381 4.561028 3.953353 18 H 2.158076 2.894681 3.399841 3.320928 2.411915 19 H 3.595803 2.234279 1.091942 2.244340 3.344484 20 H 2.424024 1.091747 2.230856 3.334414 2.244311 21 O 3.679296 2.356800 2.355185 1.407337 1.406022 22 O 3.365948 2.498377 3.532044 3.398731 1.219336 23 O 4.815435 3.533446 2.497541 1.219657 3.398556 11 12 13 14 15 11 H 0.000000 12 H 2.520266 0.000000 13 H 4.323270 2.524242 0.000000 14 H 4.941238 4.318306 2.485737 0.000000 15 H 4.511074 3.823599 2.595679 1.803366 0.000000 16 H 2.522407 4.323543 4.890233 4.170200 4.225235 17 H 3.808420 4.495929 4.219593 2.916505 2.269567 18 H 4.324626 4.948568 4.175467 2.292426 2.895988 19 H 3.868028 2.879492 2.495243 3.639334 4.421699 20 H 2.913062 3.921169 4.428687 4.428111 5.098308 21 O 5.400458 5.408763 4.097548 2.735765 4.370491 22 O 5.125764 6.125593 5.606420 4.177505 5.349549 23 O 6.100630 5.114024 3.103181 2.685973 4.297055 16 17 18 19 20 16 H 0.000000 17 H 2.592992 0.000000 18 H 2.495389 1.798935 0.000000 19 H 4.381889 5.054560 4.415911 0.000000 20 H 2.505487 4.447552 3.678668 2.690359 0.000000 21 O 4.082256 4.375393 2.748872 3.340822 3.333313 22 O 3.106725 4.312839 2.716077 4.527684 2.922906 23 O 5.580915 5.342325 4.175602 2.924583 4.518209 21 22 23 21 O 0.000000 22 O 2.228763 0.000000 23 O 2.229209 4.426924 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.294000 0.724412 -0.667978 2 6 0 2.317590 -0.674456 -0.665512 3 6 0 1.387030 -1.347445 0.137955 4 6 0 0.968087 -0.757315 1.442984 5 6 0 0.953402 0.767367 1.444338 6 6 0 1.337355 1.368008 0.132542 7 6 0 -0.297593 0.712736 -1.093481 8 6 0 -0.274761 -0.696750 -1.094801 9 6 0 -1.399466 -1.149574 -0.241947 10 6 0 -1.430206 1.123450 -0.225276 11 1 0 2.898611 1.294556 -1.389377 12 1 0 2.937844 -1.225405 -1.388792 13 1 0 1.239247 -2.435493 0.033268 14 1 0 -0.042667 -1.155271 1.735213 15 1 0 1.692612 -1.120565 2.224837 16 1 0 1.169053 2.454236 0.034108 17 1 0 1.679460 1.148946 2.215693 18 1 0 -0.060797 1.136948 1.760140 19 1 0 0.105547 -1.332799 -1.896765 20 1 0 0.033259 1.356552 -1.910763 21 8 0 -2.064919 -0.024808 0.280235 22 8 0 -1.926024 2.191565 0.091072 23 8 0 -1.857158 -2.234794 0.074880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2217366 0.8834589 0.6775883 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8785881224 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.002399 -0.000386 0.009768 Ang= -1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.500839721817E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 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 0.005071503 0.003808287 0.000395256 2 6 0.004130003 -0.004467300 0.000396490 3 6 -0.002543772 -0.005309884 -0.001917485 4 6 -0.002703075 -0.000743594 -0.000146485 5 6 -0.001231745 0.001160591 -0.001457304 6 6 -0.003449435 0.004166973 -0.001263478 7 6 -0.002789421 -0.003617858 0.006113047 8 6 -0.003737188 0.005968675 0.003371992 9 6 0.001097089 0.002272107 -0.001855880 10 6 -0.000227246 -0.002094152 -0.004949880 11 1 0.001102401 0.000654164 -0.000079342 12 1 0.001053411 -0.000707144 0.000098542 13 1 -0.000404333 -0.000803898 0.000338690 14 1 -0.000168438 -0.000547948 0.000838550 15 1 0.000087103 -0.000151656 -0.000284442 16 1 -0.000143836 0.001013214 0.000325043 17 1 -0.000401187 0.000578232 -0.000086953 18 1 -0.000520471 -0.000052305 0.000037016 19 1 -0.000348818 -0.000037962 -0.001883264 20 1 -0.000745361 -0.000644833 -0.000305372 21 8 0.003628783 0.000125782 0.000636792 22 8 0.001703918 -0.003757148 0.001384891 23 8 0.001540114 0.003187657 0.000293579 ------------------------------------------------------------------- Cartesian Forces: Max 0.006113047 RMS 0.002330386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006271224 RMS 0.001335820 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 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 --- -0.05864 0.00309 0.00421 0.01069 0.01457 Eigenvalues --- 0.01745 0.01778 0.01955 0.02221 0.02410 Eigenvalues --- 0.02919 0.03371 0.03467 0.03819 0.04025 Eigenvalues --- 0.04108 0.04458 0.05044 0.05258 0.05643 Eigenvalues --- 0.06258 0.06905 0.07093 0.07214 0.07619 Eigenvalues --- 0.08381 0.08762 0.08854 0.09269 0.10310 Eigenvalues --- 0.10757 0.11480 0.11810 0.13961 0.15684 Eigenvalues --- 0.16017 0.18342 0.21309 0.24982 0.25004 Eigenvalues --- 0.26585 0.29778 0.29939 0.31323 0.31372 Eigenvalues --- 0.31482 0.31659 0.32649 0.32723 0.32970 Eigenvalues --- 0.33154 0.33574 0.33809 0.34081 0.34168 Eigenvalues --- 0.34498 0.36520 0.41384 0.42304 0.48059 Eigenvalues --- 0.51986 0.97215 0.988841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D89 D96 1 0.46429 0.42150 0.18646 -0.18303 0.16961 D79 D8 D5 D77 D17 1 -0.16063 -0.14929 -0.14904 -0.14505 -0.13983 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03575 0.10554 -0.00363 -0.05864 2 R2 0.05416 -0.08243 0.00001 0.00309 3 R3 -0.00315 0.00522 0.00012 0.00421 4 R4 0.05294 -0.07713 0.00018 0.01069 5 R5 -0.00320 0.00409 0.00017 0.01457 6 R6 0.03150 -0.01415 -0.00011 0.01745 7 R7 -0.35352 0.46429 -0.00018 0.01778 8 R8 0.00718 0.00012 0.00023 0.01955 9 R9 0.00474 0.00315 -0.00009 0.02221 10 R10 0.01305 0.00095 0.00072 0.02410 11 R11 -0.00267 0.00192 0.00055 0.02919 12 R12 0.02784 -0.01572 -0.00087 0.03371 13 R13 -0.00303 0.00280 -0.00003 0.03467 14 R14 -0.00158 -0.00246 -0.00013 0.03819 15 R15 -0.33271 0.42150 0.00060 0.04025 16 R16 0.00703 -0.00061 -0.00043 0.04108 17 R17 0.07322 -0.13679 0.00056 0.04458 18 R18 0.00578 -0.02257 0.00058 0.05044 19 R19 0.01476 -0.01063 0.00006 0.05258 20 R20 0.00463 -0.03253 0.00013 0.05643 21 R21 0.18104 0.05621 0.00050 0.06258 22 R22 0.01470 -0.01164 0.00006 0.06905 23 R23 -0.00161 -0.02624 -0.00047 0.07093 24 R24 0.00134 -0.01619 -0.00026 0.07214 25 R25 0.00000 -0.02667 0.00115 0.07619 26 R26 0.00140 -0.01656 -0.00027 0.08381 27 A1 -0.01756 0.00974 0.00067 0.08762 28 A2 0.02743 -0.02708 -0.00015 0.08854 29 A3 -0.00603 0.01767 0.00088 0.09269 30 A4 -0.01946 0.01284 0.00039 0.10310 31 A5 0.02827 -0.02852 0.00101 0.10757 32 A6 -0.00472 0.01557 -0.00028 0.11480 33 A7 -0.04111 0.04154 -0.00141 0.11810 34 A8 0.03144 -0.04054 -0.00056 0.13961 35 A9 -0.01806 0.01373 0.00013 0.15684 36 A10 0.09759 -0.08302 -0.00048 0.16017 37 A11 -0.00559 0.00238 0.00026 0.18342 38 A12 0.03933 -0.02585 0.00001 0.21309 39 A13 -0.02758 0.01993 0.00021 0.24982 40 A14 0.01046 0.00449 0.00028 0.25004 41 A15 0.00575 -0.01359 0.00035 0.26585 42 A16 0.00770 0.01348 0.00052 0.29778 43 A17 0.00800 -0.01827 0.00026 0.29939 44 A18 -0.00294 -0.00889 0.00023 0.31323 45 A19 -0.01094 0.01555 0.00070 0.31372 46 A20 0.00277 -0.01737 0.00077 0.31482 47 A21 0.00242 -0.00316 0.00207 0.31659 48 A22 0.00366 -0.00394 0.00042 0.32649 49 A23 -0.00275 -0.00110 -0.00021 0.32723 50 A24 0.00605 0.00944 0.00168 0.32970 51 A25 -0.04283 0.04924 0.00101 0.33154 52 A26 0.04644 -0.03665 -0.00004 0.33574 53 A27 -0.01863 0.00384 0.00155 0.33809 54 A28 0.08211 -0.08116 0.00002 0.34081 55 A29 -0.00468 0.01500 -0.00068 0.34168 56 A30 0.02999 -0.04652 0.00106 0.34498 57 A31 -0.01391 0.00264 -0.00123 0.36520 58 A32 0.03361 -0.05589 0.00003 0.41384 59 A33 0.14660 -0.08040 -0.00226 0.42304 60 A34 -0.01464 0.01103 0.00489 0.48059 61 A35 -0.04995 0.04173 -0.01427 0.51986 62 A36 -0.02782 0.01836 -0.00003 0.97215 63 A37 0.02998 -0.01510 0.00640 0.98884 64 A38 0.00885 -0.03464 0.000001000.00000 65 A39 0.13234 -0.08399 0.000001000.00000 66 A40 -0.00856 0.01726 0.000001000.00000 67 A41 0.00900 -0.00386 0.000001000.00000 68 A42 -0.06280 0.03710 0.000001000.00000 69 A43 0.02210 -0.01163 0.000001000.00000 70 A44 -0.01888 0.01402 0.000001000.00000 71 A45 0.12191 -0.09009 0.000001000.00000 72 A46 0.00539 -0.00224 0.000001000.00000 73 A47 0.00244 0.00172 0.000001000.00000 74 A48 -0.00787 -0.00043 0.000001000.00000 75 A49 0.00820 -0.00293 0.000001000.00000 76 A50 0.00137 0.00682 0.000001000.00000 77 A51 -0.00947 -0.00192 0.000001000.00000 78 A52 -0.11514 0.07515 0.000001000.00000 79 A53 0.00976 -0.02134 0.000001000.00000 80 D1 -0.01220 0.02422 0.000001000.00000 81 D2 0.01515 0.02509 0.000001000.00000 82 D3 -0.03818 0.02014 0.000001000.00000 83 D4 -0.01083 0.02101 0.000001000.00000 84 D5 0.14431 -0.14904 0.000001000.00000 85 D6 0.02936 -0.04228 0.000001000.00000 86 D7 -0.03073 0.03367 0.000001000.00000 87 D8 0.17354 -0.14929 0.000001000.00000 88 D9 0.05859 -0.04253 0.000001000.00000 89 D10 -0.00150 0.03341 0.000001000.00000 90 D11 -0.15129 0.12585 0.000001000.00000 91 D12 -0.02564 0.01182 0.000001000.00000 92 D13 0.03680 -0.04101 0.000001000.00000 93 D14 -0.18192 0.12932 0.000001000.00000 94 D15 -0.05627 0.01528 0.000001000.00000 95 D16 0.00617 -0.03755 0.000001000.00000 96 D17 0.16978 -0.13983 0.000001000.00000 97 D18 0.16785 -0.10426 0.000001000.00000 98 D19 0.17294 -0.11989 0.000001000.00000 99 D20 0.08404 -0.05226 0.000001000.00000 100 D21 0.08212 -0.01669 0.000001000.00000 101 D22 0.08721 -0.03232 0.000001000.00000 102 D23 -0.01201 0.02141 0.000001000.00000 103 D24 -0.01394 0.05698 0.000001000.00000 104 D25 -0.00885 0.04135 0.000001000.00000 105 D26 -0.00867 -0.02210 0.000001000.00000 106 D27 -0.01216 -0.02193 0.000001000.00000 107 D28 -0.01710 -0.01884 0.000001000.00000 108 D29 -0.02994 -0.00025 0.000001000.00000 109 D30 -0.03344 -0.00008 0.000001000.00000 110 D31 -0.03837 0.00301 0.000001000.00000 111 D32 -0.00134 -0.02507 0.000001000.00000 112 D33 -0.00484 -0.02490 0.000001000.00000 113 D34 -0.00977 -0.02180 0.000001000.00000 114 D35 -0.03763 0.01802 0.000001000.00000 115 D36 -0.03703 0.02506 0.000001000.00000 116 D37 -0.04729 0.02543 0.000001000.00000 117 D38 -0.03710 -0.01279 0.000001000.00000 118 D39 -0.03651 -0.00575 0.000001000.00000 119 D40 -0.04677 -0.00538 0.000001000.00000 120 D41 -0.04263 0.00093 0.000001000.00000 121 D42 -0.04204 0.00797 0.000001000.00000 122 D43 -0.05229 0.00833 0.000001000.00000 123 D44 0.04819 -0.07520 0.000001000.00000 124 D45 0.02581 -0.03693 0.000001000.00000 125 D46 0.03775 -0.05663 0.000001000.00000 126 D47 -0.11197 0.11812 0.000001000.00000 127 D48 -0.01956 0.03970 0.000001000.00000 128 D49 0.05826 -0.05345 0.000001000.00000 129 D50 -0.11282 0.10329 0.000001000.00000 130 D51 -0.02041 0.02487 0.000001000.00000 131 D52 0.05741 -0.06828 0.000001000.00000 132 D53 -0.10503 0.11173 0.000001000.00000 133 D54 -0.01263 0.03331 0.000001000.00000 134 D55 0.06519 -0.05984 0.000001000.00000 135 D56 -0.00330 -0.01273 0.000001000.00000 136 D57 -0.01012 -0.02187 0.000001000.00000 137 D58 -0.00486 -0.02603 0.000001000.00000 138 D59 0.01514 -0.04039 0.000001000.00000 139 D60 0.00832 -0.04952 0.000001000.00000 140 D61 0.01358 -0.05368 0.000001000.00000 141 D62 -0.00917 -0.02245 0.000001000.00000 142 D63 -0.01600 -0.03159 0.000001000.00000 143 D64 -0.01073 -0.03575 0.000001000.00000 144 D65 0.00580 0.02350 0.000001000.00000 145 D66 0.02454 -0.01449 0.000001000.00000 146 D67 -0.16394 0.12937 0.000001000.00000 147 D68 -0.02037 0.08059 0.000001000.00000 148 D69 -0.00162 0.04260 0.000001000.00000 149 D70 -0.02710 0.05581 0.000001000.00000 150 D71 -0.19010 0.18646 0.000001000.00000 151 D72 0.16432 -0.06041 0.000001000.00000 152 D73 0.18307 -0.09841 0.000001000.00000 153 D74 0.15759 -0.08519 0.000001000.00000 154 D75 -0.00541 0.04546 0.000001000.00000 155 D76 0.00352 -0.08917 0.000001000.00000 156 D77 0.00077 -0.14505 0.000001000.00000 157 D78 -0.00283 -0.10475 0.000001000.00000 158 D79 -0.00559 -0.16063 0.000001000.00000 159 D80 -0.18380 0.03567 0.000001000.00000 160 D81 -0.18656 -0.02021 0.000001000.00000 161 D82 0.03909 0.00755 0.000001000.00000 162 D83 0.03568 -0.06592 0.000001000.00000 163 D84 0.00551 0.03256 0.000001000.00000 164 D85 0.00211 -0.04091 0.000001000.00000 165 D86 0.02918 0.01271 0.000001000.00000 166 D87 0.02577 -0.06076 0.000001000.00000 167 D88 0.19668 -0.10956 0.000001000.00000 168 D89 0.19328 -0.18303 0.000001000.00000 169 D90 -0.00311 0.00715 0.000001000.00000 170 D91 0.01304 -0.01610 0.000001000.00000 171 D92 0.08399 -0.07144 0.000001000.00000 172 D93 -0.00704 -0.09866 0.000001000.00000 173 D94 -0.00444 -0.04084 0.000001000.00000 174 D95 0.00619 0.12518 0.000001000.00000 175 D96 0.00859 0.16961 0.000001000.00000 RFO step: Lambda0=2.233589881D-04 Lambda=-7.07093182D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00588160 RMS(Int)= 0.00004812 Iteration 2 RMS(Cart)= 0.00003889 RMS(Int)= 0.00002355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64386 -0.00627 0.00000 -0.00600 -0.00601 2.63785 R2 2.65250 -0.00601 0.00000 -0.01587 -0.01588 2.63662 R3 2.07959 -0.00128 0.00000 -0.00225 -0.00225 2.07733 R4 2.64859 -0.00524 0.00000 -0.01604 -0.01604 2.63255 R5 2.07990 -0.00127 0.00000 -0.00243 -0.00243 2.07746 R6 2.81998 -0.00279 0.00000 -0.00571 -0.00573 2.81425 R7 4.09885 -0.00185 0.00000 0.03024 0.03026 4.12911 R8 2.08440 -0.00088 0.00000 -0.00195 -0.00195 2.08245 R9 2.88137 -0.00300 0.00000 -0.00540 -0.00541 2.87595 R10 2.12575 -0.00018 0.00000 -0.00166 -0.00167 2.12407 R11 2.12809 -0.00031 0.00000 0.00013 0.00013 2.12822 R12 2.82133 -0.00295 0.00000 -0.00621 -0.00621 2.81512 R13 2.12773 -0.00029 0.00000 0.00006 0.00006 2.12779 R14 2.12535 -0.00042 0.00000 -0.00091 -0.00091 2.12444 R15 4.05546 -0.00234 0.00000 0.02882 0.02882 4.08428 R16 2.08548 -0.00105 0.00000 -0.00226 -0.00226 2.08322 R17 2.66389 0.00384 0.00000 0.00022 0.00025 2.66414 R18 2.80628 0.00429 0.00000 0.00812 0.00814 2.81442 R19 2.06310 0.00103 0.00000 0.00167 0.00167 2.06477 R20 2.80124 0.00460 0.00000 0.00835 0.00833 2.80958 R21 5.43542 -0.00028 0.00000 0.02249 0.02250 5.45792 R22 2.06347 0.00072 0.00000 0.00077 0.00077 2.06424 R23 2.65948 0.00424 0.00000 0.00594 0.00593 2.66541 R24 2.30482 0.00348 0.00000 0.00193 0.00193 2.30675 R25 2.65700 0.00452 0.00000 0.00645 0.00645 2.66345 R26 2.30421 0.00395 0.00000 0.00231 0.00231 2.30652 A1 2.05888 0.00101 0.00000 0.00290 0.00289 2.06177 A2 2.10587 -0.00050 0.00000 -0.00404 -0.00404 2.10184 A3 2.10686 -0.00048 0.00000 0.00043 0.00043 2.10730 A4 2.05999 0.00100 0.00000 0.00215 0.00215 2.06214 A5 2.10464 -0.00049 0.00000 -0.00309 -0.00309 2.10155 A6 2.10658 -0.00046 0.00000 0.00057 0.00057 2.10715 A7 2.09190 -0.00083 0.00000 0.00059 0.00058 2.09249 A8 1.60962 0.00038 0.00000 -0.00026 -0.00025 1.60937 A9 2.10389 0.00051 0.00000 0.00103 0.00101 2.10490 A10 1.73484 0.00117 0.00000 0.00034 0.00033 1.73517 A11 2.02136 0.00004 0.00000 0.00094 0.00093 2.02230 A12 1.71058 -0.00084 0.00000 -0.00677 -0.00676 1.70382 A13 1.98113 -0.00067 0.00000 0.00055 0.00054 1.98167 A14 1.91723 0.00036 0.00000 0.00545 0.00544 1.92267 A15 1.87442 0.00039 0.00000 -0.00088 -0.00087 1.87355 A16 1.92290 0.00048 0.00000 -0.00070 -0.00070 1.92219 A17 1.90512 -0.00026 0.00000 -0.00219 -0.00219 1.90293 A18 1.85836 -0.00029 0.00000 -0.00252 -0.00253 1.85583 A19 1.98126 0.00007 0.00000 -0.00016 -0.00018 1.98108 A20 1.91058 -0.00063 0.00000 -0.00627 -0.00626 1.90431 A21 1.91508 0.00053 0.00000 0.00509 0.00509 1.92017 A22 1.87523 -0.00008 0.00000 -0.00195 -0.00197 1.87327 A23 1.92455 -0.00010 0.00000 0.00159 0.00158 1.92613 A24 1.85227 0.00021 0.00000 0.00154 0.00155 1.85381 A25 2.08508 -0.00085 0.00000 0.00218 0.00216 2.08724 A26 1.62423 0.00049 0.00000 -0.00267 -0.00267 1.62156 A27 2.09945 0.00051 0.00000 0.00196 0.00191 2.10136 A28 1.75503 0.00076 0.00000 -0.00444 -0.00445 1.75058 A29 2.02098 0.00012 0.00000 0.00219 0.00213 2.02311 A30 1.70459 -0.00071 0.00000 -0.00815 -0.00813 1.69646 A31 1.86868 -0.00083 0.00000 0.00186 0.00186 1.87054 A32 1.73412 0.00073 0.00000 0.00179 0.00177 1.73589 A33 1.58753 0.00032 0.00000 -0.00908 -0.00907 1.57846 A34 1.86443 0.00043 0.00000 0.00097 0.00100 1.86543 A35 2.19447 -0.00021 0.00000 0.00397 0.00394 2.19842 A36 2.10099 -0.00034 0.00000 -0.00175 -0.00177 2.09922 A37 1.88792 -0.00160 0.00000 -0.00887 -0.00886 1.87906 A38 1.73419 0.00047 0.00000 -0.00455 -0.00455 1.72964 A39 1.54663 0.00109 0.00000 -0.00048 -0.00049 1.54614 A40 1.86775 0.00041 0.00000 0.00212 0.00208 1.86983 A41 1.73126 -0.00073 0.00000 -0.00732 -0.00733 1.72393 A42 2.20030 -0.00032 0.00000 0.00219 0.00214 2.20244 A43 0.98417 0.00074 0.00000 -0.00008 -0.00008 0.98409 A44 2.10466 -0.00011 0.00000 0.00248 0.00245 2.10712 A45 2.21637 0.00062 0.00000 -0.00160 -0.00162 2.21476 A46 1.90508 -0.00096 0.00000 -0.00292 -0.00292 1.90216 A47 2.35460 0.00015 0.00000 0.00069 0.00067 2.35528 A48 2.02339 0.00082 0.00000 0.00236 0.00234 2.02573 A49 1.90565 -0.00091 0.00000 -0.00226 -0.00235 1.90330 A50 2.35193 0.00013 0.00000 0.00099 0.00082 2.35275 A51 2.02478 0.00083 0.00000 0.00246 0.00229 2.02707 A52 1.32895 -0.00030 0.00000 0.00111 0.00111 1.33006 A53 1.88162 0.00103 0.00000 0.00203 0.00207 1.88368 D1 -0.00241 -0.00003 0.00000 0.00350 0.00350 0.00108 D2 2.97466 0.00023 0.00000 0.00104 0.00105 2.97570 D3 -2.98233 -0.00021 0.00000 0.00834 0.00834 -2.97399 D4 -0.00526 0.00004 0.00000 0.00589 0.00589 0.00063 D5 0.61035 0.00023 0.00000 -0.01019 -0.01020 0.60015 D6 -1.20377 -0.00078 0.00000 -0.00385 -0.00384 -1.20761 D7 -2.96160 -0.00033 0.00000 0.00698 0.00698 -2.95462 D8 -2.69301 0.00041 0.00000 -0.01547 -0.01548 -2.70850 D9 1.77605 -0.00060 0.00000 -0.00913 -0.00913 1.76692 D10 0.01822 -0.00015 0.00000 0.00170 0.00170 0.01991 D11 -0.59838 -0.00045 0.00000 0.00436 0.00436 -0.59401 D12 1.18475 0.00100 0.00000 0.00470 0.00470 1.18945 D13 2.94145 0.00033 0.00000 -0.00322 -0.00322 2.93822 D14 2.70793 -0.00070 0.00000 0.00718 0.00718 2.71511 D15 -1.79213 0.00075 0.00000 0.00752 0.00752 -1.78461 D16 -0.03543 0.00008 0.00000 -0.00041 -0.00040 -0.03584 D17 0.56462 0.00004 0.00000 -0.00551 -0.00551 0.55912 D18 2.72605 0.00045 0.00000 -0.00185 -0.00184 2.72421 D19 -1.54286 0.00051 0.00000 -0.00249 -0.00249 -1.54535 D20 -1.14703 -0.00091 0.00000 -0.00556 -0.00556 -1.15258 D21 1.01440 -0.00050 0.00000 -0.00190 -0.00189 1.01251 D22 3.02868 -0.00044 0.00000 -0.00254 -0.00254 3.02614 D23 -2.95706 -0.00058 0.00000 0.00175 0.00176 -2.95530 D24 -0.79563 -0.00017 0.00000 0.00541 0.00542 -0.79021 D25 1.21864 -0.00011 0.00000 0.00477 0.00477 1.22342 D26 -1.03963 0.00095 0.00000 -0.00229 -0.00227 -1.04191 D27 -2.98538 0.00079 0.00000 0.00000 -0.00001 -2.98539 D28 1.18961 0.00068 0.00000 -0.00211 -0.00211 1.18750 D29 1.06801 0.00035 0.00000 -0.00169 -0.00168 1.06632 D30 -0.87774 0.00019 0.00000 0.00060 0.00058 -0.87716 D31 -2.98593 0.00008 0.00000 -0.00151 -0.00152 -2.98745 D32 3.12701 0.00046 0.00000 -0.00240 -0.00239 3.12462 D33 1.18126 0.00030 0.00000 -0.00011 -0.00013 1.18113 D34 -0.92693 0.00019 0.00000 -0.00222 -0.00222 -0.92916 D35 0.01811 -0.00024 0.00000 -0.00181 -0.00181 0.01630 D36 -2.07694 0.00027 0.00000 0.00522 0.00520 -2.07174 D37 2.18015 0.00009 0.00000 0.00405 0.00405 2.18420 D38 -2.14023 -0.00058 0.00000 -0.00883 -0.00882 -2.14905 D39 2.04790 -0.00007 0.00000 -0.00181 -0.00181 2.04609 D40 0.02181 -0.00025 0.00000 -0.00297 -0.00296 0.01885 D41 2.10821 -0.00036 0.00000 -0.00410 -0.00410 2.10411 D42 0.01316 0.00016 0.00000 0.00292 0.00292 0.01607 D43 -2.01294 -0.00003 0.00000 0.00176 0.00176 -2.01117 D44 -0.70850 0.00071 0.00000 -0.00148 -0.00147 -0.70997 D45 1.48652 0.00044 0.00000 0.00262 0.00262 1.48913 D46 -2.73294 0.00023 0.00000 -0.00182 -0.00181 -2.73475 D47 -0.59338 0.00026 0.00000 0.00992 0.00992 -0.58346 D48 1.14589 0.00106 0.00000 0.00470 0.00468 1.15057 D49 2.95984 0.00069 0.00000 -0.00644 -0.00646 2.95339 D50 1.52160 -0.00055 0.00000 0.00057 0.00057 1.52218 D51 -3.02230 0.00025 0.00000 -0.00466 -0.00467 -3.02697 D52 -1.20835 -0.00012 0.00000 -0.01580 -0.01581 -1.22416 D53 -2.75027 -0.00040 0.00000 0.00213 0.00214 -2.74813 D54 -1.01099 0.00039 0.00000 -0.00309 -0.00310 -1.01409 D55 0.80296 0.00002 0.00000 -0.01423 -0.01424 0.78872 D56 1.03700 -0.00097 0.00000 -0.00489 -0.00491 1.03209 D57 2.97333 -0.00046 0.00000 -0.00259 -0.00258 2.97075 D58 -1.19765 -0.00065 0.00000 -0.00600 -0.00600 -1.20365 D59 -1.07022 -0.00035 0.00000 -0.00571 -0.00573 -1.07594 D60 0.86611 0.00017 0.00000 -0.00341 -0.00340 0.86271 D61 2.97833 -0.00003 0.00000 -0.00682 -0.00682 2.97150 D62 -3.13222 -0.00046 0.00000 -0.00458 -0.00460 -3.13682 D63 -1.19590 0.00005 0.00000 -0.00227 -0.00227 -1.19816 D64 0.91632 -0.00014 0.00000 -0.00568 -0.00569 0.91063 D65 0.00145 0.00015 0.00000 0.00404 0.00402 0.00547 D66 1.85548 0.00020 0.00000 -0.00387 -0.00388 1.85160 D67 -1.77845 0.00016 0.00000 0.01084 0.01084 -1.76761 D68 -1.84329 -0.00051 0.00000 0.00090 0.00088 -1.84241 D69 0.01074 -0.00046 0.00000 -0.00701 -0.00702 0.00372 D70 -0.99330 -0.00104 0.00000 -0.00502 -0.00499 -0.99829 D71 2.66000 -0.00050 0.00000 0.00770 0.00770 2.66770 D72 1.81714 -0.00020 0.00000 -0.00453 -0.00456 1.81258 D73 -2.61201 -0.00015 0.00000 -0.01244 -0.01246 -2.62447 D74 2.66713 -0.00073 0.00000 -0.01045 -0.01043 2.65670 D75 0.03724 -0.00019 0.00000 0.00227 0.00226 0.03951 D76 -1.93787 0.00101 0.00000 0.00740 0.00739 -1.93048 D77 1.25083 -0.00037 0.00000 -0.02622 -0.02623 1.22460 D78 0.00182 0.00052 0.00000 0.01039 0.01039 0.01222 D79 -3.09267 -0.00086 0.00000 -0.02323 -0.02322 -3.11589 D80 2.65800 0.00026 0.00000 0.01745 0.01744 2.67544 D81 -0.43649 -0.00112 0.00000 -0.01617 -0.01617 -0.45266 D82 1.94164 -0.00116 0.00000 -0.00934 -0.00933 1.93231 D83 -1.21732 -0.00067 0.00000 0.00051 0.00052 -1.21680 D84 -0.01999 0.00027 0.00000 0.00149 0.00150 -0.01849 D85 3.10424 0.00076 0.00000 0.01134 0.01135 3.11559 D86 1.54805 -0.00068 0.00000 -0.00902 -0.00902 1.53903 D87 -1.61090 -0.00019 0.00000 0.00083 0.00083 -1.61007 D88 -2.70170 0.00039 0.00000 -0.01215 -0.01216 -2.71385 D89 0.42254 0.00088 0.00000 -0.00230 -0.00231 0.42023 D90 -1.25170 0.00070 0.00000 0.00102 0.00098 -1.25072 D91 -3.07346 -0.00026 0.00000 -0.00625 -0.00626 -3.07972 D92 1.37145 -0.00025 0.00000 -0.01030 -0.01028 1.36117 D93 0.02107 0.00007 0.00000 0.00503 0.00504 0.02611 D94 -3.10685 -0.00032 0.00000 -0.00272 -0.00271 -3.10957 D95 -0.01432 -0.00037 0.00000 -0.00947 -0.00947 -0.02379 D96 3.09006 0.00071 0.00000 0.01708 0.01708 3.10714 Item Value Threshold Converged? Maximum Force 0.006271 0.000450 NO RMS Force 0.001336 0.000300 NO Maximum Displacement 0.027286 0.001800 NO RMS Displacement 0.005885 0.001200 NO Predicted change in Energy=-2.434596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126487 -1.479071 1.310682 2 6 0 0.172834 -0.083951 1.312633 3 6 0 1.414759 0.532615 1.177882 4 6 0 2.626261 -0.102014 1.767233 5 6 0 2.571954 -1.622902 1.777150 6 6 0 1.327023 -2.176963 1.175182 7 6 0 1.582543 -1.557695 -0.879684 8 6 0 1.623308 -0.148503 -0.887774 9 6 0 3.036710 0.247443 -1.124395 10 6 0 2.975945 -2.031979 -1.106794 11 1 0 -0.837821 -2.003976 1.255980 12 1 0 -0.754769 0.503714 1.260066 13 1 0 1.485559 1.614879 0.982776 14 1 0 3.548281 0.248701 1.228459 15 1 0 2.718073 0.269070 2.826576 16 1 0 1.322732 -3.264082 0.992349 17 1 0 2.620405 -1.986544 2.841689 18 1 0 3.477218 -2.043677 1.260157 19 1 0 0.803264 0.518929 -1.162156 20 1 0 0.733984 -2.176770 -1.180579 21 8 0 3.827469 -0.915687 -1.230523 22 8 0 3.505083 -3.126573 -1.214662 23 8 0 3.625835 1.309540 -1.246607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395892 0.000000 3 C 2.392522 1.393086 0.000000 4 C 2.890259 2.495254 1.489237 0.000000 5 C 2.493709 2.887893 2.518825 1.521889 0.000000 6 C 1.395242 2.394107 2.711000 2.518721 1.489698 7 C 2.631347 2.994237 2.937878 3.196017 2.835834 8 C 2.973902 2.636253 2.185028 2.838510 3.189921 9 C 4.168915 3.775012 2.830641 2.941445 3.483267 10 C 3.777473 4.184002 3.772822 3.479522 2.940694 11 H 1.099277 2.170514 3.393304 3.984810 3.470361 12 H 2.170395 1.099345 2.171276 3.472101 3.982079 13 H 3.395162 2.172112 1.101986 2.205515 3.506352 14 H 3.834140 3.392843 2.152924 1.124010 2.181095 15 H 3.474226 2.982430 2.118083 1.126206 2.168457 16 H 2.172234 3.396775 3.802342 3.506894 2.206794 17 H 2.970039 3.456657 3.250846 2.169318 1.125978 18 H 3.398342 3.842165 3.301180 2.179749 1.124205 19 H 3.250379 2.624021 2.418654 3.505739 4.044159 20 H 2.657483 3.303163 3.656031 4.071231 3.526055 21 O 4.524642 4.529435 3.703939 3.330391 3.335051 22 O 4.528414 5.171910 4.845965 4.337278 3.476017 23 O 5.153786 4.518267 3.372034 3.474890 4.342002 6 7 8 9 10 6 C 0.000000 7 C 2.161310 0.000000 8 C 2.908302 1.409804 0.000000 9 C 3.753509 2.330881 1.486764 0.000000 10 C 2.819109 1.489326 2.329179 2.280300 0.000000 11 H 2.173248 3.258588 3.754414 5.074157 4.486457 12 H 3.395157 3.780339 3.270146 4.486273 5.094113 13 H 3.800028 3.680134 2.574383 2.952308 4.459498 14 H 3.289479 3.401685 2.888206 2.407826 3.313982 15 H 3.262698 4.285191 3.894775 3.963858 4.564288 16 H 1.102395 2.546324 3.651306 4.443999 2.942378 17 H 2.118098 3.887118 4.275686 4.570977 3.964718 18 H 2.155997 2.899119 3.412077 3.336070 2.419477 19 H 3.606287 2.235941 1.092348 2.250203 3.351229 20 H 2.429261 1.092631 2.233942 3.344026 2.247843 21 O 3.691945 2.361134 2.358892 1.410473 1.409436 22 O 3.370023 2.503946 3.537913 3.407565 1.220556 23 O 4.827556 3.539874 2.502951 1.220678 3.407001 11 12 13 14 15 11 H 0.000000 12 H 2.509069 0.000000 13 H 4.309158 2.516077 0.000000 14 H 4.930842 4.310715 2.486287 0.000000 15 H 4.503098 3.817019 2.594203 1.801011 0.000000 16 H 2.515027 4.310913 4.881686 4.165148 4.218356 17 H 3.804485 4.482712 4.208761 2.908571 2.257778 18 H 4.315224 4.939525 4.174766 2.293698 2.894610 19 H 3.860776 2.880079 2.503471 3.650093 4.431580 20 H 2.904695 3.918945 4.429624 4.427939 5.096669 21 O 5.397407 5.405056 4.097194 2.735020 4.369721 22 O 5.121046 6.119608 5.602551 4.166915 5.336795 23 O 6.096438 5.111013 3.105506 2.693946 4.300864 16 17 18 19 20 16 H 0.000000 17 H 2.595403 0.000000 18 H 2.490566 1.799622 0.000000 19 H 4.384394 5.060649 4.425447 0.000000 20 H 2.500098 4.446730 3.674267 2.696652 0.000000 21 O 4.090210 4.380257 2.756541 3.347927 3.341028 22 O 3.106840 4.305381 2.701512 4.537870 2.929552 23 O 5.588848 5.346889 4.189274 2.932423 4.530068 21 22 23 21 O 0.000000 22 O 2.234323 0.000000 23 O 2.234402 4.437871 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.296021 0.708281 -0.669158 2 6 0 2.311680 -0.687484 -0.658859 3 6 0 1.385541 -1.349279 0.144250 4 6 0 0.967475 -0.751106 1.442416 5 6 0 0.961776 0.770762 1.436660 6 6 0 1.354368 1.361484 0.126653 7 6 0 -0.299388 0.709265 -1.102560 8 6 0 -0.286782 -0.700482 -1.103446 9 6 0 -1.411618 -1.149102 -0.240919 10 6 0 -1.432246 1.131089 -0.232623 11 1 0 2.897336 1.266387 -1.400833 12 1 0 2.926079 -1.242447 -1.382108 13 1 0 1.230402 -2.435606 0.043266 14 1 0 -0.043808 -1.140667 1.740659 15 1 0 1.690089 -1.112651 2.226924 16 1 0 1.188112 2.445831 0.017909 17 1 0 1.693628 1.145028 2.206169 18 1 0 -0.047543 1.153004 1.751308 19 1 0 0.094912 -1.341598 -1.901259 20 1 0 0.040117 1.354454 -1.916385 21 8 0 -2.067311 -0.016099 0.284252 22 8 0 -1.908301 2.204866 0.099240 23 8 0 -1.868173 -2.232805 0.086492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191694 0.8819559 0.6763347 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6379202474 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001748 -0.000893 0.002479 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.503625034211E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9989 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 0.000784225 -0.002142848 0.000288578 2 6 0.000143048 0.001501458 0.000186811 3 6 0.000145287 -0.000188230 0.000310740 4 6 -0.000154736 0.000142615 0.000174959 5 6 0.000375355 -0.000072110 -0.000307002 6 6 -0.001362739 -0.000362573 0.000615433 7 6 0.000858849 0.001538766 -0.000397455 8 6 -0.000410216 -0.000045772 -0.000272193 9 6 0.000254937 -0.000250591 -0.000308701 10 6 -0.000018991 0.000122865 -0.000852306 11 1 -0.000126159 -0.000065427 -0.000081062 12 1 -0.000189294 0.000051505 -0.000135928 13 1 -0.000086587 0.000097330 0.000032746 14 1 0.000150036 -0.000119588 0.000162940 15 1 0.000047586 0.000197948 -0.000032763 16 1 0.000082280 0.000003527 0.000196747 17 1 -0.000105322 -0.000128096 0.000128734 18 1 -0.000208152 0.000049236 -0.000130372 19 1 0.000237205 -0.000184230 -0.000755813 20 1 -0.000192562 -0.000086785 0.000611338 21 8 -0.000079010 0.000011481 -0.000144773 22 8 -0.000022806 0.000195833 0.000451748 23 8 -0.000122235 -0.000266314 0.000257594 ------------------------------------------------------------------- Cartesian Forces: Max 0.002142848 RMS 0.000493002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001552909 RMS 0.000213557 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 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 --- -0.07022 0.00064 0.00861 0.01293 0.01509 Eigenvalues --- 0.01627 0.01775 0.01948 0.02250 0.02436 Eigenvalues --- 0.02921 0.03247 0.03533 0.03810 0.04000 Eigenvalues --- 0.04106 0.04398 0.05034 0.05201 0.05654 Eigenvalues --- 0.06161 0.06920 0.07030 0.07253 0.07495 Eigenvalues --- 0.08395 0.08611 0.08856 0.09131 0.10323 Eigenvalues --- 0.10806 0.11478 0.11766 0.13997 0.15671 Eigenvalues --- 0.16014 0.18369 0.21282 0.25000 0.25015 Eigenvalues --- 0.26597 0.29765 0.29943 0.31320 0.31377 Eigenvalues --- 0.31479 0.31743 0.32650 0.32723 0.32981 Eigenvalues --- 0.33175 0.33574 0.33818 0.34081 0.34179 Eigenvalues --- 0.34517 0.36564 0.41389 0.42420 0.48214 Eigenvalues --- 0.52974 0.97214 0.990681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 R21 D89 1 0.46974 0.46095 0.17025 0.16099 -0.15267 D8 D5 R17 D67 D96 1 -0.15055 -0.14883 -0.14339 0.13414 0.13121 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03453 0.12248 0.00116 -0.07022 2 R2 0.05578 -0.09905 -0.00023 0.00064 3 R3 -0.00276 0.00631 0.00014 0.00861 4 R4 0.05454 -0.07808 0.00048 0.01293 5 R5 -0.00278 0.00578 -0.00017 0.01509 6 R6 0.03225 -0.01553 0.00027 0.01627 7 R7 -0.35389 0.46974 -0.00005 0.01775 8 R8 0.00734 0.00047 -0.00007 0.01948 9 R9 0.00560 0.00537 -0.00009 0.02250 10 R10 0.01342 -0.00067 0.00010 0.02436 11 R11 -0.00262 0.00388 -0.00025 0.02921 12 R12 0.02840 -0.01838 -0.00036 0.03247 13 R13 -0.00298 0.00621 0.00011 0.03533 14 R14 -0.00141 -0.00485 -0.00025 0.03810 15 R15 -0.33272 0.46095 0.00009 0.04000 16 R16 0.00724 -0.00303 0.00015 0.04106 17 R17 0.07212 -0.14339 0.00023 0.04398 18 R18 0.00433 -0.01751 0.00016 0.05034 19 R19 0.01430 -0.00878 -0.00030 0.05201 20 R20 0.00292 -0.02687 0.00012 0.05654 21 R21 0.18410 0.16099 0.00044 0.06161 22 R22 0.01437 -0.01252 0.00025 0.06920 23 R23 -0.00242 -0.02621 0.00040 0.07030 24 R24 0.00108 -0.01742 0.00010 0.07253 25 R25 -0.00076 -0.02686 0.00042 0.07495 26 R26 0.00108 -0.01721 0.00011 0.08395 27 A1 -0.01766 0.00868 -0.00070 0.08611 28 A2 0.02761 -0.02905 -0.00002 0.08856 29 A3 -0.00605 0.02054 0.00073 0.09131 30 A4 -0.01947 0.01246 0.00004 0.10323 31 A5 0.02831 -0.03237 -0.00019 0.10806 32 A6 -0.00481 0.01891 0.00000 0.11478 33 A7 -0.04036 0.03035 -0.00023 0.11766 34 A8 0.02984 -0.03061 0.00010 0.13997 35 A9 -0.01764 0.01814 0.00000 0.15671 36 A10 0.09837 -0.06151 0.00003 0.16014 37 A11 -0.00506 0.00274 0.00032 0.18369 38 A12 0.03896 -0.04331 0.00018 0.21282 39 A13 -0.02730 0.01800 -0.00002 0.25000 40 A14 0.00986 0.02432 0.00000 0.25015 41 A15 0.00557 -0.02831 -0.00013 0.26597 42 A16 0.00781 0.01105 -0.00010 0.29765 43 A17 0.00814 -0.02052 0.00009 0.29943 44 A18 -0.00264 -0.00797 0.00016 0.31320 45 A19 -0.01059 0.01924 -0.00017 0.31377 46 A20 0.00350 -0.02159 0.00007 0.31479 47 A21 0.00174 0.00586 -0.00065 0.31743 48 A22 0.00371 -0.01065 0.00003 0.32650 49 A23 -0.00281 -0.00102 0.00011 0.32723 50 A24 0.00569 0.00656 0.00009 0.32981 51 A25 -0.04188 0.04578 -0.00015 0.33175 52 A26 0.04556 -0.03803 -0.00009 0.33574 53 A27 -0.01785 0.01092 0.00001 0.33818 54 A28 0.08317 -0.09106 -0.00002 0.34081 55 A29 -0.00369 0.01114 0.00020 0.34179 56 A30 0.02960 -0.04108 -0.00002 0.34517 57 A31 -0.01500 0.02438 0.00049 0.36564 58 A32 0.03190 -0.04521 -0.00003 0.41389 59 A33 0.14791 -0.09219 0.00160 0.42420 60 A34 -0.01485 0.01169 -0.00022 0.48214 61 A35 -0.04927 0.03820 0.00048 0.52974 62 A36 -0.02646 0.01039 -0.00008 0.97214 63 A37 0.03143 -0.03648 -0.00041 0.99068 64 A38 0.00734 -0.04574 0.000001000.00000 65 A39 0.13165 -0.05831 0.000001000.00000 66 A40 -0.00828 0.01714 0.000001000.00000 67 A41 0.01065 -0.03364 0.000001000.00000 68 A42 -0.06110 0.03515 0.000001000.00000 69 A43 0.02064 -0.00696 0.000001000.00000 70 A44 -0.01792 0.01604 0.000001000.00000 71 A45 0.12087 -0.06507 0.000001000.00000 72 A46 0.00550 -0.00119 0.000001000.00000 73 A47 0.00272 0.00169 0.000001000.00000 74 A48 -0.00825 -0.00080 0.000001000.00000 75 A49 0.00853 -0.00186 0.000001000.00000 76 A50 0.00145 0.00437 0.000001000.00000 77 A51 -0.01000 -0.00226 0.000001000.00000 78 A52 -0.11605 0.05329 0.000001000.00000 79 A53 0.00932 -0.02284 0.000001000.00000 80 D1 -0.01283 0.03442 0.000001000.00000 81 D2 0.01365 0.02963 0.000001000.00000 82 D3 -0.03836 0.03122 0.000001000.00000 83 D4 -0.01188 0.02643 0.000001000.00000 84 D5 0.14504 -0.14883 0.000001000.00000 85 D6 0.02886 -0.02869 0.000001000.00000 86 D7 -0.03054 0.04066 0.000001000.00000 87 D8 0.17400 -0.15055 0.000001000.00000 88 D9 0.05782 -0.03041 0.000001000.00000 89 D10 -0.00158 0.03894 0.000001000.00000 90 D11 -0.15113 0.10516 0.000001000.00000 91 D12 -0.02535 0.02021 0.000001000.00000 92 D13 0.03584 -0.04647 0.000001000.00000 93 D14 -0.18099 0.11508 0.000001000.00000 94 D15 -0.05521 0.03013 0.000001000.00000 95 D16 0.00598 -0.03654 0.000001000.00000 96 D17 0.17007 -0.12001 0.000001000.00000 97 D18 0.16785 -0.07337 0.000001000.00000 98 D19 0.17294 -0.08588 0.000001000.00000 99 D20 0.08549 -0.05429 0.000001000.00000 100 D21 0.08327 -0.00766 0.000001000.00000 101 D22 0.08836 -0.02016 0.000001000.00000 102 D23 -0.01063 0.02767 0.000001000.00000 103 D24 -0.01285 0.07431 0.000001000.00000 104 D25 -0.00776 0.06180 0.000001000.00000 105 D26 -0.00905 -0.03619 0.000001000.00000 106 D27 -0.01231 -0.02557 0.000001000.00000 107 D28 -0.01725 -0.02875 0.000001000.00000 108 D29 -0.02978 -0.02057 0.000001000.00000 109 D30 -0.03304 -0.00995 0.000001000.00000 110 D31 -0.03798 -0.01313 0.000001000.00000 111 D32 -0.00141 -0.04365 0.000001000.00000 112 D33 -0.00468 -0.03303 0.000001000.00000 113 D34 -0.00961 -0.03621 0.000001000.00000 114 D35 -0.03801 0.00738 0.000001000.00000 115 D36 -0.03831 0.02352 0.000001000.00000 116 D37 -0.04816 0.02474 0.000001000.00000 117 D38 -0.03690 -0.04645 0.000001000.00000 118 D39 -0.03721 -0.03031 0.000001000.00000 119 D40 -0.04706 -0.02909 0.000001000.00000 120 D41 -0.04286 -0.03119 0.000001000.00000 121 D42 -0.04317 -0.01506 0.000001000.00000 122 D43 -0.05302 -0.01383 0.000001000.00000 123 D44 0.04749 -0.06584 0.000001000.00000 124 D45 0.02511 -0.01724 0.000001000.00000 125 D46 0.03739 -0.04036 0.000001000.00000 126 D47 -0.11214 0.11693 0.000001000.00000 127 D48 -0.01951 0.02952 0.000001000.00000 128 D49 0.05858 -0.06381 0.000001000.00000 129 D50 -0.11176 0.09442 0.000001000.00000 130 D51 -0.01913 0.00702 0.000001000.00000 131 D52 0.05896 -0.08632 0.000001000.00000 132 D53 -0.10439 0.09573 0.000001000.00000 133 D54 -0.01177 0.00832 0.000001000.00000 134 D55 0.06632 -0.08502 0.000001000.00000 135 D56 -0.00225 -0.02960 0.000001000.00000 136 D57 -0.01026 -0.02750 0.000001000.00000 137 D58 -0.00440 -0.04011 0.000001000.00000 138 D59 0.01595 -0.05232 0.000001000.00000 139 D60 0.00794 -0.05021 0.000001000.00000 140 D61 0.01380 -0.06282 0.000001000.00000 141 D62 -0.00827 -0.03085 0.000001000.00000 142 D63 -0.01627 -0.02875 0.000001000.00000 143 D64 -0.01041 -0.04136 0.000001000.00000 144 D65 0.00550 0.04383 0.000001000.00000 145 D66 0.02321 -0.01552 0.000001000.00000 146 D67 -0.16569 0.13414 0.000001000.00000 147 D68 -0.01818 0.07994 0.000001000.00000 148 D69 -0.00047 0.02060 0.000001000.00000 149 D70 -0.02504 0.03711 0.000001000.00000 150 D71 -0.18938 0.17025 0.000001000.00000 151 D72 0.16564 -0.03996 0.000001000.00000 152 D73 0.18335 -0.09931 0.000001000.00000 153 D74 0.15879 -0.08280 0.000001000.00000 154 D75 -0.00555 0.05034 0.000001000.00000 155 D76 0.00386 -0.09388 0.000001000.00000 156 D77 0.00609 -0.11907 0.000001000.00000 157 D78 -0.00438 -0.08159 0.000001000.00000 158 D79 -0.00215 -0.10678 0.000001000.00000 159 D80 -0.18397 0.03991 0.000001000.00000 160 D81 -0.18174 0.01472 0.000001000.00000 161 D82 0.03979 -0.00602 0.000001000.00000 162 D83 0.03492 -0.05931 0.000001000.00000 163 D84 0.00516 0.04668 0.000001000.00000 164 D85 0.00029 -0.00660 0.000001000.00000 165 D86 0.03047 -0.00877 0.000001000.00000 166 D87 0.02560 -0.06206 0.000001000.00000 167 D88 0.19606 -0.09938 0.000001000.00000 168 D89 0.19118 -0.15267 0.000001000.00000 169 D90 -0.00316 0.00170 0.000001000.00000 170 D91 0.01400 -0.04076 0.000001000.00000 171 D92 0.08389 -0.08941 0.000001000.00000 172 D93 -0.00765 -0.09839 0.000001000.00000 173 D94 -0.00386 -0.05641 0.000001000.00000 174 D95 0.00738 0.11125 0.000001000.00000 175 D96 0.00569 0.13121 0.000001000.00000 RFO step: Lambda0=1.913682536D-05 Lambda=-1.39703154D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02027658 RMS(Int)= 0.00028528 Iteration 2 RMS(Cart)= 0.00029126 RMS(Int)= 0.00011802 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63785 0.00155 0.00000 0.00315 0.00305 2.64090 R2 2.63662 -0.00092 0.00000 -0.01083 -0.01088 2.62574 R3 2.07733 0.00015 0.00000 -0.00029 -0.00029 2.07704 R4 2.63255 0.00009 0.00000 -0.00546 -0.00550 2.62705 R5 2.07746 0.00019 0.00000 0.00017 0.00017 2.07763 R6 2.81425 -0.00002 0.00000 -0.00312 -0.00303 2.81122 R7 4.12911 0.00065 0.00000 0.01466 0.01484 4.14395 R8 2.08245 0.00008 0.00000 -0.00027 -0.00027 2.08218 R9 2.87595 0.00031 0.00000 -0.00026 -0.00007 2.87588 R10 2.12407 0.00006 0.00000 0.00015 0.00031 2.12439 R11 2.12822 0.00004 0.00000 -0.00093 -0.00093 2.12730 R12 2.81512 0.00003 0.00000 -0.00297 -0.00284 2.81228 R13 2.12779 0.00016 0.00000 0.00110 0.00110 2.12889 R14 2.12444 -0.00013 0.00000 -0.00112 -0.00112 2.12332 R15 4.08428 0.00080 0.00000 0.02321 0.02320 4.10749 R16 2.08322 -0.00004 0.00000 -0.00131 -0.00131 2.08191 R17 2.66414 -0.00056 0.00000 -0.00235 -0.00236 2.66179 R18 2.81442 0.00001 0.00000 0.00199 0.00201 2.81642 R19 2.06477 0.00003 0.00000 0.00097 0.00097 2.06574 R20 2.80958 0.00006 0.00000 0.00462 0.00465 2.81423 R21 5.45792 0.00017 0.00000 -0.10697 -0.10725 5.35067 R22 2.06424 -0.00010 0.00000 0.00007 0.00007 2.06431 R23 2.66541 -0.00032 0.00000 0.00149 0.00143 2.66683 R24 2.30675 -0.00032 0.00000 0.00059 0.00059 2.30733 R25 2.66345 -0.00029 0.00000 0.00175 0.00168 2.66513 R26 2.30652 -0.00023 0.00000 0.00087 0.00087 2.30738 A1 2.06177 -0.00009 0.00000 -0.00121 -0.00126 2.06051 A2 2.10184 0.00003 0.00000 -0.00019 -0.00016 2.10168 A3 2.10730 0.00004 0.00000 0.00070 0.00071 2.10801 A4 2.06214 -0.00013 0.00000 0.00333 0.00329 2.06543 A5 2.10155 0.00002 0.00000 -0.00189 -0.00188 2.09967 A6 2.10715 0.00010 0.00000 -0.00113 -0.00110 2.10605 A7 2.09249 -0.00008 0.00000 0.00495 0.00496 2.09745 A8 1.60937 0.00017 0.00000 0.01333 0.01338 1.62275 A9 2.10490 0.00000 0.00000 -0.00369 -0.00376 2.10114 A10 1.73517 -0.00004 0.00000 -0.01713 -0.01733 1.71784 A11 2.02230 0.00006 0.00000 -0.00052 -0.00046 2.02184 A12 1.70382 -0.00009 0.00000 0.00133 0.00148 1.70531 A13 1.98167 -0.00002 0.00000 -0.00097 -0.00151 1.98017 A14 1.92267 0.00002 0.00000 -0.00049 -0.00039 1.92228 A15 1.87355 0.00000 0.00000 0.00519 0.00543 1.87898 A16 1.92219 -0.00005 0.00000 -0.00367 -0.00334 1.91885 A17 1.90293 0.00011 0.00000 0.00518 0.00523 1.90816 A18 1.85583 -0.00006 0.00000 -0.00522 -0.00540 1.85043 A19 1.98108 0.00016 0.00000 0.00179 0.00156 1.98265 A20 1.90431 0.00010 0.00000 -0.00230 -0.00229 1.90202 A21 1.92017 -0.00008 0.00000 0.00436 0.00447 1.92464 A22 1.87327 -0.00021 0.00000 -0.00778 -0.00770 1.86556 A23 1.92613 -0.00006 0.00000 -0.00186 -0.00182 1.92431 A24 1.85381 0.00009 0.00000 0.00575 0.00571 1.85952 A25 2.08724 0.00013 0.00000 -0.00488 -0.00496 2.08229 A26 1.62156 0.00013 0.00000 -0.00064 -0.00053 1.62102 A27 2.10136 -0.00008 0.00000 0.00514 0.00510 2.10646 A28 1.75058 -0.00041 0.00000 -0.00020 -0.00031 1.75028 A29 2.02311 -0.00005 0.00000 -0.00016 -0.00003 2.02308 A30 1.69646 0.00026 0.00000 0.00075 0.00071 1.69717 A31 1.87054 0.00045 0.00000 0.01366 0.01357 1.88411 A32 1.73589 0.00004 0.00000 0.00570 0.00560 1.74149 A33 1.57846 -0.00045 0.00000 -0.02611 -0.02601 1.55245 A34 1.86543 -0.00007 0.00000 0.00239 0.00228 1.86771 A35 2.19842 0.00007 0.00000 0.00128 0.00142 2.19984 A36 2.09922 0.00001 0.00000 0.00121 0.00113 2.10035 A37 1.87906 -0.00025 0.00000 -0.01572 -0.01576 1.86330 A38 1.72964 0.00006 0.00000 0.02364 0.02361 1.75325 A39 1.54614 0.00027 0.00000 0.00026 0.00036 1.54650 A40 1.86983 -0.00004 0.00000 -0.00156 -0.00151 1.86832 A41 1.72393 -0.00021 0.00000 -0.00879 -0.00892 1.71501 A42 2.20244 0.00002 0.00000 0.00314 0.00319 2.20564 A43 0.98409 0.00008 0.00000 0.00609 0.00627 0.99036 A44 2.10712 -0.00003 0.00000 -0.00484 -0.00495 2.10216 A45 2.21476 0.00021 0.00000 0.00740 0.00741 2.22216 A46 1.90216 0.00016 0.00000 0.00038 0.00034 1.90250 A47 2.35528 -0.00009 0.00000 -0.00110 -0.00123 2.35405 A48 2.02573 -0.00007 0.00000 0.00088 0.00075 2.02648 A49 1.90330 0.00019 0.00000 -0.00100 -0.00095 1.90235 A50 2.35275 -0.00008 0.00000 -0.00010 -0.00012 2.35263 A51 2.02707 -0.00010 0.00000 0.00108 0.00106 2.02812 A52 1.33006 0.00014 0.00000 0.03460 0.03457 1.36463 A53 1.88368 -0.00023 0.00000 -0.00052 -0.00055 1.88314 D1 0.00108 -0.00001 0.00000 0.00282 0.00276 0.00385 D2 2.97570 -0.00007 0.00000 0.00483 0.00481 2.98051 D3 -2.97399 0.00011 0.00000 0.00742 0.00736 -2.96663 D4 0.00063 0.00005 0.00000 0.00943 0.00941 0.01003 D5 0.60015 0.00000 0.00000 0.00588 0.00580 0.60595 D6 -1.20761 0.00037 0.00000 0.00741 0.00740 -1.20021 D7 -2.95462 0.00000 0.00000 0.00612 0.00609 -2.94853 D8 -2.70850 -0.00012 0.00000 0.00117 0.00110 -2.70740 D9 1.76692 0.00025 0.00000 0.00270 0.00270 1.76963 D10 0.01991 -0.00012 0.00000 0.00141 0.00139 0.02131 D11 -0.59401 -0.00002 0.00000 0.01303 0.01313 -0.58088 D12 1.18945 0.00002 0.00000 0.00183 0.00176 1.19121 D13 2.93822 0.00002 0.00000 0.01097 0.01104 2.94926 D14 2.71511 0.00005 0.00000 0.01109 0.01115 2.72626 D15 -1.78461 0.00009 0.00000 -0.00010 -0.00022 -1.78483 D16 -0.03584 0.00009 0.00000 0.00903 0.00906 -0.02678 D17 0.55912 0.00008 0.00000 -0.03983 -0.03983 0.51929 D18 2.72421 0.00001 0.00000 -0.04575 -0.04563 2.67858 D19 -1.54535 -0.00004 0.00000 -0.04931 -0.04923 -1.59457 D20 -1.15258 -0.00008 0.00000 -0.04645 -0.04630 -1.19888 D21 1.01251 -0.00014 0.00000 -0.05237 -0.05210 0.96041 D22 3.02614 -0.00020 0.00000 -0.05593 -0.05570 2.97044 D23 -2.95530 0.00003 0.00000 -0.03863 -0.03861 -2.99392 D24 -0.79021 -0.00004 0.00000 -0.04455 -0.04442 -0.83463 D25 1.22342 -0.00009 0.00000 -0.04811 -0.04801 1.17540 D26 -1.04191 0.00001 0.00000 0.01561 0.01548 -1.02643 D27 -2.98539 0.00010 0.00000 0.01241 0.01251 -2.97288 D28 1.18750 0.00008 0.00000 0.01569 0.01573 1.20323 D29 1.06632 -0.00004 0.00000 0.02110 0.02082 1.08715 D30 -0.87716 0.00005 0.00000 0.01789 0.01785 -0.85931 D31 -2.98745 0.00003 0.00000 0.02118 0.02107 -2.96638 D32 3.12462 -0.00002 0.00000 0.01680 0.01664 3.14126 D33 1.18113 0.00008 0.00000 0.01359 0.01367 1.19480 D34 -0.92916 0.00006 0.00000 0.01687 0.01689 -0.91226 D35 0.01630 -0.00013 0.00000 0.04558 0.04558 0.06188 D36 -2.07174 -0.00003 0.00000 0.05589 0.05592 -2.01582 D37 2.18420 -0.00015 0.00000 0.04783 0.04782 2.23202 D38 -2.14905 -0.00010 0.00000 0.04977 0.04977 -2.09928 D39 2.04609 -0.00001 0.00000 0.06008 0.06011 2.10620 D40 0.01885 -0.00013 0.00000 0.05202 0.05201 0.07086 D41 2.10411 -0.00007 0.00000 0.05514 0.05516 2.15927 D42 0.01607 0.00003 0.00000 0.06545 0.06549 0.08156 D43 -2.01117 -0.00009 0.00000 0.05739 0.05740 -1.95377 D44 -0.70997 -0.00001 0.00000 0.01308 0.01371 -0.69627 D45 1.48913 -0.00006 0.00000 0.00884 0.00910 1.49823 D46 -2.73475 0.00001 0.00000 0.01008 0.01048 -2.72426 D47 -0.58346 -0.00005 0.00000 -0.03273 -0.03269 -0.61615 D48 1.15057 -0.00011 0.00000 -0.03496 -0.03487 1.11570 D49 2.95339 -0.00005 0.00000 -0.03425 -0.03422 2.91916 D50 1.52218 0.00002 0.00000 -0.03988 -0.03989 1.48229 D51 -3.02697 -0.00004 0.00000 -0.04211 -0.04207 -3.06904 D52 -1.22416 0.00003 0.00000 -0.04140 -0.04142 -1.26558 D53 -2.74813 -0.00002 0.00000 -0.03837 -0.03834 -2.78647 D54 -1.01409 -0.00008 0.00000 -0.04060 -0.04053 -1.05462 D55 0.78872 -0.00001 0.00000 -0.03989 -0.03988 0.74884 D56 1.03209 0.00007 0.00000 0.00867 0.00877 1.04086 D57 2.97075 0.00014 0.00000 0.01760 0.01769 2.98843 D58 -1.20365 0.00007 0.00000 0.01426 0.01432 -1.18933 D59 -1.07594 -0.00002 0.00000 0.01388 0.01406 -1.06189 D60 0.86271 0.00005 0.00000 0.02281 0.02297 0.88568 D61 2.97150 -0.00003 0.00000 0.01947 0.01960 2.99111 D62 -3.13682 0.00005 0.00000 0.01389 0.01396 -3.12286 D63 -1.19816 0.00012 0.00000 0.02281 0.02287 -1.17529 D64 0.91063 0.00005 0.00000 0.01948 0.01951 0.93014 D65 0.00547 0.00012 0.00000 -0.01161 -0.01159 -0.00612 D66 1.85160 0.00007 0.00000 0.00793 0.00786 1.85946 D67 -1.76761 -0.00005 0.00000 -0.00068 -0.00077 -1.76838 D68 -1.84241 -0.00008 0.00000 -0.02449 -0.02441 -1.86682 D69 0.00372 -0.00013 0.00000 -0.00496 -0.00496 -0.00124 D70 -0.99829 -0.00015 0.00000 -0.00900 -0.00915 -1.00744 D71 2.66770 -0.00024 0.00000 -0.01357 -0.01359 2.65411 D72 1.81258 -0.00008 0.00000 -0.03449 -0.03439 1.77820 D73 -2.62447 -0.00013 0.00000 -0.01496 -0.01494 -2.63941 D74 2.65670 -0.00016 0.00000 -0.01900 -0.01913 2.63758 D75 0.03951 -0.00025 0.00000 -0.02357 -0.02356 0.01594 D76 -1.93048 -0.00038 0.00000 -0.00667 -0.00659 -1.93707 D77 1.22460 -0.00054 0.00000 -0.00481 -0.00475 1.21986 D78 0.01222 0.00010 0.00000 0.01111 0.01110 0.02331 D79 -3.11589 -0.00006 0.00000 0.01298 0.01295 -3.10294 D80 2.67544 0.00013 0.00000 0.02043 0.02047 2.69591 D81 -0.45266 -0.00004 0.00000 0.02229 0.02231 -0.43035 D82 1.93231 -0.00015 0.00000 -0.01094 -0.01096 1.92135 D83 -1.21680 -0.00009 0.00000 0.01717 0.01717 -1.19963 D84 -0.01849 0.00011 0.00000 -0.00274 -0.00272 -0.02121 D85 3.11559 0.00017 0.00000 0.02537 0.02541 3.14100 D86 1.53903 -0.00010 0.00000 -0.01069 -0.01077 1.52826 D87 -1.61007 -0.00004 0.00000 0.01742 0.01735 -1.59272 D88 -2.71385 0.00020 0.00000 0.00274 0.00268 -2.71117 D89 0.42023 0.00026 0.00000 0.03085 0.03081 0.45104 D90 -1.25072 0.00005 0.00000 -0.00836 -0.00840 -1.25913 D91 -3.07972 -0.00004 0.00000 -0.01207 -0.01220 -3.09192 D92 1.36117 0.00006 0.00000 -0.00564 -0.00581 1.35536 D93 0.02611 -0.00005 0.00000 0.00972 0.00969 0.03580 D94 -3.10957 -0.00009 0.00000 -0.01242 -0.01250 -3.12207 D95 -0.02379 -0.00003 0.00000 -0.01281 -0.01276 -0.03656 D96 3.10714 0.00010 0.00000 -0.01429 -0.01423 3.09291 Item Value Threshold Converged? Maximum Force 0.001553 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.092291 0.001800 NO RMS Displacement 0.020285 0.001200 NO Predicted change in Energy=-6.633586D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126607 -1.494850 1.316415 2 6 0 0.167351 -0.097948 1.320868 3 6 0 1.401906 0.526690 1.185637 4 6 0 2.624408 -0.102314 1.753872 5 6 0 2.560816 -1.622309 1.793964 6 6 0 1.325988 -2.183266 1.181393 7 6 0 1.588792 -1.541623 -0.878635 8 6 0 1.636798 -0.133949 -0.892130 9 6 0 3.053580 0.252207 -1.139921 10 6 0 2.976890 -2.027592 -1.120036 11 1 0 -0.835201 -2.023317 1.255460 12 1 0 -0.763986 0.484344 1.272877 13 1 0 1.460523 1.611742 1.003213 14 1 0 3.532489 0.228441 1.179620 15 1 0 2.757144 0.292781 2.799586 16 1 0 1.333181 -3.268340 0.990851 17 1 0 2.576430 -1.961435 2.868156 18 1 0 3.471925 -2.063113 1.306035 19 1 0 0.822808 0.539388 -1.170230 20 1 0 0.731116 -2.158637 -1.159080 21 8 0 3.837234 -0.916888 -1.243197 22 8 0 3.494788 -3.126719 -1.240777 23 8 0 3.651548 1.311216 -1.248304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397504 0.000000 3 C 2.393766 1.390174 0.000000 4 C 2.893015 2.494923 1.487632 0.000000 5 C 2.483883 2.876833 2.516214 1.521853 0.000000 6 C 1.389483 2.389653 2.711023 2.518727 1.488193 7 C 2.637882 2.990402 2.928151 3.173988 2.845018 8 C 3.001733 2.656676 2.192883 2.824482 3.206887 9 C 4.201544 3.808990 2.865587 2.946847 3.516292 10 C 3.787377 4.192261 3.784318 3.477109 2.971325 11 H 1.099121 2.171736 3.392943 3.988429 3.461752 12 H 2.170775 1.099435 2.168062 3.472282 3.970369 13 H 3.395342 2.167080 1.101841 2.203658 3.506426 14 H 3.819486 3.383878 2.151365 1.124177 2.178725 15 H 3.509294 3.007707 2.120428 1.125716 2.171955 16 H 2.169580 3.394032 3.800647 3.503311 2.204880 17 H 2.937216 3.416188 3.225080 2.168008 1.126560 18 H 3.393256 3.844776 3.317613 2.182562 1.123612 19 H 3.287282 2.653562 2.426031 3.493983 4.059563 20 H 2.633271 3.273288 3.627484 4.037116 3.515098 21 O 4.544712 4.551168 3.730144 3.334201 3.369155 22 O 4.532866 5.177578 4.859531 4.344250 3.513575 23 O 5.184303 4.552583 3.405942 3.473635 4.364706 6 7 8 9 10 6 C 0.000000 7 C 2.173589 0.000000 8 C 2.931860 1.408557 0.000000 9 C 3.782142 2.330600 1.489224 0.000000 10 C 2.836598 1.490388 2.331024 2.281175 0.000000 11 H 2.168365 3.265293 3.780560 5.102791 4.491663 12 H 3.390060 3.777448 3.291398 4.522089 5.101962 13 H 3.801570 3.674441 2.582796 2.996530 4.477981 14 H 3.268788 3.338787 2.831451 2.368584 3.269066 15 H 3.285964 4.273101 3.881499 3.950853 4.560247 16 H 1.101700 2.557707 3.669088 4.460293 2.949081 17 H 2.111394 3.897449 4.285133 4.603538 4.008793 18 H 2.152910 2.931028 3.452723 3.393880 2.476316 19 H 3.632652 2.236596 1.092383 2.249386 3.351414 20 H 2.415014 1.093144 2.234029 3.347592 2.249933 21 O 3.713314 2.361925 2.361813 1.411227 1.410327 22 O 3.385366 2.505294 3.539825 3.409102 1.221015 23 O 4.850058 3.539817 2.504911 1.220988 3.408703 11 12 13 14 15 11 H 0.000000 12 H 2.508733 0.000000 13 H 4.306696 2.508423 0.000000 14 H 4.914558 4.305099 2.497536 0.000000 15 H 4.544620 3.842642 2.578341 1.797106 0.000000 16 H 2.514355 4.308165 4.881759 4.135222 4.240374 17 H 3.774102 4.436793 4.182207 2.925877 2.262487 18 H 4.307607 4.943034 4.200239 2.295837 2.879556 19 H 3.898772 2.913712 2.506089 3.600119 4.422885 20 H 2.881261 3.890385 4.407188 4.360659 5.077920 21 O 5.412866 5.428195 4.133895 2.697163 4.355914 22 O 5.118350 6.123348 5.623766 4.137251 5.344309 23 O 6.125264 5.151409 3.155984 2.661088 4.268792 16 17 18 19 20 16 H 0.000000 17 H 2.603448 0.000000 18 H 2.475104 1.803461 0.000000 19 H 4.407895 5.063385 4.463488 0.000000 20 H 2.493215 4.434264 3.687540 2.699605 0.000000 21 O 4.097630 4.425372 2.818841 3.348556 3.346189 22 O 3.110107 4.368592 2.760078 4.537047 2.929460 23 O 5.600087 5.367621 4.235919 2.933187 4.536162 21 22 23 21 O 0.000000 22 O 2.236208 0.000000 23 O 2.235834 4.440709 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.311277 0.697195 -0.665514 2 6 0 2.313890 -0.700306 -0.666122 3 6 0 1.385644 -1.362322 0.129289 4 6 0 0.955836 -0.772408 1.425559 5 6 0 0.998990 0.748735 1.442784 6 6 0 1.381659 1.348690 0.135751 7 6 0 -0.291871 0.703630 -1.092127 8 6 0 -0.307126 -0.704823 -1.099923 9 6 0 -1.446543 -1.133834 -0.242330 10 6 0 -1.423999 1.147198 -0.230274 11 1 0 2.911985 1.255114 -1.397596 12 1 0 2.924882 -1.253583 -1.393674 13 1 0 1.233323 -2.448275 0.021786 14 1 0 -0.076730 -1.129713 1.689971 15 1 0 1.637955 -1.173609 2.226177 16 1 0 1.216307 2.433431 0.037056 17 1 0 1.767509 1.084947 2.194766 18 1 0 0.012519 1.162347 1.786736 19 1 0 0.057331 -1.352222 -1.900764 20 1 0 0.075590 1.347317 -1.895621 21 8 0 -2.078919 0.010828 0.288153 22 8 0 -1.886656 2.230134 0.092333 23 8 0 -1.912826 -2.210497 0.095590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208933 0.8742717 0.6708576 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0804002191 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.001501 -0.001072 0.006295 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.502414325070E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9989 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 -0.002065935 -0.001522598 -0.000900883 2 6 -0.000420899 0.003073285 -0.000001318 3 6 -0.000410886 0.001664743 0.002216372 4 6 0.001411487 -0.000541507 -0.000251681 5 6 0.001347279 -0.000087580 0.000408481 6 6 0.000791125 -0.002467499 0.002843479 7 6 0.001151898 0.002911321 -0.004019711 8 6 0.000264821 -0.003351222 -0.003083732 9 6 0.000481017 -0.000282588 0.003125565 10 6 0.000122736 0.000237166 0.000546032 11 1 -0.000536840 0.000074552 -0.000120034 12 1 -0.000306221 -0.000014963 -0.000245775 13 1 0.000194443 0.000245110 -0.000418888 14 1 0.000450676 0.000155479 0.000509335 15 1 -0.000429332 -0.000204392 0.000304981 16 1 -0.000010652 -0.000438062 -0.000115054 17 1 0.000588748 -0.000221768 0.000006406 18 1 0.000059214 0.000502668 -0.000390278 19 1 0.000050081 -0.000204704 0.000385137 20 1 0.000256368 0.000094760 0.000368732 21 8 -0.001526455 0.000077765 -0.001093463 22 8 -0.000624098 0.001726113 0.000769802 23 8 -0.000838574 -0.001426080 -0.000843507 ------------------------------------------------------------------- Cartesian Forces: Max 0.004019711 RMS 0.001291715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002558225 RMS 0.000583742 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 25 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 --- -0.06848 0.00281 0.00856 0.01249 0.01520 Eigenvalues --- 0.01649 0.01777 0.01954 0.02221 0.02404 Eigenvalues --- 0.02914 0.03214 0.03554 0.03828 0.03976 Eigenvalues --- 0.04130 0.04380 0.04999 0.05189 0.05675 Eigenvalues --- 0.06142 0.06887 0.07029 0.07277 0.07470 Eigenvalues --- 0.08450 0.08592 0.08855 0.09038 0.10362 Eigenvalues --- 0.10755 0.11523 0.11675 0.14045 0.15667 Eigenvalues --- 0.16006 0.18350 0.21303 0.24996 0.25013 Eigenvalues --- 0.26685 0.29739 0.29942 0.31320 0.31377 Eigenvalues --- 0.31479 0.31749 0.32651 0.32724 0.32980 Eigenvalues --- 0.33189 0.33574 0.33813 0.34081 0.34176 Eigenvalues --- 0.34532 0.36605 0.41386 0.42416 0.48288 Eigenvalues --- 0.53399 0.97215 0.991461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 R17 D8 1 0.47332 0.46572 0.16705 -0.14612 -0.14569 D5 D17 D89 D96 D67 1 -0.14556 -0.14453 -0.14107 0.12830 0.12636 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03419 0.12211 0.00342 -0.06848 2 R2 0.05493 -0.10189 0.00086 0.00281 3 R3 -0.00260 0.00581 0.00021 0.00856 4 R4 0.05384 -0.08439 -0.00080 0.01249 5 R5 -0.00267 0.00502 -0.00013 0.01520 6 R6 0.03120 -0.01587 -0.00069 0.01649 7 R7 -0.34693 0.47332 -0.00012 0.01777 8 R8 0.00706 0.00037 0.00026 0.01954 9 R9 0.00528 0.00283 0.00022 0.02221 10 R10 0.01187 0.00044 -0.00041 0.02404 11 R11 -0.00233 0.00339 0.00016 0.02914 12 R12 0.02685 -0.01953 -0.00009 0.03214 13 R13 -0.00299 0.00635 0.00006 0.03554 14 R14 -0.00119 -0.00524 -0.00046 0.03828 15 R15 -0.32609 0.46572 0.00004 0.03976 16 R16 0.00710 -0.00332 0.00009 0.04130 17 R17 0.07093 -0.14612 -0.00018 0.04380 18 R18 0.00342 -0.01616 0.00001 0.04999 19 R19 0.01367 -0.00814 -0.00031 0.05189 20 R20 0.00176 -0.02505 0.00020 0.05675 21 R21 0.21602 0.10355 -0.00014 0.06142 22 R22 0.01386 -0.01214 -0.00036 0.06887 23 R23 -0.00264 -0.02525 -0.00004 0.07029 24 R24 0.00109 -0.01737 0.00024 0.07277 25 R25 -0.00113 -0.02588 -0.00030 0.07470 26 R26 0.00105 -0.01737 -0.00055 0.08450 27 A1 -0.01754 0.00712 0.00019 0.08592 28 A2 0.02705 -0.03046 -0.00050 0.08855 29 A3 -0.00582 0.02380 0.00022 0.09038 30 A4 -0.01905 0.01360 -0.00002 0.10362 31 A5 0.02738 -0.03419 -0.00054 0.10755 32 A6 -0.00478 0.01946 -0.00022 0.11523 33 A7 -0.03952 0.03389 0.00030 0.11675 34 A8 0.02498 -0.02700 -0.00047 0.14045 35 A9 -0.01729 0.01611 0.00018 0.15667 36 A10 0.10209 -0.06915 0.00019 0.16006 37 A11 -0.00409 0.00118 -0.00054 0.18350 38 A12 0.03554 -0.04018 -0.00029 0.21303 39 A13 -0.02463 0.01406 0.00003 0.24996 40 A14 0.00906 0.02591 -0.00007 0.25013 41 A15 0.00398 -0.02466 -0.00014 0.26685 42 A16 0.00749 0.01168 -0.00007 0.29739 43 A17 0.00688 -0.01938 0.00004 0.29942 44 A18 -0.00134 -0.01061 -0.00014 0.31320 45 A19 -0.01121 0.02099 -0.00033 0.31377 46 A20 0.00405 -0.02281 -0.00024 0.31479 47 A21 0.00119 0.00594 -0.00096 0.31749 48 A22 0.00435 -0.01491 -0.00006 0.32651 49 A23 -0.00167 -0.00111 0.00023 0.32724 50 A24 0.00449 0.01024 -0.00020 0.32980 51 A25 -0.04035 0.04223 0.00020 0.33189 52 A26 0.04335 -0.04108 0.00002 0.33574 53 A27 -0.01799 0.01400 0.00008 0.33813 54 A28 0.08436 -0.08329 -0.00002 0.34081 55 A29 -0.00320 0.00983 -0.00039 0.34176 56 A30 0.02622 -0.04131 0.00129 0.34532 57 A31 -0.01880 0.02801 -0.00082 0.36605 58 A32 0.02798 -0.05115 -0.00012 0.41386 59 A33 0.15154 -0.09513 0.00044 0.42416 60 A34 -0.01470 0.01276 -0.00149 0.48288 61 A35 -0.04742 0.03663 0.00534 0.53399 62 A36 -0.02484 0.01232 0.00008 0.97215 63 A37 0.03444 -0.04072 -0.00292 0.99146 64 A38 0.00014 -0.04018 0.000001000.00000 65 A39 0.12958 -0.05318 0.000001000.00000 66 A40 -0.00813 0.01778 0.000001000.00000 67 A41 0.01272 -0.03619 0.000001000.00000 68 A42 -0.06005 0.03316 0.000001000.00000 69 A43 0.01528 -0.00745 0.000001000.00000 70 A44 -0.01771 0.01527 0.000001000.00000 71 A45 0.11755 -0.05695 0.000001000.00000 72 A46 0.00566 -0.00169 0.000001000.00000 73 A47 0.00333 0.00276 0.000001000.00000 74 A48 -0.00886 -0.00030 0.000001000.00000 75 A49 0.00858 -0.00200 0.000001000.00000 76 A50 0.00200 0.00401 0.000001000.00000 77 A51 -0.01060 -0.00187 0.000001000.00000 78 A52 -0.12327 0.07152 0.000001000.00000 79 A53 0.00895 -0.02212 0.000001000.00000 80 D1 -0.01395 0.04088 0.000001000.00000 81 D2 0.00961 0.03509 0.000001000.00000 82 D3 -0.03738 0.03546 0.000001000.00000 83 D4 -0.01382 0.02968 0.000001000.00000 84 D5 0.14183 -0.14556 0.000001000.00000 85 D6 0.02579 -0.03245 0.000001000.00000 86 D7 -0.02867 0.03897 0.000001000.00000 87 D8 0.16870 -0.14569 0.000001000.00000 88 D9 0.05266 -0.03257 0.000001000.00000 89 D10 -0.00180 0.03885 0.000001000.00000 90 D11 -0.15102 0.10900 0.000001000.00000 91 D12 -0.02333 0.01764 0.000001000.00000 92 D13 0.03060 -0.04315 0.000001000.00000 93 D14 -0.17782 0.12007 0.000001000.00000 94 D15 -0.05013 0.02871 0.000001000.00000 95 D16 0.00380 -0.03207 0.000001000.00000 96 D17 0.17438 -0.14453 0.000001000.00000 97 D18 0.17317 -0.09908 0.000001000.00000 98 D19 0.17853 -0.11178 0.000001000.00000 99 D20 0.09197 -0.07848 0.000001000.00000 100 D21 0.09075 -0.03303 0.000001000.00000 101 D22 0.09612 -0.04573 0.000001000.00000 102 D23 -0.00170 0.00377 0.000001000.00000 103 D24 -0.00292 0.04923 0.000001000.00000 104 D25 0.00245 0.03653 0.000001000.00000 105 D26 -0.01176 -0.03012 0.000001000.00000 106 D27 -0.01386 -0.02068 0.000001000.00000 107 D28 -0.02175 -0.02234 0.000001000.00000 108 D29 -0.03172 -0.01138 0.000001000.00000 109 D30 -0.03383 -0.00194 0.000001000.00000 110 D31 -0.04171 -0.00360 0.000001000.00000 111 D32 -0.00396 -0.03568 0.000001000.00000 112 D33 -0.00606 -0.02623 0.000001000.00000 113 D34 -0.01395 -0.02790 0.000001000.00000 114 D35 -0.04607 0.04059 0.000001000.00000 115 D36 -0.04722 0.06183 0.000001000.00000 116 D37 -0.05570 0.05942 0.000001000.00000 117 D38 -0.04576 -0.01253 0.000001000.00000 118 D39 -0.04692 0.00871 0.000001000.00000 119 D40 -0.05540 0.00630 0.000001000.00000 120 D41 -0.05235 0.00477 0.000001000.00000 121 D42 -0.05351 0.02601 0.000001000.00000 122 D43 -0.06199 0.02360 0.000001000.00000 123 D44 0.04176 -0.05605 0.000001000.00000 124 D45 0.02200 -0.01130 0.000001000.00000 125 D46 0.03327 -0.03416 0.000001000.00000 126 D47 -0.10479 0.09271 0.000001000.00000 127 D48 -0.01431 0.00605 0.000001000.00000 128 D49 0.06069 -0.08375 0.000001000.00000 129 D50 -0.10356 0.06678 0.000001000.00000 130 D51 -0.01308 -0.01988 0.000001000.00000 131 D52 0.06192 -0.10968 0.000001000.00000 132 D53 -0.09670 0.07008 0.000001000.00000 133 D54 -0.00622 -0.01658 0.000001000.00000 134 D55 0.06878 -0.10638 0.000001000.00000 135 D56 -0.00333 -0.02273 0.000001000.00000 136 D57 -0.01369 -0.02126 0.000001000.00000 137 D58 -0.00800 -0.03087 0.000001000.00000 138 D59 0.01388 -0.04259 0.000001000.00000 139 D60 0.00352 -0.04112 0.000001000.00000 140 D61 0.00921 -0.05073 0.000001000.00000 141 D62 -0.01026 -0.02151 0.000001000.00000 142 D63 -0.02062 -0.02003 0.000001000.00000 143 D64 -0.01494 -0.02965 0.000001000.00000 144 D65 0.00681 0.03810 0.000001000.00000 145 D66 0.01784 -0.01654 0.000001000.00000 146 D67 -0.16520 0.12636 0.000001000.00000 147 D68 -0.01069 0.07879 0.000001000.00000 148 D69 0.00034 0.02415 0.000001000.00000 149 D70 -0.01928 0.04216 0.000001000.00000 150 D71 -0.18270 0.16705 0.000001000.00000 151 D72 0.16984 -0.04768 0.000001000.00000 152 D73 0.18087 -0.10231 0.000001000.00000 153 D74 0.16125 -0.08431 0.000001000.00000 154 D75 -0.00217 0.04058 0.000001000.00000 155 D76 0.00820 -0.10280 0.000001000.00000 156 D77 0.01027 -0.11400 0.000001000.00000 157 D78 -0.00566 -0.08878 0.000001000.00000 158 D79 -0.00359 -0.09999 0.000001000.00000 159 D80 -0.18187 0.03742 0.000001000.00000 160 D81 -0.17980 0.02621 0.000001000.00000 161 D82 0.04023 -0.00705 0.000001000.00000 162 D83 0.03192 -0.05742 0.000001000.00000 163 D84 0.00511 0.04793 0.000001000.00000 164 D85 -0.00320 -0.00245 0.000001000.00000 165 D86 0.03114 -0.01105 0.000001000.00000 166 D87 0.02283 -0.06142 0.000001000.00000 167 D88 0.18949 -0.09070 0.000001000.00000 168 D89 0.18118 -0.14107 0.000001000.00000 169 D90 -0.00347 -0.00396 0.000001000.00000 170 D91 0.01479 -0.04857 0.000001000.00000 171 D92 0.08477 -0.09144 0.000001000.00000 172 D93 -0.00834 -0.10427 0.000001000.00000 173 D94 -0.00166 -0.06448 0.000001000.00000 174 D95 0.00846 0.11937 0.000001000.00000 175 D96 0.00690 0.12830 0.000001000.00000 RFO step: Lambda0=1.704846479D-04 Lambda=-4.33103234D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01839593 RMS(Int)= 0.00026993 Iteration 2 RMS(Cart)= 0.00028012 RMS(Int)= 0.00010138 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64090 0.00256 0.00000 -0.00136 -0.00142 2.63948 R2 2.62574 0.00255 0.00000 0.00907 0.00905 2.63480 R3 2.07704 0.00044 0.00000 0.00055 0.00055 2.07759 R4 2.62705 0.00054 0.00000 0.00708 0.00704 2.63409 R5 2.07763 0.00026 0.00000 0.00025 0.00025 2.07788 R6 2.81122 0.00146 0.00000 0.00253 0.00260 2.81382 R7 4.14395 0.00174 0.00000 -0.01961 -0.01946 4.12449 R8 2.08218 0.00032 0.00000 0.00051 0.00051 2.08269 R9 2.87588 0.00037 0.00000 0.00060 0.00072 2.87661 R10 2.12439 -0.00016 0.00000 -0.00051 -0.00034 2.12405 R11 2.12730 0.00016 0.00000 0.00076 0.00076 2.12805 R12 2.81228 0.00165 0.00000 0.00270 0.00281 2.81509 R13 2.12889 0.00008 0.00000 -0.00074 -0.00074 2.12815 R14 2.12332 0.00002 0.00000 0.00073 0.00073 2.12405 R15 4.10749 0.00215 0.00000 -0.01813 -0.01814 4.08934 R16 2.08191 0.00045 0.00000 0.00102 0.00102 2.08293 R17 2.66179 -0.00228 0.00000 0.00339 0.00337 2.66516 R18 2.81642 -0.00150 0.00000 -0.00081 -0.00079 2.81564 R19 2.06574 -0.00035 0.00000 -0.00039 -0.00039 2.06535 R20 2.81423 -0.00135 0.00000 -0.00238 -0.00236 2.81186 R21 5.35067 0.00080 0.00000 0.10156 0.10131 5.45198 R22 2.06431 -0.00026 0.00000 -0.00003 -0.00003 2.06428 R23 2.66683 -0.00165 0.00000 -0.00075 -0.00080 2.66604 R24 2.30733 -0.00157 0.00000 -0.00037 -0.00037 2.30696 R25 2.66513 -0.00161 0.00000 -0.00093 -0.00098 2.66415 R26 2.30738 -0.00189 0.00000 -0.00046 -0.00046 2.30692 A1 2.06051 -0.00052 0.00000 0.00084 0.00079 2.06131 A2 2.10168 -0.00007 0.00000 0.00032 0.00035 2.10202 A3 2.10801 0.00058 0.00000 -0.00105 -0.00102 2.10699 A4 2.06543 -0.00025 0.00000 -0.00307 -0.00314 2.06229 A5 2.09967 -0.00004 0.00000 0.00163 0.00167 2.10135 A6 2.10605 0.00027 0.00000 0.00117 0.00120 2.10725 A7 2.09745 0.00047 0.00000 -0.00651 -0.00655 2.09090 A8 1.62275 -0.00014 0.00000 -0.00719 -0.00715 1.61560 A9 2.10114 -0.00035 0.00000 0.00315 0.00311 2.10424 A10 1.71784 -0.00049 0.00000 0.01784 0.01770 1.73554 A11 2.02184 0.00003 0.00000 0.00066 0.00071 2.02255 A12 1.70531 0.00022 0.00000 -0.00313 -0.00302 1.70228 A13 1.98017 0.00054 0.00000 0.00188 0.00135 1.98151 A14 1.92228 -0.00019 0.00000 0.00195 0.00208 1.92435 A15 1.87898 -0.00019 0.00000 -0.00622 -0.00600 1.87297 A16 1.91885 -0.00029 0.00000 0.00116 0.00145 1.92030 A17 1.90816 -0.00011 0.00000 -0.00336 -0.00329 1.90487 A18 1.85043 0.00023 0.00000 0.00457 0.00440 1.85483 A19 1.98265 -0.00029 0.00000 -0.00098 -0.00126 1.98139 A20 1.90202 0.00013 0.00000 0.00216 0.00221 1.90423 A21 1.92464 -0.00024 0.00000 -0.00299 -0.00288 1.92176 A22 1.86556 0.00025 0.00000 0.00596 0.00604 1.87161 A23 1.92431 0.00025 0.00000 0.00059 0.00067 1.92498 A24 1.85952 -0.00007 0.00000 -0.00470 -0.00474 1.85478 A25 2.08229 0.00040 0.00000 0.00423 0.00415 2.08643 A26 1.62102 -0.00045 0.00000 0.00300 0.00309 1.62411 A27 2.10646 -0.00011 0.00000 -0.00395 -0.00398 2.10248 A28 1.75028 -0.00034 0.00000 -0.00451 -0.00460 1.74568 A29 2.02308 -0.00007 0.00000 -0.00095 -0.00083 2.02225 A30 1.69717 0.00025 0.00000 0.00299 0.00297 1.70014 A31 1.88411 0.00032 0.00000 -0.00778 -0.00786 1.87626 A32 1.74149 -0.00060 0.00000 0.00029 0.00024 1.74173 A33 1.55245 -0.00011 0.00000 0.01613 0.01621 1.56866 A34 1.86771 0.00000 0.00000 -0.00166 -0.00170 1.86601 A35 2.19984 0.00013 0.00000 -0.00167 -0.00159 2.19825 A36 2.10035 0.00005 0.00000 -0.00172 -0.00181 2.09854 A37 1.86330 0.00053 0.00000 0.01003 0.01000 1.87330 A38 1.75325 -0.00046 0.00000 -0.01846 -0.01850 1.73475 A39 1.54650 -0.00020 0.00000 0.00472 0.00480 1.55130 A40 1.86832 -0.00007 0.00000 0.00041 0.00041 1.86873 A41 1.71501 0.00020 0.00000 0.00612 0.00599 1.72100 A42 2.20564 0.00004 0.00000 -0.00306 -0.00302 2.20262 A43 0.99036 -0.00041 0.00000 -0.00408 -0.00391 0.98646 A44 2.10216 0.00009 0.00000 0.00368 0.00365 2.10581 A45 2.22216 -0.00009 0.00000 -0.00330 -0.00328 2.21888 A46 1.90250 0.00026 0.00000 0.00025 0.00026 1.90276 A47 2.35405 0.00001 0.00000 0.00076 0.00072 2.35477 A48 2.02648 -0.00026 0.00000 -0.00079 -0.00084 2.02564 A49 1.90235 0.00027 0.00000 0.00084 0.00087 1.90322 A50 2.35263 -0.00003 0.00000 0.00003 0.00000 2.35263 A51 2.02812 -0.00024 0.00000 -0.00078 -0.00081 2.02731 A52 1.36463 0.00031 0.00000 -0.03360 -0.03360 1.33103 A53 1.88314 -0.00044 0.00000 0.00030 0.00028 1.88341 D1 0.00385 0.00010 0.00000 -0.00671 -0.00673 -0.00288 D2 2.98051 -0.00004 0.00000 -0.00841 -0.00839 2.97213 D3 -2.96663 0.00008 0.00000 -0.00734 -0.00738 -2.97401 D4 0.01003 -0.00005 0.00000 -0.00904 -0.00904 0.00099 D5 0.60595 -0.00041 0.00000 -0.00120 -0.00128 0.60467 D6 -1.20021 0.00018 0.00000 0.00148 0.00146 -1.19875 D7 -2.94853 0.00017 0.00000 -0.00324 -0.00327 -2.95180 D8 -2.70740 -0.00046 0.00000 -0.00043 -0.00048 -2.70788 D9 1.76963 0.00013 0.00000 0.00225 0.00226 1.77188 D10 0.02131 0.00012 0.00000 -0.00247 -0.00248 0.01883 D11 -0.58088 0.00031 0.00000 -0.01332 -0.01321 -0.59409 D12 1.19121 -0.00027 0.00000 0.00208 0.00204 1.19325 D13 2.94926 -0.00016 0.00000 -0.00543 -0.00535 2.94391 D14 2.72626 0.00047 0.00000 -0.01166 -0.01159 2.71467 D15 -1.78483 -0.00011 0.00000 0.00374 0.00366 -1.78117 D16 -0.02678 0.00001 0.00000 -0.00377 -0.00373 -0.03051 D17 0.51929 -0.00001 0.00000 0.04343 0.04341 0.56270 D18 2.67858 -0.00015 0.00000 0.04782 0.04791 2.72649 D19 -1.59457 -0.00008 0.00000 0.05082 0.05088 -1.54370 D20 -1.19888 0.00034 0.00000 0.04257 0.04271 -1.15617 D21 0.96041 0.00020 0.00000 0.04697 0.04721 1.00762 D22 2.97044 0.00027 0.00000 0.04997 0.05017 3.02061 D23 -2.99392 0.00035 0.00000 0.03651 0.03652 -2.95740 D24 -0.83463 0.00021 0.00000 0.04090 0.04102 -0.79361 D25 1.17540 0.00027 0.00000 0.04390 0.04398 1.21939 D26 -1.02643 -0.00056 0.00000 -0.01149 -0.01158 -1.03800 D27 -2.97288 -0.00046 0.00000 -0.00781 -0.00775 -2.98063 D28 1.20323 -0.00048 0.00000 -0.01100 -0.01092 1.19232 D29 1.08715 -0.00018 0.00000 -0.01693 -0.01713 1.07001 D30 -0.85931 -0.00009 0.00000 -0.01325 -0.01330 -0.87261 D31 -2.96638 -0.00010 0.00000 -0.01645 -0.01647 -2.98285 D32 3.14126 -0.00021 0.00000 -0.01289 -0.01300 3.12826 D33 1.19480 -0.00012 0.00000 -0.00920 -0.00917 1.18564 D34 -0.91226 -0.00013 0.00000 -0.01240 -0.01234 -0.92460 D35 0.06188 -0.00007 0.00000 -0.04890 -0.04890 0.01298 D36 -2.01582 -0.00028 0.00000 -0.05730 -0.05727 -2.07309 D37 2.23202 -0.00014 0.00000 -0.05118 -0.05119 2.18083 D38 -2.09928 0.00002 0.00000 -0.05372 -0.05373 -2.15301 D39 2.10620 -0.00020 0.00000 -0.06212 -0.06210 2.04411 D40 0.07086 -0.00006 0.00000 -0.05600 -0.05602 0.01485 D41 2.15927 -0.00003 0.00000 -0.05796 -0.05796 2.10131 D42 0.08156 -0.00025 0.00000 -0.06636 -0.06633 0.01524 D43 -1.95377 -0.00011 0.00000 -0.06024 -0.06025 -2.01402 D44 -0.69627 -0.00035 0.00000 -0.01131 -0.01079 -0.70706 D45 1.49823 0.00000 0.00000 -0.00668 -0.00654 1.49169 D46 -2.72426 -0.00015 0.00000 -0.00748 -0.00719 -2.73145 D47 -0.61615 0.00037 0.00000 0.03176 0.03178 -0.58437 D48 1.11570 -0.00025 0.00000 0.03376 0.03380 1.14950 D49 2.91916 -0.00017 0.00000 0.03447 0.03449 2.95365 D50 1.48229 0.00053 0.00000 0.03793 0.03792 1.52021 D51 -3.06904 -0.00010 0.00000 0.03993 0.03994 -3.02910 D52 -1.26558 -0.00002 0.00000 0.04065 0.04062 -1.22496 D53 -2.78647 0.00071 0.00000 0.03597 0.03600 -2.75047 D54 -1.05462 0.00008 0.00000 0.03797 0.03802 -1.01660 D55 0.74884 0.00017 0.00000 0.03869 0.03870 0.78754 D56 1.04086 0.00028 0.00000 -0.00811 -0.00802 1.03284 D57 2.98843 0.00013 0.00000 -0.01225 -0.01222 2.97621 D58 -1.18933 0.00011 0.00000 -0.01092 -0.01090 -1.20022 D59 -1.06189 0.00003 0.00000 -0.01244 -0.01226 -1.07415 D60 0.88568 -0.00012 0.00000 -0.01658 -0.01647 0.86922 D61 2.99111 -0.00014 0.00000 -0.01525 -0.01514 2.97597 D62 -3.12286 0.00012 0.00000 -0.01118 -0.01109 -3.13395 D63 -1.17529 -0.00003 0.00000 -0.01532 -0.01530 -1.19058 D64 0.93014 -0.00005 0.00000 -0.01399 -0.01397 0.91617 D65 -0.00612 -0.00013 0.00000 0.00916 0.00918 0.00306 D66 1.85946 -0.00045 0.00000 -0.00726 -0.00733 1.85213 D67 -1.76838 -0.00031 0.00000 -0.00382 -0.00388 -1.77226 D68 -1.86682 0.00042 0.00000 0.01278 0.01287 -1.85394 D69 -0.00124 0.00010 0.00000 -0.00364 -0.00364 -0.00487 D70 -1.00744 0.00047 0.00000 -0.00102 -0.00116 -1.00859 D71 2.65411 0.00024 0.00000 -0.00020 -0.00019 2.65392 D72 1.77820 0.00005 0.00000 0.02345 0.02355 1.80175 D73 -2.63941 -0.00027 0.00000 0.00703 0.00704 -2.63237 D74 2.63758 0.00010 0.00000 0.00966 0.00952 2.64710 D75 0.01594 -0.00013 0.00000 0.01047 0.01049 0.02643 D76 -1.93707 -0.00042 0.00000 0.00986 0.00995 -1.92713 D77 1.21986 -0.00042 0.00000 0.00261 0.00267 1.22252 D78 0.02331 -0.00032 0.00000 0.00097 0.00095 0.02426 D79 -3.10294 -0.00031 0.00000 -0.00629 -0.00633 -3.10927 D80 2.69591 0.00006 0.00000 -0.00895 -0.00892 2.68699 D81 -0.43035 0.00007 0.00000 -0.01621 -0.01619 -0.44654 D82 1.92135 0.00053 0.00000 0.00888 0.00887 1.93022 D83 -1.19963 -0.00010 0.00000 -0.00570 -0.00571 -1.20533 D84 -0.02121 0.00015 0.00000 0.00518 0.00520 -0.01601 D85 3.14100 -0.00048 0.00000 -0.00940 -0.00937 3.13163 D86 1.52826 0.00032 0.00000 0.01118 0.01110 1.53936 D87 -1.59272 -0.00031 0.00000 -0.00340 -0.00347 -1.59619 D88 -2.71117 0.00003 0.00000 0.00417 0.00415 -2.70702 D89 0.45104 -0.00060 0.00000 -0.01042 -0.01043 0.44062 D90 -1.25913 -0.00017 0.00000 0.01072 0.01068 -1.24844 D91 -3.09192 0.00004 0.00000 0.01404 0.01395 -3.07797 D92 1.35536 0.00012 0.00000 0.01004 0.00986 1.36522 D93 0.03580 -0.00036 0.00000 -0.00455 -0.00459 0.03121 D94 -3.12207 0.00014 0.00000 0.00698 0.00692 -3.11515 D95 -0.03656 0.00042 0.00000 0.00226 0.00229 -0.03426 D96 3.09291 0.00042 0.00000 0.00801 0.00805 3.10096 Item Value Threshold Converged? Maximum Force 0.002558 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.091913 0.001800 NO RMS Displacement 0.018401 0.001200 NO Predicted change in Energy=-1.481732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125625 -1.482706 1.317233 2 6 0 0.170366 -0.086675 1.313377 3 6 0 1.412045 0.531335 1.174612 4 6 0 2.623524 -0.100901 1.766001 5 6 0 2.571103 -1.622192 1.777293 6 6 0 1.325766 -2.178700 1.178471 7 6 0 1.584507 -1.553744 -0.877088 8 6 0 1.627279 -0.144107 -0.889639 9 6 0 3.042932 0.247833 -1.127072 10 6 0 2.975658 -2.031784 -1.114132 11 1 0 -0.838152 -2.009203 1.265806 12 1 0 -0.758311 0.499618 1.259788 13 1 0 1.480591 1.614009 0.980279 14 1 0 3.546654 0.248434 1.228258 15 1 0 2.714127 0.273311 2.824251 16 1 0 1.323512 -3.265946 0.997304 17 1 0 2.620149 -1.984791 2.842362 18 1 0 3.475023 -2.043862 1.259125 19 1 0 0.809822 0.523686 -1.170861 20 1 0 0.732509 -2.172466 -1.169991 21 8 0 3.831185 -0.917480 -1.232308 22 8 0 3.500719 -3.127905 -1.228622 23 8 0 3.636502 1.308741 -1.238809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396753 0.000000 3 C 2.394071 1.393900 0.000000 4 C 2.889684 2.494605 1.489007 0.000000 5 C 2.492283 2.887312 2.518793 1.522236 0.000000 6 C 1.394274 2.393683 2.711410 2.519249 1.489682 7 C 2.635988 2.991693 2.930319 3.190020 2.832631 8 C 2.986151 2.641813 2.182586 2.836687 3.191875 9 C 4.180918 3.784089 2.835122 2.944043 3.486395 10 C 3.786253 4.188784 3.775290 3.485323 2.948181 11 H 1.099414 2.171517 3.395001 3.984346 3.469066 12 H 2.171233 1.099569 2.172258 3.471841 3.981819 13 H 3.396928 2.172550 1.102111 2.205577 3.506771 14 H 3.835127 3.393945 2.153942 1.123998 2.179995 15 H 3.472037 2.980445 2.117381 1.126116 2.170140 16 H 2.171919 3.396676 3.802448 3.506912 2.206081 17 H 2.966606 3.455731 3.251429 2.169702 1.126169 18 H 3.396577 3.841130 3.300706 2.181071 1.123999 19 H 3.268692 2.636832 2.421564 3.507816 4.049508 20 H 2.651483 3.291450 3.642728 4.060463 3.517060 21 O 4.533301 4.535675 3.707366 3.333932 3.337982 22 O 4.536444 5.177074 4.850580 4.347412 3.488106 23 O 5.162537 4.524925 3.373007 3.470172 4.338469 6 7 8 9 10 6 C 0.000000 7 C 2.163987 0.000000 8 C 2.916771 1.410341 0.000000 9 C 3.761948 2.331347 1.487974 0.000000 10 C 2.828384 1.489970 2.330632 2.280646 0.000000 11 H 2.172303 3.266300 3.768670 5.087524 4.495527 12 H 3.394610 3.777742 3.274975 4.495548 5.097648 13 H 3.801039 3.673592 2.570814 2.957748 4.462465 14 H 3.290258 3.395637 2.885061 2.408592 3.318467 15 H 3.263203 4.279496 3.892102 3.965062 4.570856 16 H 1.102239 2.552077 3.660424 4.451519 2.951424 17 H 2.116970 3.884928 4.278053 4.573813 3.972712 18 H 2.154992 2.894421 3.411805 3.336541 2.425255 19 H 3.617796 2.236550 1.092369 2.250510 3.350296 20 H 2.422244 1.092936 2.234602 3.346303 2.248250 21 O 3.698601 2.361900 2.360662 1.410805 1.409810 22 O 3.380164 2.504681 3.539454 3.408150 1.220770 23 O 4.831665 3.540530 2.503930 1.220793 3.407546 11 12 13 14 15 11 H 0.000000 12 H 2.510098 0.000000 13 H 4.311121 2.516481 0.000000 14 H 4.932024 4.312402 2.488956 0.000000 15 H 4.500812 3.815309 2.592165 1.800254 0.000000 16 H 2.514814 4.310725 4.882512 4.164921 4.218754 17 H 3.800786 4.482278 4.209193 2.907067 2.260129 18 H 4.313319 4.938664 4.175588 2.293623 2.897909 19 H 3.881841 2.892693 2.503226 3.649902 4.432830 20 H 2.902884 3.907224 4.418221 4.419476 5.085529 21 O 5.406953 5.411301 4.102349 2.737645 4.372811 22 O 5.128301 6.122944 5.607665 4.175888 5.349092 23 O 6.107731 5.119771 3.108937 2.686772 4.293175 16 17 18 19 20 16 H 0.000000 17 H 2.593620 0.000000 18 H 2.488179 1.800261 0.000000 19 H 4.396149 5.067119 4.427237 0.000000 20 H 2.498429 4.438173 3.665859 2.697260 0.000000 21 O 4.095715 4.382773 2.757322 3.348039 3.343750 22 O 3.116734 4.319147 2.713798 4.536339 2.929042 23 O 5.592664 5.341936 4.183982 2.934459 4.533951 21 22 23 21 O 0.000000 22 O 2.234994 0.000000 23 O 2.234727 4.438735 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.303319 0.711734 -0.662151 2 6 0 2.314097 -0.684977 -0.662925 3 6 0 1.384351 -1.350460 0.134360 4 6 0 0.968533 -0.759637 1.436346 5 6 0 0.964466 0.762590 1.439363 6 6 0 1.360390 1.360844 0.133801 7 6 0 -0.296634 0.710125 -1.096514 8 6 0 -0.290426 -0.700177 -1.104968 9 6 0 -1.418145 -1.147110 -0.243244 10 6 0 -1.434846 1.133453 -0.233220 11 1 0 2.907366 1.273769 -1.388756 12 1 0 2.927785 -1.236246 -1.389934 13 1 0 1.229957 -2.436472 0.027640 14 1 0 -0.043311 -1.147830 1.734419 15 1 0 1.690764 -1.128506 2.217663 16 1 0 1.195337 2.445916 0.032270 17 1 0 1.696753 1.131605 2.211269 18 1 0 -0.044356 1.145711 1.753800 19 1 0 0.083761 -1.338904 -1.908263 20 1 0 0.051935 1.358166 -1.904630 21 8 0 -2.070143 -0.013229 0.285512 22 8 0 -1.911660 2.208043 0.095692 23 8 0 -1.871524 -2.230506 0.089975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197488 0.8797237 0.6746051 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4556710403 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000238 0.001068 -0.005769 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.503843670920E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9989 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 0.000027519 -0.000600691 -0.000422703 2 6 0.000541264 0.000993316 -0.000003620 3 6 -0.000619271 -0.000292349 0.000183648 4 6 0.000226163 -0.000253370 0.000088405 5 6 0.000258946 -0.000003062 0.000054849 6 6 -0.000196232 -0.000373874 0.000760609 7 6 0.000855331 0.001318340 -0.001374553 8 6 0.000272380 -0.000943965 -0.000005622 9 6 0.000238599 -0.000431388 0.001015994 10 6 -0.000123241 0.000279753 0.000340048 11 1 -0.000114703 0.000069594 -0.000001835 12 1 0.000001559 -0.000056438 -0.000065256 13 1 -0.000074758 -0.000002699 -0.000011286 14 1 0.000080273 0.000023887 0.000064665 15 1 0.000027519 0.000006326 0.000074188 16 1 0.000018267 -0.000060183 0.000025348 17 1 0.000063450 -0.000042252 0.000064829 18 1 -0.000075573 0.000190843 -0.000153898 19 1 0.000194082 -0.000192025 -0.000406565 20 1 0.000011709 0.000101320 0.000327018 21 8 -0.000904833 0.000097435 -0.000736630 22 8 -0.000304635 0.000804157 0.000385945 23 8 -0.000403812 -0.000632677 -0.000203576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374553 RMS 0.000441205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001266809 RMS 0.000219713 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 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 --- -0.07466 0.00186 0.00594 0.01137 0.01366 Eigenvalues --- 0.01664 0.01765 0.01958 0.02248 0.02687 Eigenvalues --- 0.02944 0.03170 0.03627 0.03765 0.04015 Eigenvalues --- 0.04137 0.04420 0.05037 0.05193 0.05653 Eigenvalues --- 0.06100 0.06919 0.06985 0.07243 0.07425 Eigenvalues --- 0.08444 0.08520 0.08867 0.09031 0.10325 Eigenvalues --- 0.10811 0.11490 0.11681 0.13966 0.15665 Eigenvalues --- 0.16006 0.18359 0.21289 0.25001 0.25016 Eigenvalues --- 0.26594 0.29758 0.29940 0.31319 0.31379 Eigenvalues --- 0.31480 0.31765 0.32654 0.32725 0.33018 Eigenvalues --- 0.33171 0.33574 0.33827 0.34081 0.34184 Eigenvalues --- 0.34589 0.36625 0.41389 0.42387 0.48632 Eigenvalues --- 0.54405 0.97215 0.993881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 R21 D8 R17 1 0.49974 0.46397 0.16267 -0.15477 -0.14711 D5 D73 D71 A33 R1 1 -0.14012 -0.13490 0.12947 -0.12628 0.12297 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03467 0.12297 0.00101 -0.07466 2 R2 0.05604 -0.10562 0.00021 0.00186 3 R3 -0.00280 0.00597 0.00017 0.00594 4 R4 0.05451 -0.08472 0.00000 0.01137 5 R5 -0.00284 0.00488 -0.00004 0.01366 6 R6 0.03234 -0.01661 -0.00018 0.01664 7 R7 -0.35362 0.46397 0.00003 0.01765 8 R8 0.00732 0.00024 -0.00002 0.01958 9 R9 0.00536 0.00161 0.00006 0.02248 10 R10 0.01322 -0.00252 -0.00029 0.02687 11 R11 -0.00260 0.00374 -0.00004 0.02944 12 R12 0.02817 -0.02016 -0.00025 0.03170 13 R13 -0.00304 0.00709 0.00020 0.03627 14 R14 -0.00136 -0.00660 -0.00033 0.03765 15 R15 -0.33376 0.49974 -0.00008 0.04015 16 R16 0.00729 -0.00434 -0.00020 0.04137 17 R17 0.07206 -0.14711 -0.00012 0.04420 18 R18 0.00416 -0.01662 -0.00004 0.05037 19 R19 0.01422 -0.00743 -0.00021 0.05193 20 R20 0.00262 -0.02205 0.00013 0.05653 21 R21 0.18493 0.16267 0.00015 0.06100 22 R22 0.01437 -0.01252 -0.00007 0.06919 23 R23 -0.00252 -0.02588 0.00008 0.06985 24 R24 0.00105 -0.01823 -0.00001 0.07243 25 R25 -0.00087 -0.02589 0.00012 0.07425 26 R26 0.00102 -0.01826 0.00024 0.08444 27 A1 -0.01774 0.00716 -0.00027 0.08520 28 A2 0.02770 -0.03266 -0.00018 0.08867 29 A3 -0.00586 0.02378 0.00002 0.09031 30 A4 -0.01950 0.01422 -0.00003 0.10325 31 A5 0.02837 -0.03659 -0.00005 0.10811 32 A6 -0.00485 0.02080 -0.00019 0.11490 33 A7 -0.04076 0.02844 -0.00004 0.11681 34 A8 0.02924 -0.01339 0.00007 0.13966 35 A9 -0.01789 0.01578 0.00008 0.15665 36 A10 0.09847 -0.05633 0.00012 0.16006 37 A11 -0.00517 0.00236 0.00003 0.18359 38 A12 0.03910 -0.05204 -0.00008 0.21289 39 A13 -0.02704 0.01741 -0.00006 0.25001 40 A14 0.00957 0.03781 0.00004 0.25016 41 A15 0.00561 -0.03422 0.00003 0.26594 42 A16 0.00782 0.00518 -0.00005 0.29758 43 A17 0.00781 -0.01910 0.00010 0.29940 44 A18 -0.00230 -0.01074 0.00005 0.31319 45 A19 -0.01091 0.01965 -0.00013 0.31379 46 A20 0.00361 -0.02874 -0.00002 0.31480 47 A21 0.00155 0.01480 -0.00011 0.31765 48 A22 0.00399 -0.01747 -0.00009 0.32654 49 A23 -0.00251 -0.00062 -0.00005 0.32725 50 A24 0.00551 0.01042 -0.00026 0.33018 51 A25 -0.04195 0.04249 0.00003 0.33171 52 A26 0.04534 -0.04129 -0.00002 0.33574 53 A27 -0.01818 0.01938 -0.00012 0.33827 54 A28 0.08385 -0.09815 0.00003 0.34081 55 A29 -0.00354 0.00924 -0.00012 0.34184 56 A30 0.02922 -0.03798 0.00040 0.34589 57 A31 -0.01584 0.04427 -0.00043 0.36625 58 A32 0.03120 -0.03103 -0.00012 0.41389 59 A33 0.14936 -0.12628 0.00061 0.42387 60 A34 -0.01488 0.01493 -0.00173 0.48632 61 A35 -0.04942 0.03798 0.00098 0.54405 62 A36 -0.02634 0.00937 0.00004 0.97215 63 A37 0.03224 -0.05899 -0.00133 0.99388 64 A38 0.00681 -0.03722 0.000001000.00000 65 A39 0.13093 -0.03729 0.000001000.00000 66 A40 -0.00818 0.01548 0.000001000.00000 67 A41 0.01116 -0.05036 0.000001000.00000 68 A42 -0.06133 0.03428 0.000001000.00000 69 A43 0.02032 -0.00380 0.000001000.00000 70 A44 -0.01851 0.01531 0.000001000.00000 71 A45 0.12028 -0.04477 0.000001000.00000 72 A46 0.00548 -0.00148 0.000001000.00000 73 A47 0.00276 0.00157 0.000001000.00000 74 A48 -0.00821 -0.00008 0.000001000.00000 75 A49 0.00855 -0.00359 0.000001000.00000 76 A50 0.00146 0.00432 0.000001000.00000 77 A51 -0.01003 -0.00054 0.000001000.00000 78 A52 -0.11622 0.05530 0.000001000.00000 79 A53 0.00937 -0.02208 0.000001000.00000 80 D1 -0.01206 0.03231 0.000001000.00000 81 D2 0.01436 0.02389 0.000001000.00000 82 D3 -0.03824 0.04118 0.000001000.00000 83 D4 -0.01182 0.03276 0.000001000.00000 84 D5 0.14444 -0.14012 0.000001000.00000 85 D6 0.02771 -0.00926 0.000001000.00000 86 D7 -0.03113 0.05718 0.000001000.00000 87 D8 0.17411 -0.15477 0.000001000.00000 88 D9 0.05738 -0.02390 0.000001000.00000 89 D10 -0.00146 0.04254 0.000001000.00000 90 D11 -0.15106 0.10332 0.000001000.00000 91 D12 -0.02590 0.03459 0.000001000.00000 92 D13 0.03496 -0.03211 0.000001000.00000 93 D14 -0.18087 0.11747 0.000001000.00000 94 D15 -0.05571 0.04874 0.000001000.00000 95 D16 0.00515 -0.01795 0.000001000.00000 96 D17 0.16946 -0.12157 0.000001000.00000 97 D18 0.16721 -0.07263 0.000001000.00000 98 D19 0.17257 -0.08474 0.000001000.00000 99 D20 0.08583 -0.07897 0.000001000.00000 100 D21 0.08358 -0.03002 0.000001000.00000 101 D22 0.08894 -0.04214 0.000001000.00000 102 D23 -0.01048 0.01035 0.000001000.00000 103 D24 -0.01273 0.05929 0.000001000.00000 104 D25 -0.00737 0.04718 0.000001000.00000 105 D26 -0.00954 -0.02822 0.000001000.00000 106 D27 -0.01300 -0.01256 0.000001000.00000 107 D28 -0.01842 -0.01852 0.000001000.00000 108 D29 -0.02999 -0.01053 0.000001000.00000 109 D30 -0.03344 0.00512 0.000001000.00000 110 D31 -0.03887 -0.00084 0.000001000.00000 111 D32 -0.00185 -0.03492 0.000001000.00000 112 D33 -0.00531 -0.01926 0.000001000.00000 113 D34 -0.01073 -0.02522 0.000001000.00000 114 D35 -0.03754 0.01446 0.000001000.00000 115 D36 -0.03808 0.04395 0.000001000.00000 116 D37 -0.04771 0.03964 0.000001000.00000 117 D38 -0.03631 -0.05207 0.000001000.00000 118 D39 -0.03684 -0.02259 0.000001000.00000 119 D40 -0.04647 -0.02690 0.000001000.00000 120 D41 -0.04247 -0.03102 0.000001000.00000 121 D42 -0.04301 -0.00154 0.000001000.00000 122 D43 -0.05263 -0.00585 0.000001000.00000 123 D44 0.04686 -0.05088 0.000001000.00000 124 D45 0.02462 0.00240 0.000001000.00000 125 D46 0.03669 -0.02366 0.000001000.00000 126 D47 -0.11211 0.10546 0.000001000.00000 127 D48 -0.01936 0.00903 0.000001000.00000 128 D49 0.05850 -0.08495 0.000001000.00000 129 D50 -0.11157 0.06953 0.000001000.00000 130 D51 -0.01883 -0.02690 0.000001000.00000 131 D52 0.05904 -0.12088 0.000001000.00000 132 D53 -0.10412 0.07185 0.000001000.00000 133 D54 -0.01137 -0.02458 0.000001000.00000 134 D55 0.06649 -0.11856 0.000001000.00000 135 D56 -0.00273 -0.02659 0.000001000.00000 136 D57 -0.01122 -0.00921 0.000001000.00000 137 D58 -0.00515 -0.02795 0.000001000.00000 138 D59 0.01567 -0.04412 0.000001000.00000 139 D60 0.00719 -0.02674 0.000001000.00000 140 D61 0.01325 -0.04548 0.000001000.00000 141 D62 -0.00874 -0.01984 0.000001000.00000 142 D63 -0.01722 -0.00246 0.000001000.00000 143 D64 -0.01116 -0.02120 0.000001000.00000 144 D65 0.00580 0.03770 0.000001000.00000 145 D66 0.02326 -0.02187 0.000001000.00000 146 D67 -0.16508 0.11892 0.000001000.00000 147 D68 -0.01661 0.04825 0.000001000.00000 148 D69 0.00085 -0.01132 0.000001000.00000 149 D70 -0.02353 0.00638 0.000001000.00000 150 D71 -0.18749 0.12947 0.000001000.00000 151 D72 0.16714 -0.07533 0.000001000.00000 152 D73 0.18460 -0.13490 0.000001000.00000 153 D74 0.16022 -0.11720 0.000001000.00000 154 D75 -0.00375 0.00589 0.000001000.00000 155 D76 0.00323 -0.08450 0.000001000.00000 156 D77 0.00628 -0.11584 0.000001000.00000 157 D78 -0.00623 -0.04399 0.000001000.00000 158 D79 -0.00319 -0.07533 0.000001000.00000 159 D80 -0.18578 0.08109 0.000001000.00000 160 D81 -0.18274 0.04974 0.000001000.00000 161 D82 0.04014 -0.01118 0.000001000.00000 162 D83 0.03330 -0.01394 0.000001000.00000 163 D84 0.00482 0.06308 0.000001000.00000 164 D85 -0.00202 0.06033 0.000001000.00000 165 D86 0.03056 -0.01089 0.000001000.00000 166 D87 0.02371 -0.01364 0.000001000.00000 167 D88 0.19506 -0.07460 0.000001000.00000 168 D89 0.18822 -0.07735 0.000001000.00000 169 D90 -0.00350 0.00104 0.000001000.00000 170 D91 0.01388 -0.05003 0.000001000.00000 171 D92 0.08386 -0.08965 0.000001000.00000 172 D93 -0.00846 -0.09112 0.000001000.00000 173 D94 -0.00304 -0.08894 0.000001000.00000 174 D95 0.00883 0.08423 0.000001000.00000 175 D96 0.00647 0.10904 0.000001000.00000 RFO step: Lambda0=1.374227602D-05 Lambda=-5.72041097D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00740854 RMS(Int)= 0.00004330 Iteration 2 RMS(Cart)= 0.00004544 RMS(Int)= 0.00001414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63948 0.00047 0.00000 -0.00304 -0.00303 2.63646 R2 2.63480 -0.00005 0.00000 0.00288 0.00288 2.63768 R3 2.07759 0.00007 0.00000 -0.00004 -0.00004 2.07755 R4 2.63409 -0.00064 0.00000 0.00032 0.00032 2.63441 R5 2.07788 -0.00003 0.00000 -0.00056 -0.00056 2.07732 R6 2.81382 0.00028 0.00000 0.00109 0.00111 2.81493 R7 4.12449 0.00023 0.00000 -0.01843 -0.01843 4.10606 R8 2.08269 -0.00001 0.00000 -0.00015 -0.00015 2.08254 R9 2.87661 -0.00014 0.00000 -0.00111 -0.00111 2.87550 R10 2.12405 -0.00002 0.00000 -0.00019 -0.00017 2.12388 R11 2.12805 0.00007 0.00000 0.00035 0.00035 2.12841 R12 2.81509 0.00016 0.00000 0.00070 0.00070 2.81579 R13 2.12815 0.00008 0.00000 0.00005 0.00005 2.12820 R14 2.12405 -0.00006 0.00000 -0.00012 -0.00012 2.12394 R15 4.08934 0.00045 0.00000 -0.00510 -0.00509 4.08425 R16 2.08293 0.00006 0.00000 0.00030 0.00030 2.08323 R17 2.66516 -0.00127 0.00000 -0.00012 -0.00014 2.66502 R18 2.81564 -0.00096 0.00000 -0.00406 -0.00405 2.81159 R19 2.06535 -0.00015 0.00000 -0.00035 -0.00035 2.06500 R20 2.81186 -0.00075 0.00000 -0.00265 -0.00266 2.80921 R21 5.45198 0.00017 0.00000 0.03299 0.03296 5.48493 R22 2.06428 -0.00016 0.00000 -0.00030 -0.00030 2.06398 R23 2.66604 -0.00094 0.00000 -0.00232 -0.00232 2.66371 R24 2.30696 -0.00073 0.00000 -0.00076 -0.00076 2.30621 R25 2.66415 -0.00082 0.00000 -0.00190 -0.00189 2.66226 R26 2.30692 -0.00089 0.00000 -0.00101 -0.00101 2.30591 A1 2.06131 -0.00013 0.00000 -0.00033 -0.00034 2.06097 A2 2.10202 -0.00006 0.00000 -0.00061 -0.00060 2.10142 A3 2.10699 0.00019 0.00000 0.00079 0.00080 2.10778 A4 2.06229 0.00000 0.00000 -0.00084 -0.00085 2.06145 A5 2.10135 -0.00004 0.00000 0.00009 0.00009 2.10144 A6 2.10725 0.00003 0.00000 0.00057 0.00057 2.10782 A7 2.09090 0.00014 0.00000 -0.00229 -0.00232 2.08858 A8 1.61560 -0.00002 0.00000 0.00071 0.00071 1.61631 A9 2.10424 -0.00012 0.00000 -0.00082 -0.00082 2.10342 A10 1.73554 -0.00004 0.00000 0.00842 0.00843 1.74397 A11 2.02255 0.00000 0.00000 0.00012 0.00011 2.02266 A12 1.70228 0.00002 0.00000 -0.00129 -0.00129 1.70100 A13 1.98151 0.00002 0.00000 -0.00051 -0.00058 1.98094 A14 1.92435 -0.00004 0.00000 0.00286 0.00291 1.92726 A15 1.87297 0.00004 0.00000 -0.00190 -0.00189 1.87109 A16 1.92030 -0.00003 0.00000 -0.00043 -0.00042 1.91988 A17 1.90487 0.00000 0.00000 -0.00042 -0.00040 1.90447 A18 1.85483 0.00001 0.00000 0.00039 0.00037 1.85520 A19 1.98139 -0.00009 0.00000 -0.00086 -0.00089 1.98050 A20 1.90423 0.00005 0.00000 0.00013 0.00014 1.90437 A21 1.92176 -0.00007 0.00000 -0.00074 -0.00073 1.92103 A22 1.87161 0.00005 0.00000 0.00202 0.00203 1.87364 A23 1.92498 0.00004 0.00000 -0.00034 -0.00034 1.92465 A24 1.85478 0.00003 0.00000 -0.00008 -0.00008 1.85469 A25 2.08643 0.00014 0.00000 0.00146 0.00145 2.08788 A26 1.62411 -0.00020 0.00000 -0.00198 -0.00198 1.62214 A27 2.10248 -0.00002 0.00000 0.00064 0.00065 2.10313 A28 1.74568 -0.00007 0.00000 -0.00159 -0.00159 1.74409 A29 2.02225 -0.00006 0.00000 -0.00110 -0.00109 2.02116 A30 1.70014 0.00013 0.00000 0.00114 0.00114 1.70128 A31 1.87626 0.00020 0.00000 0.00042 0.00041 1.87667 A32 1.74173 -0.00019 0.00000 0.00187 0.00187 1.74360 A33 1.56866 -0.00015 0.00000 -0.00179 -0.00178 1.56688 A34 1.86601 0.00000 0.00000 0.00031 0.00029 1.86630 A35 2.19825 0.00002 0.00000 -0.00089 -0.00089 2.19736 A36 2.09854 0.00005 0.00000 0.00051 0.00052 2.09905 A37 1.87330 0.00004 0.00000 0.00036 0.00035 1.87365 A38 1.73475 -0.00003 0.00000 -0.00307 -0.00307 1.73168 A39 1.55130 0.00010 0.00000 0.00874 0.00875 1.56005 A40 1.86873 0.00000 0.00000 -0.00075 -0.00077 1.86796 A41 1.72100 0.00002 0.00000 0.00201 0.00199 1.72298 A42 2.20262 -0.00004 0.00000 -0.00204 -0.00205 2.20057 A43 0.98646 -0.00004 0.00000 -0.00084 -0.00080 0.98565 A44 2.10581 -0.00001 0.00000 -0.00062 -0.00061 2.10520 A45 2.21888 0.00009 0.00000 0.00368 0.00367 2.22255 A46 1.90276 0.00009 0.00000 0.00054 0.00048 1.90324 A47 2.35477 -0.00005 0.00000 -0.00026 -0.00024 2.35453 A48 2.02564 -0.00004 0.00000 -0.00025 -0.00023 2.02541 A49 1.90322 0.00014 0.00000 0.00033 0.00030 1.90352 A50 2.35263 -0.00004 0.00000 -0.00006 -0.00005 2.35258 A51 2.02731 -0.00011 0.00000 -0.00028 -0.00026 2.02705 A52 1.33103 0.00007 0.00000 -0.01310 -0.01309 1.31794 A53 1.88341 -0.00022 0.00000 0.00014 0.00008 1.88350 D1 -0.00288 0.00007 0.00000 -0.00249 -0.00249 -0.00537 D2 2.97213 0.00001 0.00000 -0.00367 -0.00366 2.96847 D3 -2.97401 0.00004 0.00000 -0.00162 -0.00162 -2.97563 D4 0.00099 -0.00001 0.00000 -0.00279 -0.00279 -0.00180 D5 0.60467 -0.00010 0.00000 0.00070 0.00069 0.60537 D6 -1.19875 0.00008 0.00000 0.00346 0.00345 -1.19530 D7 -2.95180 0.00005 0.00000 0.00322 0.00321 -2.94859 D8 -2.70788 -0.00010 0.00000 -0.00032 -0.00032 -2.70820 D9 1.77188 0.00007 0.00000 0.00244 0.00244 1.77432 D10 0.01883 0.00005 0.00000 0.00220 0.00220 0.02103 D11 -0.59409 0.00001 0.00000 -0.00622 -0.00621 -0.60030 D12 1.19325 -0.00002 0.00000 0.00362 0.00363 1.19688 D13 2.94391 -0.00004 0.00000 0.00242 0.00243 2.94634 D14 2.71467 0.00007 0.00000 -0.00500 -0.00499 2.70968 D15 -1.78117 0.00004 0.00000 0.00485 0.00485 -1.77632 D16 -0.03051 0.00002 0.00000 0.00365 0.00365 -0.02686 D17 0.56270 0.00002 0.00000 0.01731 0.01731 0.58002 D18 2.72649 -0.00003 0.00000 0.01859 0.01858 2.74507 D19 -1.54370 -0.00002 0.00000 0.01947 0.01948 -1.52422 D20 -1.15617 0.00004 0.00000 0.01197 0.01199 -1.14418 D21 1.00762 -0.00002 0.00000 0.01324 0.01326 1.02087 D22 3.02061 0.00000 0.00000 0.01413 0.01415 3.03476 D23 -2.95740 0.00004 0.00000 0.00889 0.00889 -2.94851 D24 -0.79361 -0.00002 0.00000 0.01016 0.01016 -0.78345 D25 1.21939 0.00000 0.00000 0.01104 0.01105 1.23044 D26 -1.03800 -0.00012 0.00000 -0.00002 -0.00003 -1.03804 D27 -2.98063 -0.00011 0.00000 0.00192 0.00193 -2.97870 D28 1.19232 -0.00011 0.00000 0.00120 0.00121 1.19352 D29 1.07001 0.00002 0.00000 -0.00093 -0.00096 1.06906 D30 -0.87261 0.00002 0.00000 0.00100 0.00101 -0.87160 D31 -2.98285 0.00002 0.00000 0.00028 0.00028 -2.98257 D32 3.12826 0.00001 0.00000 0.00086 0.00085 3.12911 D33 1.18564 0.00001 0.00000 0.00280 0.00281 1.18844 D34 -0.92460 0.00001 0.00000 0.00207 0.00208 -0.92252 D35 0.01298 -0.00003 0.00000 -0.01820 -0.01819 -0.00521 D36 -2.07309 -0.00007 0.00000 -0.02030 -0.02028 -2.09338 D37 2.18083 -0.00010 0.00000 -0.01986 -0.01985 2.16098 D38 -2.15301 0.00003 0.00000 -0.02125 -0.02126 -2.17426 D39 2.04411 -0.00001 0.00000 -0.02335 -0.02335 2.02075 D40 0.01485 -0.00004 0.00000 -0.02291 -0.02292 -0.00807 D41 2.10131 0.00004 0.00000 -0.02123 -0.02123 2.08008 D42 0.01524 -0.00001 0.00000 -0.02333 -0.02333 -0.00809 D43 -2.01402 -0.00003 0.00000 -0.02289 -0.02289 -2.03692 D44 -0.70706 0.00000 0.00000 0.00031 0.00035 -0.70671 D45 1.49169 -0.00003 0.00000 0.00139 0.00139 1.49308 D46 -2.73145 -0.00004 0.00000 0.00089 0.00090 -2.73055 D47 -0.58437 0.00010 0.00000 0.01080 0.01080 -0.57357 D48 1.14950 -0.00014 0.00000 0.00790 0.00790 1.15740 D49 2.95365 -0.00005 0.00000 0.00803 0.00803 2.96168 D50 1.52021 0.00014 0.00000 0.01183 0.01183 1.53204 D51 -3.02910 -0.00010 0.00000 0.00893 0.00892 -3.02018 D52 -1.22496 -0.00001 0.00000 0.00906 0.00906 -1.21590 D53 -2.75047 0.00024 0.00000 0.01268 0.01268 -2.73779 D54 -1.01660 -0.00001 0.00000 0.00978 0.00978 -1.00682 D55 0.78754 0.00008 0.00000 0.00991 0.00991 0.79745 D56 1.03284 0.00006 0.00000 0.00154 0.00154 1.03439 D57 2.97621 0.00004 0.00000 0.00276 0.00275 2.97896 D58 -1.20022 0.00005 0.00000 0.00311 0.00311 -1.19712 D59 -1.07415 -0.00003 0.00000 0.00077 0.00078 -1.07337 D60 0.86922 -0.00005 0.00000 0.00199 0.00199 0.87120 D61 2.97597 -0.00004 0.00000 0.00234 0.00234 2.97831 D62 -3.13395 0.00002 0.00000 0.00199 0.00200 -3.13195 D63 -1.19058 0.00000 0.00000 0.00322 0.00320 -1.18738 D64 0.91617 0.00001 0.00000 0.00356 0.00356 0.91973 D65 0.00306 -0.00004 0.00000 -0.00181 -0.00181 0.00125 D66 1.85213 -0.00006 0.00000 -0.00542 -0.00543 1.84670 D67 -1.77226 -0.00018 0.00000 -0.01273 -0.01273 -1.78499 D68 -1.85394 0.00010 0.00000 -0.00422 -0.00420 -1.85814 D69 -0.00487 0.00007 0.00000 -0.00783 -0.00783 -0.01270 D70 -1.00859 0.00011 0.00000 -0.00750 -0.00753 -1.01612 D71 2.65392 -0.00005 0.00000 -0.01513 -0.01513 2.63880 D72 1.80175 -0.00006 0.00000 -0.00429 -0.00427 1.79747 D73 -2.63237 -0.00009 0.00000 -0.00790 -0.00790 -2.64027 D74 2.64710 -0.00005 0.00000 -0.00757 -0.00760 2.63950 D75 0.02643 -0.00021 0.00000 -0.01521 -0.01520 0.01123 D76 -1.92713 -0.00035 0.00000 -0.00440 -0.00439 -1.93151 D77 1.22252 -0.00026 0.00000 -0.00241 -0.00240 1.22012 D78 0.02426 -0.00021 0.00000 -0.00311 -0.00311 0.02116 D79 -3.10927 -0.00012 0.00000 -0.00112 -0.00112 -3.11039 D80 2.68699 -0.00007 0.00000 -0.00353 -0.00353 2.68346 D81 -0.44654 0.00002 0.00000 -0.00154 -0.00155 -0.44809 D82 1.93022 0.00011 0.00000 0.01528 0.01527 1.94549 D83 -1.20533 -0.00013 0.00000 0.01113 0.01112 -1.19421 D84 -0.01601 0.00009 0.00000 0.01633 0.01633 0.00032 D85 3.13163 -0.00016 0.00000 0.01218 0.01217 -3.13938 D86 1.53936 0.00010 0.00000 0.01905 0.01905 1.55841 D87 -1.59619 -0.00015 0.00000 0.01490 0.01490 -1.58129 D88 -2.70702 0.00021 0.00000 0.02362 0.02362 -2.68340 D89 0.44062 -0.00004 0.00000 0.01946 0.01947 0.46008 D90 -1.24844 0.00001 0.00000 0.00553 0.00553 -1.24291 D91 -3.07797 0.00002 0.00000 0.00771 0.00773 -3.07025 D92 1.36522 0.00010 0.00000 0.01080 0.01079 1.37601 D93 0.03121 -0.00023 0.00000 -0.01824 -0.01824 0.01297 D94 -3.11515 -0.00003 0.00000 -0.01496 -0.01497 -3.13011 D95 -0.03426 0.00027 0.00000 0.01334 0.01334 -0.02092 D96 3.10096 0.00020 0.00000 0.01177 0.01177 3.11273 Item Value Threshold Converged? Maximum Force 0.001267 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.037135 0.001800 NO RMS Displacement 0.007410 0.001200 NO Predicted change in Energy=-2.211158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126931 -1.480844 1.318092 2 6 0 0.171574 -0.086442 1.308116 3 6 0 1.413975 0.530015 1.167210 4 6 0 2.621916 -0.099293 1.770321 5 6 0 2.575926 -1.620242 1.773973 6 6 0 1.328366 -2.177759 1.179809 7 6 0 1.582625 -1.554084 -0.873861 8 6 0 1.626614 -0.144565 -0.887282 9 6 0 3.042293 0.244544 -1.120374 10 6 0 2.970082 -2.033219 -1.116818 11 1 0 -0.837183 -2.006995 1.269991 12 1 0 -0.756727 0.499492 1.250365 13 1 0 1.482639 1.612141 0.970330 14 1 0 3.551469 0.255943 1.247909 15 1 0 2.695210 0.270092 2.831802 16 1 0 1.326808 -3.265437 1.000261 17 1 0 2.635510 -1.988405 2.836622 18 1 0 3.477604 -2.034598 1.246220 19 1 0 0.811462 0.521717 -1.178007 20 1 0 0.728316 -2.171264 -1.162560 21 8 0 3.825406 -0.920979 -1.243638 22 8 0 3.493169 -3.129600 -1.232171 23 8 0 3.639150 1.304288 -1.220673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395152 0.000000 3 C 2.392238 1.394071 0.000000 4 C 2.887584 2.493587 1.489595 0.000000 5 C 2.494962 2.889718 2.518312 1.521649 0.000000 6 C 1.395800 2.393373 2.709156 2.518333 1.490054 7 C 2.632313 2.984303 2.921966 3.191903 2.828789 8 C 2.983013 2.634443 2.172834 2.838226 3.187646 9 C 4.174016 3.774671 2.822402 2.941268 3.474503 10 C 3.783836 4.183526 3.769406 3.492401 2.946622 11 H 1.099393 2.169693 3.393331 3.981837 3.471727 12 H 2.169601 1.099271 2.172509 3.470465 3.984221 13 H 3.394913 2.172135 1.102031 2.206115 3.505626 14 H 3.840418 3.397726 2.156503 1.123910 2.179105 15 H 3.457332 2.969423 2.116598 1.126303 2.169469 16 H 2.173820 3.396373 3.800122 3.506389 2.205808 17 H 2.975990 3.467675 3.259067 2.169315 1.126196 18 H 3.396883 3.837835 3.292726 2.179975 1.123938 19 H 3.272513 2.638204 2.421391 3.515115 4.051605 20 H 2.644236 3.280349 3.632474 4.059628 3.512907 21 O 4.533721 4.534135 3.705748 3.347761 3.340081 22 O 4.533629 5.171737 4.844879 4.353941 3.486602 23 O 5.151502 4.511428 3.354532 3.457000 4.318707 6 7 8 9 10 6 C 0.000000 7 C 2.161291 0.000000 8 C 2.914737 1.410269 0.000000 9 C 3.754456 2.329477 1.486568 0.000000 10 C 2.826769 1.487828 2.329078 2.278910 0.000000 11 H 2.174142 3.264461 3.767329 5.082677 4.493641 12 H 3.394151 3.768565 3.265679 4.485304 5.089920 13 H 3.798818 3.665518 2.560755 2.945146 4.456155 14 H 3.296927 3.413862 2.902501 2.422428 3.342186 15 H 3.254123 4.277546 3.891712 3.967469 4.579563 16 H 1.102399 2.550785 3.659582 4.445216 2.949701 17 H 2.118846 3.881351 4.276105 4.561726 3.967825 18 H 2.155025 2.883848 3.398561 3.314325 2.416926 19 H 3.621278 2.235206 1.092212 2.248723 3.345307 20 H 2.418015 1.092750 2.233882 3.345504 2.246478 21 O 3.699703 2.359581 2.358917 1.409576 1.408808 22 O 3.377873 2.502161 3.537429 3.405971 1.220237 23 O 4.819408 3.538342 2.502124 1.220392 3.405495 11 12 13 14 15 11 H 0.000000 12 H 2.507855 0.000000 13 H 4.309236 2.516181 0.000000 14 H 4.937777 4.315075 2.489253 0.000000 15 H 4.483545 3.803871 2.595477 1.800582 0.000000 16 H 2.517794 4.310263 4.880158 4.172596 4.210348 17 H 3.809760 4.495900 4.216169 2.898290 2.259291 18 H 4.314941 4.934693 4.165897 2.291732 2.904790 19 H 3.886529 2.890796 2.500971 3.669243 4.437385 20 H 2.897426 3.893649 4.408217 4.435300 5.077777 21 O 5.407171 5.406822 4.099622 2.769114 4.393769 22 O 5.125720 6.115138 5.601548 4.197153 5.358220 23 O 6.099636 5.106609 3.089629 2.683396 4.287556 16 17 18 19 20 16 H 0.000000 17 H 2.591473 0.000000 18 H 2.490258 1.800176 0.000000 19 H 4.399201 5.073963 4.418137 0.000000 20 H 2.496639 4.434443 3.657798 2.694308 0.000000 21 O 4.095675 4.382211 2.749637 3.342086 3.340921 22 O 3.113732 4.311958 2.709556 4.530629 2.927057 23 O 5.582281 5.320786 4.154494 2.934291 4.533850 21 22 23 21 O 0.000000 22 O 2.233499 0.000000 23 O 2.233166 4.436306 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.298617 0.723705 -0.657844 2 6 0 2.311941 -0.671336 -0.669382 3 6 0 1.383749 -1.343705 0.124226 4 6 0 0.976568 -0.763754 1.434475 5 6 0 0.954912 0.757710 1.444092 6 6 0 1.352192 1.365203 0.142792 7 6 0 -0.297644 0.713446 -1.091887 8 6 0 -0.285834 -0.696697 -1.106661 9 6 0 -1.407907 -1.150453 -0.243560 10 6 0 -1.439459 1.128214 -0.232899 11 1 0 2.902219 1.291862 -1.380012 12 1 0 2.924790 -1.215797 -1.401758 13 1 0 1.232803 -2.429444 0.010831 14 1 0 -0.026174 -1.164464 1.746107 15 1 0 1.714944 -1.127033 2.203492 16 1 0 1.182348 2.450311 0.048038 17 1 0 1.676482 1.131841 2.223630 18 1 0 -0.060894 1.126996 1.752319 19 1 0 0.082669 -1.328438 -1.917854 20 1 0 0.052051 1.365608 -1.895941 21 8 0 -2.075036 -0.022064 0.274686 22 8 0 -1.920819 2.199184 0.099204 23 8 0 -1.849649 -2.236549 0.094990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207804 0.8818071 0.6761930 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6891481556 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001635 0.000018 -0.002405 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.503976424220E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9989 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 0.000142090 -0.001199414 -0.000172870 2 6 -0.000760125 0.000394430 0.000303435 3 6 0.001030856 0.000349890 -0.000937986 4 6 0.000036304 0.000175428 0.000334918 5 6 -0.000159402 -0.000323995 0.000191774 6 6 0.000074048 0.000013315 -0.000407574 7 6 -0.000901525 -0.000721040 0.000073124 8 6 -0.000628344 0.000874360 0.001824914 9 6 0.000405336 0.000203402 -0.000283334 10 6 -0.000068131 -0.000165482 -0.000271067 11 1 -0.000011082 -0.000147131 0.000066938 12 1 -0.000167730 0.000166211 0.000053705 13 1 0.000015733 0.000171961 0.000063870 14 1 -0.000153328 0.000152975 -0.000192552 15 1 0.000126199 0.000053208 0.000011606 16 1 -0.000143811 0.000045678 0.000151341 17 1 -0.000023869 -0.000070720 -0.000022585 18 1 -0.000023559 0.000004617 -0.000085006 19 1 -0.000037241 0.000011039 -0.000450099 20 1 -0.000112788 0.000038351 -0.000217595 21 8 0.000703800 0.000092148 -0.000066322 22 8 0.000413811 -0.000689369 0.000253857 23 8 0.000242757 0.000570138 -0.000222490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824914 RMS 0.000438720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001037288 RMS 0.000219108 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 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 --- -0.07467 0.00189 0.00581 0.01235 0.01462 Eigenvalues --- 0.01718 0.01765 0.01965 0.02252 0.02748 Eigenvalues --- 0.02938 0.03145 0.03647 0.03725 0.04021 Eigenvalues --- 0.04175 0.04417 0.05054 0.05211 0.05647 Eigenvalues --- 0.06086 0.06935 0.06969 0.07239 0.07409 Eigenvalues --- 0.08418 0.08505 0.08859 0.09036 0.10313 Eigenvalues --- 0.10820 0.11481 0.11694 0.13940 0.15661 Eigenvalues --- 0.16008 0.18364 0.21283 0.25002 0.25016 Eigenvalues --- 0.26557 0.29767 0.29940 0.31318 0.31379 Eigenvalues --- 0.31480 0.31754 0.32655 0.32726 0.33019 Eigenvalues --- 0.33162 0.33574 0.33824 0.34081 0.34190 Eigenvalues --- 0.34620 0.36651 0.41391 0.42388 0.48800 Eigenvalues --- 0.54875 0.97215 0.995391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 D8 D71 R17 1 0.48453 0.47815 -0.15457 0.14922 -0.14305 D5 D77 D17 D73 D67 1 -0.14039 -0.13366 -0.13140 -0.12721 0.12641 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03448 0.12138 -0.00062 -0.07467 2 R2 0.05650 -0.10491 0.00004 0.00189 3 R3 -0.00285 0.00577 0.00007 0.00581 4 R4 0.05535 -0.08329 0.00006 0.01235 5 R5 -0.00282 0.00517 -0.00011 0.01462 6 R6 0.03298 -0.01937 -0.00024 0.01718 7 R7 -0.35524 0.47815 -0.00001 0.01765 8 R8 0.00748 0.00031 -0.00005 0.01965 9 R9 0.00549 0.00190 0.00007 0.02252 10 R10 0.01362 -0.00183 0.00005 0.02748 11 R11 -0.00273 0.00233 0.00039 0.02938 12 R12 0.02853 -0.02056 -0.00012 0.03145 13 R13 -0.00311 0.00578 0.00021 0.03647 14 R14 -0.00137 -0.00633 -0.00001 0.03725 15 R15 -0.33753 0.48453 -0.00004 0.04021 16 R16 0.00739 -0.00390 -0.00030 0.04175 17 R17 0.07290 -0.14305 -0.00002 0.04417 18 R18 0.00498 -0.01236 -0.00008 0.05054 19 R19 0.01450 -0.00744 -0.00007 0.05211 20 R20 0.00333 -0.02051 0.00004 0.05647 21 R21 0.17253 0.11685 0.00020 0.06086 22 R22 0.01465 -0.01212 -0.00017 0.06935 23 R23 -0.00212 -0.02374 0.00017 0.06969 24 R24 0.00112 -0.01749 -0.00010 0.07239 25 R25 -0.00060 -0.02409 0.00003 0.07409 26 R26 0.00114 -0.01725 0.00008 0.08418 27 A1 -0.01791 0.00746 -0.00018 0.08505 28 A2 0.02820 -0.03035 0.00005 0.08859 29 A3 -0.00596 0.02120 0.00010 0.09036 30 A4 -0.01962 0.01437 -0.00006 0.10313 31 A5 0.02884 -0.03495 -0.00011 0.10820 32 A6 -0.00497 0.01946 0.00004 0.11481 33 A7 -0.04175 0.03283 -0.00001 0.11694 34 A8 0.03071 -0.01907 0.00010 0.13940 35 A9 -0.01818 0.01551 -0.00004 0.15661 36 A10 0.09680 -0.06808 -0.00015 0.16008 37 A11 -0.00583 0.00288 0.00022 0.18364 38 A12 0.04058 -0.04376 0.00014 0.21283 39 A13 -0.02754 0.01916 -0.00007 0.25002 40 A14 0.00954 0.02537 -0.00007 0.25016 41 A15 0.00610 -0.02749 0.00011 0.26557 42 A16 0.00767 0.00701 -0.00004 0.29767 43 A17 0.00808 -0.01732 0.00023 0.29940 44 A18 -0.00234 -0.01028 0.00001 0.31318 45 A19 -0.01090 0.01859 0.00001 0.31379 46 A20 0.00365 -0.02520 0.00015 0.31480 47 A21 0.00162 0.01013 -0.00050 0.31754 48 A22 0.00383 -0.01618 0.00010 0.32655 49 A23 -0.00264 -0.00130 0.00019 0.32726 50 A24 0.00568 0.01253 0.00041 0.33019 51 A25 -0.04254 0.04404 -0.00025 0.33162 52 A26 0.04665 -0.03533 0.00003 0.33574 53 A27 -0.01830 0.01240 0.00019 0.33824 54 A28 0.08373 -0.09572 -0.00007 0.34081 55 A29 -0.00341 0.01102 0.00023 0.34190 56 A30 0.03052 -0.03877 -0.00027 0.34620 57 A31 -0.01514 0.03395 0.00079 0.36651 58 A32 0.03236 -0.03779 -0.00013 0.41391 59 A33 0.14964 -0.11834 0.00073 0.42388 60 A34 -0.01493 0.01383 0.00203 0.48800 61 A35 -0.05010 0.04050 0.00001 0.54875 62 A36 -0.02671 0.01220 -0.00003 0.97215 63 A37 0.03189 -0.04975 0.00111 0.99539 64 A38 0.00933 -0.03338 0.000001000.00000 65 A39 0.13061 -0.05278 0.000001000.00000 66 A40 -0.00831 0.01560 0.000001000.00000 67 A41 0.01053 -0.03904 0.000001000.00000 68 A42 -0.06241 0.03732 0.000001000.00000 69 A43 0.02238 -0.00494 0.000001000.00000 70 A44 -0.01940 0.01504 0.000001000.00000 71 A45 0.12076 -0.05900 0.000001000.00000 72 A46 0.00542 -0.00167 0.000001000.00000 73 A47 0.00256 0.00158 0.000001000.00000 74 A48 -0.00797 0.00011 0.000001000.00000 75 A49 0.00843 -0.00373 0.000001000.00000 76 A50 0.00129 0.00495 0.000001000.00000 77 A51 -0.00974 -0.00083 0.000001000.00000 78 A52 -0.11326 0.06866 0.000001000.00000 79 A53 0.00956 -0.02232 0.000001000.00000 80 D1 -0.01120 0.02689 0.000001000.00000 81 D2 0.01649 0.02143 0.000001000.00000 82 D3 -0.03875 0.03575 0.000001000.00000 83 D4 -0.01106 0.03029 0.000001000.00000 84 D5 0.14559 -0.14039 0.000001000.00000 85 D6 0.02812 -0.01598 0.000001000.00000 86 D7 -0.03308 0.04896 0.000001000.00000 87 D8 0.17674 -0.15457 0.000001000.00000 88 D9 0.05927 -0.03015 0.000001000.00000 89 D10 -0.00193 0.03478 0.000001000.00000 90 D11 -0.15099 0.11368 0.000001000.00000 91 D12 -0.02742 0.02890 0.000001000.00000 92 D13 0.03597 -0.03155 0.000001000.00000 93 D14 -0.18217 0.12462 0.000001000.00000 94 D15 -0.05859 0.03983 0.000001000.00000 95 D16 0.00480 -0.02062 0.000001000.00000 96 D17 0.16726 -0.13140 0.000001000.00000 97 D18 0.16432 -0.08821 0.000001000.00000 98 D19 0.16992 -0.10261 0.000001000.00000 99 D20 0.08364 -0.07650 0.000001000.00000 100 D21 0.08070 -0.03331 0.000001000.00000 101 D22 0.08630 -0.04771 0.000001000.00000 102 D23 -0.01364 0.00979 0.000001000.00000 103 D24 -0.01657 0.05297 0.000001000.00000 104 D25 -0.01098 0.03857 0.000001000.00000 105 D26 -0.00931 -0.02437 0.000001000.00000 106 D27 -0.01338 -0.01338 0.000001000.00000 107 D28 -0.01833 -0.01619 0.000001000.00000 108 D29 -0.02992 -0.00573 0.000001000.00000 109 D30 -0.03399 0.00526 0.000001000.00000 110 D31 -0.03894 0.00245 0.000001000.00000 111 D32 -0.00175 -0.03089 0.000001000.00000 112 D33 -0.00583 -0.01990 0.000001000.00000 113 D34 -0.01077 -0.02271 0.000001000.00000 114 D35 -0.03396 0.01883 0.000001000.00000 115 D36 -0.03431 0.04489 0.000001000.00000 116 D37 -0.04419 0.03861 0.000001000.00000 117 D38 -0.03216 -0.03410 0.000001000.00000 118 D39 -0.03252 -0.00804 0.000001000.00000 119 D40 -0.04240 -0.01432 0.000001000.00000 120 D41 -0.03835 -0.01568 0.000001000.00000 121 D42 -0.03870 0.01038 0.000001000.00000 122 D43 -0.04858 0.00409 0.000001000.00000 123 D44 0.04796 -0.05882 0.000001000.00000 124 D45 0.02494 -0.01078 0.000001000.00000 125 D46 0.03722 -0.03348 0.000001000.00000 126 D47 -0.11525 0.10566 0.000001000.00000 127 D48 -0.02098 0.01793 0.000001000.00000 128 D49 0.05818 -0.07493 0.000001000.00000 129 D50 -0.11479 0.07442 0.000001000.00000 130 D51 -0.02052 -0.01331 0.000001000.00000 131 D52 0.05864 -0.10617 0.000001000.00000 132 D53 -0.10729 0.07960 0.000001000.00000 133 D54 -0.01303 -0.00813 0.000001000.00000 134 D55 0.06614 -0.10100 0.000001000.00000 135 D56 -0.00342 -0.02277 0.000001000.00000 136 D57 -0.01128 -0.01248 0.000001000.00000 137 D58 -0.00527 -0.02754 0.000001000.00000 138 D59 0.01566 -0.04409 0.000001000.00000 139 D60 0.00780 -0.03379 0.000001000.00000 140 D61 0.01381 -0.04886 0.000001000.00000 141 D62 -0.00917 -0.02210 0.000001000.00000 142 D63 -0.01703 -0.01180 0.000001000.00000 143 D64 -0.01102 -0.02687 0.000001000.00000 144 D65 0.00604 0.03376 0.000001000.00000 145 D66 0.02605 -0.01754 0.000001000.00000 146 D67 -0.16333 0.12641 0.000001000.00000 147 D68 -0.01792 0.05656 0.000001000.00000 148 D69 0.00209 0.00526 0.000001000.00000 149 D70 -0.02422 0.02099 0.000001000.00000 150 D71 -0.18729 0.14922 0.000001000.00000 151 D72 0.16790 -0.07591 0.000001000.00000 152 D73 0.18791 -0.12721 0.000001000.00000 153 D74 0.16160 -0.11147 0.000001000.00000 154 D75 -0.00147 0.01675 0.000001000.00000 155 D76 0.00237 -0.08156 0.000001000.00000 156 D77 0.00512 -0.13366 0.000001000.00000 157 D78 -0.00589 -0.05530 0.000001000.00000 158 D79 -0.00314 -0.10739 0.000001000.00000 159 D80 -0.18767 0.07816 0.000001000.00000 160 D81 -0.18492 0.02607 0.000001000.00000 161 D82 0.03829 -0.01611 0.000001000.00000 162 D83 0.03193 -0.03113 0.000001000.00000 163 D84 0.00243 0.04645 0.000001000.00000 164 D85 -0.00393 0.03144 0.000001000.00000 165 D86 0.02807 -0.01391 0.000001000.00000 166 D87 0.02171 -0.02892 0.000001000.00000 167 D88 0.19412 -0.09554 0.000001000.00000 168 D89 0.18776 -0.11055 0.000001000.00000 169 D90 -0.00392 0.00272 0.000001000.00000 170 D91 0.01318 -0.04123 0.000001000.00000 171 D92 0.08344 -0.08671 0.000001000.00000 172 D93 -0.00604 -0.08120 0.000001000.00000 173 D94 -0.00102 -0.06936 0.000001000.00000 174 D95 0.00708 0.08486 0.000001000.00000 175 D96 0.00496 0.12608 0.000001000.00000 RFO step: Lambda0=5.077494832D-06 Lambda=-3.39361296D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00265459 RMS(Int)= 0.00001005 Iteration 2 RMS(Cart)= 0.00000990 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63646 0.00104 0.00000 0.00388 0.00388 2.64033 R2 2.63768 -0.00023 0.00000 -0.00128 -0.00128 2.63640 R3 2.07755 0.00008 0.00000 0.00031 0.00031 2.07786 R4 2.63441 0.00103 0.00000 0.00273 0.00273 2.63714 R5 2.07732 0.00023 0.00000 0.00078 0.00078 2.07810 R6 2.81493 0.00011 0.00000 -0.00002 -0.00002 2.81491 R7 4.10606 -0.00033 0.00000 0.00262 0.00262 4.10868 R8 2.08254 0.00016 0.00000 0.00055 0.00055 2.08309 R9 2.87550 0.00058 0.00000 0.00167 0.00167 2.87717 R10 2.12388 0.00001 0.00000 0.00023 0.00023 2.12411 R11 2.12841 0.00004 0.00000 0.00011 0.00011 2.12851 R12 2.81579 0.00007 0.00000 0.00011 0.00011 2.81590 R13 2.12820 0.00000 0.00000 -0.00004 -0.00004 2.12816 R14 2.12394 0.00002 0.00000 -0.00008 -0.00008 2.12386 R15 4.08425 -0.00012 0.00000 0.00519 0.00519 4.08944 R16 2.08323 -0.00007 0.00000 -0.00014 -0.00014 2.08309 R17 2.66502 0.00099 0.00000 0.00063 0.00063 2.66565 R18 2.81159 0.00083 0.00000 0.00216 0.00217 2.81375 R19 2.06500 0.00012 0.00000 0.00015 0.00015 2.06515 R20 2.80921 0.00101 0.00000 0.00258 0.00258 2.81179 R21 5.48493 -0.00018 0.00000 0.00333 0.00333 5.48826 R22 2.06398 0.00015 0.00000 0.00026 0.00026 2.06424 R23 2.66371 0.00057 0.00000 0.00084 0.00084 2.66455 R24 2.30621 0.00063 0.00000 0.00043 0.00043 2.30664 R25 2.66226 0.00076 0.00000 0.00126 0.00126 2.66352 R26 2.30591 0.00077 0.00000 0.00058 0.00058 2.30649 A1 2.06097 0.00003 0.00000 -0.00003 -0.00003 2.06094 A2 2.10142 0.00011 0.00000 0.00069 0.00069 2.10211 A3 2.10778 -0.00013 0.00000 -0.00057 -0.00057 2.10721 A4 2.06145 -0.00018 0.00000 -0.00009 -0.00009 2.06136 A5 2.10144 0.00013 0.00000 -0.00005 -0.00005 2.10139 A6 2.10782 0.00004 0.00000 -0.00006 -0.00005 2.10777 A7 2.08858 -0.00014 0.00000 -0.00087 -0.00087 2.08771 A8 1.61631 0.00001 0.00000 -0.00028 -0.00028 1.61603 A9 2.10342 0.00007 0.00000 0.00061 0.00061 2.10403 A10 1.74397 0.00002 0.00000 -0.00008 -0.00008 1.74389 A11 2.02266 0.00004 0.00000 0.00007 0.00007 2.02273 A12 1.70100 0.00005 0.00000 0.00087 0.00087 1.70187 A13 1.98094 -0.00004 0.00000 0.00000 0.00000 1.98093 A14 1.92726 -0.00011 0.00000 -0.00134 -0.00134 1.92592 A15 1.87109 0.00008 0.00000 -0.00004 -0.00004 1.87105 A16 1.91988 0.00009 0.00000 0.00155 0.00155 1.92143 A17 1.90447 0.00003 0.00000 0.00017 0.00017 1.90464 A18 1.85520 -0.00005 0.00000 -0.00040 -0.00040 1.85480 A19 1.98050 0.00021 0.00000 0.00099 0.00099 1.98149 A20 1.90437 0.00002 0.00000 0.00047 0.00047 1.90484 A21 1.92103 -0.00009 0.00000 -0.00050 -0.00050 1.92053 A22 1.87364 -0.00010 0.00000 -0.00012 -0.00012 1.87352 A23 1.92465 -0.00010 0.00000 -0.00096 -0.00096 1.92369 A24 1.85469 0.00005 0.00000 0.00011 0.00010 1.85480 A25 2.08788 0.00005 0.00000 0.00097 0.00097 2.08885 A26 1.62214 0.00010 0.00000 -0.00050 -0.00050 1.62164 A27 2.10313 -0.00016 0.00000 -0.00121 -0.00121 2.10192 A28 1.74409 -0.00009 0.00000 -0.00122 -0.00122 1.74287 A29 2.02116 0.00007 0.00000 0.00084 0.00084 2.02200 A30 1.70128 0.00006 0.00000 0.00016 0.00016 1.70144 A31 1.87667 -0.00001 0.00000 -0.00118 -0.00118 1.87549 A32 1.74360 -0.00002 0.00000 -0.00255 -0.00255 1.74105 A33 1.56688 0.00000 0.00000 -0.00006 -0.00006 1.56682 A34 1.86630 -0.00007 0.00000 0.00005 0.00005 1.86635 A35 2.19736 0.00006 0.00000 0.00038 0.00038 2.19774 A36 2.09905 0.00004 0.00000 0.00148 0.00148 2.10053 A37 1.87365 0.00006 0.00000 0.00151 0.00151 1.87516 A38 1.73168 0.00008 0.00000 0.00151 0.00151 1.73319 A39 1.56005 0.00010 0.00000 0.00113 0.00113 1.56118 A40 1.86796 -0.00003 0.00000 -0.00020 -0.00020 1.86776 A41 1.72298 0.00003 0.00000 0.00232 0.00232 1.72530 A42 2.20057 -0.00007 0.00000 -0.00063 -0.00063 2.19994 A43 0.98565 0.00006 0.00000 0.00205 0.00205 0.98771 A44 2.10520 -0.00003 0.00000 -0.00126 -0.00126 2.10394 A45 2.22255 0.00012 0.00000 -0.00058 -0.00057 2.22198 A46 1.90324 -0.00004 0.00000 0.00021 0.00021 1.90345 A47 2.35453 -0.00003 0.00000 -0.00019 -0.00019 2.35434 A48 2.02541 0.00007 0.00000 -0.00002 -0.00002 2.02539 A49 1.90352 0.00002 0.00000 0.00017 0.00016 1.90368 A50 2.35258 0.00002 0.00000 0.00037 0.00036 2.35294 A51 2.02705 -0.00005 0.00000 -0.00047 -0.00048 2.02656 A52 1.31794 0.00000 0.00000 -0.00050 -0.00050 1.31744 A53 1.88350 0.00011 0.00000 -0.00011 -0.00011 1.88338 D1 -0.00537 0.00005 0.00000 0.00160 0.00160 -0.00377 D2 2.96847 0.00003 0.00000 0.00030 0.00030 2.96877 D3 -2.97563 0.00001 0.00000 0.00110 0.00110 -2.97454 D4 -0.00180 -0.00001 0.00000 -0.00021 -0.00021 -0.00200 D5 0.60537 0.00000 0.00000 -0.00292 -0.00292 0.60245 D6 -1.19530 0.00003 0.00000 -0.00138 -0.00138 -1.19667 D7 -2.94859 -0.00008 0.00000 -0.00106 -0.00106 -2.94965 D8 -2.70820 0.00006 0.00000 -0.00228 -0.00228 -2.71049 D9 1.77432 0.00009 0.00000 -0.00074 -0.00074 1.77358 D10 0.02103 -0.00001 0.00000 -0.00043 -0.00043 0.02060 D11 -0.60030 -0.00007 0.00000 -0.00085 -0.00085 -0.60116 D12 1.19688 -0.00007 0.00000 -0.00127 -0.00127 1.19561 D13 2.94634 0.00001 0.00000 -0.00033 -0.00033 2.94601 D14 2.70968 -0.00006 0.00000 0.00046 0.00046 2.71014 D15 -1.77632 -0.00005 0.00000 0.00004 0.00004 -1.77628 D16 -0.02686 0.00002 0.00000 0.00099 0.00099 -0.02588 D17 0.58002 0.00004 0.00000 0.00146 0.00146 0.58148 D18 2.74507 0.00005 0.00000 0.00246 0.00246 2.74753 D19 -1.52422 -0.00002 0.00000 0.00127 0.00127 -1.52295 D20 -1.14418 0.00005 0.00000 0.00207 0.00207 -1.14211 D21 1.02087 0.00006 0.00000 0.00307 0.00307 1.02394 D22 3.03476 -0.00001 0.00000 0.00188 0.00188 3.03665 D23 -2.94851 -0.00002 0.00000 0.00109 0.00109 -2.94741 D24 -0.78345 -0.00002 0.00000 0.00209 0.00209 -0.78136 D25 1.23044 -0.00009 0.00000 0.00091 0.00091 1.23134 D26 -1.03804 0.00008 0.00000 0.00113 0.00113 -1.03691 D27 -2.97870 0.00006 0.00000 0.00030 0.00030 -2.97840 D28 1.19352 0.00006 0.00000 0.00124 0.00124 1.19476 D29 1.06906 -0.00005 0.00000 0.00016 0.00016 1.06922 D30 -0.87160 -0.00007 0.00000 -0.00067 -0.00067 -0.87228 D31 -2.98257 -0.00007 0.00000 0.00027 0.00027 -2.98229 D32 3.12911 0.00000 0.00000 0.00044 0.00044 3.12955 D33 1.18844 -0.00002 0.00000 -0.00039 -0.00039 1.18806 D34 -0.92252 -0.00002 0.00000 0.00056 0.00056 -0.92196 D35 -0.00521 -0.00005 0.00000 -0.00291 -0.00291 -0.00812 D36 -2.09338 -0.00007 0.00000 -0.00372 -0.00372 -2.09710 D37 2.16098 -0.00009 0.00000 -0.00383 -0.00383 2.15715 D38 -2.17426 0.00005 0.00000 -0.00234 -0.00234 -2.17660 D39 2.02075 0.00003 0.00000 -0.00315 -0.00315 2.01760 D40 -0.00807 0.00001 0.00000 -0.00327 -0.00327 -0.01134 D41 2.08008 0.00005 0.00000 -0.00284 -0.00284 2.07724 D42 -0.00809 0.00002 0.00000 -0.00365 -0.00365 -0.01174 D43 -2.03692 0.00000 0.00000 -0.00376 -0.00376 -2.04068 D44 -0.70671 0.00001 0.00000 -0.00176 -0.00175 -0.70847 D45 1.49308 -0.00006 0.00000 -0.00161 -0.00160 1.49148 D46 -2.73055 0.00000 0.00000 -0.00081 -0.00081 -2.73136 D47 -0.57357 -0.00012 0.00000 0.00309 0.00310 -0.57047 D48 1.15740 -0.00004 0.00000 0.00202 0.00202 1.15943 D49 2.96168 0.00001 0.00000 0.00180 0.00180 2.96348 D50 1.53204 -0.00003 0.00000 0.00421 0.00421 1.53625 D51 -3.02018 0.00005 0.00000 0.00314 0.00314 -3.01704 D52 -1.21590 0.00010 0.00000 0.00291 0.00291 -1.21299 D53 -2.73779 -0.00008 0.00000 0.00377 0.00377 -2.73402 D54 -1.00682 0.00000 0.00000 0.00269 0.00270 -1.00413 D55 0.79745 0.00005 0.00000 0.00247 0.00247 0.79992 D56 1.03439 0.00018 0.00000 0.00149 0.00149 1.03588 D57 2.97896 0.00009 0.00000 0.00015 0.00015 2.97910 D58 -1.19712 0.00012 0.00000 0.00139 0.00139 -1.19573 D59 -1.07337 0.00012 0.00000 0.00082 0.00082 -1.07255 D60 0.87120 0.00002 0.00000 -0.00053 -0.00053 0.87067 D61 2.97831 0.00006 0.00000 0.00071 0.00071 2.97902 D62 -3.13195 0.00005 0.00000 0.00019 0.00019 -3.13176 D63 -1.18738 -0.00005 0.00000 -0.00116 -0.00116 -1.18854 D64 0.91973 -0.00001 0.00000 0.00008 0.00008 0.91981 D65 0.00125 0.00003 0.00000 -0.00061 -0.00061 0.00064 D66 1.84670 0.00013 0.00000 0.00162 0.00162 1.84832 D67 -1.78499 -0.00013 0.00000 -0.00304 -0.00304 -1.78803 D68 -1.85814 0.00009 0.00000 0.00272 0.00272 -1.85542 D69 -0.01270 0.00019 0.00000 0.00496 0.00496 -0.00774 D70 -1.01612 0.00012 0.00000 0.00219 0.00219 -1.01392 D71 2.63880 -0.00007 0.00000 0.00029 0.00029 2.63909 D72 1.79747 0.00005 0.00000 -0.00147 -0.00147 1.79600 D73 -2.64027 0.00015 0.00000 0.00077 0.00077 -2.63950 D74 2.63950 0.00008 0.00000 -0.00199 -0.00199 2.63750 D75 0.01123 -0.00011 0.00000 -0.00389 -0.00389 0.00733 D76 -1.93151 -0.00010 0.00000 -0.00355 -0.00355 -1.93507 D77 1.22012 -0.00015 0.00000 -0.01269 -0.01269 1.20743 D78 0.02116 -0.00014 0.00000 -0.00583 -0.00584 0.01532 D79 -3.11039 -0.00020 0.00000 -0.01497 -0.01497 -3.12537 D80 2.68346 -0.00009 0.00000 -0.00228 -0.00228 2.68118 D81 -0.44809 -0.00015 0.00000 -0.01142 -0.01142 -0.45951 D82 1.94549 -0.00009 0.00000 -0.00036 -0.00036 1.94513 D83 -1.19421 -0.00007 0.00000 0.00232 0.00233 -1.19188 D84 0.00032 -0.00018 0.00000 -0.00254 -0.00254 -0.00222 D85 -3.13938 -0.00016 0.00000 0.00015 0.00015 -3.13924 D86 1.55841 -0.00011 0.00000 0.00111 0.00111 1.55952 D87 -1.58129 -0.00009 0.00000 0.00380 0.00379 -1.57750 D88 -2.68340 0.00007 0.00000 0.00162 0.00162 -2.68178 D89 0.46008 0.00009 0.00000 0.00431 0.00431 0.46439 D90 -1.24291 0.00002 0.00000 0.00189 0.00189 -1.24102 D91 -3.07025 0.00008 0.00000 0.00365 0.00365 -3.06660 D92 1.37601 0.00013 0.00000 0.00382 0.00382 1.37983 D93 0.01297 0.00009 0.00000 -0.00113 -0.00113 0.01184 D94 -3.13011 0.00008 0.00000 -0.00325 -0.00325 -3.13336 D95 -0.02092 0.00002 0.00000 0.00424 0.00424 -0.01669 D96 3.11273 0.00007 0.00000 0.01146 0.01146 3.12419 Item Value Threshold Converged? Maximum Force 0.001037 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.024809 0.001800 NO RMS Displacement 0.002654 0.001200 NO Predicted change in Energy=-1.444932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126500 -1.482515 1.318096 2 6 0 0.170881 -0.086042 1.309709 3 6 0 1.414377 0.531391 1.168421 4 6 0 2.621958 -0.098852 1.771252 5 6 0 2.576058 -1.620692 1.772249 6 6 0 1.327651 -2.178615 1.180102 7 6 0 1.581356 -1.553614 -0.876123 8 6 0 1.626370 -0.143777 -0.887408 9 6 0 3.043181 0.244726 -1.123330 10 6 0 2.970171 -2.033810 -1.116229 11 1 0 -0.837256 -2.009581 1.269095 12 1 0 -0.757905 0.499908 1.252096 13 1 0 1.483420 1.613944 0.972382 14 1 0 3.551166 0.259053 1.249792 15 1 0 2.694592 0.268906 2.833404 16 1 0 1.325218 -3.266186 1.000365 17 1 0 2.638881 -1.991290 2.833842 18 1 0 3.476241 -2.033470 1.240807 19 1 0 0.811873 0.523034 -1.179279 20 1 0 0.726318 -2.170105 -1.164436 21 8 0 3.825954 -0.921525 -1.246928 22 8 0 3.495393 -3.130759 -1.219043 23 8 0 3.640736 1.304380 -1.223198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397204 0.000000 3 C 2.395172 1.395517 0.000000 4 C 2.889149 2.494186 1.489585 0.000000 5 C 2.495131 2.890323 2.519042 1.522533 0.000000 6 C 1.395120 2.394531 2.711419 2.519941 1.490113 7 C 2.633678 2.986816 2.924943 3.194961 2.829806 8 C 2.984306 2.636116 2.174219 2.839311 3.186999 9 C 4.177434 3.778782 2.826182 2.945178 3.475969 10 C 3.783693 4.185092 3.770992 3.493259 2.944367 11 H 1.099557 2.172094 3.396546 3.983617 3.472047 12 H 2.171757 1.099682 2.174120 3.471528 3.985324 13 H 3.398354 2.174052 1.102324 2.206384 3.506638 14 H 3.842664 3.398383 2.155611 1.124031 2.181110 15 H 3.458140 2.969302 2.116605 1.126361 2.170410 16 H 2.172409 3.397279 3.802340 3.508249 2.206368 17 H 2.977984 3.470443 3.261435 2.170416 1.126174 18 H 3.395628 3.837008 3.291662 2.180348 1.123898 19 H 3.275492 2.641384 2.423794 3.516928 4.052089 20 H 2.644907 3.282259 3.635070 4.062242 3.513903 21 O 4.536521 4.538059 3.709526 3.351986 3.341632 22 O 4.528048 5.168875 4.841690 4.347092 3.474666 23 O 5.155077 4.515394 3.357682 3.460303 4.319987 6 7 8 9 10 6 C 0.000000 7 C 2.164037 0.000000 8 C 2.916230 1.410600 0.000000 9 C 3.757848 2.330680 1.487934 0.000000 10 C 2.827009 1.488975 2.330318 2.279716 0.000000 11 H 2.173319 3.264897 3.768446 5.085606 4.492979 12 H 3.395469 3.770731 3.267503 4.489546 5.091880 13 H 3.801436 3.668785 2.562974 2.949511 4.458568 14 H 3.300167 3.418395 2.904262 2.426924 3.345569 15 H 3.254581 4.280357 3.893051 3.972133 4.580179 16 H 1.102326 2.553374 3.661123 4.448368 2.950355 17 H 2.118789 3.882494 4.276235 4.563160 3.964167 18 H 2.154343 2.881362 3.394446 3.311625 2.410753 19 H 3.623757 2.235280 1.092351 2.249294 3.346591 20 H 2.420441 1.092830 2.234467 3.346783 2.248505 21 O 3.703008 2.361197 2.360576 1.410018 1.409476 22 O 3.370694 2.503701 3.539109 3.406986 1.220544 23 O 4.822599 3.539722 2.503514 1.220619 3.406553 11 12 13 14 15 11 H 0.000000 12 H 2.510801 0.000000 13 H 4.313179 2.518502 0.000000 14 H 4.940175 4.315798 2.487621 0.000000 15 H 4.484698 3.804422 2.596048 1.800456 0.000000 16 H 2.515465 4.311175 4.882774 4.176647 4.210950 17 H 3.812124 4.499571 4.218748 2.899228 2.260883 18 H 4.313656 4.934179 4.164975 2.293765 2.906591 19 H 3.889512 2.894188 2.504137 3.670667 4.439689 20 H 2.897000 3.895063 4.411147 4.439491 5.079922 21 O 5.409229 5.410855 4.103828 2.775407 4.398433 22 O 5.120519 6.113821 5.600230 4.193934 5.349890 23 O 6.102972 5.110997 3.093608 2.686338 4.292250 16 17 18 19 20 16 H 0.000000 17 H 2.590890 0.000000 18 H 2.490844 1.800197 0.000000 19 H 4.401427 5.075916 4.414905 0.000000 20 H 2.499287 4.435775 3.655947 2.694539 0.000000 21 O 4.098956 4.382490 2.747280 3.343054 3.342679 22 O 3.107051 4.296263 2.693561 4.533549 2.931486 23 O 5.585332 5.322098 4.152062 2.935113 4.535342 21 22 23 21 O 0.000000 22 O 2.234002 0.000000 23 O 2.233724 4.437522 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.300817 0.718740 -0.658384 2 6 0 2.312368 -0.678393 -0.666342 3 6 0 1.381101 -1.348110 0.128447 4 6 0 0.974353 -0.763720 1.436846 5 6 0 0.954140 0.758670 1.441746 6 6 0 1.355741 1.363165 0.140310 7 6 0 -0.296168 0.711442 -1.096423 8 6 0 -0.286704 -0.699093 -1.106232 9 6 0 -1.413264 -1.148059 -0.244120 10 6 0 -1.436508 1.131524 -0.236074 11 1 0 2.905282 1.284994 -1.381574 12 1 0 2.924908 -1.225679 -1.397485 13 1 0 1.228120 -2.434156 0.017911 14 1 0 -0.028497 -1.164173 1.748898 15 1 0 1.712249 -1.125522 2.207103 16 1 0 1.188908 2.448398 0.042546 17 1 0 1.672959 1.134965 2.222752 18 1 0 -0.062647 1.129334 1.744893 19 1 0 0.079648 -1.333825 -1.916252 20 1 0 0.056375 1.360574 -1.901791 21 8 0 -2.078206 -0.016397 0.270998 22 8 0 -1.907976 2.204821 0.103747 23 8 0 -1.857888 -2.232413 0.097050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197087 0.8815310 0.6758578 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5792991772 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000647 0.000210 0.001371 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.504053457346E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9989 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 0.000265742 0.000924200 -0.000144536 2 6 0.000700689 -0.000391171 -0.000156983 3 6 -0.000900613 -0.000784748 -0.000433822 4 6 -0.000146838 -0.000247119 0.000178005 5 6 -0.000122824 0.000188099 0.000053413 6 6 0.000041420 0.000233257 -0.000057580 7 6 0.000202828 0.000086131 -0.000271668 8 6 0.000335460 0.000120173 0.000906956 9 6 0.000099527 -0.000119478 0.000221466 10 6 -0.000215425 0.000099931 0.000243197 11 1 0.000057333 0.000112045 0.000072802 12 1 0.000179379 -0.000090511 0.000066544 13 1 -0.000099953 -0.000137785 0.000056089 14 1 -0.000170503 -0.000104311 -0.000179074 15 1 0.000104575 -0.000039379 -0.000024521 16 1 0.000028125 -0.000004458 0.000093110 17 1 -0.000031923 0.000032813 -0.000032465 18 1 0.000081030 0.000014708 0.000018092 19 1 0.000036259 -0.000015635 -0.000199064 20 1 0.000083219 0.000075820 -0.000083126 21 8 -0.000340621 0.000052275 -0.000011269 22 8 -0.000043693 0.000039415 -0.000053697 23 8 -0.000143193 -0.000044271 -0.000261868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924200 RMS 0.000274446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001038675 RMS 0.000143406 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07291 -0.00429 0.00443 0.01304 0.01466 Eigenvalues --- 0.01609 0.01769 0.01960 0.02259 0.02725 Eigenvalues --- 0.02820 0.03119 0.03611 0.03727 0.04021 Eigenvalues --- 0.04175 0.04456 0.05052 0.05226 0.05647 Eigenvalues --- 0.06062 0.06919 0.06950 0.07235 0.07406 Eigenvalues --- 0.08416 0.08541 0.08875 0.09048 0.10319 Eigenvalues --- 0.10824 0.11487 0.11687 0.13940 0.15668 Eigenvalues --- 0.16024 0.18410 0.21303 0.25002 0.25024 Eigenvalues --- 0.26564 0.29772 0.29935 0.31318 0.31380 Eigenvalues --- 0.31479 0.31906 0.32657 0.32741 0.33063 Eigenvalues --- 0.33213 0.33576 0.33832 0.34083 0.34221 Eigenvalues --- 0.34658 0.37081 0.41390 0.42546 0.50233 Eigenvalues --- 0.55534 0.97215 0.996701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 D71 D8 R17 1 0.47929 0.47567 0.15827 -0.15021 -0.14430 D17 D5 D67 D89 D14 1 -0.13966 -0.13762 0.13647 -0.13534 0.12525 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03509 0.10982 -0.00027 -0.07291 2 R2 0.05679 -0.10532 0.00010 -0.00429 3 R3 -0.00290 0.00449 -0.00012 0.00443 4 R4 0.05493 -0.09534 0.00012 0.01304 5 R5 -0.00294 0.00268 -0.00011 0.01466 6 R6 0.03298 -0.01997 -0.00006 0.01609 7 R7 -0.35583 0.47567 0.00001 0.01769 8 R8 0.00741 -0.00172 -0.00003 0.01960 9 R9 0.00523 -0.00377 -0.00001 0.02259 10 R10 0.01359 -0.00262 -0.00011 0.02725 11 R11 -0.00275 0.00154 -0.00001 0.02820 12 R12 0.02854 -0.02312 -0.00007 0.03119 13 R13 -0.00311 0.00513 0.00013 0.03611 14 R14 -0.00136 -0.00546 -0.00005 0.03727 15 R15 -0.33851 0.47929 0.00002 0.04021 16 R16 0.00742 -0.00391 -0.00017 0.04175 17 R17 0.07287 -0.14430 -0.00013 0.04456 18 R18 0.00463 -0.01677 0.00001 0.05052 19 R19 0.01449 -0.00824 -0.00011 0.05226 20 R20 0.00301 -0.02463 0.00008 0.05647 21 R21 0.17158 0.09612 0.00017 0.06062 22 R22 0.01462 -0.01200 -0.00016 0.06919 23 R23 -0.00223 -0.02488 0.00011 0.06950 24 R24 0.00106 -0.01803 -0.00009 0.07235 25 R25 -0.00084 -0.02557 0.00005 0.07406 26 R26 0.00105 -0.01771 0.00018 0.08416 27 A1 -0.01785 0.00881 -0.00007 0.08541 28 A2 0.02808 -0.03277 -0.00007 0.08875 29 A3 -0.00592 0.02254 -0.00006 0.09048 30 A4 -0.01963 0.01504 0.00006 0.10319 31 A5 0.02888 -0.03480 0.00004 0.10824 32 A6 -0.00494 0.01939 -0.00005 0.11487 33 A7 -0.04159 0.03616 0.00004 0.11687 34 A8 0.03079 -0.01936 0.00000 0.13940 35 A9 -0.01833 0.01430 -0.00008 0.15668 36 A10 0.09677 -0.07079 -0.00009 0.16024 37 A11 -0.00594 0.00268 -0.00016 0.18410 38 A12 0.04059 -0.04555 -0.00008 0.21303 39 A13 -0.02763 0.01984 -0.00007 0.25002 40 A14 0.00976 0.02552 0.00009 0.25024 41 A15 0.00622 -0.02585 0.00020 0.26564 42 A16 0.00746 0.00506 0.00003 0.29772 43 A17 0.00804 -0.01870 0.00008 0.29935 44 A18 -0.00231 -0.00933 -0.00001 0.31318 45 A19 -0.01100 0.01579 0.00007 0.31380 46 A20 0.00358 -0.02570 0.00000 0.31479 47 A21 0.00166 0.01041 0.00033 0.31906 48 A22 0.00381 -0.01550 -0.00002 0.32657 49 A23 -0.00250 0.00110 -0.00011 0.32741 50 A24 0.00569 0.01266 -0.00009 0.33063 51 A25 -0.04258 0.04269 0.00019 0.33213 52 A26 0.04677 -0.03525 0.00007 0.33576 53 A27 -0.01806 0.01429 -0.00001 0.33832 54 A28 0.08384 -0.09364 0.00003 0.34083 55 A29 -0.00347 0.00938 -0.00015 0.34221 56 A30 0.03054 -0.03869 0.00014 0.34658 57 A31 -0.01491 0.03320 -0.00065 0.37081 58 A32 0.03278 -0.03683 -0.00006 0.41390 59 A33 0.14952 -0.11638 -0.00031 0.42546 60 A34 -0.01482 0.01451 -0.00123 0.50233 61 A35 -0.04994 0.04046 -0.00092 0.55534 62 A36 -0.02658 0.00982 -0.00004 0.97215 63 A37 0.03168 -0.05135 -0.00010 0.99670 64 A38 0.00923 -0.03360 0.000001000.00000 65 A39 0.13059 -0.05910 0.000001000.00000 66 A40 -0.00844 0.01640 0.000001000.00000 67 A41 0.01016 -0.04251 0.000001000.00000 68 A42 -0.06274 0.03929 0.000001000.00000 69 A43 0.02218 -0.00724 0.000001000.00000 70 A44 -0.01957 0.01727 0.000001000.00000 71 A45 0.12100 -0.06036 0.000001000.00000 72 A46 0.00546 -0.00343 0.000001000.00000 73 A47 0.00254 0.00169 0.000001000.00000 74 A48 -0.00798 0.00184 0.000001000.00000 75 A49 0.00835 -0.00534 0.000001000.00000 76 A50 0.00126 0.00470 0.000001000.00000 77 A51 -0.00961 0.00066 0.000001000.00000 78 A52 -0.11309 0.07388 0.000001000.00000 79 A53 0.00956 -0.02075 0.000001000.00000 80 D1 -0.01141 0.02417 0.000001000.00000 81 D2 0.01650 0.02379 0.000001000.00000 82 D3 -0.03897 0.03108 0.000001000.00000 83 D4 -0.01106 0.03070 0.000001000.00000 84 D5 0.14609 -0.13762 0.000001000.00000 85 D6 0.02830 -0.01531 0.000001000.00000 86 D7 -0.03294 0.04908 0.000001000.00000 87 D8 0.17721 -0.15021 0.000001000.00000 88 D9 0.05941 -0.02789 0.000001000.00000 89 D10 -0.00182 0.03650 0.000001000.00000 90 D11 -0.15092 0.11939 0.000001000.00000 91 D12 -0.02737 0.03192 0.000001000.00000 92 D13 0.03609 -0.03101 0.000001000.00000 93 D14 -0.18234 0.12525 0.000001000.00000 94 D15 -0.05880 0.03778 0.000001000.00000 95 D16 0.00466 -0.02515 0.000001000.00000 96 D17 0.16700 -0.13966 0.000001000.00000 97 D18 0.16391 -0.09844 0.000001000.00000 98 D19 0.16969 -0.11068 0.000001000.00000 99 D20 0.08339 -0.08375 0.000001000.00000 100 D21 0.08030 -0.04253 0.000001000.00000 101 D22 0.08608 -0.05477 0.000001000.00000 102 D23 -0.01388 0.00614 0.000001000.00000 103 D24 -0.01698 0.04735 0.000001000.00000 104 D25 -0.01119 0.03512 0.000001000.00000 105 D26 -0.00946 -0.02705 0.000001000.00000 106 D27 -0.01340 -0.01616 0.000001000.00000 107 D28 -0.01848 -0.01986 0.000001000.00000 108 D29 -0.02997 -0.00544 0.000001000.00000 109 D30 -0.03390 0.00546 0.000001000.00000 110 D31 -0.03898 0.00176 0.000001000.00000 111 D32 -0.00181 -0.03203 0.000001000.00000 112 D33 -0.00574 -0.02114 0.000001000.00000 113 D34 -0.01083 -0.02483 0.000001000.00000 114 D35 -0.03354 0.02745 0.000001000.00000 115 D36 -0.03375 0.05486 0.000001000.00000 116 D37 -0.04362 0.04854 0.000001000.00000 117 D38 -0.03177 -0.02473 0.000001000.00000 118 D39 -0.03199 0.00267 0.000001000.00000 119 D40 -0.04185 -0.00364 0.000001000.00000 120 D41 -0.03787 -0.00552 0.000001000.00000 121 D42 -0.03809 0.02189 0.000001000.00000 122 D43 -0.04796 0.01557 0.000001000.00000 123 D44 0.04852 -0.05622 0.000001000.00000 124 D45 0.02538 -0.00857 0.000001000.00000 125 D46 0.03753 -0.03343 0.000001000.00000 126 D47 -0.11591 0.10159 0.000001000.00000 127 D48 -0.02130 0.01470 0.000001000.00000 128 D49 0.05800 -0.07751 0.000001000.00000 129 D50 -0.11561 0.06842 0.000001000.00000 130 D51 -0.02100 -0.01848 0.000001000.00000 131 D52 0.05830 -0.11069 0.000001000.00000 132 D53 -0.10805 0.07539 0.000001000.00000 133 D54 -0.01344 -0.01151 0.000001000.00000 134 D55 0.06586 -0.10372 0.000001000.00000 135 D56 -0.00371 -0.02696 0.000001000.00000 136 D57 -0.01121 -0.01581 0.000001000.00000 137 D58 -0.00553 -0.03242 0.000001000.00000 138 D59 0.01552 -0.04740 0.000001000.00000 139 D60 0.00802 -0.03625 0.000001000.00000 140 D61 0.01370 -0.05286 0.000001000.00000 141 D62 -0.00921 -0.02429 0.000001000.00000 142 D63 -0.01672 -0.01314 0.000001000.00000 143 D64 -0.01104 -0.02975 0.000001000.00000 144 D65 0.00611 0.03514 0.000001000.00000 145 D66 0.02590 -0.01679 0.000001000.00000 146 D67 -0.16280 0.13647 0.000001000.00000 147 D68 -0.01850 0.05694 0.000001000.00000 148 D69 0.00129 0.00501 0.000001000.00000 149 D70 -0.02466 0.02394 0.000001000.00000 150 D71 -0.18740 0.15827 0.000001000.00000 151 D72 0.16810 -0.07259 0.000001000.00000 152 D73 0.18789 -0.12452 0.000001000.00000 153 D74 0.16194 -0.10559 0.000001000.00000 154 D75 -0.00080 0.02875 0.000001000.00000 155 D76 0.00284 -0.08001 0.000001000.00000 156 D77 0.00698 -0.10572 0.000001000.00000 157 D78 -0.00496 -0.05400 0.000001000.00000 158 D79 -0.00082 -0.07971 0.000001000.00000 159 D80 -0.18752 0.07749 0.000001000.00000 160 D81 -0.18338 0.05178 0.000001000.00000 161 D82 0.03838 -0.01866 0.000001000.00000 162 D83 0.03162 -0.04889 0.000001000.00000 163 D84 0.00282 0.04553 0.000001000.00000 164 D85 -0.00394 0.01530 0.000001000.00000 165 D86 0.02790 -0.02022 0.000001000.00000 166 D87 0.02114 -0.05044 0.000001000.00000 167 D88 0.19398 -0.10511 0.000001000.00000 168 D89 0.18722 -0.13534 0.000001000.00000 169 D90 -0.00423 -0.00201 0.000001000.00000 170 D91 0.01263 -0.04898 0.000001000.00000 171 D92 0.08300 -0.09651 0.000001000.00000 172 D93 -0.00585 -0.07947 0.000001000.00000 173 D94 -0.00049 -0.05563 0.000001000.00000 174 D95 0.00648 0.08284 0.000001000.00000 175 D96 0.00321 0.10315 0.000001000.00000 RFO step: Lambda0=9.899898037D-07 Lambda=-4.29725583D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04535648 RMS(Int)= 0.00192634 Iteration 2 RMS(Cart)= 0.00233425 RMS(Int)= 0.00052792 Iteration 3 RMS(Cart)= 0.00000621 RMS(Int)= 0.00052790 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64033 -0.00094 0.00000 -0.02259 -0.02204 2.61830 R2 2.63640 -0.00020 0.00000 -0.00547 -0.00527 2.63113 R3 2.07786 -0.00011 0.00000 -0.00241 -0.00241 2.07545 R4 2.63714 -0.00104 0.00000 -0.03552 -0.03519 2.60195 R5 2.07810 -0.00020 0.00000 -0.00686 -0.00686 2.07123 R6 2.81491 -0.00001 0.00000 0.00096 0.00103 2.81593 R7 4.10868 -0.00039 0.00000 -0.06691 -0.06680 4.04188 R8 2.08309 -0.00015 0.00000 -0.00477 -0.00477 2.07832 R9 2.87717 -0.00047 0.00000 -0.01657 -0.01668 2.86049 R10 2.12411 -0.00003 0.00000 -0.00206 -0.00153 2.12258 R11 2.12851 -0.00003 0.00000 -0.00089 -0.00089 2.12762 R12 2.81590 -0.00024 0.00000 -0.00576 -0.00578 2.81012 R13 2.12816 -0.00004 0.00000 -0.00294 -0.00294 2.12522 R14 2.12386 0.00005 0.00000 0.00294 0.00294 2.12680 R15 4.08944 -0.00009 0.00000 0.09323 0.09308 4.18252 R16 2.08309 -0.00001 0.00000 0.00093 0.00093 2.08402 R17 2.66565 -0.00033 0.00000 -0.01355 -0.01359 2.65206 R18 2.81375 -0.00043 0.00000 -0.02403 -0.02412 2.78963 R19 2.06515 -0.00009 0.00000 -0.00534 -0.00534 2.05981 R20 2.81179 -0.00023 0.00000 -0.00745 -0.00712 2.80467 R21 5.48826 -0.00018 0.00000 0.10330 0.10287 5.59113 R22 2.06424 0.00002 0.00000 0.00141 0.00141 2.06565 R23 2.66455 -0.00021 0.00000 -0.00961 -0.00980 2.65475 R24 2.30664 -0.00009 0.00000 -0.00255 -0.00255 2.30409 R25 2.66352 -0.00014 0.00000 -0.00390 -0.00437 2.65916 R26 2.30649 -0.00005 0.00000 -0.00150 -0.00150 2.30499 A1 2.06094 0.00009 0.00000 0.00869 0.00833 2.06927 A2 2.10211 -0.00012 0.00000 -0.01325 -0.01305 2.08906 A3 2.10721 0.00004 0.00000 0.00586 0.00600 2.11321 A4 2.06136 0.00012 0.00000 -0.00052 -0.00072 2.06063 A5 2.10139 -0.00004 0.00000 -0.00213 -0.00200 2.09938 A6 2.10777 -0.00007 0.00000 0.00330 0.00340 2.11117 A7 2.08771 0.00002 0.00000 -0.00690 -0.00762 2.08009 A8 1.61603 0.00006 0.00000 0.01328 0.01336 1.62939 A9 2.10403 -0.00004 0.00000 -0.00628 -0.00611 2.09793 A10 1.74389 0.00008 0.00000 0.02435 0.02425 1.76814 A11 2.02273 -0.00001 0.00000 0.00099 0.00095 2.02368 A12 1.70187 -0.00007 0.00000 -0.00682 -0.00666 1.69521 A13 1.98093 -0.00001 0.00000 0.00314 0.00149 1.98242 A14 1.92592 -0.00001 0.00000 0.00474 0.00536 1.93128 A15 1.87105 0.00007 0.00000 -0.00455 -0.00417 1.86687 A16 1.92143 0.00001 0.00000 0.00440 0.00488 1.92631 A17 1.90464 -0.00005 0.00000 -0.00660 -0.00604 1.89860 A18 1.85480 0.00000 0.00000 -0.00192 -0.00230 1.85250 A19 1.98149 -0.00016 0.00000 -0.00532 -0.00701 1.97448 A20 1.90484 -0.00001 0.00000 -0.00065 -0.00007 1.90476 A21 1.92053 0.00007 0.00000 -0.00280 -0.00236 1.91818 A22 1.87352 0.00007 0.00000 0.01187 0.01249 1.88601 A23 1.92369 0.00006 0.00000 0.00098 0.00135 1.92504 A24 1.85480 -0.00002 0.00000 -0.00365 -0.00393 1.85087 A25 2.08885 -0.00007 0.00000 0.02002 0.01828 2.10713 A26 1.62164 -0.00012 0.00000 -0.03301 -0.03256 1.58908 A27 2.10192 0.00011 0.00000 0.00941 0.00928 2.11119 A28 1.74287 0.00016 0.00000 -0.03368 -0.03362 1.70926 A29 2.02200 -0.00005 0.00000 -0.00566 -0.00584 2.01616 A30 1.70144 0.00001 0.00000 0.00768 0.00769 1.70913 A31 1.87549 -0.00011 0.00000 -0.01469 -0.01539 1.86009 A32 1.74105 -0.00004 0.00000 -0.01955 -0.01898 1.72207 A33 1.56682 0.00012 0.00000 -0.02190 -0.02150 1.54533 A34 1.86635 0.00011 0.00000 0.01263 0.01191 1.87827 A35 2.19774 -0.00007 0.00000 -0.00037 -0.00102 2.19672 A36 2.10053 -0.00004 0.00000 0.01711 0.01663 2.11716 A37 1.87516 -0.00003 0.00000 0.01039 0.01030 1.88546 A38 1.73319 0.00013 0.00000 0.03301 0.03329 1.76649 A39 1.56118 0.00004 0.00000 0.03766 0.03832 1.59950 A40 1.86776 0.00001 0.00000 -0.00468 -0.00598 1.86177 A41 1.72530 0.00001 0.00000 0.03457 0.03412 1.75942 A42 2.19994 -0.00005 0.00000 -0.01232 -0.01358 2.18636 A43 0.98771 0.00009 0.00000 0.03420 0.03545 1.02315 A44 2.10394 -0.00003 0.00000 -0.02453 -0.02596 2.07798 A45 2.22198 0.00005 0.00000 0.00291 0.00304 2.22502 A46 1.90345 -0.00009 0.00000 -0.00362 -0.00467 1.89877 A47 2.35434 -0.00003 0.00000 -0.00416 -0.00364 2.35070 A48 2.02539 0.00012 0.00000 0.00780 0.00832 2.03371 A49 1.90368 -0.00008 0.00000 -0.00805 -0.01038 1.89330 A50 2.35294 0.00002 0.00000 0.00622 0.00633 2.35927 A51 2.02656 0.00006 0.00000 0.00188 0.00198 2.02855 A52 1.31744 0.00000 0.00000 -0.04758 -0.04763 1.26981 A53 1.88338 0.00005 0.00000 0.00587 0.00312 1.88651 D1 -0.00377 0.00001 0.00000 0.00734 0.00714 0.00338 D2 2.96877 0.00005 0.00000 0.01192 0.01202 2.98079 D3 -2.97454 -0.00004 0.00000 -0.00184 -0.00213 -2.97667 D4 -0.00200 0.00001 0.00000 0.00274 0.00274 0.00074 D5 0.60245 0.00005 0.00000 -0.05100 -0.05182 0.55063 D6 -1.19667 -0.00005 0.00000 0.00428 0.00420 -1.19247 D7 -2.94965 0.00000 0.00000 0.01381 0.01372 -2.93593 D8 -2.71049 0.00008 0.00000 -0.04374 -0.04434 -2.75483 D9 1.77358 -0.00002 0.00000 0.01153 0.01168 1.78525 D10 0.02060 0.00003 0.00000 0.02106 0.02120 0.04180 D11 -0.60116 -0.00004 0.00000 -0.01616 -0.01567 -0.61682 D12 1.19561 0.00009 0.00000 0.01884 0.01902 1.21463 D13 2.94601 0.00004 0.00000 0.01796 0.01834 2.96435 D14 2.71014 -0.00009 0.00000 -0.02021 -0.02003 2.69011 D15 -1.77628 0.00004 0.00000 0.01479 0.01466 -1.76162 D16 -0.02588 -0.00001 0.00000 0.01391 0.01398 -0.01189 D17 0.58148 0.00004 0.00000 0.07547 0.07565 0.65713 D18 2.74753 0.00004 0.00000 0.08728 0.08743 2.83496 D19 -1.52295 0.00007 0.00000 0.08493 0.08514 -1.43781 D20 -1.14211 -0.00008 0.00000 0.04696 0.04739 -1.09471 D21 1.02394 -0.00008 0.00000 0.05877 0.05918 1.08312 D22 3.03665 -0.00005 0.00000 0.05642 0.05689 3.09354 D23 -2.94741 -0.00004 0.00000 0.04135 0.04155 -2.90586 D24 -0.78136 -0.00004 0.00000 0.05316 0.05334 -0.72802 D25 1.23134 -0.00001 0.00000 0.05081 0.05105 1.28239 D26 -1.03691 0.00004 0.00000 0.02147 0.02161 -1.01530 D27 -2.97840 -0.00002 0.00000 0.01025 0.01105 -2.96736 D28 1.19476 -0.00001 0.00000 0.02536 0.02544 1.22020 D29 1.06922 0.00008 0.00000 0.02125 0.02123 1.09045 D30 -0.87228 0.00003 0.00000 0.01003 0.01067 -0.86161 D31 -2.98229 0.00004 0.00000 0.02514 0.02506 -2.95724 D32 3.12955 0.00008 0.00000 0.02636 0.02632 -3.12731 D33 1.18806 0.00002 0.00000 0.01514 0.01576 1.20381 D34 -0.92196 0.00003 0.00000 0.03025 0.03015 -0.89181 D35 -0.00812 0.00001 0.00000 -0.11237 -0.11204 -0.12016 D36 -2.09710 0.00003 0.00000 -0.12352 -0.12328 -2.22038 D37 2.15715 0.00002 0.00000 -0.11716 -0.11718 2.03997 D38 -2.17660 0.00002 0.00000 -0.12434 -0.12407 -2.30067 D39 2.01760 0.00004 0.00000 -0.13549 -0.13530 1.88230 D40 -0.01134 0.00004 0.00000 -0.12913 -0.12920 -0.14054 D41 2.07724 0.00005 0.00000 -0.12070 -0.12055 1.95669 D42 -0.01174 0.00007 0.00000 -0.13185 -0.13178 -0.14352 D43 -2.04068 0.00006 0.00000 -0.12549 -0.12568 -2.16636 D44 -0.70847 0.00011 0.00000 -0.00748 -0.00667 -0.71514 D45 1.49148 0.00009 0.00000 0.00317 0.00277 1.49424 D46 -2.73136 0.00003 0.00000 -0.00345 -0.00316 -2.73453 D47 -0.57047 0.00008 0.00000 0.11166 0.11171 -0.45876 D48 1.15943 0.00002 0.00000 0.05762 0.05711 1.21653 D49 2.96348 0.00009 0.00000 0.04662 0.04648 3.00996 D50 1.53625 0.00002 0.00000 0.11575 0.11586 1.65211 D51 -3.01704 -0.00005 0.00000 0.06171 0.06126 -2.95578 D52 -1.21299 0.00003 0.00000 0.05071 0.05064 -1.16235 D53 -2.73402 0.00006 0.00000 0.11852 0.11890 -2.61512 D54 -1.00413 0.00000 0.00000 0.06448 0.06430 -0.93983 D55 0.79992 0.00007 0.00000 0.05348 0.05368 0.85360 D56 1.03588 -0.00013 0.00000 0.02145 0.02163 1.05751 D57 2.97910 -0.00006 0.00000 0.02282 0.02261 3.00171 D58 -1.19573 -0.00008 0.00000 0.03401 0.03410 -1.16163 D59 -1.07255 -0.00006 0.00000 0.01403 0.01410 -1.05845 D60 0.87067 0.00001 0.00000 0.01540 0.01508 0.88576 D61 2.97902 -0.00001 0.00000 0.02660 0.02658 3.00560 D62 -3.13176 -0.00004 0.00000 0.02601 0.02616 -3.10560 D63 -1.18854 0.00002 0.00000 0.02738 0.02714 -1.16140 D64 0.91981 0.00001 0.00000 0.03858 0.03863 0.95845 D65 0.00064 -0.00009 0.00000 -0.03265 -0.03244 -0.03180 D66 1.84832 0.00004 0.00000 0.00677 0.00685 1.85517 D67 -1.78803 -0.00009 0.00000 -0.08517 -0.08501 -1.87303 D68 -1.85542 -0.00004 0.00000 -0.00991 -0.00966 -1.86508 D69 -0.00774 0.00009 0.00000 0.02951 0.02963 0.02189 D70 -1.01392 -0.00001 0.00000 -0.01541 -0.01580 -1.02973 D71 2.63909 -0.00005 0.00000 -0.06243 -0.06223 2.57687 D72 1.79600 -0.00005 0.00000 -0.07388 -0.07360 1.72240 D73 -2.63950 0.00008 0.00000 -0.03446 -0.03431 -2.67381 D74 2.63750 -0.00002 0.00000 -0.07938 -0.07975 2.55776 D75 0.00733 -0.00006 0.00000 -0.12640 -0.12617 -0.11883 D76 -1.93507 0.00001 0.00000 -0.07559 -0.07468 -2.00974 D77 1.20743 0.00010 0.00000 -0.15048 -0.15006 1.05737 D78 0.01532 -0.00010 0.00000 -0.09546 -0.09544 -0.08012 D79 -3.12537 0.00000 0.00000 -0.17035 -0.17082 2.98700 D80 2.68118 -0.00010 0.00000 -0.04182 -0.04113 2.64005 D81 -0.45951 -0.00001 0.00000 -0.11671 -0.11651 -0.57602 D82 1.94513 -0.00004 0.00000 0.06831 0.06845 2.01359 D83 -1.19188 -0.00013 0.00000 0.06062 0.06078 -1.13111 D84 -0.00222 -0.00006 0.00000 0.04540 0.04576 0.04354 D85 -3.13924 -0.00015 0.00000 0.03772 0.03808 -3.10116 D86 1.55952 -0.00002 0.00000 0.10197 0.10145 1.66098 D87 -1.57750 -0.00011 0.00000 0.09428 0.09378 -1.48371 D88 -2.68178 0.00008 0.00000 0.12753 0.12709 -2.55468 D89 0.46439 -0.00001 0.00000 0.11984 0.11942 0.58381 D90 -1.24102 0.00001 0.00000 0.04074 0.04121 -1.19981 D91 -3.06660 0.00001 0.00000 0.06889 0.06835 -2.99824 D92 1.37983 0.00001 0.00000 0.08239 0.08240 1.46223 D93 0.01184 0.00000 0.00000 -0.10523 -0.10577 -0.09393 D94 -3.13336 0.00007 0.00000 -0.09920 -0.09970 3.05012 D95 -0.01669 0.00006 0.00000 0.12380 0.12393 0.10725 D96 3.12419 -0.00002 0.00000 0.18297 0.18316 -2.97584 Item Value Threshold Converged? Maximum Force 0.001039 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.220342 0.001800 NO RMS Displacement 0.045201 0.001200 NO Predicted change in Energy=-1.312977D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137235 -1.478302 1.319523 2 6 0 0.178231 -0.093666 1.290718 3 6 0 1.405350 0.515355 1.152481 4 6 0 2.599284 -0.101639 1.796158 5 6 0 2.599891 -1.614542 1.746890 6 6 0 1.333786 -2.182060 1.211889 7 6 0 1.572958 -1.533857 -0.890800 8 6 0 1.639104 -0.132126 -0.872584 9 6 0 3.055038 0.230704 -1.129959 10 6 0 2.938572 -2.042545 -1.126445 11 1 0 -0.830702 -1.995057 1.271709 12 1 0 -0.749719 0.485480 1.221268 13 1 0 1.467903 1.596072 0.958312 14 1 0 3.545525 0.304515 1.347506 15 1 0 2.597859 0.225975 2.873327 16 1 0 1.337849 -3.270876 1.036771 17 1 0 2.750745 -2.017161 2.786074 18 1 0 3.476792 -1.977844 1.142160 19 1 0 0.848184 0.541540 -1.212408 20 1 0 0.695429 -2.128487 -1.144704 21 8 0 3.790360 -0.945480 -1.352321 22 8 0 3.468845 -3.140734 -1.102443 23 8 0 3.674616 1.279242 -1.187487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385543 0.000000 3 C 2.368689 1.376893 0.000000 4 C 2.860780 2.473263 1.490128 0.000000 5 C 2.503173 2.895789 2.513307 1.513705 0.000000 6 C 1.392334 2.388076 2.699018 2.504197 1.487052 7 C 2.636270 2.962843 2.898683 3.213151 2.831698 8 C 2.978781 2.610652 2.138870 2.836381 3.159480 9 C 4.175432 3.773713 2.830553 2.979987 3.447949 10 C 3.761465 4.154550 3.753282 3.524746 2.924712 11 H 1.098283 2.152580 3.363973 3.952832 3.484186 12 H 2.157031 1.096050 2.156373 3.448337 3.988265 13 H 3.369410 2.151501 1.099801 2.205500 3.494466 14 H 3.846512 3.391229 2.159361 1.123219 2.176353 15 H 3.372467 2.908851 2.113558 1.125889 2.157862 16 H 2.175947 3.391736 3.788601 3.494560 2.200105 17 H 3.044926 3.543127 3.300356 2.161504 1.124617 18 H 3.381366 3.801671 3.241454 2.172067 1.125452 19 H 3.316004 2.667951 2.429778 3.539985 4.058892 20 H 2.608973 3.215474 3.573647 4.047400 3.500347 21 O 4.557188 4.556173 3.754510 3.470395 3.386734 22 O 4.441759 5.083304 4.765468 4.288836 3.347094 23 O 5.138308 4.500120 3.347916 3.459091 4.259059 6 7 8 9 10 6 C 0.000000 7 C 2.213294 0.000000 8 C 2.939469 1.403410 0.000000 9 C 3.777352 2.316772 1.484168 0.000000 10 C 2.839473 1.476209 2.324385 2.276233 0.000000 11 H 2.173374 3.265997 3.764100 5.081436 4.467754 12 H 3.384797 3.732745 3.236067 4.479883 5.050362 13 H 3.789006 3.636855 2.523521 2.957043 4.443941 14 H 3.330651 3.504376 2.958698 2.526630 3.463743 15 H 3.186987 4.279730 3.883207 4.029309 4.610905 16 H 1.102817 2.605387 3.686210 4.461448 2.958143 17 H 2.124388 3.891038 4.263201 4.525573 3.917107 18 H 2.153843 2.820397 3.292866 3.196574 2.332474 19 H 3.678453 2.221711 1.093097 2.230162 3.324847 20 H 2.442110 1.090004 2.224866 3.336728 2.244863 21 O 3.760193 2.340098 2.349381 1.404832 1.407165 22 O 3.291453 2.494240 3.528811 3.396850 1.219748 23 O 4.818412 3.523992 2.496884 1.219270 3.402904 11 12 13 14 15 11 H 0.000000 12 H 2.482372 0.000000 13 H 4.275279 2.494074 0.000000 14 H 4.944203 4.300907 2.477116 0.000000 15 H 4.387846 3.742047 2.611752 1.797879 0.000000 16 H 2.526960 4.301418 4.869318 4.213527 4.145905 17 H 3.888515 4.578763 4.247570 2.844527 2.250032 18 H 4.309476 4.892608 4.103938 2.292608 2.937053 19 H 3.927317 2.911909 2.491609 3.726257 4.455802 20 H 2.861107 3.810394 4.346462 4.500406 5.030637 21 O 5.416766 5.411406 4.146362 2.985213 4.544278 22 O 5.043340 6.028710 5.539658 4.228223 5.282054 23 O 6.088232 5.099696 3.094256 2.718997 4.331165 16 17 18 19 20 16 H 0.000000 17 H 2.574517 0.000000 18 H 2.501622 1.797539 0.000000 19 H 4.453436 5.114151 4.335996 0.000000 20 H 2.544914 4.437086 3.603945 2.675250 0.000000 21 O 4.138844 4.399501 2.717818 3.299576 3.319820 22 O 3.022303 4.110797 2.527967 4.520962 2.952671 23 O 5.577757 5.244902 4.009364 2.921223 4.526589 21 22 23 21 O 0.000000 22 O 2.232700 0.000000 23 O 2.233821 4.425580 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.297569 0.678045 -0.661951 2 6 0 2.280359 -0.707323 -0.675583 3 6 0 1.357123 -1.351541 0.117167 4 6 0 1.000394 -0.765404 1.439918 5 6 0 0.929194 0.746609 1.432977 6 6 0 1.387402 1.347081 0.152039 7 6 0 -0.299009 0.681867 -1.117677 8 6 0 -0.298561 -0.721067 -1.081155 9 6 0 -1.443260 -1.125139 -0.227255 10 6 0 -1.413539 1.150486 -0.270675 11 1 0 2.910217 1.221765 -1.393563 12 1 0 2.875100 -1.260292 -1.411676 13 1 0 1.197266 -2.434553 0.011836 14 1 0 0.036772 -1.200435 1.819131 15 1 0 1.796952 -1.087461 2.167519 16 1 0 1.231513 2.434458 0.054488 17 1 0 1.577438 1.149980 2.258710 18 1 0 -0.119042 1.081901 1.668399 19 1 0 0.007180 -1.373749 -1.902976 20 1 0 0.099476 1.299839 -1.922308 21 8 0 -2.133956 0.028619 0.179356 22 8 0 -1.782495 2.233320 0.152558 23 8 0 -1.883414 -2.191081 0.168538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2262769 0.8872229 0.6811615 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4796231424 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.003775 -0.001214 0.008751 Ang= 1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.478416029582E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9990 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 -0.000452447 -0.017668522 0.002170362 2 6 -0.015832002 0.004569754 0.001704550 3 6 0.017362953 0.012472546 0.000385449 4 6 0.002695278 0.005524695 0.000869422 5 6 0.000690977 -0.003205624 -0.000209225 6 6 -0.001530672 -0.002285899 -0.001553692 7 6 -0.009777400 -0.005243510 0.002180771 8 6 -0.004381728 0.004139984 -0.005118322 9 6 0.001930022 0.003289680 -0.000861903 10 6 0.002610229 -0.002208938 0.001555577 11 1 -0.000643499 -0.002195988 -0.000068562 12 1 -0.003115358 0.001850237 -0.000555787 13 1 0.001357004 0.002673848 -0.000327420 14 1 -0.000259355 -0.000011216 -0.001495134 15 1 0.000065272 0.001126063 0.000714407 16 1 -0.000789406 0.000531699 -0.000116512 17 1 -0.000459451 -0.000946073 0.000796887 18 1 0.000034815 -0.000854129 0.001453482 19 1 -0.001754910 0.001125241 0.002509270 20 1 -0.000941414 -0.001483432 -0.000453370 21 8 0.009856968 -0.000130249 0.001405720 22 8 0.001247170 -0.003227134 -0.004082814 23 8 0.002086954 0.002156967 -0.000903156 ------------------------------------------------------------------- Cartesian Forces: Max 0.017668522 RMS 0.004688473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020813957 RMS 0.002775797 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 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 --- -0.07287 0.00161 0.00558 0.01321 0.01473 Eigenvalues --- 0.01618 0.01767 0.01959 0.02260 0.02767 Eigenvalues --- 0.02850 0.03127 0.03607 0.03741 0.03992 Eigenvalues --- 0.04218 0.04444 0.05060 0.05253 0.05643 Eigenvalues --- 0.06084 0.06906 0.06942 0.07304 0.07473 Eigenvalues --- 0.08213 0.08605 0.08817 0.09114 0.10224 Eigenvalues --- 0.10972 0.11512 0.11793 0.14042 0.15698 Eigenvalues --- 0.16047 0.18412 0.21306 0.24948 0.25017 Eigenvalues --- 0.26408 0.29800 0.29905 0.31318 0.31379 Eigenvalues --- 0.31474 0.31773 0.32660 0.32741 0.33042 Eigenvalues --- 0.33228 0.33575 0.33833 0.34083 0.34234 Eigenvalues --- 0.34659 0.37338 0.41350 0.42620 0.51066 Eigenvalues --- 0.55730 0.97215 0.996971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D8 R17 1 0.47647 0.47541 0.15860 -0.15097 -0.14442 D17 D5 D67 D89 D14 1 -0.14133 -0.13873 0.13730 -0.13691 0.12437 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03226 0.10992 -0.00105 -0.07287 2 R2 0.05914 -0.10493 -0.00113 0.00161 3 R3 -0.00262 0.00450 -0.00208 0.00558 4 R4 0.06273 -0.09501 0.00117 0.01321 5 R5 -0.00192 0.00274 0.00128 0.01473 6 R6 0.03502 -0.02054 0.00152 0.01618 7 R7 -0.35353 0.47647 0.00029 0.01767 8 R8 0.00849 -0.00168 0.00028 0.01959 9 R9 0.00788 -0.00375 -0.00028 0.02260 10 R10 0.01500 -0.00329 0.00147 0.02767 11 R11 -0.00276 0.00152 0.00124 0.02850 12 R12 0.03044 -0.02310 0.00135 0.03127 13 R13 -0.00276 0.00516 -0.00128 0.03607 14 R14 -0.00192 -0.00554 -0.00001 0.03741 15 R15 -0.36215 0.47541 -0.00035 0.03992 16 R16 0.00756 -0.00394 0.00101 0.04218 17 R17 0.07710 -0.14442 0.00051 0.04444 18 R18 0.00837 -0.01601 0.00065 0.05060 19 R19 0.01585 -0.00813 -0.00040 0.05253 20 R20 0.00566 -0.02521 -0.00077 0.05643 21 R21 0.13849 0.09666 -0.00020 0.06084 22 R22 0.01487 -0.01205 -0.00052 0.06906 23 R23 -0.00010 -0.02472 -0.00047 0.06942 24 R24 0.00141 -0.01796 -0.00103 0.07304 25 R25 -0.00086 -0.02502 -0.00119 0.07473 26 R26 0.00123 -0.01768 -0.00116 0.08213 27 A1 -0.01927 0.00840 0.00031 0.08605 28 A2 0.03066 -0.03236 0.00099 0.08817 29 A3 -0.00713 0.02265 0.00062 0.09114 30 A4 -0.01906 0.01470 0.00044 0.10224 31 A5 0.02967 -0.03456 0.00254 0.10972 32 A6 -0.00626 0.01950 0.00035 0.11512 33 A7 -0.04390 0.03813 0.00215 0.11793 34 A8 0.03123 -0.01931 0.00162 0.14042 35 A9 -0.01954 0.01626 0.00102 0.15698 36 A10 0.09211 -0.07134 0.00201 0.16047 37 A11 -0.00817 0.00379 0.00213 0.18412 38 A12 0.04509 -0.04621 -0.00429 0.21306 39 A13 -0.02973 0.02236 -0.00108 0.24948 40 A14 0.01182 0.02238 -0.00183 0.25017 41 A15 0.00748 -0.02604 -0.00085 0.26408 42 A16 0.00465 0.00466 -0.00034 0.29800 43 A17 0.00975 -0.01923 0.00076 0.29905 44 A18 -0.00205 -0.00822 0.00032 0.31318 45 A19 -0.00869 0.01420 -0.00061 0.31379 46 A20 0.00318 -0.02549 0.00051 0.31474 47 A21 0.00169 0.01115 -0.00486 0.31773 48 A22 0.00153 -0.01532 0.00010 0.32660 49 A23 -0.00348 0.00177 0.00132 0.32741 50 A24 0.00687 0.01268 0.00121 0.33042 51 A25 -0.04120 0.03841 -0.00344 0.33228 52 A26 0.05236 -0.03252 -0.00009 0.33575 53 A27 -0.01693 0.01075 0.00093 0.33833 54 A28 0.08876 -0.09263 -0.00058 0.34083 55 A29 0.00040 0.00542 0.00192 0.34234 56 A30 0.03181 -0.03938 -0.00261 0.34659 57 A31 -0.01069 0.03339 0.01381 0.37338 58 A32 0.03769 -0.03512 -0.00045 0.41350 59 A33 0.15194 -0.11564 0.00636 0.42620 60 A34 -0.01455 0.01119 0.02696 0.51066 61 A35 -0.04678 0.03814 0.01531 0.55730 62 A36 -0.02451 0.00688 0.00008 0.97215 63 A37 0.03009 -0.05143 0.00536 0.99697 64 A38 0.00806 -0.03370 0.000001000.00000 65 A39 0.12807 -0.06173 0.000001000.00000 66 A40 -0.01043 0.01778 0.000001000.00000 67 A41 0.00404 -0.04456 0.000001000.00000 68 A42 -0.06883 0.04615 0.000001000.00000 69 A43 0.02085 -0.01068 0.000001000.00000 70 A44 -0.02372 0.02350 0.000001000.00000 71 A45 0.12353 -0.05844 0.000001000.00000 72 A46 0.00769 -0.00663 0.000001000.00000 73 A47 0.00198 0.00329 0.000001000.00000 74 A48 -0.00968 0.00327 0.000001000.00000 75 A49 0.00922 -0.00696 0.000001000.00000 76 A50 0.00048 0.00485 0.000001000.00000 77 A51 -0.00876 0.00085 0.000001000.00000 78 A52 -0.10269 0.07416 0.000001000.00000 79 A53 0.00970 -0.02471 0.000001000.00000 80 D1 -0.01074 0.02407 0.000001000.00000 81 D2 0.01806 0.02358 0.000001000.00000 82 D3 -0.03932 0.03090 0.000001000.00000 83 D4 -0.01052 0.03042 0.000001000.00000 84 D5 0.15936 -0.13873 0.000001000.00000 85 D6 0.02881 -0.01534 0.000001000.00000 86 D7 -0.03846 0.04942 0.000001000.00000 87 D8 0.19196 -0.15097 0.000001000.00000 88 D9 0.06141 -0.02759 0.000001000.00000 89 D10 -0.00586 0.03718 0.000001000.00000 90 D11 -0.14985 0.11856 0.000001000.00000 91 D12 -0.03326 0.03203 0.000001000.00000 92 D13 0.03502 -0.03093 0.000001000.00000 93 D14 -0.18237 0.12437 0.000001000.00000 94 D15 -0.06579 0.03784 0.000001000.00000 95 D16 0.00249 -0.02512 0.000001000.00000 96 D17 0.15537 -0.14133 0.000001000.00000 97 D18 0.14827 -0.10033 0.000001000.00000 98 D19 0.15610 -0.11314 0.000001000.00000 99 D20 0.07610 -0.08698 0.000001000.00000 100 D21 0.06900 -0.04597 0.000001000.00000 101 D22 0.07683 -0.05879 0.000001000.00000 102 D23 -0.02415 0.00457 0.000001000.00000 103 D24 -0.03125 0.04558 0.000001000.00000 104 D25 -0.02342 0.03276 0.000001000.00000 105 D26 -0.01363 -0.02698 0.000001000.00000 106 D27 -0.01591 -0.01446 0.000001000.00000 107 D28 -0.02413 -0.01852 0.000001000.00000 108 D29 -0.03360 -0.00592 0.000001000.00000 109 D30 -0.03588 0.00659 0.000001000.00000 110 D31 -0.04410 0.00254 0.000001000.00000 111 D32 -0.00587 -0.03339 0.000001000.00000 112 D33 -0.00815 -0.02088 0.000001000.00000 113 D34 -0.01637 -0.02493 0.000001000.00000 114 D35 -0.01304 0.02964 0.000001000.00000 115 D36 -0.01154 0.05759 0.000001000.00000 116 D37 -0.02257 0.05063 0.000001000.00000 117 D38 -0.00988 -0.02074 0.000001000.00000 118 D39 -0.00839 0.00721 0.000001000.00000 119 D40 -0.01942 0.00025 0.000001000.00000 120 D41 -0.01567 -0.00230 0.000001000.00000 121 D42 -0.01417 0.02565 0.000001000.00000 122 D43 -0.02520 0.01869 0.000001000.00000 123 D44 0.05400 -0.05858 0.000001000.00000 124 D45 0.02755 -0.00940 0.000001000.00000 125 D46 0.04038 -0.03450 0.000001000.00000 126 D47 -0.13823 0.10003 0.000001000.00000 127 D48 -0.03040 0.01270 0.000001000.00000 128 D49 0.05208 -0.07895 0.000001000.00000 129 D50 -0.13869 0.06634 0.000001000.00000 130 D51 -0.03085 -0.02100 0.000001000.00000 131 D52 0.05163 -0.11264 0.000001000.00000 132 D53 -0.13148 0.07377 0.000001000.00000 133 D54 -0.02365 -0.01356 0.000001000.00000 134 D55 0.05883 -0.10521 0.000001000.00000 135 D56 -0.00976 -0.02486 0.000001000.00000 136 D57 -0.01419 -0.01673 0.000001000.00000 137 D58 -0.01186 -0.03084 0.000001000.00000 138 D59 0.01355 -0.04839 0.000001000.00000 139 D60 0.00913 -0.04026 0.000001000.00000 140 D61 0.01145 -0.05437 0.000001000.00000 141 D62 -0.01443 -0.02382 0.000001000.00000 142 D63 -0.01885 -0.01569 0.000001000.00000 143 D64 -0.01652 -0.02981 0.000001000.00000 144 D65 0.01076 0.03708 0.000001000.00000 145 D66 0.02798 -0.01495 0.000001000.00000 146 D67 -0.14842 0.13730 0.000001000.00000 147 D68 -0.02138 0.05837 0.000001000.00000 148 D69 -0.00415 0.00634 0.000001000.00000 149 D70 -0.02639 0.02714 0.000001000.00000 150 D71 -0.18055 0.15860 0.000001000.00000 151 D72 0.18075 -0.07124 0.000001000.00000 152 D73 0.19797 -0.12327 0.000001000.00000 153 D74 0.17574 -0.10247 0.000001000.00000 154 D75 0.02158 0.02898 0.000001000.00000 155 D76 0.01244 -0.07936 0.000001000.00000 156 D77 0.02913 -0.10200 0.000001000.00000 157 D78 0.01166 -0.05384 0.000001000.00000 158 D79 0.02835 -0.07649 0.000001000.00000 159 D80 -0.18638 0.07819 0.000001000.00000 160 D81 -0.16969 0.05554 0.000001000.00000 161 D82 0.02787 -0.02094 0.000001000.00000 162 D83 0.02237 -0.05090 0.000001000.00000 163 D84 -0.00492 0.04325 0.000001000.00000 164 D85 -0.01041 0.01329 0.000001000.00000 165 D86 0.01182 -0.02382 0.000001000.00000 166 D87 0.00633 -0.05379 0.000001000.00000 167 D88 0.17683 -0.10694 0.000001000.00000 168 D89 0.17134 -0.13691 0.000001000.00000 169 D90 -0.01051 -0.00556 0.000001000.00000 170 D91 0.00293 -0.05175 0.000001000.00000 171 D92 0.07471 -0.10154 0.000001000.00000 172 D93 0.01140 -0.07554 0.000001000.00000 173 D94 0.01575 -0.05173 0.000001000.00000 174 D95 -0.01342 0.07867 0.000001000.00000 175 D96 -0.02680 0.09619 0.000001000.00000 RFO step: Lambda0=1.510464866D-05 Lambda=-4.17261684D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02164589 RMS(Int)= 0.00053624 Iteration 2 RMS(Cart)= 0.00065816 RMS(Int)= 0.00013675 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00013675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61830 0.01635 0.00000 0.02948 0.02956 2.64786 R2 2.63113 -0.00009 0.00000 -0.00500 -0.00500 2.62613 R3 2.07545 0.00160 0.00000 0.00278 0.00278 2.07823 R4 2.60195 0.02081 0.00000 0.04000 0.04008 2.64203 R5 2.07123 0.00365 0.00000 0.00752 0.00752 2.07875 R6 2.81593 0.00120 0.00000 -0.00006 -0.00002 2.81592 R7 4.04188 0.00194 0.00000 0.03721 0.03723 4.07911 R8 2.07832 0.00276 0.00000 0.00558 0.00558 2.08391 R9 2.86049 0.00888 0.00000 0.01731 0.01727 2.87776 R10 2.12258 0.00016 0.00000 0.00050 0.00052 2.12310 R11 2.12762 0.00101 0.00000 0.00215 0.00215 2.12977 R12 2.81012 0.00427 0.00000 0.00445 0.00438 2.81450 R13 2.12522 0.00101 0.00000 0.00266 0.00266 2.12787 R14 2.12680 -0.00048 0.00000 -0.00199 -0.00199 2.12481 R15 4.18252 0.00250 0.00000 -0.01823 -0.01827 4.16425 R16 2.08402 -0.00051 0.00000 -0.00218 -0.00218 2.08184 R17 2.65206 0.01000 0.00000 0.01190 0.01193 2.66399 R18 2.78963 0.00947 0.00000 0.02339 0.02333 2.81296 R19 2.05981 0.00167 0.00000 0.00458 0.00458 2.06439 R20 2.80467 0.00870 0.00000 0.01538 0.01548 2.82015 R21 5.59113 0.00051 0.00000 -0.01339 -0.01341 5.57772 R22 2.06565 0.00118 0.00000 0.00069 0.00069 2.06635 R23 2.65475 0.00538 0.00000 0.00883 0.00882 2.66356 R24 2.30409 0.00296 0.00000 0.00212 0.00212 2.30621 R25 2.65916 0.00596 0.00000 0.00799 0.00788 2.66703 R26 2.30499 0.00337 0.00000 0.00197 0.00197 2.30696 A1 2.06927 0.00001 0.00000 -0.00360 -0.00369 2.06558 A2 2.08906 0.00165 0.00000 0.00963 0.00967 2.09873 A3 2.11321 -0.00170 0.00000 -0.00695 -0.00691 2.10630 A4 2.06063 -0.00320 0.00000 -0.00102 -0.00103 2.05961 A5 2.09938 0.00148 0.00000 0.00052 0.00053 2.09992 A6 2.11117 0.00164 0.00000 0.00015 0.00015 2.11133 A7 2.08009 -0.00119 0.00000 -0.00255 -0.00263 2.07746 A8 1.62939 -0.00082 0.00000 -0.00547 -0.00548 1.62390 A9 2.09793 0.00124 0.00000 0.00975 0.00975 2.10768 A10 1.76814 -0.00047 0.00000 -0.00696 -0.00699 1.76115 A11 2.02368 0.00024 0.00000 -0.00006 -0.00012 2.02356 A12 1.69521 0.00066 0.00000 -0.00397 -0.00392 1.69129 A13 1.98242 0.00004 0.00000 -0.00097 -0.00107 1.98135 A14 1.93128 -0.00079 0.00000 0.00060 0.00072 1.93199 A15 1.86687 -0.00026 0.00000 -0.00386 -0.00386 1.86302 A16 1.92631 0.00022 0.00000 -0.00260 -0.00269 1.92362 A17 1.89860 0.00057 0.00000 0.00329 0.00338 1.90198 A18 1.85250 0.00025 0.00000 0.00394 0.00393 1.85644 A19 1.97448 0.00293 0.00000 0.00923 0.00907 1.98354 A20 1.90476 0.00052 0.00000 0.00112 0.00122 1.90598 A21 1.91818 -0.00137 0.00000 0.00173 0.00176 1.91994 A22 1.88601 -0.00159 0.00000 -0.00834 -0.00827 1.87774 A23 1.92504 -0.00072 0.00000 -0.00304 -0.00306 1.92198 A24 1.85087 0.00007 0.00000 -0.00153 -0.00158 1.84929 A25 2.10713 0.00115 0.00000 -0.00520 -0.00539 2.10173 A26 1.58908 0.00174 0.00000 0.01633 0.01636 1.60543 A27 2.11119 -0.00213 0.00000 -0.00770 -0.00771 2.10348 A28 1.70926 -0.00189 0.00000 0.00505 0.00501 1.71427 A29 2.01616 0.00081 0.00000 0.00592 0.00588 2.02204 A30 1.70913 0.00057 0.00000 -0.00123 -0.00117 1.70796 A31 1.86009 0.00078 0.00000 0.01095 0.01089 1.87099 A32 1.72207 0.00143 0.00000 0.01634 0.01651 1.73858 A33 1.54533 -0.00092 0.00000 0.00239 0.00239 1.54772 A34 1.87827 -0.00221 0.00000 -0.00883 -0.00916 1.86911 A35 2.19672 0.00156 0.00000 0.00450 0.00435 2.20107 A36 2.11716 0.00020 0.00000 -0.00878 -0.00878 2.10838 A37 1.88546 0.00113 0.00000 -0.00603 -0.00606 1.87940 A38 1.76649 -0.00073 0.00000 -0.01827 -0.01809 1.74839 A39 1.59950 -0.00093 0.00000 -0.02154 -0.02134 1.57816 A40 1.86177 -0.00047 0.00000 0.00369 0.00333 1.86510 A41 1.75942 0.00021 0.00000 -0.01546 -0.01551 1.74391 A42 2.18636 0.00034 0.00000 0.00599 0.00550 2.19186 A43 1.02315 -0.00048 0.00000 -0.01576 -0.01549 1.00766 A44 2.07798 0.00047 0.00000 0.01792 0.01749 2.09548 A45 2.22502 -0.00056 0.00000 -0.00588 -0.00590 2.21912 A46 1.89877 0.00146 0.00000 0.00522 0.00488 1.90365 A47 2.35070 0.00024 0.00000 0.00196 0.00212 2.35282 A48 2.03371 -0.00169 0.00000 -0.00718 -0.00701 2.02670 A49 1.89330 0.00204 0.00000 0.01099 0.01017 1.90347 A50 2.35927 -0.00022 0.00000 -0.00367 -0.00363 2.35563 A51 2.02855 -0.00177 0.00000 -0.00485 -0.00481 2.02374 A52 1.26981 0.00048 0.00000 0.01405 0.01404 1.28384 A53 1.88651 -0.00065 0.00000 -0.00310 -0.00392 1.88259 D1 0.00338 -0.00014 0.00000 -0.00758 -0.00761 -0.00423 D2 2.98079 -0.00053 0.00000 -0.00993 -0.00991 2.97087 D3 -2.97667 0.00029 0.00000 -0.00064 -0.00065 -2.97732 D4 0.00074 -0.00010 0.00000 -0.00299 -0.00296 -0.00222 D5 0.55063 0.00002 0.00000 0.02164 0.02148 0.57212 D6 -1.19247 0.00104 0.00000 0.00646 0.00644 -1.18603 D7 -2.93593 -0.00042 0.00000 -0.00114 -0.00112 -2.93705 D8 -2.75483 -0.00009 0.00000 0.01619 0.01609 -2.73874 D9 1.78525 0.00093 0.00000 0.00102 0.00105 1.78631 D10 0.04180 -0.00054 0.00000 -0.00659 -0.00651 0.03528 D11 -0.61682 0.00033 0.00000 0.00772 0.00780 -0.60902 D12 1.21463 -0.00095 0.00000 -0.00416 -0.00409 1.21053 D13 2.96435 -0.00046 0.00000 -0.01048 -0.01044 2.95391 D14 2.69011 0.00075 0.00000 0.01005 0.01009 2.70020 D15 -1.76162 -0.00053 0.00000 -0.00183 -0.00181 -1.76343 D16 -0.01189 -0.00004 0.00000 -0.00815 -0.00816 -0.02005 D17 0.65713 -0.00079 0.00000 -0.02493 -0.02482 0.63230 D18 2.83496 -0.00109 0.00000 -0.02866 -0.02864 2.80632 D19 -1.43781 -0.00135 0.00000 -0.02583 -0.02577 -1.46358 D20 -1.09471 0.00083 0.00000 -0.01347 -0.01336 -1.10807 D21 1.08312 0.00052 0.00000 -0.01720 -0.01717 1.06595 D22 3.09354 0.00027 0.00000 -0.01437 -0.01430 3.07923 D23 -2.90586 0.00024 0.00000 -0.00503 -0.00495 -2.91081 D24 -0.72802 -0.00007 0.00000 -0.00875 -0.00877 -0.73679 D25 1.28239 -0.00032 0.00000 -0.00593 -0.00590 1.27650 D26 -1.01530 0.00042 0.00000 -0.00589 -0.00585 -1.02115 D27 -2.96736 0.00087 0.00000 -0.00004 0.00012 -2.96723 D28 1.22020 0.00072 0.00000 -0.01051 -0.01055 1.20965 D29 1.09045 -0.00112 0.00000 -0.01129 -0.01127 1.07918 D30 -0.86161 -0.00067 0.00000 -0.00544 -0.00529 -0.86691 D31 -2.95724 -0.00082 0.00000 -0.01591 -0.01597 -2.97321 D32 -3.12731 -0.00079 0.00000 -0.01426 -0.01424 -3.14156 D33 1.20381 -0.00035 0.00000 -0.00841 -0.00827 1.19554 D34 -0.89181 -0.00049 0.00000 -0.01888 -0.01895 -0.91076 D35 -0.12016 -0.00012 0.00000 0.03294 0.03302 -0.08714 D36 -2.22038 -0.00037 0.00000 0.03672 0.03675 -2.18364 D37 2.03997 0.00001 0.00000 0.03694 0.03696 2.07693 D38 -2.30067 0.00072 0.00000 0.03494 0.03499 -2.26568 D39 1.88230 0.00047 0.00000 0.03872 0.03872 1.92102 D40 -0.14054 0.00086 0.00000 0.03894 0.03893 -0.10160 D41 1.95669 -0.00003 0.00000 0.02973 0.02980 1.98650 D42 -0.14352 -0.00028 0.00000 0.03351 0.03353 -0.10999 D43 -2.16636 0.00011 0.00000 0.03374 0.03374 -2.13261 D44 -0.71514 -0.00053 0.00000 0.00043 0.00052 -0.71461 D45 1.49424 -0.00090 0.00000 -0.00233 -0.00233 1.49191 D46 -2.73453 0.00003 0.00000 0.00248 0.00253 -2.73200 D47 -0.45876 -0.00213 0.00000 -0.03996 -0.03998 -0.49874 D48 1.21653 -0.00100 0.00000 -0.01864 -0.01875 1.19779 D49 3.00996 -0.00114 0.00000 -0.01592 -0.01594 2.99402 D50 1.65211 -0.00072 0.00000 -0.03846 -0.03846 1.61365 D51 -2.95578 0.00041 0.00000 -0.01714 -0.01723 -2.97301 D52 -1.16235 0.00027 0.00000 -0.01443 -0.01443 -1.17678 D53 -2.61512 -0.00192 0.00000 -0.04664 -0.04658 -2.66171 D54 -0.93983 -0.00080 0.00000 -0.02532 -0.02535 -0.96518 D55 0.85360 -0.00094 0.00000 -0.02260 -0.02255 0.83105 D56 1.05751 0.00306 0.00000 -0.00571 -0.00575 1.05176 D57 3.00171 0.00144 0.00000 -0.00597 -0.00609 2.99563 D58 -1.16163 0.00158 0.00000 -0.01345 -0.01344 -1.17507 D59 -1.05845 0.00180 0.00000 -0.00381 -0.00383 -1.06228 D60 0.88576 0.00017 0.00000 -0.00407 -0.00416 0.88159 D61 3.00560 0.00031 0.00000 -0.01155 -0.01152 2.99408 D62 -3.10560 0.00126 0.00000 -0.01081 -0.01080 -3.11641 D63 -1.16140 -0.00037 0.00000 -0.01107 -0.01114 -1.17254 D64 0.95845 -0.00023 0.00000 -0.01855 -0.01849 0.93995 D65 -0.03180 0.00088 0.00000 0.01476 0.01480 -0.01700 D66 1.85517 0.00032 0.00000 -0.00685 -0.00675 1.84842 D67 -1.87303 0.00100 0.00000 0.04532 0.04534 -1.82769 D68 -1.86508 -0.00017 0.00000 -0.00455 -0.00451 -1.86959 D69 0.02189 -0.00073 0.00000 -0.02617 -0.02605 -0.00417 D70 -1.02973 -0.00026 0.00000 -0.00624 -0.00623 -1.03596 D71 2.57687 -0.00005 0.00000 0.02600 0.02604 2.60291 D72 1.72240 0.00098 0.00000 0.02851 0.02859 1.75099 D73 -2.67381 0.00042 0.00000 0.00689 0.00704 -2.66677 D74 2.55776 0.00090 0.00000 0.02683 0.02687 2.58463 D75 -0.11883 0.00110 0.00000 0.05906 0.05914 -0.05970 D76 -2.00974 0.00055 0.00000 0.04431 0.04454 -1.96521 D77 1.05737 0.00138 0.00000 0.08885 0.08890 1.14627 D78 -0.08012 0.00134 0.00000 0.06020 0.06026 -0.01986 D79 2.98700 0.00217 0.00000 0.10473 0.10461 3.09161 D80 2.64005 0.00072 0.00000 0.03304 0.03333 2.67339 D81 -0.57602 0.00154 0.00000 0.07758 0.07769 -0.49833 D82 2.01359 0.00060 0.00000 -0.02953 -0.02945 1.98413 D83 -1.13111 0.00060 0.00000 -0.03219 -0.03217 -1.16327 D84 0.04354 -0.00018 0.00000 -0.01670 -0.01659 0.02694 D85 -3.10116 -0.00019 0.00000 -0.01936 -0.01930 -3.12046 D86 1.66098 0.00022 0.00000 -0.04177 -0.04173 1.61924 D87 -1.48371 0.00022 0.00000 -0.04443 -0.04445 -1.52816 D88 -2.55468 -0.00079 0.00000 -0.06066 -0.06080 -2.61549 D89 0.58381 -0.00079 0.00000 -0.06332 -0.06352 0.52029 D90 -1.19981 -0.00068 0.00000 -0.01449 -0.01446 -1.21426 D91 -2.99824 0.00002 0.00000 -0.02695 -0.02697 -3.02522 D92 1.46223 -0.00054 0.00000 -0.04337 -0.04321 1.41902 D93 -0.09393 0.00104 0.00000 0.05481 0.05460 -0.03933 D94 3.05012 0.00105 0.00000 0.05691 0.05673 3.10685 D95 0.10725 -0.00141 0.00000 -0.07049 -0.07052 0.03673 D96 -2.97584 -0.00210 0.00000 -0.10537 -0.10532 -3.08116 Item Value Threshold Converged? Maximum Force 0.020814 0.000450 NO RMS Force 0.002776 0.000300 NO Maximum Displacement 0.167259 0.001800 NO RMS Displacement 0.021685 0.001200 NO Predicted change in Energy=-2.317526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128271 -1.488986 1.329434 2 6 0 0.166994 -0.088625 1.300864 3 6 0 1.412068 0.530917 1.157172 4 6 0 2.607824 -0.093556 1.790149 5 6 0 2.586992 -1.615929 1.758431 6 6 0 1.325125 -2.184819 1.208638 7 6 0 1.575744 -1.542790 -0.884437 8 6 0 1.636201 -0.134363 -0.884052 9 6 0 3.060701 0.237853 -1.127756 10 6 0 2.956595 -2.039898 -1.133301 11 1 0 -0.835103 -2.017580 1.285211 12 1 0 -0.765182 0.491338 1.231944 13 1 0 1.483781 1.612196 0.952812 14 1 0 3.552682 0.291654 1.319936 15 1 0 2.624016 0.250446 2.863270 16 1 0 1.324727 -3.272481 1.033557 17 1 0 2.709722 -2.009947 2.806102 18 1 0 3.469849 -2.000686 1.178084 19 1 0 0.832922 0.537078 -1.199605 20 1 0 0.706645 -2.149843 -1.148169 21 8 0 3.819788 -0.936536 -1.304620 22 8 0 3.479690 -3.141430 -1.190952 23 8 0 3.673083 1.290494 -1.207075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401187 0.000000 3 C 2.399545 1.398102 0.000000 4 C 2.882302 2.489392 1.490120 0.000000 5 C 2.499093 2.898002 2.520100 1.522846 0.000000 6 C 1.389689 2.396622 2.717614 2.521280 1.489368 7 C 2.645619 2.979045 2.914656 3.212301 2.830676 8 C 3.001396 2.633347 2.158571 2.845535 3.175178 9 C 4.197488 3.791876 2.832803 2.971380 3.462800 10 C 3.790513 4.185032 3.773714 3.529369 2.945924 11 H 1.099753 2.173777 3.400148 3.976251 3.477930 12 H 2.174729 1.100027 2.178894 3.468553 3.994350 13 H 3.405376 2.178959 1.102756 2.207758 3.505266 14 H 3.859710 3.407031 2.160085 1.123497 2.182592 15 H 3.406908 2.931388 2.111457 1.127026 2.169192 16 H 2.167926 3.398343 3.806408 3.510603 2.205204 17 H 3.019245 3.524583 3.295279 2.171428 1.126023 18 H 3.383916 3.818363 3.262501 2.180563 1.124400 19 H 3.316249 2.662200 2.426901 3.533639 4.057361 20 H 2.628644 3.246168 3.605370 4.059127 3.502727 21 O 4.568451 4.566224 3.743121 3.428858 3.371000 22 O 4.507209 5.148079 4.824404 4.351626 3.438448 23 O 5.169631 4.525968 3.358394 3.468966 4.291982 6 7 8 9 10 6 C 0.000000 7 C 2.203628 0.000000 8 C 2.946267 1.409724 0.000000 9 C 3.786860 2.331307 1.492360 0.000000 10 C 2.857863 1.488557 2.331658 2.280136 0.000000 11 H 2.168044 3.277954 3.789400 5.107512 4.497408 12 H 3.395842 3.754554 3.261224 4.502202 5.084600 13 H 3.808929 3.652106 2.539246 2.950298 4.456325 14 H 3.332764 3.483207 2.951601 2.497225 3.436542 15 H 3.217987 4.284843 3.894390 4.014864 4.618318 16 H 1.101664 2.594907 3.690803 4.472955 2.979519 17 H 2.121221 3.888988 4.276389 4.544340 3.947245 18 H 2.152831 2.837481 3.331341 3.239654 2.368009 19 H 3.667509 2.230911 1.093464 2.248933 3.339938 20 H 2.436859 1.092428 2.235171 3.353072 2.252683 21 O 3.754734 2.362167 2.363982 1.409498 1.411333 22 O 3.363821 2.504918 3.540493 3.405745 1.220789 23 O 4.840080 3.539834 2.506681 1.220391 3.407390 11 12 13 14 15 11 H 0.000000 12 H 2.510457 0.000000 13 H 4.320067 2.528255 0.000000 14 H 4.958470 4.323375 2.481726 0.000000 15 H 4.427157 3.769074 2.608514 1.801665 0.000000 16 H 2.510572 4.309688 4.887933 4.212939 4.176963 17 H 3.857324 4.561728 4.249416 2.866468 2.262740 18 H 4.306318 4.914119 4.128938 2.298218 2.936474 19 H 3.934831 2.910061 2.492467 3.715563 4.449396 20 H 2.883717 3.847993 4.378470 4.489139 5.052657 21 O 5.435429 5.430923 4.129039 2.909998 4.495564 22 O 5.100183 6.089858 5.583577 4.253934 5.354785 23 O 6.121975 5.126954 3.092191 2.719919 4.330120 16 17 18 19 20 16 H 0.000000 17 H 2.579558 0.000000 18 H 2.497979 1.796753 0.000000 19 H 4.443154 5.104449 4.364291 0.000000 20 H 2.530271 4.434879 3.615106 2.690378 0.000000 21 O 4.141140 4.391184 2.723728 3.332257 3.344884 22 O 3.099917 4.224873 2.629396 4.531763 2.945310 23 O 5.599638 5.284559 4.069663 2.938402 4.543032 21 22 23 21 O 0.000000 22 O 2.233863 0.000000 23 O 2.233987 4.436171 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.311337 0.713126 -0.650968 2 6 0 2.304863 -0.687688 -0.682676 3 6 0 1.369056 -1.358014 0.110808 4 6 0 0.998369 -0.782132 1.434215 5 6 0 0.945018 0.739762 1.441382 6 6 0 1.386807 1.359079 0.160957 7 6 0 -0.295399 0.704020 -1.102791 8 6 0 -0.295288 -0.705699 -1.099099 9 6 0 -1.433736 -1.136426 -0.235648 10 6 0 -1.433196 1.143666 -0.249604 11 1 0 2.920380 1.280728 -1.369543 12 1 0 2.906890 -1.229026 -1.427375 13 1 0 1.202288 -2.441645 -0.007529 14 1 0 0.021712 -1.206520 1.792378 15 1 0 1.781816 -1.124822 2.168354 16 1 0 1.227395 2.445565 0.072652 17 1 0 1.615722 1.130059 2.257318 18 1 0 -0.092317 1.087063 1.701372 19 1 0 0.041239 -1.344113 -1.920585 20 1 0 0.086623 1.345804 -1.900020 21 8 0 -2.114754 0.005552 0.232095 22 8 0 -1.864058 2.222719 0.125002 23 8 0 -1.878530 -2.213428 0.127093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192268 0.8770948 0.6731093 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1089224673 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.004788 0.000438 -0.004542 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.499608436292E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9989 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 -0.000356367 0.003234142 0.000128949 2 6 0.004211045 0.000238344 -0.000766431 3 6 -0.004989429 -0.001924785 0.001949930 4 6 -0.000507890 -0.000552334 0.000294216 5 6 0.000078371 0.000327220 0.000096962 6 6 0.001470816 0.000627531 0.000394636 7 6 0.001287836 0.001914734 -0.002168020 8 6 0.001949084 -0.003099826 -0.002666606 9 6 -0.001194585 -0.000889108 -0.000481105 10 6 -0.000371855 0.000545916 0.001696791 11 1 -0.000047590 0.000278386 -0.000009844 12 1 0.000754750 -0.000287750 -0.000203270 13 1 -0.000404786 -0.000514550 0.000406637 14 1 -0.000596879 -0.000298711 -0.000985533 15 1 0.000520591 0.000004064 -0.000149986 16 1 0.000171805 -0.000264149 -0.000229105 17 1 -0.000421661 0.000242275 0.000150299 18 1 0.000178946 -0.000060017 0.000467848 19 1 0.000153124 0.000315994 0.001490108 20 1 0.000607408 -0.000018905 0.000255985 21 8 -0.001499303 -0.000030257 0.002093974 22 8 -0.000651970 0.000357463 -0.001645665 23 8 -0.000341460 -0.000145676 -0.000120770 ------------------------------------------------------------------- Cartesian Forces: Max 0.004989429 RMS 0.001306305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005430802 RMS 0.000653770 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 26 28 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 --- -0.07295 -0.00160 0.00399 0.01245 0.01428 Eigenvalues --- 0.01565 0.01770 0.01957 0.02265 0.02716 Eigenvalues --- 0.02850 0.03085 0.03623 0.03733 0.03997 Eigenvalues --- 0.04184 0.04460 0.05078 0.05221 0.05633 Eigenvalues --- 0.06077 0.06908 0.06943 0.07272 0.07423 Eigenvalues --- 0.08312 0.08574 0.08899 0.09081 0.10306 Eigenvalues --- 0.10904 0.11521 0.11720 0.13988 0.15685 Eigenvalues --- 0.16032 0.18499 0.21395 0.24996 0.25037 Eigenvalues --- 0.26476 0.29798 0.29936 0.31318 0.31380 Eigenvalues --- 0.31479 0.31911 0.32660 0.32745 0.33079 Eigenvalues --- 0.33265 0.33576 0.33842 0.34085 0.34239 Eigenvalues --- 0.34703 0.37940 0.41383 0.42666 0.52201 Eigenvalues --- 0.56181 0.97216 0.997071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D8 D89 1 0.47871 0.47490 0.16148 -0.14786 -0.14628 D67 R17 D17 D5 D14 1 0.14485 -0.14456 -0.14067 -0.13447 0.12495 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03668 0.11071 0.00154 -0.07295 2 R2 0.05937 -0.10567 -0.00237 -0.00160 3 R3 -0.00302 0.00472 0.00024 0.00399 4 R4 0.05508 -0.09526 -0.00041 0.01245 5 R5 -0.00311 0.00285 0.00021 0.01428 6 R6 0.03428 -0.02019 -0.00030 0.01565 7 R7 -0.35573 0.47871 -0.00003 0.01770 8 R8 0.00743 -0.00171 0.00005 0.01957 9 R9 0.00498 -0.00260 0.00004 0.02265 10 R10 0.01473 -0.00326 0.00045 0.02716 11 R11 -0.00303 0.00187 -0.00008 0.02850 12 R12 0.02928 -0.02358 0.00047 0.03085 13 R13 -0.00314 0.00561 -0.00005 0.03623 14 R14 -0.00155 -0.00553 0.00014 0.03733 15 R15 -0.35470 0.47490 -0.00008 0.03997 16 R16 0.00777 -0.00411 0.00048 0.04184 17 R17 0.07415 -0.14456 -0.00013 0.04460 18 R18 0.00468 -0.01579 -0.00023 0.05078 19 R19 0.01486 -0.00801 -0.00005 0.05221 20 R20 0.00236 -0.02499 0.00001 0.05633 21 R21 0.14844 0.10142 -0.00041 0.06077 22 R22 0.01454 -0.01218 0.00007 0.06908 23 R23 -0.00181 -0.02459 -0.00033 0.06943 24 R24 0.00109 -0.01776 -0.00033 0.07272 25 R25 -0.00170 -0.02524 -0.00033 0.07423 26 R26 0.00094 -0.01754 -0.00013 0.08312 27 A1 -0.01853 0.00830 -0.00046 0.08574 28 A2 0.02882 -0.03179 -0.00003 0.08899 29 A3 -0.00586 0.02196 0.00003 0.09081 30 A4 -0.01935 0.01541 0.00008 0.10306 31 A5 0.02950 -0.03467 0.00055 0.10904 32 A6 -0.00582 0.01884 -0.00013 0.11521 33 A7 -0.04190 0.03654 0.00108 0.11720 34 A8 0.03098 -0.01890 0.00005 0.13988 35 A9 -0.01996 0.01643 -0.00024 0.15685 36 A10 0.09398 -0.07065 0.00013 0.16032 37 A11 -0.00685 0.00308 -0.00112 0.18499 38 A12 0.04397 -0.04826 -0.00061 0.21395 39 A13 -0.02918 0.02132 -0.00005 0.24996 40 A14 0.01064 0.02495 0.00037 0.25037 41 A15 0.00803 -0.02734 0.00026 0.26476 42 A16 0.00613 0.00399 0.00058 0.29798 43 A17 0.00882 -0.01879 -0.00048 0.29936 44 A18 -0.00275 -0.00801 0.00012 0.31318 45 A19 -0.01093 0.01537 -0.00013 0.31380 46 A20 0.00337 -0.02584 -0.00007 0.31479 47 A21 0.00152 0.01259 0.00037 0.31911 48 A22 0.00297 -0.01606 0.00012 0.32660 49 A23 -0.00239 0.00070 -0.00011 0.32745 50 A24 0.00682 0.01199 -0.00024 0.33079 51 A25 -0.04185 0.03860 0.00047 0.33265 52 A26 0.04947 -0.03162 0.00005 0.33576 53 A27 -0.01666 0.01193 -0.00022 0.33842 54 A28 0.08771 -0.09248 0.00021 0.34085 55 A29 -0.00140 0.00735 -0.00016 0.34239 56 A30 0.03084 -0.03911 0.00062 0.34703 57 A31 -0.01324 0.03570 -0.00381 0.37940 58 A32 0.03400 -0.03232 0.00015 0.41383 59 A33 0.15191 -0.11622 -0.00102 0.42666 60 A34 -0.01425 0.01233 -0.00565 0.52201 61 A35 -0.04914 0.03948 -0.00342 0.56181 62 A36 -0.02546 0.00603 0.00011 0.97216 63 A37 0.03099 -0.05366 -0.00087 0.99707 64 A38 0.00887 -0.03673 0.000001000.00000 65 A39 0.12998 -0.06313 0.000001000.00000 66 A40 -0.00932 0.01767 0.000001000.00000 67 A41 0.00725 -0.04770 0.000001000.00000 68 A42 -0.06501 0.04285 0.000001000.00000 69 A43 0.02172 -0.01161 0.000001000.00000 70 A44 -0.02243 0.02335 0.000001000.00000 71 A45 0.12278 -0.05936 0.000001000.00000 72 A46 0.00591 -0.00499 0.000001000.00000 73 A47 0.00230 0.00249 0.000001000.00000 74 A48 -0.00823 0.00238 0.000001000.00000 75 A49 0.00784 -0.00539 0.000001000.00000 76 A50 0.00094 0.00427 0.000001000.00000 77 A51 -0.00857 0.00084 0.000001000.00000 78 A52 -0.10604 0.07357 0.000001000.00000 79 A53 0.00992 -0.02254 0.000001000.00000 80 D1 -0.00996 0.02225 0.000001000.00000 81 D2 0.01834 0.02136 0.000001000.00000 82 D3 -0.03875 0.03021 0.000001000.00000 83 D4 -0.01045 0.02932 0.000001000.00000 84 D5 0.15330 -0.13447 0.000001000.00000 85 D6 0.02702 -0.01292 0.000001000.00000 86 D7 -0.03663 0.05027 0.000001000.00000 87 D8 0.18569 -0.14786 0.000001000.00000 88 D9 0.05941 -0.02631 0.000001000.00000 89 D10 -0.00424 0.03688 0.000001000.00000 90 D11 -0.15037 0.11871 0.000001000.00000 91 D12 -0.03137 0.03282 0.000001000.00000 92 D13 0.03612 -0.03286 0.000001000.00000 93 D14 -0.18238 0.12495 0.000001000.00000 94 D15 -0.06338 0.03905 0.000001000.00000 95 D16 0.00411 -0.02663 0.000001000.00000 96 D17 0.15897 -0.14067 0.000001000.00000 97 D18 0.15337 -0.09951 0.000001000.00000 98 D19 0.16006 -0.11156 0.000001000.00000 99 D20 0.07857 -0.08687 0.000001000.00000 100 D21 0.07297 -0.04571 0.000001000.00000 101 D22 0.07966 -0.05775 0.000001000.00000 102 D23 -0.02133 0.00644 0.000001000.00000 103 D24 -0.02693 0.04760 0.000001000.00000 104 D25 -0.02025 0.03556 0.000001000.00000 105 D26 -0.01250 -0.02867 0.000001000.00000 106 D27 -0.01582 -0.01578 0.000001000.00000 107 D28 -0.02160 -0.02197 0.000001000.00000 108 D29 -0.03152 -0.00804 0.000001000.00000 109 D30 -0.03484 0.00485 0.000001000.00000 110 D31 -0.04062 -0.00135 0.000001000.00000 111 D32 -0.00362 -0.03549 0.000001000.00000 112 D33 -0.00694 -0.02259 0.000001000.00000 113 D34 -0.01272 -0.02879 0.000001000.00000 114 D35 -0.02007 0.03100 0.000001000.00000 115 D36 -0.01905 0.05967 0.000001000.00000 116 D37 -0.03006 0.05295 0.000001000.00000 117 D38 -0.01706 -0.02120 0.000001000.00000 118 D39 -0.01605 0.00747 0.000001000.00000 119 D40 -0.02706 0.00076 0.000001000.00000 120 D41 -0.02234 -0.00288 0.000001000.00000 121 D42 -0.02132 0.02579 0.000001000.00000 122 D43 -0.03233 0.01908 0.000001000.00000 123 D44 0.05233 -0.05710 0.000001000.00000 124 D45 0.02683 -0.00810 0.000001000.00000 125 D46 0.03898 -0.03292 0.000001000.00000 126 D47 -0.12990 0.09726 0.000001000.00000 127 D48 -0.02719 0.01200 0.000001000.00000 128 D49 0.05415 -0.07977 0.000001000.00000 129 D50 -0.13049 0.06311 0.000001000.00000 130 D51 -0.02779 -0.02215 0.000001000.00000 131 D52 0.05356 -0.11392 0.000001000.00000 132 D53 -0.12201 0.06882 0.000001000.00000 133 D54 -0.01930 -0.01644 0.000001000.00000 134 D55 0.06204 -0.10821 0.000001000.00000 135 D56 -0.00792 -0.02853 0.000001000.00000 136 D57 -0.01391 -0.01716 0.000001000.00000 137 D58 -0.00934 -0.03481 0.000001000.00000 138 D59 0.01411 -0.05004 0.000001000.00000 139 D60 0.00812 -0.03867 0.000001000.00000 140 D61 0.01270 -0.05631 0.000001000.00000 141 D62 -0.01203 -0.02701 0.000001000.00000 142 D63 -0.01802 -0.01564 0.000001000.00000 143 D64 -0.01344 -0.03329 0.000001000.00000 144 D65 0.00865 0.03884 0.000001000.00000 145 D66 0.02751 -0.01727 0.000001000.00000 146 D67 -0.15657 0.14485 0.000001000.00000 147 D68 -0.01828 0.05547 0.000001000.00000 148 D69 0.00057 -0.00064 0.000001000.00000 149 D70 -0.02372 0.02296 0.000001000.00000 150 D71 -0.18351 0.16148 0.000001000.00000 151 D72 0.17598 -0.06771 0.000001000.00000 152 D73 0.19484 -0.12382 0.000001000.00000 153 D74 0.17054 -0.10023 0.000001000.00000 154 D75 0.01075 0.03830 0.000001000.00000 155 D76 0.00620 -0.06999 0.000001000.00000 156 D77 0.01521 -0.08243 0.000001000.00000 157 D78 0.00096 -0.04020 0.000001000.00000 158 D79 0.00997 -0.05265 0.000001000.00000 159 D80 -0.18891 0.08602 0.000001000.00000 160 D81 -0.17990 0.07357 0.000001000.00000 161 D82 0.03251 -0.02633 0.000001000.00000 162 D83 0.02727 -0.05531 0.000001000.00000 163 D84 -0.00192 0.04136 0.000001000.00000 164 D85 -0.00717 0.01238 0.000001000.00000 165 D86 0.01902 -0.03112 0.000001000.00000 166 D87 0.01378 -0.06009 0.000001000.00000 167 D88 0.18589 -0.11730 0.000001000.00000 168 D89 0.18065 -0.14628 0.000001000.00000 169 D90 -0.00761 -0.00614 0.000001000.00000 170 D91 0.00726 -0.05570 0.000001000.00000 171 D92 0.07866 -0.10620 0.000001000.00000 172 D93 0.00212 -0.06565 0.000001000.00000 173 D94 0.00623 -0.04276 0.000001000.00000 174 D95 -0.00179 0.06536 0.000001000.00000 175 D96 -0.00900 0.07506 0.000001000.00000 RFO step: Lambda0=3.270676253D-05 Lambda=-3.36930032D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05852790 RMS(Int)= 0.00739186 Iteration 2 RMS(Cart)= 0.00729460 RMS(Int)= 0.00095173 Iteration 3 RMS(Cart)= 0.00012440 RMS(Int)= 0.00094297 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00094297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64786 -0.00251 0.00000 -0.03624 -0.03493 2.61293 R2 2.62613 0.00068 0.00000 0.03124 0.03188 2.65801 R3 2.07823 -0.00009 0.00000 -0.00104 -0.00104 2.07719 R4 2.64203 -0.00543 0.00000 -0.04730 -0.04670 2.59533 R5 2.07875 -0.00078 0.00000 -0.00752 -0.00752 2.07123 R6 2.81592 -0.00021 0.00000 -0.00207 -0.00232 2.81360 R7 4.07911 0.00087 0.00000 0.04584 0.04552 4.12463 R8 2.08391 -0.00061 0.00000 -0.00674 -0.00674 2.07717 R9 2.87776 -0.00131 0.00000 -0.00918 -0.00949 2.86827 R10 2.12310 -0.00005 0.00000 0.00049 0.00134 2.12445 R11 2.12977 -0.00013 0.00000 -0.00306 -0.00306 2.12671 R12 2.81450 -0.00068 0.00000 -0.00025 -0.00021 2.81429 R13 2.12787 0.00001 0.00000 0.00090 0.00090 2.12878 R14 2.12481 -0.00008 0.00000 -0.00167 -0.00167 2.12314 R15 4.16425 0.00056 0.00000 -0.16722 -0.16747 3.99679 R16 2.08184 0.00030 0.00000 0.00452 0.00452 2.08636 R17 2.66399 -0.00262 0.00000 -0.00366 -0.00413 2.65986 R18 2.81296 -0.00203 0.00000 -0.01193 -0.01194 2.80102 R19 2.06439 -0.00053 0.00000 -0.00114 -0.00114 2.06325 R20 2.82015 -0.00217 0.00000 -0.03148 -0.03116 2.78899 R21 5.57772 -0.00022 0.00000 -0.13870 -0.13909 5.43863 R22 2.06635 -0.00035 0.00000 -0.00641 -0.00641 2.05994 R23 2.66356 -0.00106 0.00000 -0.00017 -0.00050 2.66306 R24 2.30621 -0.00029 0.00000 0.00207 0.00207 2.30828 R25 2.66703 -0.00129 0.00000 -0.01078 -0.01130 2.65573 R26 2.30696 -0.00052 0.00000 -0.00047 -0.00047 2.30649 A1 2.06558 -0.00010 0.00000 -0.00603 -0.00647 2.05911 A2 2.09873 -0.00021 0.00000 0.00300 0.00329 2.10202 A3 2.10630 0.00030 0.00000 0.00352 0.00368 2.10999 A4 2.05961 0.00072 0.00000 0.00341 0.00292 2.06253 A5 2.09992 -0.00018 0.00000 0.00716 0.00735 2.10727 A6 2.11133 -0.00054 0.00000 -0.01206 -0.01178 2.09954 A7 2.07746 0.00048 0.00000 0.02053 0.01972 2.09718 A8 1.62390 0.00001 0.00000 -0.01005 -0.00998 1.61393 A9 2.10768 -0.00039 0.00000 -0.01265 -0.01211 2.09557 A10 1.76115 -0.00011 0.00000 -0.02591 -0.02571 1.73544 A11 2.02356 -0.00008 0.00000 0.00089 0.00089 2.02445 A12 1.69129 0.00006 0.00000 0.01378 0.01388 1.70518 A13 1.98135 0.00023 0.00000 0.00109 -0.00110 1.98025 A14 1.93199 -0.00006 0.00000 -0.00904 -0.00863 1.92337 A15 1.86302 -0.00008 0.00000 0.01591 0.01657 1.87959 A16 1.92362 -0.00017 0.00000 -0.00953 -0.00839 1.91523 A17 1.90198 -0.00006 0.00000 0.00440 0.00463 1.90661 A18 1.85644 0.00014 0.00000 -0.00187 -0.00230 1.85414 A19 1.98354 -0.00085 0.00000 -0.01074 -0.01276 1.97078 A20 1.90598 -0.00004 0.00000 -0.00626 -0.00594 1.90004 A21 1.91994 0.00043 0.00000 0.00807 0.00884 1.92878 A22 1.87774 0.00048 0.00000 -0.00395 -0.00346 1.87428 A23 1.92198 0.00014 0.00000 0.00529 0.00591 1.92789 A24 1.84929 -0.00012 0.00000 0.00852 0.00824 1.85752 A25 2.10173 -0.00038 0.00000 -0.02908 -0.03212 2.06962 A26 1.60543 -0.00049 0.00000 0.03877 0.03966 1.64509 A27 2.10348 0.00049 0.00000 0.00242 0.00218 2.10567 A28 1.71427 0.00076 0.00000 0.05339 0.05423 1.76850 A29 2.02204 -0.00010 0.00000 -0.00154 -0.00207 2.01997 A30 1.70796 -0.00025 0.00000 -0.01350 -0.01379 1.69418 A31 1.87099 -0.00049 0.00000 0.00680 0.00564 1.87662 A32 1.73858 -0.00033 0.00000 0.01926 0.01996 1.75854 A33 1.54772 0.00058 0.00000 0.03769 0.03862 1.58634 A34 1.86911 0.00064 0.00000 0.00016 -0.00124 1.86787 A35 2.20107 -0.00032 0.00000 -0.00789 -0.00840 2.19267 A36 2.10838 -0.00028 0.00000 -0.02491 -0.02550 2.08288 A37 1.87940 0.00021 0.00000 -0.00812 -0.00839 1.87100 A38 1.74839 -0.00007 0.00000 -0.04139 -0.04081 1.70759 A39 1.57816 -0.00047 0.00000 -0.04187 -0.04118 1.53698 A40 1.86510 0.00011 0.00000 0.00793 0.00554 1.87064 A41 1.74391 0.00032 0.00000 -0.04120 -0.04217 1.70175 A42 2.19186 0.00010 0.00000 0.01885 0.01793 2.20979 A43 1.00766 -0.00005 0.00000 -0.04400 -0.04203 0.96563 A44 2.09548 -0.00001 0.00000 0.02301 0.02149 2.11697 A45 2.21912 -0.00054 0.00000 -0.00004 0.00010 2.21922 A46 1.90365 -0.00022 0.00000 -0.00437 -0.00773 1.89592 A47 2.35282 -0.00011 0.00000 0.00181 0.00328 2.35610 A48 2.02670 0.00034 0.00000 0.00271 0.00417 2.03087 A49 1.90347 -0.00055 0.00000 -0.00524 -0.01074 1.89273 A50 2.35563 0.00014 0.00000 -0.00521 -0.00511 2.35053 A51 2.02374 0.00042 0.00000 0.01312 0.01319 2.03692 A52 1.28384 0.00028 0.00000 0.05298 0.05292 1.33676 A53 1.88259 0.00005 0.00000 0.00925 0.00326 1.88584 D1 -0.00423 -0.00009 0.00000 -0.00418 -0.00450 -0.00873 D2 2.97087 -0.00010 0.00000 -0.01533 -0.01552 2.95536 D3 -2.97732 -0.00009 0.00000 -0.00782 -0.00820 -2.98552 D4 -0.00222 -0.00010 0.00000 -0.01897 -0.01922 -0.02144 D5 0.57212 0.00016 0.00000 0.06644 0.06570 0.63782 D6 -1.18603 -0.00038 0.00000 -0.01514 -0.01499 -1.20102 D7 -2.93705 0.00014 0.00000 -0.02317 -0.02342 -2.96047 D8 -2.73874 0.00011 0.00000 0.07004 0.06937 -2.66936 D9 1.78631 -0.00043 0.00000 -0.01153 -0.01132 1.77499 D10 0.03528 0.00009 0.00000 -0.01956 -0.01975 0.01553 D11 -0.60902 0.00010 0.00000 0.00315 0.00335 -0.60567 D12 1.21053 0.00008 0.00000 -0.02879 -0.02890 1.18163 D13 2.95391 0.00009 0.00000 -0.02077 -0.02056 2.93335 D14 2.70020 0.00008 0.00000 0.01244 0.01241 2.71262 D15 -1.76343 0.00005 0.00000 -0.01950 -0.01984 -1.78327 D16 -0.02005 0.00006 0.00000 -0.01147 -0.01150 -0.03155 D17 0.63230 -0.00003 0.00000 -0.07033 -0.07088 0.56142 D18 2.80632 -0.00013 0.00000 -0.08930 -0.08947 2.71686 D19 -1.46358 -0.00004 0.00000 -0.08723 -0.08740 -1.55098 D20 -1.10807 -0.00011 0.00000 -0.04899 -0.04894 -1.15701 D21 1.06595 -0.00021 0.00000 -0.06796 -0.06752 0.99843 D22 3.07923 -0.00012 0.00000 -0.06589 -0.06545 3.01378 D23 -2.91081 -0.00010 0.00000 -0.05105 -0.05123 -2.96204 D24 -0.73679 -0.00019 0.00000 -0.07002 -0.06982 -0.80661 D25 1.27650 -0.00010 0.00000 -0.06795 -0.06775 1.20874 D26 -1.02115 -0.00023 0.00000 -0.04505 -0.04498 -1.06612 D27 -2.96723 -0.00038 0.00000 -0.03405 -0.03231 -2.99954 D28 1.20965 -0.00026 0.00000 -0.04390 -0.04361 1.16604 D29 1.07918 0.00025 0.00000 -0.03091 -0.03124 1.04794 D30 -0.86691 0.00010 0.00000 -0.01992 -0.01857 -0.88548 D31 -2.97321 0.00022 0.00000 -0.02977 -0.02987 -3.00308 D32 -3.14156 0.00015 0.00000 -0.03231 -0.03274 3.10889 D33 1.19554 0.00000 0.00000 -0.02132 -0.02007 1.17547 D34 -0.91076 0.00013 0.00000 -0.03116 -0.03137 -0.94213 D35 -0.08714 0.00041 0.00000 0.13264 0.13276 0.04562 D36 -2.18364 0.00038 0.00000 0.14917 0.14943 -2.03421 D37 2.07693 0.00030 0.00000 0.13795 0.13793 2.21486 D38 -2.26568 0.00044 0.00000 0.15130 0.15141 -2.11427 D39 1.92102 0.00042 0.00000 0.16782 0.16808 2.08909 D40 -0.10160 0.00034 0.00000 0.15661 0.15658 0.05497 D41 1.98650 0.00041 0.00000 0.15640 0.15625 2.14275 D42 -0.10999 0.00038 0.00000 0.17292 0.17292 0.06292 D43 -2.13261 0.00030 0.00000 0.16171 0.16142 -1.97120 D44 -0.71461 -0.00006 0.00000 0.01049 0.01159 -0.70302 D45 1.49191 0.00007 0.00000 -0.00182 -0.00213 1.48978 D46 -2.73200 -0.00002 0.00000 -0.00270 -0.00234 -2.73434 D47 -0.49874 0.00024 0.00000 -0.12707 -0.12626 -0.62500 D48 1.19779 0.00004 0.00000 -0.05512 -0.05539 1.14239 D49 2.99402 0.00014 0.00000 -0.04262 -0.04269 2.95133 D50 1.61365 -0.00001 0.00000 -0.14455 -0.14397 1.46968 D51 -2.97301 -0.00021 0.00000 -0.07261 -0.07311 -3.04611 D52 -1.17678 -0.00011 0.00000 -0.06010 -0.06040 -1.23718 D53 -2.66171 0.00019 0.00000 -0.13388 -0.13303 -2.79473 D54 -0.96518 -0.00001 0.00000 -0.06194 -0.06216 -1.02734 D55 0.83105 0.00009 0.00000 -0.04943 -0.04945 0.78160 D56 1.05176 -0.00066 0.00000 -0.05280 -0.05217 0.99959 D57 2.99563 -0.00024 0.00000 -0.04290 -0.04361 2.95202 D58 -1.17507 -0.00044 0.00000 -0.05986 -0.05965 -1.23472 D59 -1.06228 -0.00027 0.00000 -0.03736 -0.03733 -1.09961 D60 0.88159 0.00015 0.00000 -0.02745 -0.02877 0.85282 D61 2.99408 -0.00005 0.00000 -0.04441 -0.04482 2.94927 D62 -3.11641 -0.00028 0.00000 -0.04495 -0.04452 3.12226 D63 -1.17254 0.00014 0.00000 -0.03504 -0.03596 -1.20849 D64 0.93995 -0.00006 0.00000 -0.05201 -0.05200 0.88795 D65 -0.01700 -0.00036 0.00000 0.04452 0.04456 0.02755 D66 1.84842 -0.00031 0.00000 -0.00216 -0.00243 1.84599 D67 -1.82769 0.00004 0.00000 0.09728 0.09745 -1.73024 D68 -1.86959 -0.00006 0.00000 0.02002 0.02024 -1.84935 D69 -0.00417 -0.00001 0.00000 -0.02666 -0.02674 -0.03091 D70 -1.03596 -0.00004 0.00000 0.02940 0.02851 -1.00745 D71 2.60291 0.00035 0.00000 0.07278 0.07314 2.67604 D72 1.75099 -0.00013 0.00000 0.09615 0.09627 1.84726 D73 -2.66677 -0.00009 0.00000 0.04947 0.04928 -2.61749 D74 2.58463 -0.00011 0.00000 0.10552 0.10453 2.68916 D75 -0.05970 0.00027 0.00000 0.14890 0.14916 0.08946 D76 -1.96521 0.00074 0.00000 0.11659 0.11726 -1.84795 D77 1.14627 0.00106 0.00000 0.23609 0.23659 1.38285 D78 -0.01986 0.00027 0.00000 0.13169 0.13106 0.11120 D79 3.09161 0.00059 0.00000 0.25119 0.25039 -2.94118 D80 2.67339 0.00031 0.00000 0.06555 0.06579 2.73918 D81 -0.49833 0.00062 0.00000 0.18506 0.18512 -0.31320 D82 1.98413 -0.00003 0.00000 -0.10979 -0.10958 1.87456 D83 -1.16327 0.00017 0.00000 -0.07577 -0.07566 -1.23893 D84 0.02694 -0.00026 0.00000 -0.08687 -0.08610 -0.05916 D85 -3.12046 -0.00006 0.00000 -0.05285 -0.05219 3.11054 D86 1.61924 0.00004 0.00000 -0.15473 -0.15530 1.46394 D87 -1.52816 0.00024 0.00000 -0.12071 -0.12139 -1.64955 D88 -2.61549 -0.00063 0.00000 -0.17854 -0.17860 -2.79409 D89 0.52029 -0.00043 0.00000 -0.14452 -0.14468 0.37561 D90 -1.21426 -0.00010 0.00000 -0.05294 -0.05232 -1.26658 D91 -3.02522 -0.00003 0.00000 -0.08621 -0.08675 -3.11197 D92 1.41902 -0.00022 0.00000 -0.08994 -0.09019 1.32883 D93 -0.03933 0.00043 0.00000 0.16901 0.16877 0.12944 D94 3.10685 0.00027 0.00000 0.14213 0.14200 -3.03433 D95 0.03673 -0.00044 0.00000 -0.18576 -0.18512 -0.14839 D96 -3.08116 -0.00069 0.00000 -0.27949 -0.27980 2.92223 Item Value Threshold Converged? Maximum Force 0.005431 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.342260 0.001800 NO RMS Displacement 0.060646 0.001200 NO Predicted change in Energy=-3.244075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128890 -1.455030 1.311804 2 6 0 0.186357 -0.073521 1.312378 3 6 0 1.414368 0.524466 1.168835 4 6 0 2.627148 -0.106502 1.758619 5 6 0 2.568241 -1.622991 1.782817 6 6 0 1.332437 -2.165472 1.153218 7 6 0 1.598743 -1.575665 -0.860353 8 6 0 1.616324 -0.168572 -0.890999 9 6 0 3.016527 0.245315 -1.106226 10 6 0 2.988222 -2.032286 -1.100924 11 1 0 -0.840505 -1.972017 1.276512 12 1 0 -0.730011 0.525304 1.257589 13 1 0 1.481590 1.603160 0.968540 14 1 0 3.546942 0.228892 1.206049 15 1 0 2.734902 0.277300 2.811058 16 1 0 1.323524 -3.255107 0.975587 17 1 0 2.580861 -1.970937 2.854160 18 1 0 3.481501 -2.060249 1.295941 19 1 0 0.785528 0.486399 -1.153771 20 1 0 0.765883 -2.208333 -1.173643 21 8 0 3.828718 -0.906198 -1.123504 22 8 0 3.506936 -3.108998 -1.348604 23 8 0 3.590009 1.315551 -1.239448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382704 0.000000 3 C 2.364593 1.373392 0.000000 4 C 2.873928 2.481468 1.488893 0.000000 5 C 2.490080 2.880199 2.513955 1.517826 0.000000 6 C 1.406557 2.390626 2.691231 2.506421 1.489259 7 C 2.625507 2.995335 2.926115 3.174125 2.815761 8 C 2.952926 2.628443 2.182659 2.836564 3.189165 9 C 4.132371 3.736464 2.796558 2.912512 3.469595 10 C 3.785533 4.184643 3.763749 3.466411 2.942765 11 H 1.099203 2.158707 3.365780 3.967013 3.463772 12 H 2.159253 1.096049 2.146215 3.452641 3.971084 13 H 3.361570 2.146419 1.099190 2.204421 3.500273 14 H 3.811805 3.375840 2.153281 1.124208 2.172553 15 H 3.469875 2.977281 2.121745 1.125408 2.167063 16 H 2.186429 3.395448 3.785601 3.496611 2.205616 17 H 2.942310 3.422124 3.229252 2.162977 1.126500 18 H 3.406838 3.847771 3.312091 2.181999 1.123515 19 H 3.206147 2.598924 2.406530 3.496443 4.031271 20 H 2.674074 3.327698 3.657311 4.059577 3.511663 21 O 4.463258 4.460232 3.623631 3.223339 3.247968 22 O 4.607014 5.226968 4.890644 4.409517 3.590983 23 O 5.115110 4.475063 3.340517 3.455104 4.337410 6 7 8 9 10 6 C 0.000000 7 C 2.115008 0.000000 8 C 2.871763 1.407536 0.000000 9 C 3.708522 2.320890 1.475871 0.000000 10 C 2.800093 1.482238 2.323705 2.277783 0.000000 11 H 2.185018 3.266990 3.739856 5.046850 4.507215 12 H 3.391882 3.784554 3.256252 4.438757 5.092063 13 H 3.776102 3.669265 2.571979 2.916236 4.446245 14 H 3.261871 3.364807 2.877999 2.372388 3.278296 15 H 3.268406 4.266567 3.892974 3.927524 4.549941 16 H 1.104055 2.503387 3.618919 4.410573 2.928892 17 H 2.118870 3.862435 4.266740 4.559192 3.976481 18 H 2.156367 2.903309 3.440936 3.361879 2.447258 19 H 3.557208 2.235961 1.090073 2.244491 3.346406 20 H 2.395225 1.091823 2.227950 3.330216 2.230487 21 O 3.605642 2.343123 2.343681 1.409232 1.405354 22 O 3.446418 2.496136 3.525609 3.398626 1.220539 23 O 4.789468 3.531003 2.493887 1.221489 3.404314 11 12 13 14 15 11 H 0.000000 12 H 2.499836 0.000000 13 H 4.274209 2.477196 0.000000 14 H 4.909038 4.287522 2.492129 0.000000 15 H 4.494195 3.805312 2.592985 1.799390 0.000000 16 H 2.533752 4.311385 4.860843 4.139438 4.223605 17 H 3.767588 4.443213 4.187855 2.913560 2.253920 18 H 4.322951 4.942003 4.186575 2.291840 2.883942 19 H 3.820218 2.848337 2.497171 3.641493 4.423082 20 H 2.939317 3.952387 4.430425 4.397419 5.092470 21 O 5.357023 5.338615 4.022752 2.606654 4.251808 22 O 5.204249 6.160528 5.628109 4.203494 5.419025 23 O 6.063630 5.051955 3.066490 2.676404 4.267994 16 17 18 19 20 16 H 0.000000 17 H 2.599813 0.000000 18 H 2.487404 1.801992 0.000000 19 H 4.338488 5.032419 4.444635 0.000000 20 H 2.454768 4.424218 3.673603 2.694878 0.000000 21 O 4.024867 4.302630 2.702981 3.346827 3.328518 22 O 3.192256 4.451519 2.845020 4.513414 2.890533 23 O 5.561857 5.345747 4.223269 2.925739 4.516391 21 22 23 21 O 0.000000 22 O 2.237530 0.000000 23 O 2.237542 4.426675 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.269272 0.770245 -0.664174 2 6 0 2.321670 -0.611466 -0.664160 3 6 0 1.422764 -1.294461 0.117947 4 6 0 0.989768 -0.730678 1.426176 5 6 0 0.947582 0.786430 1.446127 6 6 0 1.289802 1.393457 0.129960 7 6 0 -0.325184 0.732240 -1.064977 8 6 0 -0.266876 -0.673155 -1.116191 9 6 0 -1.347189 -1.186088 -0.251309 10 6 0 -1.474084 1.087544 -0.198480 11 1 0 2.867193 1.350156 -1.381420 12 1 0 2.942820 -1.148520 -1.390155 13 1 0 1.301648 -2.380304 -0.002437 14 1 0 -0.016531 -1.142207 1.712271 15 1 0 1.711886 -1.091950 2.210122 16 1 0 1.094143 2.475956 0.035892 17 1 0 1.699898 1.161893 2.195828 18 1 0 -0.057101 1.147747 1.795913 19 1 0 0.147747 -1.277653 -1.922992 20 1 0 -0.030909 1.410737 -1.868171 21 8 0 -1.986769 -0.092764 0.366360 22 8 0 -2.078160 2.119722 0.045278 23 8 0 -1.763315 -2.295742 0.044566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2279634 0.8869204 0.6808613 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7862371002 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 -0.001388 -0.000742 -0.022913 Ang= -2.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.479091406870E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9990 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 0.000960346 -0.017831705 -0.000070636 2 6 -0.021509988 -0.001748715 0.002299936 3 6 0.024963789 0.012805062 -0.004112574 4 6 0.003529231 0.002543139 0.000130175 5 6 -0.000005282 -0.002175422 0.001467145 6 6 -0.005191916 -0.000386890 -0.002222876 7 6 -0.009210460 -0.008216533 0.004447033 8 6 -0.006480255 0.008231710 0.005242570 9 6 0.005309788 0.005120231 0.002257049 10 6 0.002670270 -0.002428864 -0.004388448 11 1 0.000282438 -0.001186463 -0.000264082 12 1 -0.004019318 0.001312121 0.000561176 13 1 0.001673374 0.003139164 -0.000518835 14 1 0.000478494 0.000723526 0.000559164 15 1 -0.000307235 0.000400552 0.000315615 16 1 -0.001068632 0.001028433 0.001007828 17 1 0.000191057 -0.000719422 -0.000159643 18 1 -0.000026339 0.000510359 -0.000412787 19 1 -0.001095628 0.000093732 -0.003098150 20 1 -0.002322487 -0.000485897 -0.001102492 21 8 0.009410416 0.000732447 -0.005598881 22 8 0.001335908 0.000068656 0.004131156 23 8 0.000432429 -0.001529222 -0.000469443 ------------------------------------------------------------------- Cartesian Forces: Max 0.024963789 RMS 0.005711716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027915083 RMS 0.003058452 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 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 --- -0.07320 0.00240 0.00410 0.01263 0.01330 Eigenvalues --- 0.01631 0.01776 0.01957 0.02257 0.02708 Eigenvalues --- 0.02814 0.03123 0.03641 0.03735 0.04061 Eigenvalues --- 0.04138 0.04497 0.05060 0.05212 0.05687 Eigenvalues --- 0.06064 0.06910 0.06948 0.07171 0.07368 Eigenvalues --- 0.08475 0.08494 0.08814 0.09040 0.10270 Eigenvalues --- 0.10754 0.11391 0.11637 0.13875 0.15673 Eigenvalues --- 0.16030 0.18452 0.21351 0.24918 0.25023 Eigenvalues --- 0.26556 0.29708 0.29908 0.31318 0.31381 Eigenvalues --- 0.31480 0.32038 0.32650 0.32750 0.33023 Eigenvalues --- 0.33202 0.33575 0.33816 0.34088 0.34219 Eigenvalues --- 0.34608 0.38416 0.41328 0.42660 0.52716 Eigenvalues --- 0.56834 0.97216 0.997371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 D71 D8 R17 1 0.48284 0.47755 0.15979 -0.14871 -0.14434 D89 D67 D17 D5 D14 1 -0.14238 0.14154 -0.13622 -0.13464 0.12564 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03071 0.10995 -0.00365 -0.07320 2 R2 0.05217 -0.10549 -0.00002 0.00240 3 R3 -0.00269 0.00480 0.00232 0.00410 4 R4 0.05909 -0.09871 -0.00123 0.01263 5 R5 -0.00186 0.00234 0.00015 0.01330 6 R6 0.03191 -0.01959 0.00164 0.01631 7 R7 -0.34971 0.47755 0.00067 0.01776 8 R8 0.00796 -0.00207 -0.00026 0.01957 9 R9 0.00711 -0.00321 0.00003 0.02257 10 R10 0.01362 -0.00257 -0.00052 0.02708 11 R11 -0.00235 0.00187 -0.00089 0.02814 12 R12 0.02860 -0.02406 -0.00131 0.03123 13 R13 -0.00307 0.00546 0.00015 0.03641 14 R14 -0.00120 -0.00548 -0.00038 0.03735 15 R15 -0.31774 0.48284 0.00036 0.04061 16 R16 0.00669 -0.00392 0.00084 0.04138 17 R17 0.07143 -0.14434 0.00029 0.04497 18 R18 0.00635 -0.01687 0.00017 0.05060 19 R19 0.01433 -0.00840 -0.00060 0.05212 20 R20 0.00501 -0.02427 0.00003 0.05687 21 R21 0.19283 0.10587 0.00040 0.06064 22 R22 0.01478 -0.01212 -0.00062 0.06910 23 R23 -0.00232 -0.02462 0.00021 0.06948 24 R24 0.00090 -0.01749 -0.00010 0.07171 25 R25 0.00087 -0.02580 -0.00010 0.07368 26 R26 0.00112 -0.01718 -0.00052 0.08475 27 A1 -0.01790 0.00948 0.00138 0.08494 28 A2 0.02763 -0.03278 -0.00022 0.08814 29 A3 -0.00607 0.02170 0.00006 0.09040 30 A4 -0.02002 0.01604 0.00018 0.10270 31 A5 0.02764 -0.03484 0.00030 0.10754 32 A6 -0.00324 0.01834 0.00072 0.11391 33 A7 -0.04222 0.03548 -0.00144 0.11637 34 A8 0.02882 -0.01929 -0.00177 0.13875 35 A9 -0.01595 0.01435 0.00119 0.15673 36 A10 0.09895 -0.06933 -0.00029 0.16030 37 A11 -0.00528 0.00258 0.00399 0.18452 38 A12 0.03711 -0.04766 0.00475 0.21351 39 A13 -0.02721 0.01927 -0.00121 0.24918 40 A14 0.00981 0.02783 -0.00202 0.25023 41 A15 0.00422 -0.02725 -0.00155 0.26556 42 A16 0.00948 0.00450 -0.00256 0.29708 43 A17 0.00768 -0.01829 0.00215 0.29908 44 A18 -0.00258 -0.00907 -0.00045 0.31318 45 A19 -0.00941 0.01618 0.00006 0.31381 46 A20 0.00356 -0.02537 -0.00002 0.31480 47 A21 0.00121 0.01140 -0.00233 0.32038 48 A22 0.00406 -0.01621 -0.00039 0.32650 49 A23 -0.00329 0.00084 0.00092 0.32750 50 A24 0.00496 0.01150 0.00145 0.33023 51 A25 -0.04214 0.04437 -0.00191 0.33202 52 A26 0.04259 -0.03558 -0.00010 0.33575 53 A27 -0.02045 0.01687 0.00113 0.33816 54 A28 0.08183 -0.09572 -0.00126 0.34088 55 A29 -0.00496 0.01297 0.00034 0.34219 56 A30 0.02875 -0.03768 -0.00106 0.34608 57 A31 -0.01668 0.03394 0.01957 0.38416 58 A32 0.02805 -0.03535 -0.00136 0.41328 59 A33 0.14826 -0.11620 0.00495 0.42660 60 A34 -0.01620 0.01733 0.02449 0.52716 61 A35 -0.04996 0.04122 0.02271 0.56834 62 A36 -0.02783 0.00961 -0.00056 0.97216 63 A37 0.03231 -0.05193 0.00008 0.99737 64 A38 0.00824 -0.03647 0.000001000.00000 65 A39 0.13166 -0.06002 0.000001000.00000 66 A40 -0.00661 0.01615 0.000001000.00000 67 A41 0.01391 -0.04264 0.000001000.00000 68 A42 -0.05862 0.03460 0.000001000.00000 69 A43 0.02182 -0.00680 0.000001000.00000 70 A44 -0.01541 0.01556 0.000001000.00000 71 A45 0.11885 -0.06280 0.000001000.00000 72 A46 0.00623 -0.00106 0.000001000.00000 73 A47 0.00292 0.00063 0.000001000.00000 74 A48 -0.00894 0.00108 0.000001000.00000 75 A49 0.01118 -0.00401 0.000001000.00000 76 A50 0.00150 0.00438 0.000001000.00000 77 A51 -0.01209 0.00113 0.000001000.00000 78 A52 -0.11790 0.07175 0.000001000.00000 79 A53 0.00943 -0.01672 0.000001000.00000 80 D1 -0.01216 0.02208 0.000001000.00000 81 D2 0.01522 0.02113 0.000001000.00000 82 D3 -0.03627 0.03072 0.000001000.00000 83 D4 -0.00889 0.02977 0.000001000.00000 84 D5 0.13831 -0.13464 0.000001000.00000 85 D6 0.02793 -0.01273 0.000001000.00000 86 D7 -0.02836 0.05041 0.000001000.00000 87 D8 0.16586 -0.14871 0.000001000.00000 88 D9 0.05548 -0.02680 0.000001000.00000 89 D10 -0.00081 0.03634 0.000001000.00000 90 D11 -0.14848 0.11908 0.000001000.00000 91 D12 -0.02262 0.03245 0.000001000.00000 92 D13 0.03542 -0.03244 0.000001000.00000 93 D14 -0.17900 0.12564 0.000001000.00000 94 D15 -0.05315 0.03901 0.000001000.00000 95 D16 0.00489 -0.02587 0.000001000.00000 96 D17 0.16972 -0.13622 0.000001000.00000 97 D18 0.16983 -0.09502 0.000001000.00000 98 D19 0.17431 -0.10634 0.000001000.00000 99 D20 0.08575 -0.07996 0.000001000.00000 100 D21 0.08586 -0.03875 0.000001000.00000 101 D22 0.09034 -0.05007 0.000001000.00000 102 D23 -0.00889 0.01157 0.000001000.00000 103 D24 -0.00878 0.05277 0.000001000.00000 104 D25 -0.00430 0.04145 0.000001000.00000 105 D26 -0.00564 -0.02861 0.000001000.00000 106 D27 -0.01021 -0.01832 0.000001000.00000 107 D28 -0.01351 -0.02400 0.000001000.00000 108 D29 -0.02764 -0.00695 0.000001000.00000 109 D30 -0.03222 0.00334 0.000001000.00000 110 D31 -0.03552 -0.00234 0.000001000.00000 111 D32 0.00046 -0.03344 0.000001000.00000 112 D33 -0.00412 -0.02316 0.000001000.00000 113 D34 -0.00742 -0.02883 0.000001000.00000 114 D35 -0.04169 0.02269 0.000001000.00000 115 D36 -0.04328 0.04998 0.000001000.00000 116 D37 -0.05207 0.04453 0.000001000.00000 117 D38 -0.04211 -0.03103 0.000001000.00000 118 D39 -0.04370 -0.00374 0.000001000.00000 119 D40 -0.05249 -0.00919 0.000001000.00000 120 D41 -0.04875 -0.01223 0.000001000.00000 121 D42 -0.05034 0.01506 0.000001000.00000 122 D43 -0.05912 0.00961 0.000001000.00000 123 D44 0.04513 -0.05573 0.000001000.00000 124 D45 0.02402 -0.00828 0.000001000.00000 125 D46 0.03660 -0.03266 0.000001000.00000 126 D47 -0.10360 0.10147 0.000001000.00000 127 D48 -0.01777 0.01635 0.000001000.00000 128 D49 0.05844 -0.07516 0.000001000.00000 129 D50 -0.10215 0.06889 0.000001000.00000 130 D51 -0.01632 -0.01623 0.000001000.00000 131 D52 0.05989 -0.10774 0.000001000.00000 132 D53 -0.09570 0.07388 0.000001000.00000 133 D54 -0.00987 -0.01125 0.000001000.00000 134 D55 0.06634 -0.10276 0.000001000.00000 135 D56 0.00353 -0.03188 0.000001000.00000 136 D57 -0.00814 -0.01629 0.000001000.00000 137 D58 0.00081 -0.03754 0.000001000.00000 138 D59 0.01900 -0.04877 0.000001000.00000 139 D60 0.00733 -0.03319 0.000001000.00000 140 D61 0.01628 -0.05443 0.000001000.00000 141 D62 -0.00449 -0.02764 0.000001000.00000 142 D63 -0.01616 -0.01206 0.000001000.00000 143 D64 -0.00721 -0.03330 0.000001000.00000 144 D65 0.00308 0.03537 0.000001000.00000 145 D66 0.02251 -0.01968 0.000001000.00000 146 D67 -0.17118 0.14154 0.000001000.00000 147 D68 -0.01466 0.05362 0.000001000.00000 148 D69 0.00477 -0.00142 0.000001000.00000 149 D70 -0.02238 0.01862 0.000001000.00000 150 D71 -0.18892 0.15979 0.000001000.00000 151 D72 0.16137 -0.07055 0.000001000.00000 152 D73 0.18080 -0.12559 0.000001000.00000 153 D74 0.15366 -0.10555 0.000001000.00000 154 D75 -0.01289 0.03562 0.000001000.00000 155 D76 -0.00670 -0.07100 0.000001000.00000 156 D77 -0.01492 -0.09311 0.000001000.00000 157 D78 -0.01889 -0.04249 0.000001000.00000 158 D79 -0.02712 -0.06460 0.000001000.00000 159 D80 -0.19043 0.08410 0.000001000.00000 160 D81 -0.19865 0.06199 0.000001000.00000 161 D82 0.04740 -0.02093 0.000001000.00000 162 D83 0.03741 -0.05159 0.000001000.00000 163 D84 0.01111 0.04484 0.000001000.00000 164 D85 0.00112 0.01417 0.000001000.00000 165 D86 0.04083 -0.02278 0.000001000.00000 166 D87 0.03084 -0.05345 0.000001000.00000 167 D88 0.20552 -0.11171 0.000001000.00000 168 D89 0.19553 -0.14238 0.000001000.00000 169 D90 -0.00091 -0.00083 0.000001000.00000 170 D91 0.01788 -0.04995 0.000001000.00000 171 D92 0.08603 -0.09882 0.000001000.00000 172 D93 -0.02213 -0.07372 0.000001000.00000 173 D94 -0.01408 -0.04952 0.000001000.00000 174 D95 0.02400 0.07386 0.000001000.00000 175 D96 0.03108 0.09170 0.000001000.00000 RFO step: Lambda0=1.818644871D-04 Lambda=-4.45275614D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02084466 RMS(Int)= 0.00054534 Iteration 2 RMS(Cart)= 0.00065248 RMS(Int)= 0.00012907 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00012907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61293 0.01278 0.00000 0.02539 0.02549 2.63842 R2 2.65801 -0.00328 0.00000 -0.01993 -0.01989 2.63812 R3 2.07719 0.00032 0.00000 -0.00011 -0.00011 2.07708 R4 2.59533 0.02792 0.00000 0.04847 0.04853 2.64387 R5 2.07123 0.00405 0.00000 0.00748 0.00748 2.07871 R6 2.81360 0.00098 0.00000 0.00125 0.00121 2.81481 R7 4.12463 -0.00079 0.00000 0.00250 0.00248 4.12711 R8 2.07717 0.00328 0.00000 0.00641 0.00641 2.08358 R9 2.86827 0.00592 0.00000 0.00788 0.00781 2.87609 R10 2.12445 -0.00016 0.00000 -0.00043 -0.00040 2.12405 R11 2.12671 0.00040 0.00000 0.00113 0.00113 2.12784 R12 2.81429 0.00429 0.00000 0.00255 0.00251 2.81680 R13 2.12878 0.00007 0.00000 -0.00044 -0.00044 2.12833 R14 2.12314 -0.00004 0.00000 0.00005 0.00005 2.12318 R15 3.99679 -0.00001 0.00000 0.05998 0.05995 4.05674 R16 2.08636 -0.00117 0.00000 -0.00347 -0.00347 2.08289 R17 2.65986 0.01038 0.00000 0.00702 0.00700 2.66686 R18 2.80102 0.00930 0.00000 0.01546 0.01543 2.81645 R19 2.06325 0.00237 0.00000 0.00316 0.00316 2.06640 R20 2.78899 0.00966 0.00000 0.02093 0.02097 2.80996 R21 5.43863 0.00086 0.00000 0.04212 0.04215 5.48077 R22 2.05994 0.00164 0.00000 0.00376 0.00376 2.06370 R23 2.66306 0.00400 0.00000 0.00210 0.00211 2.66517 R24 2.30828 -0.00109 0.00000 -0.00250 -0.00250 2.30578 R25 2.65573 0.00567 0.00000 0.00732 0.00728 2.66301 R26 2.30649 -0.00033 0.00000 -0.00134 -0.00134 2.30514 A1 2.05911 0.00051 0.00000 -0.00052 -0.00060 2.05851 A2 2.10202 0.00096 0.00000 0.00215 0.00218 2.10420 A3 2.10999 -0.00144 0.00000 -0.00225 -0.00222 2.10777 A4 2.06253 -0.00401 0.00000 -0.00203 -0.00209 2.06044 A5 2.10727 0.00084 0.00000 -0.00601 -0.00600 2.10127 A6 2.09954 0.00315 0.00000 0.00911 0.00913 2.10867 A7 2.09718 -0.00200 0.00000 -0.00763 -0.00765 2.08953 A8 1.61393 -0.00110 0.00000 -0.00431 -0.00431 1.60961 A9 2.09557 0.00200 0.00000 0.01021 0.01025 2.10582 A10 1.73544 0.00022 0.00000 0.00656 0.00659 1.74203 A11 2.02445 0.00018 0.00000 -0.00236 -0.00238 2.02207 A12 1.70518 0.00049 0.00000 -0.00243 -0.00241 1.70277 A13 1.98025 -0.00053 0.00000 -0.00037 -0.00041 1.97985 A14 1.92337 -0.00057 0.00000 0.00267 0.00269 1.92605 A15 1.87959 0.00037 0.00000 -0.00550 -0.00552 1.87407 A16 1.91523 0.00057 0.00000 0.00418 0.00418 1.91941 A17 1.90661 0.00028 0.00000 -0.00244 -0.00246 1.90415 A18 1.85414 -0.00009 0.00000 0.00132 0.00133 1.85548 A19 1.97078 0.00366 0.00000 0.00978 0.00976 1.98055 A20 1.90004 0.00046 0.00000 0.00298 0.00294 1.90298 A21 1.92878 -0.00247 0.00000 -0.00812 -0.00807 1.92071 A22 1.87428 -0.00189 0.00000 -0.00258 -0.00258 1.87170 A23 1.92789 -0.00045 0.00000 -0.00175 -0.00177 1.92612 A24 1.85752 0.00056 0.00000 -0.00063 -0.00064 1.85689 A25 2.06962 0.00231 0.00000 0.01362 0.01348 2.08310 A26 1.64509 0.00199 0.00000 -0.01312 -0.01307 1.63202 A27 2.10567 -0.00297 0.00000 -0.00692 -0.00695 2.09872 A28 1.76850 -0.00280 0.00000 -0.01155 -0.01144 1.75707 A29 2.01997 0.00050 0.00000 0.00242 0.00235 2.02232 A30 1.69418 0.00097 0.00000 0.00367 0.00365 1.69782 A31 1.87662 0.00138 0.00000 0.00045 0.00034 1.87696 A32 1.75854 0.00156 0.00000 -0.01111 -0.01099 1.74755 A33 1.58634 -0.00205 0.00000 -0.01148 -0.01141 1.57493 A34 1.86787 -0.00343 0.00000 -0.00536 -0.00565 1.86222 A35 2.19267 0.00198 0.00000 0.00647 0.00650 2.19917 A36 2.08288 0.00124 0.00000 0.01173 0.01171 2.09459 A37 1.87100 0.00013 0.00000 0.00184 0.00184 1.87284 A38 1.70759 -0.00021 0.00000 0.01029 0.01033 1.71791 A39 1.53698 0.00099 0.00000 0.01476 0.01480 1.55178 A40 1.87064 -0.00044 0.00000 -0.00073 -0.00100 1.86964 A41 1.70175 -0.00043 0.00000 0.01109 0.01101 1.71276 A42 2.20979 -0.00019 0.00000 -0.00583 -0.00590 2.20389 A43 0.96563 0.00001 0.00000 0.01118 0.01126 0.97689 A44 2.11697 0.00021 0.00000 -0.00567 -0.00576 2.11121 A45 2.21922 0.00105 0.00000 0.00297 0.00297 2.22219 A46 1.89592 0.00196 0.00000 0.00849 0.00787 1.90379 A47 2.35610 0.00037 0.00000 -0.00058 -0.00041 2.35569 A48 2.03087 -0.00231 0.00000 -0.00734 -0.00717 2.02371 A49 1.89273 0.00354 0.00000 0.01382 0.01293 1.90566 A50 2.35053 -0.00054 0.00000 0.00019 0.00025 2.35077 A51 2.03692 -0.00294 0.00000 -0.01097 -0.01092 2.02600 A52 1.33676 -0.00016 0.00000 -0.01041 -0.01043 1.32633 A53 1.88584 -0.00143 0.00000 -0.00441 -0.00532 1.88052 D1 -0.00873 0.00023 0.00000 0.00214 0.00213 -0.00660 D2 2.95536 0.00042 0.00000 0.00988 0.00983 2.96519 D3 -2.98552 0.00020 0.00000 0.00659 0.00662 -2.97890 D4 -0.02144 0.00039 0.00000 0.01433 0.01432 -0.00712 D5 0.63782 -0.00061 0.00000 -0.01728 -0.01728 0.62053 D6 -1.20102 0.00096 0.00000 0.00072 0.00082 -1.20020 D7 -2.96047 -0.00084 0.00000 0.00580 0.00577 -2.95470 D8 -2.66936 -0.00034 0.00000 -0.02132 -0.02134 -2.69071 D9 1.77499 0.00123 0.00000 -0.00332 -0.00324 1.77174 D10 0.01553 -0.00058 0.00000 0.00176 0.00171 0.01724 D11 -0.60567 0.00035 0.00000 0.00606 0.00603 -0.59964 D12 1.18163 -0.00041 0.00000 0.00981 0.00983 1.19146 D13 2.93335 -0.00020 0.00000 0.00594 0.00593 2.93928 D14 2.71262 0.00040 0.00000 -0.00006 -0.00010 2.71251 D15 -1.78327 -0.00036 0.00000 0.00370 0.00370 -1.77957 D16 -0.03155 -0.00015 0.00000 -0.00017 -0.00020 -0.03175 D17 0.56142 -0.00085 0.00000 0.00335 0.00332 0.56474 D18 2.71686 -0.00093 0.00000 0.01060 0.01058 2.72744 D19 -1.55098 -0.00113 0.00000 0.01050 0.01049 -1.54049 D20 -1.15701 0.00083 0.00000 0.00638 0.00638 -1.15063 D21 0.99843 0.00076 0.00000 0.01363 0.01364 1.01207 D22 3.01378 0.00056 0.00000 0.01353 0.01355 3.02733 D23 -2.96204 0.00010 0.00000 0.00630 0.00628 -2.95577 D24 -0.80661 0.00003 0.00000 0.01355 0.01354 -0.79307 D25 1.20874 -0.00017 0.00000 0.01344 0.01345 1.22219 D26 -1.06612 0.00123 0.00000 0.01704 0.01702 -1.04910 D27 -2.99954 0.00175 0.00000 0.01339 0.01361 -2.98594 D28 1.16604 0.00141 0.00000 0.01659 0.01662 1.18266 D29 1.04794 -0.00103 0.00000 0.00926 0.00921 1.05715 D30 -0.88548 -0.00051 0.00000 0.00562 0.00579 -0.87969 D31 -3.00308 -0.00085 0.00000 0.00882 0.00881 -2.99427 D32 3.10889 -0.00067 0.00000 0.00776 0.00768 3.11658 D33 1.17547 -0.00015 0.00000 0.00411 0.00427 1.17974 D34 -0.94213 -0.00049 0.00000 0.00731 0.00728 -0.93484 D35 0.04562 -0.00084 0.00000 -0.02378 -0.02371 0.02191 D36 -2.03421 -0.00107 0.00000 -0.02869 -0.02867 -2.06287 D37 2.21486 -0.00062 0.00000 -0.02507 -0.02503 2.18982 D38 -2.11427 -0.00015 0.00000 -0.03019 -0.03013 -2.14440 D39 2.08909 -0.00038 0.00000 -0.03510 -0.03509 2.05400 D40 0.05497 0.00007 0.00000 -0.03147 -0.03146 0.02351 D41 2.14275 -0.00052 0.00000 -0.03274 -0.03269 2.11005 D42 0.06292 -0.00076 0.00000 -0.03766 -0.03765 0.02527 D43 -1.97120 -0.00030 0.00000 -0.03403 -0.03402 -2.00522 D44 -0.70302 -0.00012 0.00000 -0.00257 -0.00252 -0.70554 D45 1.48978 -0.00079 0.00000 0.00181 0.00186 1.49165 D46 -2.73434 -0.00022 0.00000 0.00184 0.00189 -2.73245 D47 -0.62500 -0.00225 0.00000 0.02133 0.02147 -0.60353 D48 1.14239 -0.00085 0.00000 0.00323 0.00323 1.14562 D49 2.95133 -0.00110 0.00000 0.00197 0.00196 2.95329 D50 1.46968 -0.00072 0.00000 0.02924 0.02935 1.49903 D51 -3.04611 0.00068 0.00000 0.01114 0.01111 -3.03500 D52 -1.23718 0.00043 0.00000 0.00988 0.00984 -1.22733 D53 -2.79473 -0.00136 0.00000 0.02611 0.02622 -2.76851 D54 -1.02734 0.00004 0.00000 0.00800 0.00798 -1.01935 D55 0.78160 -0.00021 0.00000 0.00674 0.00671 0.78831 D56 0.99959 0.00422 0.00000 0.02622 0.02631 1.02590 D57 2.95202 0.00155 0.00000 0.01585 0.01569 2.96771 D58 -1.23472 0.00256 0.00000 0.02384 0.02386 -1.21085 D59 -1.09961 0.00185 0.00000 0.01802 0.01802 -1.08159 D60 0.85282 -0.00082 0.00000 0.00764 0.00740 0.86022 D61 2.94927 0.00018 0.00000 0.01563 0.01557 2.96484 D62 3.12226 0.00173 0.00000 0.01725 0.01733 3.13959 D63 -1.20849 -0.00094 0.00000 0.00688 0.00671 -1.20178 D64 0.88795 0.00006 0.00000 0.01487 0.01488 0.90283 D65 0.02755 0.00149 0.00000 -0.01289 -0.01290 0.01466 D66 1.84599 0.00113 0.00000 -0.00093 -0.00099 1.84500 D67 -1.73024 0.00017 0.00000 -0.03132 -0.03129 -1.76153 D68 -1.84935 0.00062 0.00000 0.00177 0.00175 -1.84760 D69 -0.03091 0.00025 0.00000 0.01373 0.01366 -0.01725 D70 -1.00745 0.00035 0.00000 -0.00117 -0.00125 -1.00870 D71 2.67604 -0.00071 0.00000 -0.01666 -0.01664 2.65940 D72 1.84726 0.00090 0.00000 -0.02452 -0.02453 1.82273 D73 -2.61749 0.00054 0.00000 -0.01256 -0.01263 -2.63011 D74 2.68916 0.00063 0.00000 -0.02746 -0.02753 2.66162 D75 0.08946 -0.00042 0.00000 -0.04294 -0.04292 0.04654 D76 -1.84795 -0.00187 0.00000 -0.04813 -0.04824 -1.89619 D77 1.38285 -0.00261 0.00000 -0.09272 -0.09277 1.29009 D78 0.11120 -0.00085 0.00000 -0.05395 -0.05410 0.05710 D79 -2.94118 -0.00159 0.00000 -0.09854 -0.09863 -3.03981 D80 2.73918 -0.00071 0.00000 -0.03114 -0.03121 2.70797 D81 -0.31320 -0.00144 0.00000 -0.07573 -0.07574 -0.38894 D82 1.87456 0.00049 0.00000 0.03697 0.03703 1.91159 D83 -1.23893 -0.00052 0.00000 0.01011 0.01014 -1.22879 D84 -0.05916 0.00055 0.00000 0.03124 0.03133 -0.02782 D85 3.11054 -0.00046 0.00000 0.00438 0.00445 3.11499 D86 1.46394 0.00033 0.00000 0.04959 0.04964 1.51358 D87 -1.64955 -0.00069 0.00000 0.02273 0.02275 -1.62679 D88 -2.79409 0.00156 0.00000 0.05981 0.05982 -2.73426 D89 0.37561 0.00054 0.00000 0.03295 0.03294 0.40854 D90 -1.26658 0.00010 0.00000 0.01151 0.01151 -1.25507 D91 -3.11197 0.00035 0.00000 0.02061 0.02063 -3.09134 D92 1.32883 0.00060 0.00000 0.02314 0.02315 1.35198 D93 0.12944 -0.00122 0.00000 -0.06610 -0.06591 0.06353 D94 -3.03433 -0.00038 0.00000 -0.04483 -0.04469 -3.07902 D95 -0.14839 0.00114 0.00000 0.07388 0.07395 -0.07444 D96 2.92223 0.00179 0.00000 0.10974 0.10956 3.03179 Item Value Threshold Converged? Maximum Force 0.027915 0.000450 NO RMS Force 0.003058 0.000300 NO Maximum Displacement 0.134592 0.001800 NO RMS Displacement 0.020818 0.001200 NO Predicted change in Energy=-2.354110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125346 -1.477911 1.316137 2 6 0 0.172276 -0.082512 1.312636 3 6 0 1.420436 0.533529 1.171225 4 6 0 2.628963 -0.101069 1.767429 5 6 0 2.569327 -1.621790 1.782028 6 6 0 1.327041 -2.173255 1.170097 7 6 0 1.584779 -1.562696 -0.871778 8 6 0 1.619977 -0.152048 -0.892727 9 6 0 3.034294 0.247276 -1.119276 10 6 0 2.979886 -2.029449 -1.110770 11 1 0 -0.838213 -2.004817 1.270945 12 1 0 -0.755808 0.505424 1.257785 13 1 0 1.494013 1.615546 0.972454 14 1 0 3.555393 0.241720 1.231151 15 1 0 2.718705 0.274315 2.825218 16 1 0 1.321001 -3.260799 0.990945 17 1 0 2.603450 -1.980467 2.849108 18 1 0 3.477077 -2.047738 1.275172 19 1 0 0.797651 0.510731 -1.170407 20 1 0 0.739739 -2.189109 -1.170505 21 8 0 3.834171 -0.911857 -1.194727 22 8 0 3.503020 -3.118296 -1.280257 23 8 0 3.620610 1.309778 -1.246247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396193 0.000000 3 C 2.396696 1.399073 0.000000 4 C 2.892656 2.498498 1.489534 0.000000 5 C 2.492148 2.887137 2.517625 1.521961 0.000000 6 C 1.396031 2.392699 2.708395 2.519079 1.490586 7 C 2.631369 2.992954 2.931728 3.192505 2.831168 8 C 2.978408 2.638996 2.183972 2.845537 3.196204 9 C 4.167671 3.770159 2.816536 2.935763 3.482408 10 C 3.787145 4.188811 3.769383 3.482216 2.950088 11 H 1.099145 2.172115 3.399212 3.986485 3.466879 12 H 2.171049 1.100008 2.178146 3.476240 3.982009 13 H 3.400125 2.178558 1.102581 2.206097 3.506003 14 H 3.837913 3.399595 2.155641 1.123998 2.179097 15 H 3.474642 2.983208 2.118582 1.126004 2.169280 16 H 2.171181 3.394785 3.799910 3.506792 2.206916 17 H 2.956952 3.445807 3.245765 2.168598 1.126265 18 H 3.400070 3.845156 3.302047 2.179710 1.123541 19 H 3.254166 2.628409 2.423143 3.515521 4.050106 20 H 2.658321 3.305414 3.655108 4.069465 3.519474 21 O 4.514447 4.514881 3.676002 3.299132 3.311330 22 O 4.565173 5.199321 4.866493 4.376760 3.533964 23 O 5.153047 4.514129 3.359688 3.472189 4.343931 6 7 8 9 10 6 C 0.000000 7 C 2.146733 0.000000 8 C 2.902814 1.411242 0.000000 9 C 3.743649 2.332025 1.486968 0.000000 10 C 2.820448 1.490402 2.328418 2.277391 0.000000 11 H 2.174137 3.264602 3.762570 5.077538 4.500117 12 H 3.394299 3.780278 3.271288 4.481286 5.098141 13 H 3.797625 3.675683 2.572772 2.935977 4.453496 14 H 3.286546 3.400227 2.900301 2.407506 3.312705 15 H 3.266000 4.281142 3.900270 3.957191 4.568101 16 H 1.102218 2.534338 3.647182 4.437904 2.947088 17 H 2.117892 3.880363 4.279213 4.571273 3.978032 18 H 2.156258 2.902662 3.426696 3.346121 2.437263 19 H 3.600277 2.237823 1.092064 2.252686 3.349362 20 H 2.413213 1.093493 2.236425 3.347175 2.246624 21 O 3.670043 2.363821 2.360332 1.410349 1.409207 22 O 3.410604 2.503277 3.534778 3.401866 1.219829 23 O 4.819823 3.540613 2.502887 1.220164 3.402840 11 12 13 14 15 11 H 0.000000 12 H 2.511627 0.000000 13 H 4.316875 2.524972 0.000000 14 H 4.934804 4.319340 2.490704 0.000000 15 H 4.501320 3.818704 2.594515 1.800599 0.000000 16 H 2.513582 4.309149 4.879448 4.161472 4.220802 17 H 3.786323 4.471753 4.205234 2.908968 2.257852 18 H 4.315506 4.943303 4.176581 2.291220 2.893044 19 H 3.868363 2.882599 2.509460 3.666742 4.439748 20 H 2.912830 3.923488 4.431321 4.427730 5.094171 21 O 5.394930 5.393644 4.069493 2.700619 4.337191 22 O 5.157012 6.140897 5.614274 4.195191 5.383297 23 O 6.099500 5.105898 3.088453 2.698611 4.296795 16 17 18 19 20 16 H 0.000000 17 H 2.595515 0.000000 18 H 2.490174 1.801395 0.000000 19 H 4.378330 5.061965 4.439138 0.000000 20 H 2.481583 4.435566 3.673465 2.700461 0.000000 21 O 4.075624 4.359954 2.741923 3.353327 3.347756 22 O 3.152757 4.376705 2.770738 4.527795 2.917389 23 O 5.584210 5.350912 4.201317 2.934847 4.532920 21 22 23 21 O 0.000000 22 O 2.232790 0.000000 23 O 2.232470 4.429765 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.295227 0.733274 -0.662801 2 6 0 2.317804 -0.662721 -0.669192 3 6 0 1.389571 -1.339483 0.129420 4 6 0 0.976420 -0.756956 1.436585 5 6 0 0.965481 0.764944 1.444703 6 6 0 1.341592 1.368482 0.134692 7 6 0 -0.301759 0.723412 -1.086678 8 6 0 -0.283324 -0.687445 -1.113963 9 6 0 -1.395830 -1.156679 -0.246078 10 6 0 -1.445719 1.119986 -0.217549 11 1 0 2.896857 1.305263 -1.383209 12 1 0 2.933830 -1.206030 -1.400865 13 1 0 1.238415 -2.425944 0.017888 14 1 0 -0.032567 -1.149787 1.738248 15 1 0 1.704005 -1.124333 2.213462 16 1 0 1.170228 2.452987 0.037909 17 1 0 1.707701 1.133508 2.207424 18 1 0 -0.040729 1.141141 1.773884 19 1 0 0.100830 -1.313079 -1.922426 20 1 0 0.029724 1.386260 -1.890716 21 8 0 -2.043177 -0.038176 0.318703 22 8 0 -1.970465 2.180512 0.078946 23 8 0 -1.844491 -2.247444 0.066547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209405 0.8798551 0.6759236 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6010258341 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.001090 0.000705 0.014123 Ang= 1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.501089725557E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9989 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 -0.000412736 0.002197932 -0.000146467 2 6 0.003250726 0.000996277 -0.000349736 3 6 -0.003443740 -0.002377476 -0.001204635 4 6 -0.000594688 -0.000091534 -0.000082111 5 6 -0.000129403 -0.000203030 -0.000026559 6 6 0.000919226 -0.000947033 -0.000353607 7 6 0.000906372 -0.000284073 0.000582154 8 6 0.000186938 0.001354915 0.003301739 9 6 -0.000429212 -0.000687479 0.000601893 10 6 -0.000905863 0.000686475 -0.001537218 11 1 -0.000158764 0.000054679 -0.000069217 12 1 0.000632937 -0.000036921 0.000190253 13 1 -0.000433795 -0.000483960 0.000133390 14 1 -0.000039244 0.000202308 0.000006564 15 1 0.000009776 0.000167517 0.000058138 16 1 0.000148503 -0.000288083 0.000223172 17 1 0.000112253 -0.000194026 -0.000092293 18 1 -0.000042562 0.000013086 -0.000355887 19 1 0.000340644 -0.000259312 -0.001139652 20 1 0.000048369 0.000501793 -0.000143995 21 8 -0.001032531 -0.000046293 -0.001486689 22 8 0.000738241 -0.001495431 0.001817464 23 8 0.000328556 0.001219669 0.000073299 ------------------------------------------------------------------- Cartesian Forces: Max 0.003443740 RMS 0.001012229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004064198 RMS 0.000460787 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 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 --- -0.07334 -0.00103 0.00399 0.01194 0.01387 Eigenvalues --- 0.01620 0.01772 0.01956 0.02263 0.02713 Eigenvalues --- 0.02838 0.03091 0.03596 0.03722 0.04040 Eigenvalues --- 0.04074 0.04461 0.05077 0.05185 0.05660 Eigenvalues --- 0.06050 0.06894 0.06967 0.07207 0.07410 Eigenvalues --- 0.08451 0.08536 0.08878 0.09043 0.10315 Eigenvalues --- 0.10765 0.11454 0.11631 0.13927 0.15689 Eigenvalues --- 0.16030 0.18539 0.21469 0.24986 0.25065 Eigenvalues --- 0.26609 0.29802 0.29955 0.31319 0.31381 Eigenvalues --- 0.31484 0.32043 0.32660 0.32752 0.33075 Eigenvalues --- 0.33240 0.33575 0.33838 0.34094 0.34227 Eigenvalues --- 0.34664 0.39598 0.41374 0.42693 0.53359 Eigenvalues --- 0.57513 0.97216 0.998191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 D71 D8 R17 1 0.48224 0.47779 0.15729 -0.14865 -0.14372 D67 D89 D5 D17 D73 1 0.14331 -0.13958 -0.13361 -0.13099 -0.13004 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03451 0.11028 -0.00072 -0.07334 2 R2 0.05584 -0.10317 0.00180 -0.00103 3 R3 -0.00273 0.00515 -0.00113 0.00399 4 R4 0.05294 -0.10354 -0.00061 0.01194 5 R5 -0.00297 0.00168 -0.00070 0.01387 6 R6 0.03257 -0.02025 -0.00038 0.01620 7 R7 -0.35418 0.47779 -0.00002 0.01772 8 R8 0.00719 -0.00275 -0.00003 0.01956 9 R9 0.00569 -0.00222 -0.00007 0.02263 10 R10 0.01374 -0.00295 -0.00045 0.02713 11 R11 -0.00257 0.00210 0.00026 0.02838 12 R12 0.02824 -0.02428 -0.00045 0.03091 13 R13 -0.00307 0.00554 0.00027 0.03596 14 R14 -0.00123 -0.00579 -0.00009 0.03722 15 R15 -0.32943 0.48224 0.00003 0.04040 16 R16 0.00730 -0.00338 -0.00029 0.04074 17 R17 0.07154 -0.14372 0.00015 0.04461 18 R18 0.00423 -0.01607 0.00004 0.05077 19 R19 0.01408 -0.00855 0.00007 0.05185 20 R20 0.00266 -0.02466 -0.00002 0.05660 21 R21 0.17994 0.12595 0.00045 0.06050 22 R22 0.01447 -0.01252 0.00005 0.06894 23 R23 -0.00247 -0.02312 0.00019 0.06967 24 R24 0.00122 -0.01666 -0.00027 0.07207 25 R25 -0.00044 -0.02454 0.00054 0.07410 26 R26 0.00128 -0.01627 0.00030 0.08451 27 A1 -0.01741 0.00904 -0.00006 0.08536 28 A2 0.02745 -0.03307 0.00015 0.08878 29 A3 -0.00598 0.02226 -0.00017 0.09043 30 A4 -0.01971 0.01618 0.00001 0.10315 31 A5 0.02868 -0.03448 0.00034 0.10765 32 A6 -0.00477 0.01772 0.00016 0.11454 33 A7 -0.04088 0.03414 -0.00076 0.11631 34 A8 0.03040 -0.01863 -0.00059 0.13927 35 A9 -0.01779 0.01419 -0.00024 0.15689 36 A10 0.09771 -0.06589 0.00000 0.16030 37 A11 -0.00537 0.00315 -0.00008 0.18539 38 A12 0.03885 -0.04971 -0.00075 0.21469 39 A13 -0.02729 0.02012 0.00002 0.24986 40 A14 0.00956 0.02990 0.00045 0.25065 41 A15 0.00546 -0.03001 0.00047 0.26609 42 A16 0.00829 0.00402 0.00055 0.29802 43 A17 0.00802 -0.01873 0.00043 0.29955 44 A18 -0.00261 -0.00873 0.00003 0.31319 45 A19 -0.01093 0.01523 0.00012 0.31381 46 A20 0.00376 -0.02625 0.00025 0.31484 47 A21 0.00181 0.01328 0.00036 0.32043 48 A22 0.00405 -0.01593 0.00029 0.32660 49 A23 -0.00269 0.00067 -0.00016 0.32752 50 A24 0.00520 0.01151 0.00003 0.33075 51 A25 -0.04307 0.04202 0.00005 0.33240 52 A26 0.04482 -0.03452 0.00003 0.33575 53 A27 -0.01838 0.01703 -0.00008 0.33838 54 A28 0.08237 -0.09561 0.00028 0.34094 55 A29 -0.00443 0.01139 0.00012 0.34227 56 A30 0.02962 -0.03816 -0.00037 0.34664 57 A31 -0.01596 0.03602 -0.00362 0.39598 58 A32 0.03056 -0.03168 0.00027 0.41374 59 A33 0.14879 -0.11896 -0.00064 0.42693 60 A34 -0.01480 0.01660 -0.00137 0.53359 61 A35 -0.05043 0.04064 -0.00274 0.57513 62 A36 -0.02711 0.00698 -0.00001 0.97216 63 A37 0.03196 -0.05443 0.00188 0.99819 64 A38 0.00906 -0.04073 0.000001000.00000 65 A39 0.13092 -0.05826 0.000001000.00000 66 A40 -0.00756 0.01661 0.000001000.00000 67 A41 0.01228 -0.04716 0.000001000.00000 68 A42 -0.06063 0.03765 0.000001000.00000 69 A43 0.02208 -0.00901 0.000001000.00000 70 A44 -0.01762 0.01869 0.000001000.00000 71 A45 0.11965 -0.06032 0.000001000.00000 72 A46 0.00507 -0.00358 0.000001000.00000 73 A47 0.00274 0.00090 0.000001000.00000 74 A48 -0.00780 0.00270 0.000001000.00000 75 A49 0.00855 -0.00693 0.000001000.00000 76 A50 0.00156 0.00481 0.000001000.00000 77 A51 -0.01002 0.00264 0.000001000.00000 78 A52 -0.11538 0.06661 0.000001000.00000 79 A53 0.00995 -0.01749 0.000001000.00000 80 D1 -0.01160 0.02080 0.000001000.00000 81 D2 0.01544 0.01883 0.000001000.00000 82 D3 -0.03773 0.03019 0.000001000.00000 83 D4 -0.01069 0.02823 0.000001000.00000 84 D5 0.14180 -0.13361 0.000001000.00000 85 D6 0.02796 -0.01027 0.000001000.00000 86 D7 -0.03065 0.05235 0.000001000.00000 87 D8 0.17137 -0.14865 0.000001000.00000 88 D9 0.05754 -0.02530 0.000001000.00000 89 D10 -0.00107 0.03731 0.000001000.00000 90 D11 -0.15033 0.11717 0.000001000.00000 91 D12 -0.02544 0.03517 0.000001000.00000 92 D13 0.03600 -0.03235 0.000001000.00000 93 D14 -0.18088 0.12445 0.000001000.00000 94 D15 -0.05599 0.04244 0.000001000.00000 95 D16 0.00545 -0.02507 0.000001000.00000 96 D17 0.16907 -0.13099 0.000001000.00000 97 D18 0.16721 -0.08777 0.000001000.00000 98 D19 0.17217 -0.09930 0.000001000.00000 99 D20 0.08491 -0.07814 0.000001000.00000 100 D21 0.08305 -0.03492 0.000001000.00000 101 D22 0.08801 -0.04645 0.000001000.00000 102 D23 -0.01088 0.01361 0.000001000.00000 103 D24 -0.01274 0.05684 0.000001000.00000 104 D25 -0.00777 0.04530 0.000001000.00000 105 D26 -0.00799 -0.03228 0.000001000.00000 106 D27 -0.01223 -0.01925 0.000001000.00000 107 D28 -0.01615 -0.02602 0.000001000.00000 108 D29 -0.02867 -0.01118 0.000001000.00000 109 D30 -0.03291 0.00186 0.000001000.00000 110 D31 -0.03683 -0.00491 0.000001000.00000 111 D32 -0.00025 -0.03710 0.000001000.00000 112 D33 -0.00449 -0.02406 0.000001000.00000 113 D34 -0.00841 -0.03083 0.000001000.00000 114 D35 -0.03865 0.01978 0.000001000.00000 115 D36 -0.03937 0.04837 0.000001000.00000 116 D37 -0.04883 0.04215 0.000001000.00000 117 D38 -0.03759 -0.03732 0.000001000.00000 118 D39 -0.03831 -0.00873 0.000001000.00000 119 D40 -0.04777 -0.01495 0.000001000.00000 120 D41 -0.04375 -0.01828 0.000001000.00000 121 D42 -0.04447 0.01031 0.000001000.00000 122 D43 -0.05394 0.00409 0.000001000.00000 123 D44 0.04671 -0.05600 0.000001000.00000 124 D45 0.02447 -0.00580 0.000001000.00000 125 D46 0.03685 -0.03087 0.000001000.00000 126 D47 -0.10921 0.10479 0.000001000.00000 127 D48 -0.01889 0.01833 0.000001000.00000 128 D49 0.05875 -0.07421 0.000001000.00000 129 D50 -0.10845 0.07036 0.000001000.00000 130 D51 -0.01812 -0.01609 0.000001000.00000 131 D52 0.05952 -0.10863 0.000001000.00000 132 D53 -0.10142 0.07547 0.000001000.00000 133 D54 -0.01109 -0.01099 0.000001000.00000 134 D55 0.06655 -0.10353 0.000001000.00000 135 D56 -0.00119 -0.03530 0.000001000.00000 136 D57 -0.00992 -0.01874 0.000001000.00000 137 D58 -0.00302 -0.04008 0.000001000.00000 138 D59 0.01677 -0.05238 0.000001000.00000 139 D60 0.00804 -0.03582 0.000001000.00000 140 D61 0.01494 -0.05716 0.000001000.00000 141 D62 -0.00717 -0.03005 0.000001000.00000 142 D63 -0.01591 -0.01349 0.000001000.00000 143 D64 -0.00901 -0.03483 0.000001000.00000 144 D65 0.00450 0.03941 0.000001000.00000 145 D66 0.02444 -0.02141 0.000001000.00000 146 D67 -0.16668 0.14331 0.000001000.00000 147 D68 -0.01716 0.05340 0.000001000.00000 148 D69 0.00278 -0.00742 0.000001000.00000 149 D70 -0.02394 0.01547 0.000001000.00000 150 D71 -0.18834 0.15729 0.000001000.00000 151 D72 0.16453 -0.06922 0.000001000.00000 152 D73 0.18447 -0.13004 0.000001000.00000 153 D74 0.15775 -0.10715 0.000001000.00000 154 D75 -0.00665 0.03468 0.000001000.00000 155 D76 -0.00135 -0.06645 0.000001000.00000 156 D77 -0.00364 -0.08204 0.000001000.00000 157 D78 -0.01131 -0.03451 0.000001000.00000 158 D79 -0.01360 -0.05010 0.000001000.00000 159 D80 -0.18869 0.09126 0.000001000.00000 160 D81 -0.19099 0.07567 0.000001000.00000 161 D82 0.04272 -0.02308 0.000001000.00000 162 D83 0.03644 -0.04939 0.000001000.00000 163 D84 0.00670 0.04701 0.000001000.00000 164 D85 0.00042 0.02070 0.000001000.00000 165 D86 0.03448 -0.02629 0.000001000.00000 166 D87 0.02820 -0.05260 0.000001000.00000 167 D88 0.19959 -0.11327 0.000001000.00000 168 D89 0.19331 -0.13958 0.000001000.00000 169 D90 -0.00220 -0.00127 0.000001000.00000 170 D91 0.01582 -0.05281 0.000001000.00000 171 D92 0.08490 -0.10214 0.000001000.00000 172 D93 -0.01326 -0.06935 0.000001000.00000 173 D94 -0.00831 -0.04865 0.000001000.00000 174 D95 0.01453 0.06542 0.000001000.00000 175 D96 0.01657 0.07789 0.000001000.00000 RFO step: Lambda0=7.134505340D-06 Lambda=-2.52804998D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05577998 RMS(Int)= 0.00763677 Iteration 2 RMS(Cart)= 0.00732564 RMS(Int)= 0.00104430 Iteration 3 RMS(Cart)= 0.00013456 RMS(Int)= 0.00103526 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00103526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63842 -0.00095 0.00000 0.00130 0.00258 2.64101 R2 2.63812 0.00086 0.00000 0.00070 0.00140 2.63951 R3 2.07708 0.00012 0.00000 0.00338 0.00338 2.08046 R4 2.64387 -0.00406 0.00000 -0.05275 -0.05224 2.59163 R5 2.07871 -0.00056 0.00000 -0.00678 -0.00678 2.07193 R6 2.81481 0.00004 0.00000 0.00247 0.00265 2.81747 R7 4.12711 -0.00099 0.00000 -0.09533 -0.09552 4.03159 R8 2.08358 -0.00053 0.00000 -0.00611 -0.00611 2.07746 R9 2.87609 0.00015 0.00000 0.00492 0.00467 2.88076 R10 2.12405 0.00010 0.00000 -0.00071 0.00016 2.12421 R11 2.12784 0.00011 0.00000 0.00430 0.00430 2.13214 R12 2.81680 -0.00068 0.00000 -0.00712 -0.00709 2.80971 R13 2.12833 -0.00002 0.00000 0.00043 0.00043 2.12876 R14 2.12318 0.00012 0.00000 0.00296 0.00296 2.12614 R15 4.05674 -0.00075 0.00000 0.14085 0.14067 4.19741 R16 2.08289 0.00025 0.00000 0.00279 0.00279 2.08568 R17 2.66686 0.00018 0.00000 -0.00591 -0.00656 2.66030 R18 2.81645 -0.00054 0.00000 -0.01682 -0.01696 2.79949 R19 2.06640 -0.00029 0.00000 -0.00717 -0.00717 2.05923 R20 2.80996 -0.00053 0.00000 0.00150 0.00188 2.81184 R21 5.48077 -0.00048 0.00000 0.12824 0.12753 5.60830 R22 2.06370 -0.00012 0.00000 0.00154 0.00154 2.06524 R23 2.66517 0.00026 0.00000 -0.00068 -0.00083 2.66434 R24 2.30578 0.00121 0.00000 0.00496 0.00496 2.31074 R25 2.66301 0.00012 0.00000 0.00446 0.00396 2.66697 R26 2.30514 0.00140 0.00000 0.00716 0.00716 2.31230 A1 2.05851 -0.00014 0.00000 0.01155 0.01148 2.06999 A2 2.10420 -0.00006 0.00000 -0.01293 -0.01280 2.09140 A3 2.10777 0.00020 0.00000 0.00083 0.00081 2.10858 A4 2.06044 0.00071 0.00000 0.00342 0.00318 2.06362 A5 2.10127 -0.00004 0.00000 0.00293 0.00307 2.10434 A6 2.10867 -0.00065 0.00000 -0.00562 -0.00547 2.10320 A7 2.08953 0.00021 0.00000 -0.01052 -0.01185 2.07768 A8 1.60961 0.00029 0.00000 0.02170 0.02157 1.63119 A9 2.10582 -0.00034 0.00000 -0.00900 -0.00861 2.09722 A10 1.74203 0.00004 0.00000 0.03303 0.03319 1.77522 A11 2.02207 0.00004 0.00000 0.00285 0.00270 2.02476 A12 1.70277 -0.00011 0.00000 -0.01187 -0.01171 1.69106 A13 1.97985 0.00002 0.00000 0.00542 0.00336 1.98321 A14 1.92605 0.00008 0.00000 0.00990 0.01086 1.93692 A15 1.87407 -0.00002 0.00000 -0.02089 -0.02030 1.85377 A16 1.91941 0.00001 0.00000 0.00854 0.00871 1.92812 A17 1.90415 0.00002 0.00000 -0.00085 -0.00031 1.90384 A18 1.85548 -0.00012 0.00000 -0.00359 -0.00398 1.85149 A19 1.98055 -0.00041 0.00000 -0.00072 -0.00214 1.97841 A20 1.90298 0.00006 0.00000 0.00627 0.00689 1.90987 A21 1.92071 0.00030 0.00000 0.00586 0.00604 1.92676 A22 1.87170 0.00009 0.00000 0.00588 0.00621 1.87791 A23 1.92612 0.00000 0.00000 -0.00806 -0.00753 1.91859 A24 1.85689 -0.00003 0.00000 -0.00967 -0.00988 1.84700 A25 2.08310 -0.00039 0.00000 0.01610 0.01290 2.09600 A26 1.63202 -0.00037 0.00000 -0.04926 -0.04888 1.58314 A27 2.09872 0.00048 0.00000 0.02052 0.02037 2.11909 A28 1.75707 0.00024 0.00000 -0.04517 -0.04497 1.71210 A29 2.02232 -0.00006 0.00000 -0.00182 -0.00244 2.01988 A30 1.69782 0.00006 0.00000 0.01276 0.01292 1.71075 A31 1.87696 -0.00001 0.00000 -0.00655 -0.00744 1.86952 A32 1.74755 -0.00033 0.00000 -0.02319 -0.02207 1.72548 A33 1.57493 0.00009 0.00000 -0.03316 -0.03270 1.54223 A34 1.86222 0.00049 0.00000 0.02106 0.01950 1.88171 A35 2.19917 -0.00031 0.00000 -0.00485 -0.00555 2.19363 A36 2.09459 -0.00007 0.00000 0.01795 0.01775 2.11234 A37 1.87284 -0.00018 0.00000 0.00860 0.00838 1.88123 A38 1.71791 0.00027 0.00000 0.04198 0.04293 1.76084 A39 1.55178 0.00021 0.00000 0.05404 0.05511 1.60689 A40 1.86964 0.00005 0.00000 -0.00523 -0.00780 1.86185 A41 1.71276 -0.00007 0.00000 0.03602 0.03534 1.74810 A42 2.20389 -0.00009 0.00000 -0.01683 -0.01881 2.18508 A43 0.97689 0.00011 0.00000 0.04196 0.04407 1.02097 A44 2.11121 -0.00011 0.00000 -0.02870 -0.03107 2.08014 A45 2.22219 0.00026 0.00000 0.01503 0.01510 2.23728 A46 1.90379 -0.00046 0.00000 -0.00546 -0.00904 1.89475 A47 2.35569 -0.00014 0.00000 -0.00692 -0.00514 2.35055 A48 2.02371 0.00060 0.00000 0.01238 0.01417 2.03787 A49 1.90566 -0.00068 0.00000 -0.01309 -0.01891 1.88675 A50 2.35077 0.00014 0.00000 0.01000 0.01055 2.36132 A51 2.02600 0.00056 0.00000 0.00683 0.00735 2.03335 A52 1.32633 -0.00015 0.00000 -0.06098 -0.06084 1.26549 A53 1.88052 0.00064 0.00000 0.01809 0.01131 1.89184 D1 -0.00660 0.00004 0.00000 0.01294 0.01273 0.00614 D2 2.96519 0.00008 0.00000 0.01724 0.01737 2.98256 D3 -2.97890 0.00003 0.00000 0.01647 0.01595 -2.96295 D4 -0.00712 0.00007 0.00000 0.02077 0.02059 0.01347 D5 0.62053 -0.00003 0.00000 -0.06200 -0.06305 0.55749 D6 -1.20020 -0.00001 0.00000 0.01668 0.01613 -1.18407 D7 -2.95470 0.00006 0.00000 0.02803 0.02798 -2.92672 D8 -2.69071 -0.00005 0.00000 -0.06694 -0.06766 -2.75837 D9 1.77174 -0.00003 0.00000 0.01175 0.01151 1.78326 D10 0.01724 0.00004 0.00000 0.02310 0.02336 0.04061 D11 -0.59964 -0.00013 0.00000 -0.02229 -0.02173 -0.62137 D12 1.19146 0.00012 0.00000 0.02726 0.02740 1.21887 D13 2.93928 0.00011 0.00000 0.02526 0.02543 2.96471 D14 2.71251 -0.00024 0.00000 -0.02749 -0.02723 2.68528 D15 -1.77957 0.00001 0.00000 0.02207 0.02191 -1.75766 D16 -0.03175 0.00000 0.00000 0.02007 0.01993 -0.01182 D17 0.56474 0.00026 0.00000 0.08664 0.08653 0.65127 D18 2.72744 0.00035 0.00000 0.10952 0.10922 2.83665 D19 -1.54049 0.00023 0.00000 0.09874 0.09870 -1.44178 D20 -1.15063 -0.00016 0.00000 0.04386 0.04440 -1.10623 D21 1.01207 -0.00007 0.00000 0.06674 0.06708 1.07915 D22 3.02733 -0.00019 0.00000 0.05596 0.05657 3.08390 D23 -2.95577 -0.00006 0.00000 0.03885 0.03895 -2.91682 D24 -0.79307 0.00003 0.00000 0.06173 0.06163 -0.73143 D25 1.22219 -0.00009 0.00000 0.05095 0.05112 1.27332 D26 -1.04910 -0.00011 0.00000 0.02539 0.02534 -1.02376 D27 -2.98594 -0.00023 0.00000 0.01227 0.01388 -2.97206 D28 1.18266 -0.00017 0.00000 0.02979 0.02966 1.21232 D29 1.05715 0.00018 0.00000 0.02434 0.02416 1.08131 D30 -0.87969 0.00006 0.00000 0.01123 0.01270 -0.86699 D31 -2.99427 0.00012 0.00000 0.02874 0.02848 -2.96579 D32 3.11658 0.00020 0.00000 0.03215 0.03183 -3.13478 D33 1.17974 0.00008 0.00000 0.01904 0.02036 1.20011 D34 -0.93484 0.00014 0.00000 0.03655 0.03614 -0.89870 D35 0.02191 -0.00003 0.00000 -0.12585 -0.12572 -0.10381 D36 -2.06287 0.00008 0.00000 -0.13718 -0.13702 -2.19989 D37 2.18982 -0.00009 0.00000 -0.13246 -0.13253 2.05729 D38 -2.14440 -0.00015 0.00000 -0.14939 -0.14948 -2.29388 D39 2.05400 -0.00005 0.00000 -0.16072 -0.16079 1.89321 D40 0.02351 -0.00022 0.00000 -0.15601 -0.15630 -0.13279 D41 2.11005 -0.00002 0.00000 -0.14940 -0.14943 1.96062 D42 0.02527 0.00008 0.00000 -0.16073 -0.16074 -0.13547 D43 -2.00522 -0.00008 0.00000 -0.15602 -0.15625 -2.16147 D44 -0.70554 0.00014 0.00000 -0.00403 -0.00284 -0.70839 D45 1.49165 0.00023 0.00000 0.01619 0.01597 1.50762 D46 -2.73245 0.00019 0.00000 0.01762 0.01789 -2.71456 D47 -0.60353 0.00048 0.00000 0.12894 0.12868 -0.47486 D48 1.14562 0.00007 0.00000 0.04798 0.04731 1.19294 D49 2.95329 0.00026 0.00000 0.03755 0.03735 2.99064 D50 1.49903 0.00036 0.00000 0.14039 0.14029 1.63932 D51 -3.03500 -0.00004 0.00000 0.05942 0.05893 -2.97608 D52 -1.22733 0.00015 0.00000 0.04899 0.04896 -1.17838 D53 -2.76851 0.00038 0.00000 0.12800 0.12811 -2.64040 D54 -1.01935 -0.00003 0.00000 0.04704 0.04674 -0.97261 D55 0.78831 0.00016 0.00000 0.03661 0.03677 0.82509 D56 1.02590 -0.00066 0.00000 0.01966 0.02013 1.04603 D57 2.96771 -0.00026 0.00000 0.03118 0.03027 2.99798 D58 -1.21085 -0.00035 0.00000 0.04000 0.04031 -1.17054 D59 -1.08159 -0.00021 0.00000 0.02390 0.02370 -1.05789 D60 0.86022 0.00019 0.00000 0.03541 0.03384 0.89406 D61 2.96484 0.00010 0.00000 0.04423 0.04388 3.00872 D62 3.13959 -0.00022 0.00000 0.03330 0.03366 -3.10993 D63 -1.20178 0.00017 0.00000 0.04482 0.04381 -1.15798 D64 0.90283 0.00008 0.00000 0.05363 0.05385 0.95668 D65 0.01466 -0.00023 0.00000 -0.03831 -0.03805 -0.02339 D66 1.84500 0.00002 0.00000 0.01012 0.01044 1.85544 D67 -1.76153 -0.00032 0.00000 -0.10909 -0.10880 -1.87033 D68 -1.84760 -0.00005 0.00000 -0.01838 -0.01820 -1.86580 D69 -0.01725 0.00020 0.00000 0.03004 0.03029 0.01304 D70 -1.00870 0.00011 0.00000 -0.02394 -0.02488 -1.03359 D71 2.65940 -0.00015 0.00000 -0.08916 -0.08895 2.57045 D72 1.82273 -0.00028 0.00000 -0.09037 -0.08990 1.73283 D73 -2.63011 -0.00003 0.00000 -0.04194 -0.04141 -2.67152 D74 2.66162 -0.00012 0.00000 -0.09592 -0.09658 2.56504 D75 0.04654 -0.00037 0.00000 -0.16114 -0.16064 -0.11410 D76 -1.89619 -0.00046 0.00000 -0.12957 -0.12768 -2.02387 D77 1.29009 -0.00091 0.00000 -0.24173 -0.24099 1.04910 D78 0.05710 -0.00045 0.00000 -0.13929 -0.13873 -0.08163 D79 -3.03981 -0.00091 0.00000 -0.25144 -0.25203 2.99134 D80 2.70797 -0.00035 0.00000 -0.08087 -0.07955 2.62842 D81 -0.38894 -0.00080 0.00000 -0.19303 -0.19286 -0.58180 D82 1.91159 0.00002 0.00000 0.11182 0.11159 2.02317 D83 -1.22879 -0.00010 0.00000 0.10441 0.10425 -1.12454 D84 -0.02782 0.00010 0.00000 0.08770 0.08786 0.06004 D85 3.11499 -0.00002 0.00000 0.08029 0.08052 -3.08768 D86 1.51358 0.00002 0.00000 0.15009 0.14962 1.66320 D87 -1.62679 -0.00011 0.00000 0.14268 0.14227 -1.48452 D88 -2.73426 0.00042 0.00000 0.19591 0.19514 -2.53913 D89 0.40854 0.00030 0.00000 0.18849 0.18780 0.59634 D90 -1.25507 0.00015 0.00000 0.04531 0.04585 -1.20923 D91 -3.09134 0.00005 0.00000 0.07692 0.07707 -3.01427 D92 1.35198 0.00025 0.00000 0.09765 0.09806 1.45004 D93 0.06353 -0.00036 0.00000 -0.17419 -0.17548 -0.11195 D94 -3.07902 -0.00026 0.00000 -0.16837 -0.16965 3.03452 D95 -0.07444 0.00050 0.00000 0.19379 0.19391 0.11947 D96 3.03179 0.00085 0.00000 0.28276 0.28320 -2.96820 Item Value Threshold Converged? Maximum Force 0.004064 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.338403 0.001800 NO RMS Displacement 0.057624 0.001200 NO Predicted change in Energy=-2.495988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139004 -1.483485 1.324753 2 6 0 0.187194 -0.087164 1.290986 3 6 0 1.410041 0.516549 1.146073 4 6 0 2.603179 -0.100791 1.792764 5 6 0 2.595415 -1.624869 1.760894 6 6 0 1.335181 -2.196623 1.217222 7 6 0 1.573604 -1.532828 -0.888993 8 6 0 1.632215 -0.126336 -0.876015 9 6 0 3.049866 0.244348 -1.134656 10 6 0 2.943150 -2.041261 -1.134892 11 1 0 -0.832012 -1.999394 1.269828 12 1 0 -0.735505 0.501152 1.222829 13 1 0 1.473115 1.596227 0.948899 14 1 0 3.554473 0.296986 1.345130 15 1 0 2.594179 0.245748 2.866472 16 1 0 1.341570 -3.285506 1.037137 17 1 0 2.726231 -2.022184 2.806845 18 1 0 3.475250 -2.009266 1.174385 19 1 0 0.836317 0.540456 -1.217068 20 1 0 0.698536 -2.130252 -1.143515 21 8 0 3.785515 -0.934412 -1.373802 22 8 0 3.479090 -3.141085 -1.115158 23 8 0 3.667527 1.298495 -1.184480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397560 0.000000 3 C 2.376467 1.371431 0.000000 4 C 2.864094 2.467580 1.490938 0.000000 5 C 2.498832 2.895665 2.523645 1.524431 0.000000 6 C 1.396770 2.402734 2.715137 2.516263 1.486833 7 C 2.638405 2.960471 2.892783 3.209763 2.841562 8 C 2.985784 2.604902 2.133425 2.840036 3.182238 9 C 4.184162 3.766767 2.822206 2.981348 3.476307 10 C 3.771498 4.159167 3.754413 3.528764 2.946164 11 H 1.100932 2.166991 3.372252 3.959633 3.482624 12 H 2.171161 1.096419 2.146973 3.440054 3.988045 13 H 3.377239 2.145792 1.099346 2.206587 3.506331 14 H 3.851742 3.389553 2.164815 1.124083 2.187734 15 H 3.375652 2.895956 2.106012 1.128281 2.172903 16 H 2.185444 3.409752 3.804231 3.507854 2.203104 17 H 3.029940 3.533955 3.306915 2.176064 1.126493 18 H 3.380768 3.810431 3.262764 2.187505 1.125106 19 H 3.323167 2.665634 2.431906 3.548534 4.080603 20 H 2.612227 3.219079 3.571275 4.045752 3.505589 21 O 4.569542 4.557064 3.754721 3.481376 3.423359 22 O 4.456117 5.094364 4.772045 4.297280 3.369194 23 O 5.146469 4.490068 3.337539 3.457574 4.286107 6 7 8 9 10 6 C 0.000000 7 C 2.221174 0.000000 8 C 2.959047 1.407773 0.000000 9 C 3.798660 2.323372 1.487964 0.000000 10 C 2.853444 1.481427 2.335060 2.288099 0.000000 11 H 2.176785 3.265759 3.766351 5.087721 4.476191 12 H 3.400847 3.732139 3.225676 4.466847 5.055217 13 H 3.804831 3.630280 2.514527 2.941925 4.442354 14 H 3.340615 3.501909 2.967787 2.531153 3.462893 15 H 3.204727 4.278835 3.882013 4.026993 4.622024 16 H 1.103692 2.614516 3.704723 4.482725 2.971685 17 H 2.119517 3.902210 4.284223 4.558217 3.947748 18 H 2.148682 2.846187 3.338613 3.254443 2.370003 19 H 3.696787 2.224800 1.092879 2.234787 3.333281 20 H 2.445976 1.089698 2.226879 3.341790 2.246394 21 O 3.782951 2.342155 2.353184 1.409909 1.411302 22 O 3.305806 2.503701 3.543564 3.412590 1.223615 23 O 4.839821 3.533867 2.503556 1.222789 3.417770 11 12 13 14 15 11 H 0.000000 12 H 2.502849 0.000000 13 H 4.283118 2.480369 0.000000 14 H 4.951796 4.296574 2.485373 0.000000 15 H 4.396444 3.722041 2.599551 1.799798 0.000000 16 H 2.536275 4.322904 4.884302 4.222090 4.169562 17 H 3.876085 4.567269 4.256191 2.863764 2.272555 18 H 4.308331 4.902551 4.130251 2.313921 2.953732 19 H 3.926680 2.902631 2.492304 3.743329 4.455584 20 H 2.860756 3.818422 4.343364 4.499024 5.031782 21 O 5.426281 5.407676 4.140805 2.993712 4.559822 22 O 5.057393 6.041100 5.543140 4.228360 5.301611 23 O 6.094716 5.081101 3.074963 2.723000 4.320945 16 17 18 19 20 16 H 0.000000 17 H 2.577816 0.000000 18 H 2.490023 1.796141 0.000000 19 H 4.469307 5.131353 4.379966 0.000000 20 H 2.550166 4.441686 3.619039 2.675271 0.000000 21 O 4.160905 4.447824 2.782954 3.301147 3.318509 22 O 3.036811 4.147390 2.554023 4.533033 2.958728 23 O 5.599886 5.276706 4.067247 2.931116 4.535735 21 22 23 21 O 0.000000 22 O 2.242811 0.000000 23 O 2.244022 4.444118 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.302926 0.667503 -0.670646 2 6 0 2.268304 -0.729617 -0.676203 3 6 0 1.342940 -1.358888 0.116603 4 6 0 0.999675 -0.764184 1.440005 5 6 0 0.956556 0.759618 1.432438 6 6 0 1.401558 1.355468 0.144956 7 6 0 -0.297564 0.680045 -1.116154 8 6 0 -0.304716 -0.727306 -1.082495 9 6 0 -1.449522 -1.127987 -0.220572 10 6 0 -1.414795 1.159324 -0.269565 11 1 0 2.912151 1.203145 -1.414947 12 1 0 2.853136 -1.298999 -1.408263 13 1 0 1.172916 -2.440274 0.015317 14 1 0 0.032419 -1.182949 1.830663 15 1 0 1.800799 -1.106967 2.156747 16 1 0 1.247008 2.443395 0.041683 17 1 0 1.630343 1.157553 2.242774 18 1 0 -0.077175 1.123878 1.686562 19 1 0 -0.005155 -1.378650 -1.907358 20 1 0 0.098567 1.294556 -1.924175 21 8 0 -2.143175 0.034566 0.173329 22 8 0 -1.781496 2.247920 0.152008 23 8 0 -1.887477 -2.194804 0.186012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2172098 0.8847688 0.6772441 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6135801873 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 0.007245 -0.002060 0.015439 Ang= 1.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.478048155924E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9990 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 0.003095692 -0.009990105 0.000038970 2 6 -0.021033239 -0.010475179 0.002558582 3 6 0.022458228 0.012082082 0.000905707 4 6 0.002798662 -0.000773146 0.001647529 5 6 0.000994448 0.001822391 0.000400646 6 6 -0.007149228 0.005034950 -0.000617116 7 6 -0.004936502 -0.002050075 0.000398266 8 6 0.000166113 -0.002136262 -0.005525464 9 6 0.003582730 0.002804289 -0.001921789 10 6 0.003340629 -0.001420085 0.002426295 11 1 0.001118707 -0.000297722 0.000317594 12 1 -0.003578727 0.000304062 -0.000546974 13 1 0.001787356 0.003226762 -0.000351892 14 1 -0.001321494 -0.001015039 -0.001448038 15 1 0.000800566 -0.000751905 -0.000455277 16 1 -0.001242081 0.001751753 0.000088955 17 1 -0.000333516 0.000840053 0.000022638 18 1 0.000247294 0.000742118 0.000822277 19 1 -0.001570287 0.001102279 0.002633952 20 1 -0.001048797 -0.001488924 -0.000077919 21 8 0.006637615 0.000587829 0.003386368 22 8 -0.002793309 0.006525230 -0.004038061 23 8 -0.002020859 -0.006425355 -0.000665249 ------------------------------------------------------------------- Cartesian Forces: Max 0.022458228 RMS 0.005025572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026085761 RMS 0.002581152 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 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 --- -0.07381 -0.01489 0.00453 0.00657 0.01342 Eigenvalues --- 0.01628 0.01765 0.01952 0.02265 0.02572 Eigenvalues --- 0.02838 0.03059 0.03560 0.03741 0.03993 Eigenvalues --- 0.04036 0.04393 0.05031 0.05202 0.05641 Eigenvalues --- 0.06026 0.06870 0.06940 0.07238 0.07444 Eigenvalues --- 0.08220 0.08629 0.08935 0.09103 0.10264 Eigenvalues --- 0.11173 0.11481 0.11813 0.14048 0.15710 Eigenvalues --- 0.16093 0.18604 0.21509 0.24961 0.25078 Eigenvalues --- 0.26509 0.29893 0.30269 0.31329 0.31380 Eigenvalues --- 0.31513 0.31890 0.32727 0.32747 0.33058 Eigenvalues --- 0.33280 0.33575 0.33842 0.34104 0.34264 Eigenvalues --- 0.34794 0.41333 0.42762 0.44498 0.54076 Eigenvalues --- 0.59016 0.97216 1.007281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 D71 D8 R17 1 0.48011 0.46943 0.15327 -0.15175 -0.14725 D67 R21 D5 D17 D89 1 0.14307 0.13608 -0.13434 -0.13324 -0.13131 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03634 0.10521 0.00003 -0.07381 2 R2 0.05775 -0.10554 -0.00033 -0.01489 3 R3 -0.00348 0.00449 -0.00315 0.00453 4 R4 0.06504 -0.09676 0.00101 0.00657 5 R5 -0.00205 0.00200 0.00158 0.01342 6 R6 0.03562 -0.02072 0.00152 0.01628 7 R7 -0.35330 0.46943 -0.00023 0.01765 8 R8 0.00871 -0.00168 0.00020 0.01952 9 R9 0.00439 -0.00689 0.00002 0.02265 10 R10 0.01479 -0.00442 0.00111 0.02572 11 R11 -0.00355 0.00184 -0.00072 0.02838 12 R12 0.03006 -0.02366 0.00122 0.03059 13 R13 -0.00337 0.00520 -0.00069 0.03560 14 R14 -0.00182 -0.00614 0.00029 0.03741 15 R15 -0.36713 0.48011 0.00055 0.03993 16 R16 0.00733 -0.00449 -0.00071 0.04036 17 R17 0.07648 -0.14725 -0.00013 0.04393 18 R18 0.00696 -0.01756 0.00007 0.05031 19 R19 0.01605 -0.00842 -0.00041 0.05202 20 R20 0.00449 -0.02655 -0.00006 0.05641 21 R21 0.13304 0.13608 -0.00094 0.06026 22 R22 0.01503 -0.01260 -0.00043 0.06870 23 R23 -0.00175 -0.02540 -0.00034 0.06940 24 R24 0.00028 -0.01803 -0.00131 0.07238 25 R25 -0.00215 -0.02554 -0.00104 0.07444 26 R26 -0.00001 -0.01786 0.00085 0.08220 27 A1 -0.02008 0.00875 -0.00003 0.08629 28 A2 0.03086 -0.03251 -0.00074 0.08935 29 A3 -0.00593 0.02160 0.00056 0.09103 30 A4 -0.01984 0.01589 -0.00009 0.10264 31 A5 0.02911 -0.03491 0.00012 0.11173 32 A6 -0.00485 0.01850 -0.00060 0.11481 33 A7 -0.04419 0.03511 0.00146 0.11813 34 A8 0.03193 -0.01767 0.00197 0.14048 35 A9 -0.01963 0.01839 -0.00102 0.15710 36 A10 0.09081 -0.06296 -0.00006 0.16093 37 A11 -0.00877 0.00378 0.00172 0.18604 38 A12 0.04600 -0.05245 0.00382 0.21509 39 A13 -0.02959 0.02086 -0.00050 0.24961 40 A14 0.01099 0.03054 -0.00191 0.25078 41 A15 0.00958 -0.03290 -0.00174 0.26509 42 A16 0.00391 0.00428 -0.00001 0.29893 43 A17 0.00880 -0.01946 -0.00292 0.30269 44 A18 -0.00158 -0.00802 -0.00023 0.31329 45 A19 -0.01028 0.01546 -0.00047 0.31380 46 A20 0.00276 -0.02753 -0.00106 0.31513 47 A21 0.00031 0.01573 -0.00118 0.31890 48 A22 0.00314 -0.01612 -0.00104 0.32727 49 A23 -0.00202 -0.00005 0.00044 0.32747 50 A24 0.00743 0.01105 0.00002 0.33058 51 A25 -0.03946 0.03616 -0.00068 0.33280 52 A26 0.05457 -0.03221 0.00003 0.33575 53 A27 -0.01823 0.01313 0.00044 0.33842 54 A28 0.08821 -0.09541 -0.00080 0.34104 55 A29 -0.00028 0.00579 0.00002 0.34264 56 A30 0.03186 -0.03940 0.00053 0.34794 57 A31 -0.01216 0.03913 -0.00155 0.41333 58 A32 0.03810 -0.02804 -0.00706 0.42762 59 A33 0.15302 -0.12067 0.02559 0.44498 60 A34 -0.01564 0.01219 0.00463 0.54076 61 A35 -0.04760 0.03788 0.01595 0.59016 62 A36 -0.02436 0.00389 -0.00020 0.97216 63 A37 0.03071 -0.05787 -0.01052 1.00728 64 A38 0.00941 -0.04169 0.000001000.00000 65 A39 0.12723 -0.05599 0.000001000.00000 66 A40 -0.01011 0.01786 0.000001000.00000 67 A41 0.00612 -0.05470 0.000001000.00000 68 A42 -0.06885 0.04571 0.000001000.00000 69 A43 0.02168 -0.01315 0.000001000.00000 70 A44 -0.02428 0.02820 0.000001000.00000 71 A45 0.12185 -0.05115 0.000001000.00000 72 A46 0.00833 -0.00757 0.000001000.00000 73 A47 0.00196 0.00339 0.000001000.00000 74 A48 -0.01031 0.00406 0.000001000.00000 75 A49 0.01059 -0.00747 0.000001000.00000 76 A50 -0.00011 0.00522 0.000001000.00000 77 A51 -0.00965 0.00162 0.000001000.00000 78 A52 -0.10161 0.06258 0.000001000.00000 79 A53 0.00901 -0.02475 0.000001000.00000 80 D1 -0.01122 0.02247 0.000001000.00000 81 D2 0.01827 0.02082 0.000001000.00000 82 D3 -0.04197 0.03420 0.000001000.00000 83 D4 -0.01248 0.03255 0.000001000.00000 84 D5 0.15858 -0.13434 0.000001000.00000 85 D6 0.02838 -0.00860 0.000001000.00000 86 D7 -0.04092 0.05628 0.000001000.00000 87 D8 0.19338 -0.15175 0.000001000.00000 88 D9 0.06319 -0.02601 0.000001000.00000 89 D10 -0.00612 0.03887 0.000001000.00000 90 D11 -0.14951 0.11407 0.000001000.00000 91 D12 -0.03443 0.03789 0.000001000.00000 92 D13 0.03527 -0.03098 0.000001000.00000 93 D14 -0.18232 0.12097 0.000001000.00000 94 D15 -0.06724 0.04479 0.000001000.00000 95 D16 0.00246 -0.02408 0.000001000.00000 96 D17 0.15648 -0.13324 0.000001000.00000 97 D18 0.14756 -0.08666 0.000001000.00000 98 D19 0.15651 -0.09926 0.000001000.00000 99 D20 0.07768 -0.08531 0.000001000.00000 100 D21 0.06876 -0.03873 0.000001000.00000 101 D22 0.07771 -0.05133 0.000001000.00000 102 D23 -0.02305 0.00916 0.000001000.00000 103 D24 -0.03196 0.05574 0.000001000.00000 104 D25 -0.02301 0.04314 0.000001000.00000 105 D26 -0.01236 -0.03338 0.000001000.00000 106 D27 -0.01544 -0.01615 0.000001000.00000 107 D28 -0.02289 -0.02513 0.000001000.00000 108 D29 -0.03193 -0.01392 0.000001000.00000 109 D30 -0.03502 0.00331 0.000001000.00000 110 D31 -0.04247 -0.00567 0.000001000.00000 111 D32 -0.00462 -0.04146 0.000001000.00000 112 D33 -0.00770 -0.02423 0.000001000.00000 113 D34 -0.01515 -0.03321 0.000001000.00000 114 D35 -0.01520 0.02379 0.000001000.00000 115 D36 -0.01438 0.05350 0.000001000.00000 116 D37 -0.02519 0.04721 0.000001000.00000 117 D38 -0.01023 -0.03652 0.000001000.00000 118 D39 -0.00941 -0.00681 0.000001000.00000 119 D40 -0.02022 -0.01310 0.000001000.00000 120 D41 -0.01571 -0.01783 0.000001000.00000 121 D42 -0.01489 0.01188 0.000001000.00000 122 D43 -0.02570 0.00559 0.000001000.00000 123 D44 0.05255 -0.05549 0.000001000.00000 124 D45 0.02505 -0.00180 0.000001000.00000 125 D46 0.03666 -0.02734 0.000001000.00000 126 D47 -0.13625 0.10008 0.000001000.00000 127 D48 -0.02754 0.01263 0.000001000.00000 128 D49 0.05521 -0.08110 0.000001000.00000 129 D50 -0.13708 0.06395 0.000001000.00000 130 D51 -0.02836 -0.02349 0.000001000.00000 131 D52 0.05439 -0.11722 0.000001000.00000 132 D53 -0.12761 0.06820 0.000001000.00000 133 D54 -0.01890 -0.01924 0.000001000.00000 134 D55 0.06385 -0.11297 0.000001000.00000 135 D56 -0.00801 -0.03346 0.000001000.00000 136 D57 -0.01351 -0.01987 0.000001000.00000 137 D58 -0.01065 -0.03754 0.000001000.00000 138 D59 0.01396 -0.05522 0.000001000.00000 139 D60 0.00845 -0.04163 0.000001000.00000 140 D61 0.01131 -0.05930 0.000001000.00000 141 D62 -0.01378 -0.02974 0.000001000.00000 142 D63 -0.01929 -0.01616 0.000001000.00000 143 D64 -0.01643 -0.03382 0.000001000.00000 144 D65 0.00983 0.04501 0.000001000.00000 145 D66 0.02888 -0.01847 0.000001000.00000 146 D67 -0.14858 0.14307 0.000001000.00000 147 D68 -0.02162 0.05522 0.000001000.00000 148 D69 -0.00258 -0.00826 0.000001000.00000 149 D70 -0.02637 0.01813 0.000001000.00000 150 D71 -0.18004 0.15327 0.000001000.00000 151 D72 0.17941 -0.06526 0.000001000.00000 152 D73 0.19845 -0.12874 0.000001000.00000 153 D74 0.17466 -0.10235 0.000001000.00000 154 D75 0.02099 0.03279 0.000001000.00000 155 D76 0.01445 -0.07330 0.000001000.00000 156 D77 0.03037 -0.08561 0.000001000.00000 157 D78 0.01208 -0.03843 0.000001000.00000 158 D79 0.02799 -0.05075 0.000001000.00000 159 D80 -0.18517 0.08584 0.000001000.00000 160 D81 -0.16925 0.07352 0.000001000.00000 161 D82 0.02611 -0.02191 0.000001000.00000 162 D83 0.02109 -0.04841 0.000001000.00000 163 D84 -0.00797 0.05239 0.000001000.00000 164 D85 -0.01299 0.02589 0.000001000.00000 165 D86 0.01158 -0.02803 0.000001000.00000 166 D87 0.00655 -0.05453 0.000001000.00000 167 D88 0.17491 -0.10482 0.000001000.00000 168 D89 0.16988 -0.13131 0.000001000.00000 169 D90 -0.00881 -0.00723 0.000001000.00000 170 D91 0.00582 -0.05981 0.000001000.00000 171 D92 0.07698 -0.11122 0.000001000.00000 172 D93 0.01465 -0.07490 0.000001000.00000 173 D94 0.01862 -0.05381 0.000001000.00000 174 D95 -0.01574 0.06909 0.000001000.00000 175 D96 -0.02849 0.07852 0.000001000.00000 RFO step: Lambda0=9.089559251D-09 Lambda=-1.48945571D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06109027 RMS(Int)= 0.00296663 Iteration 2 RMS(Cart)= 0.00357573 RMS(Int)= 0.00073215 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00073213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64101 0.00253 0.00000 -0.02995 -0.03017 2.61084 R2 2.63951 -0.00588 0.00000 -0.02837 -0.02828 2.61123 R3 2.08046 -0.00086 0.00000 -0.00777 -0.00777 2.07269 R4 2.59163 0.02609 0.00000 0.09821 0.09792 2.68955 R5 2.07193 0.00321 0.00000 0.00841 0.00841 2.08034 R6 2.81747 -0.00003 0.00000 0.00542 0.00537 2.82284 R7 4.03159 0.00191 0.00000 -0.06169 -0.06187 3.96972 R8 2.07746 0.00333 0.00000 0.01420 0.01420 2.09166 R9 2.88076 -0.00210 0.00000 -0.03256 -0.03220 2.84856 R10 2.12421 -0.00095 0.00000 -0.00708 -0.00721 2.11700 R11 2.13214 -0.00067 0.00000 -0.00193 -0.00193 2.13022 R12 2.80971 0.00406 0.00000 0.00956 0.00921 2.81892 R13 2.12876 -0.00031 0.00000 -0.00004 -0.00004 2.12872 R14 2.12614 -0.00049 0.00000 -0.00524 -0.00524 2.12090 R15 4.19741 0.00156 0.00000 -0.00956 -0.01004 4.18737 R16 2.08568 -0.00175 0.00000 -0.01101 -0.01101 2.07467 R17 2.66030 0.00070 0.00000 -0.01178 -0.01131 2.64900 R18 2.79949 0.00325 0.00000 -0.00467 -0.00440 2.79509 R19 2.05923 0.00168 0.00000 0.00523 0.00523 2.06446 R20 2.81184 0.00409 0.00000 0.00490 0.00496 2.81681 R21 5.60830 0.00017 0.00000 0.01930 0.02010 5.62841 R22 2.06524 0.00099 0.00000 0.00239 0.00239 2.06763 R23 2.66434 -0.00150 0.00000 -0.01555 -0.01603 2.64831 R24 2.31074 -0.00653 0.00000 -0.01315 -0.01315 2.29759 R25 2.66697 0.00009 0.00000 -0.01156 -0.01202 2.65495 R26 2.31230 -0.00715 0.00000 -0.01546 -0.01546 2.29684 A1 2.06999 0.00100 0.00000 -0.00928 -0.01019 2.05980 A2 2.09140 0.00034 0.00000 0.00510 0.00517 2.09657 A3 2.10858 -0.00129 0.00000 -0.00360 -0.00382 2.10476 A4 2.06362 -0.00415 0.00000 -0.00308 -0.00393 2.05969 A5 2.10434 0.00037 0.00000 -0.01045 -0.00998 2.09436 A6 2.10320 0.00372 0.00000 0.01391 0.01437 2.11757 A7 2.07768 -0.00139 0.00000 -0.00581 -0.00633 2.07135 A8 1.63119 -0.00124 0.00000 -0.00538 -0.00452 1.62667 A9 2.09722 0.00204 0.00000 0.01567 0.01563 2.11285 A10 1.77522 -0.00009 0.00000 0.02916 0.02827 1.80348 A11 2.02476 -0.00024 0.00000 -0.01926 -0.01889 2.00587 A12 1.69106 0.00051 0.00000 -0.00026 -0.00013 1.69093 A13 1.98321 -0.00078 0.00000 -0.01125 -0.01300 1.97021 A14 1.93692 -0.00047 0.00000 0.03912 0.03848 1.97539 A15 1.85377 0.00086 0.00000 -0.02214 -0.02159 1.83218 A16 1.92812 0.00046 0.00000 0.00300 0.00391 1.93203 A17 1.90384 -0.00018 0.00000 -0.00476 -0.00458 1.89927 A18 1.85149 0.00020 0.00000 -0.00556 -0.00529 1.84620 A19 1.97841 0.00277 0.00000 0.01849 0.01430 1.99271 A20 1.90987 -0.00058 0.00000 -0.02090 -0.01900 1.89087 A21 1.92676 -0.00199 0.00000 0.01380 0.01441 1.94116 A22 1.87791 -0.00079 0.00000 -0.00984 -0.00871 1.86921 A23 1.91859 -0.00003 0.00000 -0.00673 -0.00551 1.91309 A24 1.84700 0.00050 0.00000 0.00330 0.00271 1.84972 A25 2.09600 0.00267 0.00000 -0.01341 -0.01446 2.08154 A26 1.58314 0.00258 0.00000 -0.00167 -0.00007 1.58307 A27 2.11909 -0.00300 0.00000 0.00594 0.00565 2.12474 A28 1.71210 -0.00208 0.00000 0.04334 0.04109 1.75319 A29 2.01988 0.00014 0.00000 0.00222 0.00356 2.02344 A30 1.71075 -0.00007 0.00000 -0.02533 -0.02491 1.68583 A31 1.86952 0.00022 0.00000 0.02789 0.02672 1.89625 A32 1.72548 0.00193 0.00000 0.01047 0.01069 1.73617 A33 1.54223 -0.00104 0.00000 0.01778 0.01854 1.56077 A34 1.88171 -0.00308 0.00000 -0.01265 -0.01303 1.86869 A35 2.19363 0.00188 0.00000 -0.00764 -0.00809 2.18554 A36 2.11234 0.00090 0.00000 -0.00581 -0.00665 2.10569 A37 1.88123 0.00056 0.00000 -0.02629 -0.02691 1.85432 A38 1.76084 -0.00074 0.00000 -0.03243 -0.03281 1.72803 A39 1.60689 -0.00040 0.00000 0.05741 0.05768 1.66457 A40 1.86185 -0.00041 0.00000 -0.00567 -0.00690 1.85495 A41 1.74810 0.00016 0.00000 -0.06179 -0.06252 1.68558 A42 2.18508 0.00012 0.00000 -0.01287 -0.01219 2.17288 A43 1.02097 -0.00038 0.00000 -0.02916 -0.02795 0.99301 A44 2.08014 0.00064 0.00000 0.01605 0.01662 2.09676 A45 2.23728 -0.00042 0.00000 0.08537 0.08527 2.32255 A46 1.89475 0.00275 0.00000 0.01222 0.01142 1.90617 A47 2.35055 0.00055 0.00000 0.00486 0.00491 2.35546 A48 2.03787 -0.00330 0.00000 -0.01688 -0.01679 2.02108 A49 1.88675 0.00433 0.00000 0.02021 0.01957 1.90632 A50 2.36132 -0.00069 0.00000 -0.00138 -0.00150 2.35983 A51 2.03335 -0.00360 0.00000 -0.01634 -0.01646 2.01688 A52 1.26549 0.00064 0.00000 -0.00289 -0.00451 1.26098 A53 1.89184 -0.00341 0.00000 -0.02521 -0.02675 1.86509 D1 0.00614 0.00002 0.00000 0.01901 0.01862 0.02476 D2 2.98256 -0.00007 0.00000 0.02294 0.02318 3.00573 D3 -2.96295 -0.00012 0.00000 0.06972 0.06885 -2.89410 D4 0.01347 -0.00022 0.00000 0.07364 0.07340 0.08687 D5 0.55749 -0.00023 0.00000 0.05814 0.05605 0.61354 D6 -1.18407 0.00036 0.00000 0.01031 0.01032 -1.17375 D7 -2.92672 -0.00081 0.00000 0.04047 0.03912 -2.88761 D8 -2.75837 0.00009 0.00000 0.00780 0.00649 -2.75188 D9 1.78326 0.00068 0.00000 -0.04003 -0.03924 1.74402 D10 0.04061 -0.00050 0.00000 -0.00987 -0.01044 0.03016 D11 -0.62137 0.00056 0.00000 -0.01298 -0.01203 -0.63340 D12 1.21887 -0.00058 0.00000 0.01652 0.01678 1.23564 D13 2.96471 -0.00040 0.00000 0.01555 0.01642 2.98113 D14 2.68528 0.00098 0.00000 -0.01451 -0.01423 2.67106 D15 -1.75766 -0.00016 0.00000 0.01499 0.01458 -1.74308 D16 -0.01182 0.00003 0.00000 0.01402 0.01422 0.00240 D17 0.65127 -0.00149 0.00000 -0.08093 -0.08074 0.57053 D18 2.83665 -0.00187 0.00000 -0.05412 -0.05422 2.78243 D19 -1.44178 -0.00138 0.00000 -0.05354 -0.05388 -1.49567 D20 -1.10623 0.00048 0.00000 -0.09033 -0.09034 -1.19658 D21 1.07915 0.00010 0.00000 -0.06352 -0.06383 1.01532 D22 3.08390 0.00058 0.00000 -0.06294 -0.06349 3.02041 D23 -2.91682 0.00001 0.00000 -0.09974 -0.09906 -3.01588 D24 -0.73143 -0.00036 0.00000 -0.07293 -0.07255 -0.80398 D25 1.27332 0.00012 0.00000 -0.07235 -0.07221 1.20111 D26 -1.02376 0.00128 0.00000 -0.02581 -0.02567 -1.04943 D27 -2.97206 0.00186 0.00000 0.00288 0.00295 -2.96910 D28 1.21232 0.00141 0.00000 -0.02265 -0.02231 1.19001 D29 1.08131 -0.00052 0.00000 -0.02772 -0.02798 1.05333 D30 -0.86699 0.00005 0.00000 0.00098 0.00065 -0.86634 D31 -2.96579 -0.00039 0.00000 -0.02455 -0.02462 -2.99041 D32 -3.13478 -0.00064 0.00000 -0.04077 -0.04075 3.10766 D33 1.20011 -0.00007 0.00000 -0.01207 -0.01213 1.18798 D34 -0.89870 -0.00052 0.00000 -0.03760 -0.03739 -0.93609 D35 -0.10381 -0.00043 0.00000 0.13592 0.13536 0.03156 D36 -2.19989 -0.00083 0.00000 0.15098 0.15053 -2.04937 D37 2.05729 0.00004 0.00000 0.15131 0.15030 2.20759 D38 -2.29388 0.00043 0.00000 0.08990 0.09069 -2.20320 D39 1.89321 0.00003 0.00000 0.10496 0.10585 1.99906 D40 -0.13279 0.00091 0.00000 0.10529 0.10562 -0.02717 D41 1.96062 0.00004 0.00000 0.09771 0.09755 2.05818 D42 -0.13547 -0.00036 0.00000 0.11277 0.11272 -0.02275 D43 -2.16147 0.00051 0.00000 0.11310 0.11249 -2.04898 D44 -0.70839 -0.00027 0.00000 0.04960 0.04947 -0.65891 D45 1.50762 -0.00130 0.00000 0.06671 0.06540 1.57302 D46 -2.71456 -0.00116 0.00000 0.05942 0.05895 -2.65560 D47 -0.47486 -0.00212 0.00000 -0.14842 -0.14921 -0.62406 D48 1.19294 0.00021 0.00000 -0.12722 -0.12828 1.06466 D49 2.99064 -0.00093 0.00000 -0.13265 -0.13389 2.85675 D50 1.63932 -0.00166 0.00000 -0.16990 -0.17026 1.46906 D51 -2.97608 0.00067 0.00000 -0.14871 -0.14933 -3.12540 D52 -1.17838 -0.00047 0.00000 -0.15414 -0.15494 -1.33332 D53 -2.64040 -0.00151 0.00000 -0.17485 -0.17456 -2.81496 D54 -0.97261 0.00082 0.00000 -0.15365 -0.15363 -1.12624 D55 0.82509 -0.00032 0.00000 -0.15909 -0.15924 0.66585 D56 1.04603 0.00398 0.00000 -0.00811 -0.00777 1.03826 D57 2.99798 0.00146 0.00000 -0.00960 -0.00952 2.98846 D58 -1.17054 0.00232 0.00000 -0.01192 -0.01220 -1.18274 D59 -1.05789 0.00102 0.00000 0.00153 0.00248 -1.05541 D60 0.89406 -0.00150 0.00000 0.00004 0.00073 0.89479 D61 3.00872 -0.00064 0.00000 -0.00228 -0.00194 3.00678 D62 -3.10993 0.00138 0.00000 -0.00496 -0.00442 -3.11435 D63 -1.15798 -0.00115 0.00000 -0.00645 -0.00617 -1.16415 D64 0.95668 -0.00029 0.00000 -0.00877 -0.00884 0.94784 D65 -0.02339 0.00140 0.00000 0.04460 0.04461 0.02121 D66 1.85544 0.00062 0.00000 -0.00543 -0.00557 1.84986 D67 -1.87033 0.00140 0.00000 -0.00351 -0.00348 -1.87381 D68 -1.86580 0.00039 0.00000 0.02629 0.02684 -1.83896 D69 0.01304 -0.00039 0.00000 -0.02374 -0.02334 -0.01031 D70 -1.03359 -0.00002 0.00000 0.02188 0.02183 -1.01175 D71 2.57045 0.00039 0.00000 -0.02183 -0.02125 2.54921 D72 1.73283 0.00104 0.00000 0.08646 0.08641 1.81924 D73 -2.67152 0.00027 0.00000 0.03643 0.03623 -2.63529 D74 2.56504 0.00064 0.00000 0.08206 0.08141 2.64645 D75 -0.11410 0.00105 0.00000 0.03835 0.03833 -0.07578 D76 -2.02387 0.00088 0.00000 -0.06373 -0.06294 -2.08682 D77 1.04910 0.00155 0.00000 -0.01562 -0.01481 1.03429 D78 -0.08163 0.00100 0.00000 -0.03278 -0.03340 -0.11502 D79 2.99134 0.00167 0.00000 0.01534 0.01473 3.00608 D80 2.62842 0.00076 0.00000 -0.09004 -0.09003 2.53839 D81 -0.58180 0.00143 0.00000 -0.04193 -0.04190 -0.62370 D82 2.02317 -0.00024 0.00000 0.02853 0.02890 2.05207 D83 -1.12454 0.00015 0.00000 0.07054 0.07087 -1.05367 D84 0.06004 -0.00042 0.00000 0.07230 0.07286 0.13290 D85 -3.08768 -0.00004 0.00000 0.11431 0.11483 -2.97284 D86 1.66320 -0.00009 0.00000 -0.00694 -0.00751 1.65569 D87 -1.48452 0.00029 0.00000 0.03507 0.03446 -1.45006 D88 -2.53913 -0.00097 0.00000 0.08143 0.08186 -2.45727 D89 0.59634 -0.00058 0.00000 0.12344 0.12383 0.72017 D90 -1.20923 -0.00038 0.00000 -0.06733 -0.06642 -1.27565 D91 -3.01427 0.00021 0.00000 -0.09586 -0.09698 -3.11125 D92 1.45004 -0.00058 0.00000 -0.06133 -0.06140 1.38863 D93 -0.11195 0.00133 0.00000 -0.09180 -0.09145 -0.20341 D94 3.03452 0.00101 0.00000 -0.12532 -0.12451 2.91001 D95 0.11947 -0.00140 0.00000 0.07745 0.07752 0.19699 D96 -2.96820 -0.00199 0.00000 0.03929 0.03959 -2.92860 Item Value Threshold Converged? Maximum Force 0.026086 0.000450 NO RMS Force 0.002581 0.000300 NO Maximum Displacement 0.360502 0.001800 NO RMS Displacement 0.060728 0.001200 NO Predicted change in Energy=-6.341921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142453 -1.505384 1.330029 2 6 0 0.188581 -0.124976 1.296112 3 6 0 1.455752 0.497238 1.115124 4 6 0 2.656580 -0.123661 1.750642 5 6 0 2.569465 -1.626716 1.824623 6 6 0 1.332923 -2.197623 1.216167 7 6 0 1.562508 -1.512523 -0.878583 8 6 0 1.599884 -0.111280 -0.890320 9 6 0 3.018605 0.266765 -1.147558 10 6 0 2.939265 -1.985726 -1.140024 11 1 0 -0.817784 -2.026609 1.233687 12 1 0 -0.745527 0.456096 1.254752 13 1 0 1.536263 1.585475 0.929654 14 1 0 3.620479 0.194216 1.276449 15 1 0 2.678957 0.291316 2.798503 16 1 0 1.356851 -3.273759 1.000136 17 1 0 2.574627 -1.929056 2.909749 18 1 0 3.472702 -2.109089 1.365154 19 1 0 0.787398 0.527308 -1.249799 20 1 0 0.701067 -2.122228 -1.160818 21 8 0 3.754656 -0.885653 -1.454399 22 8 0 3.497706 -3.065176 -1.125377 23 8 0 3.649722 1.305551 -1.118266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381596 0.000000 3 C 2.404462 1.423247 0.000000 4 C 2.899467 2.509506 1.493782 0.000000 5 C 2.479865 2.864116 2.500985 1.507394 0.000000 6 C 1.381803 2.368919 2.699551 2.517747 1.491707 7 C 2.625752 2.922715 2.832914 3.168400 2.886924 8 C 2.999597 2.602393 2.100684 2.844545 3.256923 9 C 4.189416 3.759524 2.759593 2.946703 3.552584 10 C 3.762187 4.118667 3.667644 3.450094 3.009115 11 H 1.096819 2.152412 3.398946 3.994954 3.461586 12 H 2.154433 1.100869 2.206087 3.486597 3.956265 13 H 3.414149 2.208207 1.106860 2.202334 3.490937 14 H 3.871456 3.446766 2.191778 1.120270 2.172767 15 H 3.437790 2.938103 2.091028 1.127262 2.153898 16 H 2.170423 3.371541 3.774046 3.489366 2.205213 17 H 2.930952 3.398786 3.218612 2.147020 1.126470 18 H 3.384709 3.837568 3.305079 2.180959 1.122334 19 H 3.347134 2.695500 2.457735 3.594475 4.155436 20 H 2.626189 3.207518 3.551207 4.036695 3.556586 21 O 4.602729 4.567366 3.714807 3.472562 3.564525 22 O 4.440686 5.045661 4.677629 4.198986 3.410762 23 O 5.118246 4.455910 3.233404 3.355535 4.292521 6 7 8 9 10 6 C 0.000000 7 C 2.215863 0.000000 8 C 2.976807 1.401790 0.000000 9 C 3.808140 2.314829 1.490590 0.000000 10 C 2.859523 1.479099 2.317292 2.253901 0.000000 11 H 2.157567 3.223625 3.744998 5.064364 4.444277 12 H 3.371004 3.708585 3.228653 4.469410 5.027439 13 H 3.799377 3.587199 2.489042 2.872480 4.359525 14 H 3.310202 3.434002 2.978426 2.498665 3.324988 15 H 3.241977 4.245146 3.864440 3.960727 4.556828 16 H 1.097866 2.583376 3.692446 4.461987 2.956916 17 H 2.117116 3.943266 4.323766 4.634705 4.066551 18 H 2.146786 3.006509 3.547655 3.487781 2.564311 19 H 3.715351 2.213483 1.094145 2.248693 3.310276 20 H 2.460688 1.092464 2.219224 3.328430 2.242453 21 O 3.836401 2.351605 2.358152 1.401424 1.404940 22 O 3.304808 2.493317 3.518874 3.366283 1.215434 23 O 4.805139 3.515033 2.502240 1.215830 3.367155 11 12 13 14 15 11 H 0.000000 12 H 2.483846 0.000000 13 H 4.322166 2.566660 0.000000 14 H 4.963070 4.373906 2.529788 0.000000 15 H 4.477569 3.759975 2.544247 1.792356 0.000000 16 H 2.517730 4.289130 4.863055 4.150567 4.206168 17 H 3.785123 4.410373 4.165441 2.875718 2.225604 18 H 4.293292 4.938200 4.193956 2.309745 2.906281 19 H 3.907276 2.937295 2.535849 3.810410 4.474644 20 H 2.837201 3.817771 4.337590 4.452994 5.041178 21 O 5.425385 5.421386 4.087964 2.939669 4.541978 22 O 5.026655 6.005780 5.449675 4.050614 5.228119 23 O 6.049263 5.066655 2.956187 2.640187 4.160786 16 17 18 19 20 16 H 0.000000 17 H 2.633976 0.000000 18 H 2.442646 1.795752 0.000000 19 H 4.453604 5.150704 4.582514 0.000000 20 H 2.534916 4.485205 3.750023 2.652435 0.000000 21 O 4.180582 4.639714 3.086450 3.292862 3.307524 22 O 3.024000 4.292446 2.667859 4.501909 2.951540 23 O 5.542109 5.276687 4.225930 2.969152 4.521731 21 22 23 21 O 0.000000 22 O 2.219143 0.000000 23 O 2.219318 4.373375 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.328444 0.590764 -0.682362 2 6 0 2.229242 -0.787238 -0.691186 3 6 0 1.225955 -1.390368 0.118307 4 6 0 0.911200 -0.778771 1.444303 5 6 0 1.071415 0.720068 1.451388 6 6 0 1.467415 1.298314 0.134571 7 6 0 -0.260590 0.685140 -1.109641 8 6 0 -0.338135 -0.714504 -1.110392 9 6 0 -1.491931 -1.069569 -0.236010 10 6 0 -1.362765 1.180533 -0.256686 11 1 0 2.917202 1.105212 -1.451595 12 1 0 2.806789 -1.375982 -1.420385 13 1 0 1.000493 -2.471018 0.037675 14 1 0 -0.096546 -1.071105 1.836723 15 1 0 1.659916 -1.227897 2.157347 16 1 0 1.324871 2.381185 0.023308 17 1 0 1.881708 0.986427 2.187196 18 1 0 0.140263 1.226411 1.820450 19 1 0 -0.079731 -1.348997 -1.963503 20 1 0 0.126898 1.295151 -1.928919 21 8 0 -2.176911 0.099696 0.121218 22 8 0 -1.692639 2.264465 0.183262 23 8 0 -1.925870 -2.102362 0.236514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2323735 0.8833266 0.6859860 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4090240927 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 -0.000151 -0.002449 0.019025 Ang= -2.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.447649710333E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9991 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 -0.013053016 -0.000621260 -0.002928511 2 6 0.014482625 0.022897931 0.000553776 3 6 -0.015029727 -0.004286728 -0.006200222 4 6 -0.007019880 0.007757684 0.003261993 5 6 0.000382968 -0.012326873 0.000702178 6 6 0.018369026 -0.003787915 -0.007325877 7 6 -0.005610912 -0.019136376 0.004476416 8 6 -0.000674862 0.014937681 0.008652636 9 6 -0.003834487 0.003162669 -0.003574435 10 6 -0.003418769 -0.002596675 -0.003203628 11 1 -0.003036392 -0.001782677 0.002402044 12 1 0.002802032 0.001595747 -0.000513459 13 1 -0.002573674 -0.003034388 0.000938275 14 1 -0.001502490 0.001544015 -0.004279990 15 1 0.002150131 0.000336477 0.001649801 16 1 -0.000575013 -0.002818682 0.000392689 17 1 -0.000043405 -0.001837737 0.000685601 18 1 0.001205996 0.000688143 -0.001942438 19 1 0.000151826 0.001961668 0.002549222 20 1 0.000239903 -0.001219160 0.000815092 21 8 0.006957730 0.000237939 0.005900096 22 8 0.005113210 -0.013880098 -0.001186472 23 8 0.004517181 0.012208615 -0.001824787 ------------------------------------------------------------------- Cartesian Forces: Max 0.022897931 RMS 0.006852164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020053925 RMS 0.003803932 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 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 --- -0.07498 -0.00237 0.00637 0.00889 0.01454 Eigenvalues --- 0.01622 0.01785 0.01967 0.02278 0.02558 Eigenvalues --- 0.02944 0.03122 0.03483 0.03736 0.03997 Eigenvalues --- 0.04062 0.04327 0.05059 0.05302 0.05681 Eigenvalues --- 0.05968 0.06828 0.06937 0.07201 0.07388 Eigenvalues --- 0.08335 0.08605 0.08983 0.09057 0.10441 Eigenvalues --- 0.11033 0.11556 0.11712 0.13985 0.15582 Eigenvalues --- 0.16061 0.18693 0.21447 0.24992 0.25094 Eigenvalues --- 0.26546 0.29781 0.30270 0.31329 0.31382 Eigenvalues --- 0.31507 0.31835 0.32725 0.32747 0.33070 Eigenvalues --- 0.33182 0.33575 0.33849 0.34106 0.34256 Eigenvalues --- 0.34844 0.41180 0.42805 0.46429 0.54285 Eigenvalues --- 0.59128 0.97216 1.013041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 D89 D71 D8 1 0.47983 0.47842 -0.15531 0.15182 -0.15044 R17 D5 D67 D73 R21 1 -0.14642 -0.14131 0.13731 -0.13370 0.13288 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03123 0.10783 -0.00939 -0.07498 2 R2 0.06485 -0.10516 0.00221 -0.00237 3 R3 -0.00223 0.00480 0.00246 0.00637 4 R4 0.05011 -0.10236 0.00685 0.00889 5 R5 -0.00364 0.00171 -0.00305 0.01454 6 R6 0.03865 -0.02364 0.00259 0.01622 7 R7 -0.35307 0.47842 -0.00244 0.01785 8 R8 0.00651 -0.00250 -0.00078 0.01967 9 R9 0.01006 -0.00417 0.00086 0.02278 10 R10 0.01574 -0.00370 0.00026 0.02558 11 R11 -0.00342 0.00140 0.00311 0.02944 12 R12 0.02654 -0.02325 -0.00166 0.03122 13 R13 -0.00352 0.00470 0.00067 0.03483 14 R14 -0.00097 -0.00564 0.00156 0.03736 15 R15 -0.37842 0.47983 -0.00053 0.03997 16 R16 0.00964 -0.00359 0.00205 0.04062 17 R17 0.08096 -0.14642 -0.00031 0.04327 18 R18 0.00924 -0.01644 -0.00161 0.05059 19 R19 0.01570 -0.00873 -0.00354 0.05302 20 R20 0.00364 -0.02613 -0.00028 0.05681 21 R21 0.11470 0.13288 -0.00116 0.05968 22 R22 0.01511 -0.01248 -0.00002 0.06828 23 R23 0.00080 -0.02408 -0.00003 0.06937 24 R24 0.00256 -0.01731 0.00235 0.07201 25 R25 0.00016 -0.02468 0.00052 0.07388 26 R26 0.00267 -0.01696 -0.00157 0.08335 27 A1 -0.01928 0.01180 -0.00179 0.08605 28 A2 0.03223 -0.03330 -0.00086 0.08983 29 A3 -0.00421 0.02054 -0.00035 0.09057 30 A4 -0.02022 0.01618 0.00107 0.10441 31 A5 0.03205 -0.03446 0.00159 0.11033 32 A6 -0.00723 0.01770 -0.00050 0.11556 33 A7 -0.04510 0.03425 -0.00281 0.11712 34 A8 0.03610 -0.01765 -0.00196 0.13985 35 A9 -0.02395 0.01880 0.00132 0.15582 36 A10 0.08591 -0.06893 -0.00067 0.16061 37 A11 -0.00801 0.00900 -0.00224 0.18693 38 A12 0.04801 -0.05074 -0.00180 0.21447 39 A13 -0.02362 0.01947 -0.00018 0.24992 40 A14 0.00234 0.02344 0.00138 0.25094 41 A15 0.01298 -0.02801 0.00021 0.26546 42 A16 0.00090 0.00433 0.00000 0.29781 43 A17 0.00913 -0.01834 0.00151 0.30270 44 A18 0.00115 -0.00663 -0.00007 0.31329 45 A19 -0.01681 0.01897 0.00125 0.31382 46 A20 0.00883 -0.02497 0.00138 0.31507 47 A21 -0.00277 0.01000 0.00166 0.31835 48 A22 0.00441 -0.01449 0.00120 0.32725 49 A23 0.00170 -0.00190 -0.00082 0.32747 50 A24 0.00683 0.01047 -0.00192 0.33070 51 A25 -0.04346 0.04429 0.00022 0.33182 52 A26 0.06021 -0.03391 -0.00029 0.33575 53 A27 -0.01864 0.00982 0.00070 0.33849 54 A28 0.08043 -0.10222 0.00098 0.34106 55 A29 -0.00061 0.00438 0.00014 0.34256 56 A30 0.03910 -0.03305 -0.00393 0.34844 57 A31 -0.01593 0.03434 0.00187 0.41180 58 A32 0.04156 -0.03065 0.00578 0.42805 59 A33 0.15165 -0.12304 -0.03441 0.46429 60 A34 -0.01542 0.01323 0.01517 0.54285 61 A35 -0.05350 0.04324 0.01613 0.59128 62 A36 -0.02896 0.00958 -0.00008 0.97216 63 A37 0.03423 -0.05234 0.02331 1.01304 64 A38 0.01927 -0.03463 0.000001000.00000 65 A39 0.11884 -0.06714 0.000001000.00000 66 A40 -0.00689 0.01665 0.000001000.00000 67 A41 0.01711 -0.04029 0.000001000.00000 68 A42 -0.06969 0.04949 0.000001000.00000 69 A43 0.02922 -0.00627 0.000001000.00000 70 A44 -0.02950 0.02580 0.000001000.00000 71 A45 0.10884 -0.06890 0.000001000.00000 72 A46 0.00627 -0.00847 0.000001000.00000 73 A47 0.00080 0.00373 0.000001000.00000 74 A48 -0.00673 0.00569 0.000001000.00000 75 A49 0.00876 -0.00953 0.000001000.00000 76 A50 -0.00134 0.00590 0.000001000.00000 77 A51 -0.00729 0.00332 0.000001000.00000 78 A52 -0.09940 0.06256 0.000001000.00000 79 A53 0.01517 -0.02470 0.000001000.00000 80 D1 -0.01423 0.01755 0.000001000.00000 81 D2 0.01670 0.01529 0.000001000.00000 82 D3 -0.05705 0.01950 0.000001000.00000 83 D4 -0.02611 0.01725 0.000001000.00000 84 D5 0.14983 -0.14131 0.000001000.00000 85 D6 0.02818 -0.00979 0.000001000.00000 86 D7 -0.05380 0.04947 0.000001000.00000 87 D8 0.19768 -0.15044 0.000001000.00000 88 D9 0.07604 -0.01891 0.000001000.00000 89 D10 -0.00594 0.04035 0.000001000.00000 90 D11 -0.15060 0.11634 0.000001000.00000 91 D12 -0.03970 0.03359 0.000001000.00000 92 D13 0.03542 -0.03412 0.000001000.00000 93 D14 -0.18573 0.12367 0.000001000.00000 94 D15 -0.07483 0.04092 0.000001000.00000 95 D16 0.00028 -0.02679 0.000001000.00000 96 D17 0.17020 -0.11414 0.000001000.00000 97 D18 0.15336 -0.07180 0.000001000.00000 98 D19 0.16363 -0.08485 0.000001000.00000 99 D20 0.09099 -0.06340 0.000001000.00000 100 D21 0.07414 -0.02106 0.000001000.00000 101 D22 0.08441 -0.03411 0.000001000.00000 102 D23 -0.00820 0.02943 0.000001000.00000 103 D24 -0.02504 0.07177 0.000001000.00000 104 D25 -0.01477 0.05872 0.000001000.00000 105 D26 -0.00770 -0.02310 0.000001000.00000 106 D27 -0.01677 -0.01392 0.000001000.00000 107 D28 -0.01934 -0.01696 0.000001000.00000 108 D29 -0.02628 -0.00673 0.000001000.00000 109 D30 -0.03534 0.00245 0.000001000.00000 110 D31 -0.03791 -0.00059 0.000001000.00000 111 D32 0.00352 -0.03196 0.000001000.00000 112 D33 -0.00554 -0.02278 0.000001000.00000 113 D34 -0.00811 -0.02582 0.000001000.00000 114 D35 -0.03915 -0.00336 0.000001000.00000 115 D36 -0.04030 0.02047 0.000001000.00000 116 D37 -0.05227 0.01706 0.000001000.00000 117 D38 -0.02393 -0.05447 0.000001000.00000 118 D39 -0.02509 -0.03064 0.000001000.00000 119 D40 -0.03705 -0.03405 0.000001000.00000 120 D41 -0.03117 -0.03818 0.000001000.00000 121 D42 -0.03232 -0.01435 0.000001000.00000 122 D43 -0.04429 -0.01776 0.000001000.00000 123 D44 0.04014 -0.06206 0.000001000.00000 124 D45 0.01073 -0.01298 0.000001000.00000 125 D46 0.02270 -0.03633 0.000001000.00000 126 D47 -0.11537 0.12835 0.000001000.00000 127 D48 -0.00852 0.03980 0.000001000.00000 128 D49 0.07973 -0.05214 0.000001000.00000 129 D50 -0.11153 0.09855 0.000001000.00000 130 D51 -0.00468 0.01000 0.000001000.00000 131 D52 0.08358 -0.08194 0.000001000.00000 132 D53 -0.10031 0.10218 0.000001000.00000 133 D54 0.00654 0.01363 0.000001000.00000 134 D55 0.09480 -0.07831 0.000001000.00000 135 D56 -0.00697 -0.02961 0.000001000.00000 136 D57 -0.01110 -0.01742 0.000001000.00000 137 D58 -0.00827 -0.03361 0.000001000.00000 138 D59 0.01459 -0.05519 0.000001000.00000 139 D60 0.01047 -0.04300 0.000001000.00000 140 D61 0.01330 -0.05919 0.000001000.00000 141 D62 -0.01373 -0.02744 0.000001000.00000 142 D63 -0.01786 -0.01525 0.000001000.00000 143 D64 -0.01503 -0.03144 0.000001000.00000 144 D65 0.00376 0.03176 0.000001000.00000 145 D66 0.03547 -0.02016 0.000001000.00000 146 D67 -0.14465 0.13731 0.000001000.00000 147 D68 -0.02992 0.04627 0.000001000.00000 148 D69 0.00180 -0.00565 0.000001000.00000 149 D70 -0.03369 0.01272 0.000001000.00000 150 D71 -0.17832 0.15182 0.000001000.00000 151 D72 0.16478 -0.08178 0.000001000.00000 152 D73 0.19650 -0.13370 0.000001000.00000 153 D74 0.16102 -0.11533 0.000001000.00000 154 D75 0.01638 0.02377 0.000001000.00000 155 D76 0.02504 -0.05887 0.000001000.00000 156 D77 0.03310 -0.07943 0.000001000.00000 157 D78 0.01964 -0.02966 0.000001000.00000 158 D79 0.02771 -0.05021 0.000001000.00000 159 D80 -0.17332 0.10324 0.000001000.00000 160 D81 -0.16526 0.08269 0.000001000.00000 161 D82 0.01921 -0.02514 0.000001000.00000 162 D83 0.00653 -0.06102 0.000001000.00000 163 D84 -0.02287 0.03943 0.000001000.00000 164 D85 -0.03555 0.00356 0.000001000.00000 165 D86 0.01235 -0.02353 0.000001000.00000 166 D87 -0.00033 -0.05940 0.000001000.00000 167 D88 0.16439 -0.11943 0.000001000.00000 168 D89 0.15171 -0.15531 0.000001000.00000 169 D90 0.00345 0.00811 0.000001000.00000 170 D91 0.02439 -0.03810 0.000001000.00000 171 D92 0.09385 -0.10236 0.000001000.00000 172 D93 0.03252 -0.05369 0.000001000.00000 173 D94 0.04260 -0.02547 0.000001000.00000 174 D95 -0.03127 0.05025 0.000001000.00000 175 D96 -0.03760 0.06623 0.000001000.00000 RFO step: Lambda0=1.158358035D-03 Lambda=-9.60921028D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.770 Iteration 1 RMS(Cart)= 0.04386797 RMS(Int)= 0.00166739 Iteration 2 RMS(Cart)= 0.00174123 RMS(Int)= 0.00049731 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00049731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61084 0.01428 0.00000 0.03773 0.03836 2.64920 R2 2.61123 0.01732 0.00000 0.02945 0.02980 2.64102 R3 2.07269 0.00329 0.00000 0.00748 0.00748 2.08016 R4 2.68955 -0.01741 0.00000 -0.05640 -0.05615 2.63339 R5 2.08034 -0.00152 0.00000 -0.00252 -0.00252 2.07782 R6 2.82284 0.00261 0.00000 -0.00287 -0.00183 2.82101 R7 3.96972 -0.00316 0.00000 0.11443 0.11455 4.08426 R8 2.09166 -0.00333 0.00000 -0.00861 -0.00861 2.08305 R9 2.84856 0.01263 0.00000 0.02536 0.02530 2.87386 R10 2.11700 0.00236 0.00000 0.00649 0.00748 2.12448 R11 2.13022 0.00170 0.00000 0.00165 0.00165 2.13186 R12 2.81892 -0.00155 0.00000 -0.00367 -0.00374 2.81517 R13 2.12872 0.00115 0.00000 0.00238 0.00238 2.13110 R14 2.12090 0.00147 0.00000 0.00243 0.00243 2.12333 R15 4.18737 -0.00663 0.00000 -0.04789 -0.04799 4.13939 R16 2.07467 0.00267 0.00000 0.00657 0.00657 2.08124 R17 2.64900 0.02005 0.00000 0.01764 0.01709 2.66609 R18 2.79509 0.00658 0.00000 0.01602 0.01614 2.81124 R19 2.06446 0.00028 0.00000 0.00048 0.00048 2.06494 R20 2.81681 0.00523 0.00000 -0.00020 -0.00031 2.81650 R21 5.62841 -0.00497 0.00000 -0.20452 -0.20571 5.42270 R22 2.06763 0.00019 0.00000 -0.00382 -0.00382 2.06381 R23 2.64831 0.01077 0.00000 0.01693 0.01686 2.66516 R24 2.29759 0.01273 0.00000 0.00823 0.00823 2.30582 R25 2.65495 0.01080 0.00000 0.01273 0.01277 2.66772 R26 2.29684 0.01466 0.00000 0.00924 0.00924 2.30608 A1 2.05980 -0.00293 0.00000 -0.00292 -0.00312 2.05668 A2 2.09657 0.00157 0.00000 0.00362 0.00350 2.10007 A3 2.10476 0.00150 0.00000 0.00476 0.00475 2.10951 A4 2.05969 0.00314 0.00000 0.00399 0.00376 2.06345 A5 2.09436 0.00126 0.00000 0.00819 0.00829 2.10265 A6 2.11757 -0.00440 0.00000 -0.01388 -0.01383 2.10374 A7 2.07135 0.00137 0.00000 0.02323 0.02224 2.09359 A8 1.62667 0.00182 0.00000 -0.00261 -0.00270 1.62397 A9 2.11285 -0.00298 0.00000 -0.01295 -0.01296 2.09989 A10 1.80348 -0.00175 0.00000 -0.05963 -0.05859 1.74490 A11 2.00587 0.00109 0.00000 0.00844 0.00842 2.01430 A12 1.69093 0.00078 0.00000 0.01883 0.01880 1.70973 A13 1.97021 0.00253 0.00000 0.01213 0.01051 1.98072 A14 1.97539 -0.00101 0.00000 -0.02811 -0.02648 1.94892 A15 1.83218 0.00003 0.00000 0.02858 0.02872 1.86090 A16 1.93203 -0.00140 0.00000 -0.00777 -0.00810 1.92394 A17 1.89927 0.00003 0.00000 0.00178 0.00156 1.90083 A18 1.84620 -0.00025 0.00000 -0.00455 -0.00468 1.84152 A19 1.99271 -0.00201 0.00000 -0.01199 -0.01234 1.98037 A20 1.89087 0.00024 0.00000 -0.00138 -0.00154 1.88933 A21 1.94116 0.00115 0.00000 -0.00282 -0.00256 1.93860 A22 1.86921 0.00067 0.00000 -0.00691 -0.00701 1.86220 A23 1.91309 0.00013 0.00000 0.01129 0.01147 1.92455 A24 1.84972 -0.00007 0.00000 0.01335 0.01332 1.86304 A25 2.08154 -0.00265 0.00000 -0.00897 -0.00971 2.07183 A26 1.58307 -0.00090 0.00000 0.02123 0.02139 1.60446 A27 2.12474 0.00198 0.00000 -0.00251 -0.00214 2.12260 A28 1.75319 0.00205 0.00000 0.01056 0.01091 1.76410 A29 2.02344 0.00062 0.00000 0.00596 0.00610 2.02954 A30 1.68583 -0.00091 0.00000 -0.01653 -0.01670 1.66913 A31 1.89625 -0.00142 0.00000 -0.00035 -0.00089 1.89535 A32 1.73617 -0.00055 0.00000 0.00231 0.00243 1.73860 A33 1.56077 0.00136 0.00000 -0.00967 -0.00938 1.55139 A34 1.86869 0.00155 0.00000 0.00070 0.00036 1.86905 A35 2.18554 -0.00062 0.00000 0.00864 0.00883 2.19437 A36 2.10569 -0.00077 0.00000 -0.00519 -0.00499 2.10070 A37 1.85432 0.00083 0.00000 -0.00063 -0.00062 1.85370 A38 1.72803 0.00149 0.00000 -0.00124 -0.00180 1.72623 A39 1.66457 -0.00202 0.00000 -0.06575 -0.06484 1.59973 A40 1.85495 -0.00028 0.00000 0.01058 0.00992 1.86487 A41 1.68558 0.00014 0.00000 -0.02106 -0.02142 1.66416 A42 2.17288 0.00076 0.00000 0.02298 0.02175 2.19463 A43 0.99301 0.00015 0.00000 -0.01275 -0.01115 0.98186 A44 2.09676 -0.00049 0.00000 0.00952 0.00838 2.10514 A45 2.32255 -0.00073 0.00000 -0.02482 -0.02518 2.29737 A46 1.90617 -0.00242 0.00000 -0.00279 -0.00420 1.90197 A47 2.35546 -0.00092 0.00000 -0.00253 -0.00188 2.35358 A48 2.02108 0.00331 0.00000 0.00488 0.00555 2.02663 A49 1.90632 -0.00425 0.00000 -0.00465 -0.00567 1.90065 A50 2.35983 0.00048 0.00000 -0.00397 -0.00348 2.35635 A51 2.01688 0.00375 0.00000 0.00877 0.00926 2.02615 A52 1.26098 -0.00001 0.00000 0.07792 0.07824 1.33922 A53 1.86509 0.00601 0.00000 0.01798 0.01619 1.88128 D1 0.02476 -0.00015 0.00000 0.01334 0.01373 0.03849 D2 3.00573 -0.00056 0.00000 0.00030 0.00044 3.00618 D3 -2.89410 -0.00098 0.00000 -0.01442 -0.01408 -2.90818 D4 0.08687 -0.00139 0.00000 -0.02745 -0.02736 0.05951 D5 0.61354 0.00040 0.00000 -0.00354 -0.00337 0.61016 D6 -1.17375 -0.00109 0.00000 -0.02676 -0.02676 -1.20052 D7 -2.88761 0.00035 0.00000 -0.02030 -0.02022 -2.90782 D8 -2.75188 0.00125 0.00000 0.02419 0.02442 -2.72746 D9 1.74402 -0.00024 0.00000 0.00097 0.00103 1.74505 D10 0.03016 0.00119 0.00000 0.00743 0.00758 0.03774 D11 -0.63340 -0.00047 0.00000 0.02797 0.02781 -0.60559 D12 1.23564 -0.00112 0.00000 -0.03760 -0.03745 1.19819 D13 2.98113 0.00044 0.00000 -0.01914 -0.01918 2.96195 D14 2.67106 -0.00061 0.00000 0.03903 0.03896 2.71002 D15 -1.74308 -0.00126 0.00000 -0.02655 -0.02630 -1.76939 D16 0.00240 0.00030 0.00000 -0.00809 -0.00803 -0.00563 D17 0.57053 0.00277 0.00000 -0.07500 -0.07550 0.49503 D18 2.78243 0.00214 0.00000 -0.09918 -0.09988 2.68255 D19 -1.49567 0.00137 0.00000 -0.10145 -0.10195 -1.59761 D20 -1.19658 0.00117 0.00000 -0.04395 -0.04357 -1.24015 D21 1.01532 0.00055 0.00000 -0.06814 -0.06795 0.94737 D22 3.02041 -0.00023 0.00000 -0.07040 -0.07002 2.95039 D23 -3.01588 0.00082 0.00000 -0.03669 -0.03663 -3.05251 D24 -0.80398 0.00019 0.00000 -0.06088 -0.06101 -0.86499 D25 1.20111 -0.00058 0.00000 -0.06314 -0.06308 1.13803 D26 -1.04943 -0.00215 0.00000 -0.02333 -0.02384 -1.07326 D27 -2.96910 -0.00262 0.00000 -0.03410 -0.03369 -3.00280 D28 1.19001 -0.00193 0.00000 -0.02761 -0.02755 1.16246 D29 1.05333 -0.00051 0.00000 -0.01198 -0.01241 1.04093 D30 -0.86634 -0.00098 0.00000 -0.02274 -0.02226 -0.88860 D31 -2.99041 -0.00029 0.00000 -0.01625 -0.01612 -3.00653 D32 3.10766 0.00045 0.00000 -0.01235 -0.01284 3.09482 D33 1.18798 -0.00003 0.00000 -0.02311 -0.02269 1.16529 D34 -0.93609 0.00067 0.00000 -0.01662 -0.01655 -0.95264 D35 0.03156 -0.00002 0.00000 0.08999 0.09014 0.12169 D36 -2.04937 0.00022 0.00000 0.10726 0.10763 -1.94174 D37 2.20759 -0.00048 0.00000 0.09351 0.09386 2.30145 D38 -2.20320 0.00045 0.00000 0.12469 0.12407 -2.07913 D39 1.99906 0.00070 0.00000 0.14196 0.14156 2.14062 D40 -0.02717 -0.00001 0.00000 0.12820 0.12779 0.10063 D41 2.05818 0.00152 0.00000 0.13350 0.13331 2.19149 D42 -0.02275 0.00176 0.00000 0.15077 0.15080 0.12805 D43 -2.04898 0.00106 0.00000 0.13702 0.13703 -1.91194 D44 -0.65891 -0.00065 0.00000 -0.00934 -0.00826 -0.66717 D45 1.57302 0.00080 0.00000 -0.02218 -0.02157 1.55145 D46 -2.65560 -0.00003 0.00000 -0.02671 -0.02651 -2.68211 D47 -0.62406 0.00205 0.00000 -0.04626 -0.04610 -0.67016 D48 1.06466 0.00153 0.00000 -0.01741 -0.01720 1.04746 D49 2.85675 0.00178 0.00000 -0.02896 -0.02869 2.82805 D50 1.46906 0.00159 0.00000 -0.06015 -0.06017 1.40889 D51 -3.12540 0.00107 0.00000 -0.03130 -0.03127 3.12651 D52 -1.33332 0.00132 0.00000 -0.04285 -0.04276 -1.37608 D53 -2.81496 0.00194 0.00000 -0.04250 -0.04249 -2.85745 D54 -1.12624 0.00142 0.00000 -0.01365 -0.01359 -1.13983 D55 0.66585 0.00167 0.00000 -0.02520 -0.02509 0.64076 D56 1.03826 -0.00260 0.00000 -0.03349 -0.03348 1.00478 D57 2.98846 -0.00157 0.00000 -0.03184 -0.03231 2.95614 D58 -1.18274 -0.00215 0.00000 -0.03875 -0.03895 -1.22169 D59 -1.05541 0.00006 0.00000 -0.03025 -0.02996 -1.08537 D60 0.89479 0.00109 0.00000 -0.02860 -0.02880 0.86600 D61 3.00678 0.00051 0.00000 -0.03550 -0.03543 2.97135 D62 -3.11435 -0.00080 0.00000 -0.03441 -0.03420 3.13463 D63 -1.16415 0.00022 0.00000 -0.03276 -0.03303 -1.19718 D64 0.94784 -0.00035 0.00000 -0.03966 -0.03967 0.90817 D65 0.02121 -0.00199 0.00000 0.01997 0.02064 0.04186 D66 1.84986 -0.00014 0.00000 0.02235 0.02218 1.87204 D67 -1.87381 -0.00040 0.00000 0.09539 0.09597 -1.77784 D68 -1.83896 -0.00146 0.00000 0.01718 0.01810 -1.82086 D69 -0.01031 0.00040 0.00000 0.01957 0.01963 0.00932 D70 -1.01175 0.00019 0.00000 0.03915 0.03813 -0.97362 D71 2.54921 0.00014 0.00000 0.09261 0.09342 2.64262 D72 1.81924 -0.00165 0.00000 0.01127 0.01193 1.83118 D73 -2.63529 0.00021 0.00000 0.01365 0.01347 -2.62182 D74 2.64645 0.00001 0.00000 0.03323 0.03197 2.67842 D75 -0.07578 -0.00005 0.00000 0.08669 0.08726 0.01148 D76 -2.08682 0.00286 0.00000 0.03953 0.04007 -2.04674 D77 1.03429 0.00144 0.00000 0.05013 0.05048 1.08476 D78 -0.11502 0.00157 0.00000 0.04030 0.04020 -0.07483 D79 3.00608 0.00015 0.00000 0.05090 0.05060 3.05668 D80 2.53839 0.00175 0.00000 0.05070 0.05077 2.58915 D81 -0.62370 0.00034 0.00000 0.06130 0.06117 -0.56252 D82 2.05207 -0.00088 0.00000 -0.07233 -0.07234 1.97973 D83 -1.05367 0.00018 0.00000 -0.05610 -0.05630 -1.10997 D84 0.13290 -0.00224 0.00000 -0.07409 -0.07374 0.05916 D85 -2.97284 -0.00118 0.00000 -0.05786 -0.05770 -3.03054 D86 1.65569 -0.00183 0.00000 -0.11133 -0.11101 1.54468 D87 -1.45006 -0.00078 0.00000 -0.09509 -0.09497 -1.54502 D88 -2.45727 -0.00249 0.00000 -0.14866 -0.14830 -2.60556 D89 0.72017 -0.00144 0.00000 -0.13243 -0.13226 0.58792 D90 -1.27565 0.00021 0.00000 -0.03446 -0.03379 -1.30945 D91 -3.11125 0.00064 0.00000 -0.06140 -0.06066 3.11127 D92 1.38863 0.00089 0.00000 -0.07631 -0.07579 1.31284 D93 -0.20341 0.00232 0.00000 0.09724 0.09743 -0.10597 D94 2.91001 0.00142 0.00000 0.08434 0.08464 2.99466 D95 0.19699 -0.00231 0.00000 -0.08507 -0.08524 0.11175 D96 -2.92860 -0.00118 0.00000 -0.09321 -0.09330 -3.02190 Item Value Threshold Converged? Maximum Force 0.020054 0.000450 NO RMS Force 0.003804 0.000300 NO Maximum Displacement 0.231277 0.001800 NO RMS Displacement 0.043877 0.001200 NO Predicted change in Energy=-5.975083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125376 -1.494422 1.314904 2 6 0 0.189546 -0.094012 1.321397 3 6 0 1.434755 0.509483 1.156535 4 6 0 2.656050 -0.134143 1.724581 5 6 0 2.551780 -1.647926 1.826360 6 6 0 1.324042 -2.202115 1.190106 7 6 0 1.586654 -1.537731 -0.880591 8 6 0 1.599254 -0.127123 -0.902321 9 6 0 3.007102 0.288400 -1.160529 10 6 0 2.984612 -1.990992 -1.111563 11 1 0 -0.844818 -2.005910 1.221045 12 1 0 -0.730948 0.506516 1.289194 13 1 0 1.508275 1.596133 0.986660 14 1 0 3.580784 0.154411 1.154063 15 1 0 2.794381 0.293196 2.759439 16 1 0 1.337393 -3.279198 0.960601 17 1 0 2.504621 -1.926078 2.918233 18 1 0 3.466982 -2.145187 1.404867 19 1 0 0.766646 0.513794 -1.200181 20 1 0 0.745397 -2.172836 -1.168619 21 8 0 3.794803 -0.863283 -1.366018 22 8 0 3.551478 -3.071642 -1.118538 23 8 0 3.598968 1.355171 -1.183990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401895 0.000000 3 C 2.398997 1.393532 0.000000 4 C 2.902155 2.499562 1.492813 0.000000 5 C 2.484468 2.872244 2.520084 1.520780 0.000000 6 C 1.397570 2.397585 2.714064 2.517224 1.489726 7 C 2.637690 2.980770 2.892065 3.146520 2.875968 8 C 2.992977 2.633115 2.161299 2.831516 3.265861 9 C 4.196495 3.774231 2.808903 2.936944 3.588618 10 C 3.782797 4.162959 3.714660 3.405812 2.989386 11 H 1.100775 2.176082 3.395264 4.001642 3.468636 12 H 2.176627 1.099536 2.169764 3.474444 3.963138 13 H 3.401718 2.169720 1.102302 2.203581 3.509688 14 H 3.832018 3.404440 2.175206 1.124227 2.181571 15 H 3.522193 3.000510 2.112975 1.128133 2.167359 16 H 2.186307 3.404870 3.794993 3.494838 2.210276 17 H 2.901344 3.356475 3.190635 2.158418 1.127732 18 H 3.405571 3.867282 3.352444 2.191831 1.123619 19 H 3.281739 2.657222 2.449591 3.541737 4.125492 20 H 2.648124 3.290997 3.616129 4.022123 3.536729 21 O 4.588068 4.562001 3.717201 3.373456 3.514548 22 O 4.488590 5.110984 4.741406 4.184976 3.420350 23 O 5.141060 4.472276 3.298039 3.401020 4.379201 6 7 8 9 10 6 C 0.000000 7 C 2.190469 0.000000 8 C 2.959659 1.410832 0.000000 9 C 3.815867 2.330406 1.490425 0.000000 10 C 2.846005 1.487642 2.331739 2.280029 0.000000 11 H 2.177936 3.247787 3.743262 5.076716 4.483951 12 H 3.401394 3.776002 3.260992 4.474565 5.080016 13 H 3.808151 3.648818 2.558542 2.926956 4.410167 14 H 3.263035 3.313565 2.869571 2.388388 3.176670 15 H 3.294128 4.249790 3.874723 3.925739 4.498707 16 H 1.101344 2.546532 3.670780 4.473799 2.943921 17 H 2.111016 3.927409 4.318861 4.668265 4.058801 18 H 2.154427 3.021250 3.589443 3.565822 2.566880 19 H 3.660645 2.232332 1.092122 2.252114 3.346817 20 H 2.428842 1.092718 2.232695 3.342612 2.247312 21 O 3.798802 2.359330 2.361648 1.410344 1.411695 22 O 3.323761 2.504003 3.539509 3.404113 1.220323 23 O 4.844162 3.536996 2.505073 1.220187 3.402865 11 12 13 14 15 11 H 0.000000 12 H 2.515928 0.000000 13 H 4.308909 2.508567 0.000000 14 H 4.925183 4.328195 2.530193 0.000000 15 H 4.571249 3.825581 2.548422 1.793021 0.000000 16 H 2.539909 4.326388 4.878394 4.106080 4.256833 17 H 3.755738 4.363507 4.138798 2.932381 2.243736 18 H 4.317963 4.966641 4.243689 2.316032 2.869315 19 H 3.848124 2.905137 2.550244 3.686596 4.454095 20 H 2.875264 3.924202 4.408212 4.341699 5.070433 21 O 5.433652 5.422999 4.100247 2.726226 4.399737 22 O 5.092824 6.077792 5.513135 3.946263 5.189802 23 O 6.068632 5.058164 3.023372 2.628431 4.162425 16 17 18 19 20 16 H 0.000000 17 H 2.650599 0.000000 18 H 2.453263 1.806772 0.000000 19 H 4.402445 5.092629 4.598724 0.000000 20 H 2.471453 4.456246 3.745747 2.686899 0.000000 21 O 4.157964 4.598794 3.070594 3.330702 3.324571 22 O 3.044351 4.324783 2.689430 4.540628 2.946939 23 O 5.584923 5.365858 4.355698 2.954695 4.537614 21 22 23 21 O 0.000000 22 O 2.235465 0.000000 23 O 2.234508 4.427552 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.333737 0.572768 -0.701966 2 6 0 2.256492 -0.825166 -0.630388 3 6 0 1.274329 -1.390321 0.180714 4 6 0 0.880882 -0.717328 1.453810 5 6 0 1.067951 0.791620 1.424644 6 6 0 1.448602 1.316392 0.083375 7 6 0 -0.268400 0.681674 -1.119619 8 6 0 -0.331675 -0.727662 -1.104916 9 6 0 -1.487524 -1.099214 -0.240433 10 6 0 -1.373659 1.177914 -0.256353 11 1 0 2.936860 1.056692 -1.485399 12 1 0 2.840619 -1.451919 -1.319558 13 1 0 1.069850 -2.472525 0.134968 14 1 0 -0.173173 -0.972794 1.749768 15 1 0 1.535277 -1.151264 2.263842 16 1 0 1.300614 2.395751 -0.078004 17 1 0 1.909406 1.056828 2.127066 18 1 0 0.151397 1.319753 1.803492 19 1 0 -0.003350 -1.389438 -1.909270 20 1 0 0.108086 1.294950 -1.941922 21 8 0 -2.140992 0.077045 0.182019 22 8 0 -1.733528 2.274654 0.139685 23 8 0 -1.935481 -2.147962 0.193522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2190483 0.8821385 0.6780152 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4299022033 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.010251 0.002913 -0.003490 Ang= 1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.487574432633E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9990 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 0.003517931 0.001191569 -0.002956484 2 6 -0.000500806 -0.004934423 0.000015878 3 6 0.002762291 0.000125929 0.001455322 4 6 -0.000911199 0.001328243 0.002022734 5 6 -0.001018788 -0.001380735 0.000309789 6 6 -0.003831379 0.004906882 -0.001000610 7 6 0.000521700 0.000607627 -0.001031291 8 6 0.001924180 -0.002949683 0.000160831 9 6 -0.000595244 -0.001510348 0.001316845 10 6 -0.000319968 0.001550078 -0.001623181 11 1 0.001025781 0.000565225 0.001286586 12 1 -0.000152699 -0.000516937 -0.000256461 13 1 0.000131280 0.000084951 -0.000925784 14 1 -0.001785220 0.000324843 -0.001160073 15 1 0.000104810 -0.000532719 -0.000259922 16 1 -0.001114193 -0.000065187 0.001517154 17 1 0.000993348 -0.001270454 -0.000491033 18 1 -0.000327369 0.001561377 -0.000880718 19 1 0.000017039 0.000618966 0.001080613 20 1 0.000105390 -0.000159117 0.000834719 21 8 -0.000298354 -0.000121756 0.004518863 22 8 -0.000050479 -0.000205406 -0.001044701 23 8 -0.000198052 0.000781076 -0.002889077 ------------------------------------------------------------------- Cartesian Forces: Max 0.004934423 RMS 0.001623844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004838059 RMS 0.000731964 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 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 --- -0.07609 0.00197 0.00609 0.00771 0.01441 Eigenvalues --- 0.01651 0.01792 0.01959 0.02266 0.02538 Eigenvalues --- 0.02897 0.03106 0.03532 0.03753 0.03984 Eigenvalues --- 0.04074 0.04342 0.05003 0.05297 0.05719 Eigenvalues --- 0.05953 0.06876 0.06993 0.07218 0.07390 Eigenvalues --- 0.08466 0.08605 0.08924 0.08981 0.10401 Eigenvalues --- 0.11002 0.11533 0.11685 0.14064 0.15645 Eigenvalues --- 0.16070 0.18606 0.21482 0.24984 0.25089 Eigenvalues --- 0.26795 0.29876 0.30289 0.31330 0.31385 Eigenvalues --- 0.31522 0.31986 0.32727 0.32752 0.33107 Eigenvalues --- 0.33193 0.33576 0.33845 0.34109 0.34256 Eigenvalues --- 0.34790 0.41333 0.42844 0.47080 0.54356 Eigenvalues --- 0.59391 0.97216 1.013901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D89 D71 R17 1 0.48343 0.47434 -0.16367 0.15875 -0.14798 D8 D67 D5 D73 D88 1 -0.14585 0.14448 -0.13906 -0.13274 -0.12708 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03617 0.10584 0.00001 -0.07609 2 R2 0.05471 -0.10725 0.00060 0.00197 3 R3 -0.00317 0.00409 0.00252 0.00609 4 R4 0.05492 -0.10103 -0.00384 0.00771 5 R5 -0.00283 0.00185 -0.00159 0.01441 6 R6 0.03361 -0.02283 0.00051 0.01651 7 R7 -0.34954 0.48343 -0.00085 0.01792 8 R8 0.00726 -0.00217 -0.00045 0.01959 9 R9 0.00540 -0.00402 0.00016 0.02266 10 R10 0.01230 -0.00242 -0.00017 0.02538 11 R11 -0.00315 0.00100 0.00121 0.02897 12 R12 0.02519 -0.02299 -0.00096 0.03106 13 R13 -0.00347 0.00457 0.00001 0.03532 14 R14 -0.00125 -0.00603 -0.00052 0.03753 15 R15 -0.34103 0.47434 -0.00050 0.03984 16 R16 0.00754 -0.00368 -0.00062 0.04074 17 R17 0.07258 -0.14798 0.00031 0.04342 18 R18 0.00498 -0.01692 -0.00009 0.05003 19 R19 0.01428 -0.00876 0.00065 0.05297 20 R20 0.00174 -0.02681 -0.00026 0.05719 21 R21 0.19096 0.11502 0.00023 0.05953 22 R22 0.01444 -0.01257 -0.00004 0.06876 23 R23 -0.00229 -0.02480 -0.00045 0.06993 24 R24 0.00121 -0.01747 0.00040 0.07218 25 R25 -0.00137 -0.02622 0.00005 0.07390 26 R26 0.00114 -0.01731 0.00018 0.08466 27 A1 -0.01755 0.01128 -0.00031 0.08605 28 A2 0.02856 -0.03283 0.00003 0.08924 29 A3 -0.00565 0.02102 -0.00022 0.08981 30 A4 -0.01942 0.01557 0.00024 0.10401 31 A5 0.02809 -0.03455 -0.00005 0.11002 32 A6 -0.00437 0.01829 -0.00004 0.11533 33 A7 -0.04178 0.03263 0.00030 0.11685 34 A8 0.02834 -0.01911 0.00047 0.14064 35 A9 -0.01884 0.01695 -0.00013 0.15645 36 A10 0.09781 -0.06983 0.00043 0.16070 37 A11 -0.00640 0.00707 0.00117 0.18606 38 A12 0.03747 -0.04958 -0.00003 0.21482 39 A13 -0.02254 0.01668 -0.00003 0.24984 40 A14 0.00581 0.02574 -0.00006 0.25089 41 A15 0.00559 -0.02550 0.00066 0.26795 42 A16 0.00381 0.00388 0.00042 0.29876 43 A17 0.00795 -0.01710 0.00214 0.30289 44 A18 0.00135 -0.00796 0.00036 0.31330 45 A19 -0.01308 0.01945 -0.00041 0.31385 46 A20 0.00731 -0.02425 0.00042 0.31522 47 A21 -0.00105 0.00837 0.00030 0.31986 48 A22 0.00514 -0.01563 0.00031 0.32727 49 A23 -0.00070 -0.00083 0.00003 0.32752 50 A24 0.00391 0.01084 -0.00113 0.33107 51 A25 -0.03986 0.04471 -0.00019 0.33193 52 A26 0.04936 -0.03252 0.00021 0.33576 53 A27 -0.01819 0.01006 -0.00102 0.33845 54 A28 0.08098 -0.10125 -0.00022 0.34109 55 A29 -0.00157 0.00543 -0.00037 0.34256 56 A30 0.03300 -0.03245 -0.00039 0.34790 57 A31 -0.01900 0.03358 0.00038 0.41333 58 A32 0.03338 -0.03061 0.00123 0.42844 59 A33 0.15114 -0.12117 0.00455 0.47080 60 A34 -0.01591 0.01427 -0.00051 0.54356 61 A35 -0.04917 0.04185 -0.00554 0.59391 62 A36 -0.02529 0.00803 0.00036 0.97216 63 A37 0.03494 -0.05194 0.00021 1.01390 64 A38 0.00783 -0.03575 0.000001000.00000 65 A39 0.12524 -0.06729 0.000001000.00000 66 A40 -0.00701 0.01696 0.000001000.00000 67 A41 0.02022 -0.03921 0.000001000.00000 68 A42 -0.06351 0.04295 0.000001000.00000 69 A43 0.01991 -0.00299 0.000001000.00000 70 A44 -0.02088 0.02099 0.000001000.00000 71 A45 0.10975 -0.07308 0.000001000.00000 72 A46 0.00531 -0.00624 0.000001000.00000 73 A47 0.00318 0.00319 0.000001000.00000 74 A48 -0.00797 0.00447 0.000001000.00000 75 A49 0.00914 -0.00840 0.000001000.00000 76 A50 0.00083 0.00540 0.000001000.00000 77 A51 -0.00992 0.00285 0.000001000.00000 78 A52 -0.11800 0.06887 0.000001000.00000 79 A53 0.01007 -0.02263 0.000001000.00000 80 D1 -0.01788 0.01821 0.000001000.00000 81 D2 0.00929 0.01576 0.000001000.00000 82 D3 -0.04762 0.01869 0.000001000.00000 83 D4 -0.02045 0.01624 0.000001000.00000 84 D5 0.14322 -0.13906 0.000001000.00000 85 D6 0.02838 -0.01131 0.000001000.00000 86 D7 -0.03931 0.04616 0.000001000.00000 87 D8 0.17713 -0.14585 0.000001000.00000 88 D9 0.06228 -0.01810 0.000001000.00000 89 D10 -0.00541 0.03937 0.000001000.00000 90 D11 -0.14991 0.11836 0.000001000.00000 91 D12 -0.02633 0.03135 0.000001000.00000 92 D13 0.03154 -0.03541 0.000001000.00000 93 D14 -0.18045 0.12628 0.000001000.00000 94 D15 -0.05687 0.03927 0.000001000.00000 95 D16 0.00100 -0.02749 0.000001000.00000 96 D17 0.17937 -0.12074 0.000001000.00000 97 D18 0.17132 -0.08129 0.000001000.00000 98 D19 0.17912 -0.09226 0.000001000.00000 99 D20 0.09720 -0.06418 0.000001000.00000 100 D21 0.08916 -0.02473 0.000001000.00000 101 D22 0.09696 -0.03570 0.000001000.00000 102 D23 0.00405 0.02774 0.000001000.00000 103 D24 -0.00400 0.06720 0.000001000.00000 104 D25 0.00380 0.05623 0.000001000.00000 105 D26 -0.00513 -0.02618 0.000001000.00000 106 D27 -0.01012 -0.01690 0.000001000.00000 107 D28 -0.01502 -0.02016 0.000001000.00000 108 D29 -0.02492 -0.00890 0.000001000.00000 109 D30 -0.02991 0.00038 0.000001000.00000 110 D31 -0.03481 -0.00288 0.000001000.00000 111 D32 0.00305 -0.03246 0.000001000.00000 112 D33 -0.00194 -0.02318 0.000001000.00000 113 D34 -0.00684 -0.02644 0.000001000.00000 114 D35 -0.05441 0.00270 0.000001000.00000 115 D36 -0.05777 0.02663 0.000001000.00000 116 D37 -0.06629 0.02330 0.000001000.00000 117 D38 -0.04782 -0.04772 0.000001000.00000 118 D39 -0.05118 -0.02379 0.000001000.00000 119 D40 -0.05971 -0.02712 0.000001000.00000 120 D41 -0.05608 -0.03057 0.000001000.00000 121 D42 -0.05945 -0.00664 0.000001000.00000 122 D43 -0.06797 -0.00997 0.000001000.00000 123 D44 0.03628 -0.05940 0.000001000.00000 124 D45 0.01395 -0.01475 0.000001000.00000 125 D46 0.02600 -0.03740 0.000001000.00000 126 D47 -0.10033 0.12208 0.000001000.00000 127 D48 -0.00634 0.03740 0.000001000.00000 128 D49 0.07560 -0.05382 0.000001000.00000 129 D50 -0.09554 0.09308 0.000001000.00000 130 D51 -0.00154 0.00840 0.000001000.00000 131 D52 0.08040 -0.08282 0.000001000.00000 132 D53 -0.08843 0.09682 0.000001000.00000 133 D54 0.00556 0.01214 0.000001000.00000 134 D55 0.08751 -0.07908 0.000001000.00000 135 D56 0.00154 -0.03307 0.000001000.00000 136 D57 -0.00765 -0.01987 0.000001000.00000 137 D58 -0.00276 -0.03654 0.000001000.00000 138 D59 0.01832 -0.05591 0.000001000.00000 139 D60 0.00913 -0.04271 0.000001000.00000 140 D61 0.01401 -0.05938 0.000001000.00000 141 D62 -0.00670 -0.03067 0.000001000.00000 142 D63 -0.01589 -0.01747 0.000001000.00000 143 D64 -0.01100 -0.03415 0.000001000.00000 144 D65 0.00200 0.03377 0.000001000.00000 145 D66 0.02168 -0.01981 0.000001000.00000 146 D67 -0.16159 0.14448 0.000001000.00000 147 D68 -0.02086 0.04804 0.000001000.00000 148 D69 -0.00118 -0.00554 0.000001000.00000 149 D70 -0.02878 0.01093 0.000001000.00000 150 D71 -0.18445 0.15875 0.000001000.00000 151 D72 0.16297 -0.07916 0.000001000.00000 152 D73 0.18265 -0.13274 0.000001000.00000 153 D74 0.15505 -0.11627 0.000001000.00000 154 D75 -0.00063 0.03155 0.000001000.00000 155 D76 0.02107 -0.05418 0.000001000.00000 156 D77 0.02657 -0.07459 0.000001000.00000 157 D78 0.00886 -0.02543 0.000001000.00000 158 D79 0.01436 -0.04584 0.000001000.00000 159 D80 -0.17170 0.10529 0.000001000.00000 160 D81 -0.16619 0.08489 0.000001000.00000 161 D82 0.03180 -0.03019 0.000001000.00000 162 D83 0.01869 -0.06677 0.000001000.00000 163 D84 -0.00700 0.03482 0.000001000.00000 164 D85 -0.02011 -0.00176 0.000001000.00000 165 D86 0.03046 -0.02729 0.000001000.00000 166 D87 0.01735 -0.06388 0.000001000.00000 167 D88 0.18019 -0.12708 0.000001000.00000 168 D89 0.16708 -0.16367 0.000001000.00000 169 D90 0.00506 0.00819 0.000001000.00000 170 D91 0.02911 -0.03883 0.000001000.00000 171 D92 0.09636 -0.10146 0.000001000.00000 172 D93 0.01161 -0.04885 0.000001000.00000 173 D94 0.02225 -0.01993 0.000001000.00000 174 D95 -0.01189 0.04493 0.000001000.00000 175 D96 -0.01627 0.06096 0.000001000.00000 RFO step: Lambda0=5.003279319D-10 Lambda=-2.68108693D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03269820 RMS(Int)= 0.00117416 Iteration 2 RMS(Cart)= 0.00151524 RMS(Int)= 0.00034250 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00034250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64920 -0.00395 0.00000 -0.01490 -0.01463 2.63456 R2 2.64102 -0.00484 0.00000 -0.01288 -0.01276 2.62826 R3 2.08016 -0.00128 0.00000 -0.00512 -0.00512 2.07505 R4 2.63339 0.00086 0.00000 0.00323 0.00336 2.63675 R5 2.07782 -0.00015 0.00000 -0.00005 -0.00005 2.07777 R6 2.82101 -0.00198 0.00000 -0.00852 -0.00855 2.81245 R7 4.08426 -0.00035 0.00000 0.03500 0.03469 4.11895 R8 2.08305 0.00024 0.00000 0.00069 0.00069 2.08374 R9 2.87386 -0.00019 0.00000 0.00454 0.00441 2.87826 R10 2.12448 -0.00037 0.00000 0.00003 -0.00001 2.12447 R11 2.13186 -0.00043 0.00000 -0.00450 -0.00450 2.12736 R12 2.81517 -0.00050 0.00000 0.00030 0.00010 2.81528 R13 2.13110 -0.00020 0.00000 -0.00260 -0.00260 2.12850 R14 2.12333 -0.00063 0.00000 -0.00195 -0.00195 2.12138 R15 4.13939 -0.00080 0.00000 -0.05243 -0.05248 4.08691 R16 2.08124 -0.00027 0.00000 0.00106 0.00106 2.08229 R17 2.66609 -0.00235 0.00000 -0.00599 -0.00618 2.65991 R18 2.81124 -0.00059 0.00000 0.00189 0.00181 2.81304 R19 2.06494 -0.00021 0.00000 -0.00019 -0.00019 2.06475 R20 2.81650 -0.00097 0.00000 -0.00740 -0.00734 2.80915 R21 5.42270 -0.00107 0.00000 -0.04104 -0.04073 5.38197 R22 2.06381 0.00006 0.00000 0.00009 0.00009 2.06390 R23 2.66516 -0.00101 0.00000 -0.00101 -0.00093 2.66424 R24 2.30582 0.00064 0.00000 0.00172 0.00172 2.30754 R25 2.66772 -0.00122 0.00000 -0.00514 -0.00515 2.66257 R26 2.30608 0.00016 0.00000 0.00088 0.00088 2.30696 A1 2.05668 0.00077 0.00000 0.00266 0.00251 2.05919 A2 2.10007 -0.00041 0.00000 0.00245 0.00237 2.10244 A3 2.10951 -0.00027 0.00000 -0.00059 -0.00066 2.10885 A4 2.06345 0.00021 0.00000 0.00200 0.00196 2.06541 A5 2.10265 -0.00068 0.00000 -0.00506 -0.00504 2.09761 A6 2.10374 0.00046 0.00000 0.00379 0.00380 2.10754 A7 2.09359 -0.00037 0.00000 0.00190 0.00156 2.09515 A8 1.62397 -0.00078 0.00000 -0.01394 -0.01387 1.61010 A9 2.09989 0.00054 0.00000 0.00424 0.00419 2.10408 A10 1.74490 0.00052 0.00000 -0.01314 -0.01320 1.73170 A11 2.01430 0.00001 0.00000 0.00614 0.00604 2.02033 A12 1.70973 -0.00016 0.00000 -0.00277 -0.00278 1.70695 A13 1.98072 -0.00069 0.00000 -0.00172 -0.00175 1.97896 A14 1.94892 -0.00048 0.00000 -0.02527 -0.02522 1.92369 A15 1.86090 0.00065 0.00000 0.01689 0.01680 1.87770 A16 1.92394 0.00048 0.00000 -0.00215 -0.00275 1.92119 A17 1.90083 0.00008 0.00000 0.00634 0.00629 1.90712 A18 1.84152 0.00003 0.00000 0.00827 0.00861 1.85014 A19 1.98037 -0.00018 0.00000 0.00003 -0.00018 1.98019 A20 1.88933 0.00041 0.00000 0.01582 0.01580 1.90513 A21 1.93860 -0.00047 0.00000 -0.01800 -0.01791 1.92069 A22 1.86220 -0.00003 0.00000 0.00602 0.00607 1.86827 A23 1.92455 0.00038 0.00000 0.00258 0.00243 1.92699 A24 1.86304 -0.00007 0.00000 -0.00539 -0.00533 1.85770 A25 2.07183 0.00041 0.00000 0.00766 0.00749 2.07932 A26 1.60446 0.00031 0.00000 0.01633 0.01647 1.62093 A27 2.12260 -0.00039 0.00000 -0.01739 -0.01761 2.10499 A28 1.76410 0.00006 0.00000 -0.00158 -0.00195 1.76216 A29 2.02954 -0.00016 0.00000 -0.00270 -0.00288 2.02666 A30 1.66913 -0.00001 0.00000 0.01811 0.01836 1.68749 A31 1.89535 -0.00044 0.00000 -0.01567 -0.01580 1.87955 A32 1.73860 0.00051 0.00000 0.00659 0.00694 1.74554 A33 1.55139 -0.00008 0.00000 0.01172 0.01168 1.56306 A34 1.86905 -0.00003 0.00000 -0.00089 -0.00163 1.86742 A35 2.19437 -0.00007 0.00000 0.00063 0.00097 2.19534 A36 2.10070 0.00013 0.00000 -0.00136 -0.00101 2.09970 A37 1.85370 0.00021 0.00000 0.01710 0.01694 1.87065 A38 1.72623 -0.00014 0.00000 0.00607 0.00616 1.73239 A39 1.59973 0.00002 0.00000 -0.03487 -0.03480 1.56493 A40 1.86487 0.00042 0.00000 0.00506 0.00447 1.86934 A41 1.66416 0.00072 0.00000 0.03499 0.03483 1.69899 A42 2.19463 -0.00041 0.00000 0.00429 0.00454 2.19918 A43 0.98186 0.00020 0.00000 0.00162 0.00196 0.98382 A44 2.10514 -0.00007 0.00000 -0.00163 -0.00147 2.10367 A45 2.29737 -0.00045 0.00000 -0.04690 -0.04698 2.25039 A46 1.90197 -0.00021 0.00000 0.00177 -0.00007 1.90190 A47 2.35358 0.00019 0.00000 0.00101 0.00154 2.35513 A48 2.02663 0.00003 0.00000 -0.00101 -0.00048 2.02615 A49 1.90065 -0.00004 0.00000 0.00297 0.00117 1.90182 A50 2.35635 0.00011 0.00000 -0.00300 -0.00210 2.35425 A51 2.02615 -0.00007 0.00000 0.00004 0.00094 2.02709 A52 1.33922 0.00026 0.00000 0.01635 0.01601 1.35523 A53 1.88128 0.00003 0.00000 0.00546 0.00299 1.88428 D1 0.03849 -0.00014 0.00000 -0.02605 -0.02597 0.01252 D2 3.00618 -0.00011 0.00000 -0.02092 -0.02088 2.98529 D3 -2.90818 -0.00065 0.00000 -0.05177 -0.05172 -2.95990 D4 0.05951 -0.00063 0.00000 -0.04663 -0.04663 0.01288 D5 0.61016 0.00006 0.00000 0.00314 0.00303 0.61319 D6 -1.20052 -0.00025 0.00000 -0.00567 -0.00563 -1.20614 D7 -2.90782 -0.00039 0.00000 -0.03521 -0.03501 -2.94283 D8 -2.72746 0.00055 0.00000 0.02937 0.02923 -2.69823 D9 1.74505 0.00024 0.00000 0.02056 0.02058 1.76562 D10 0.03774 0.00011 0.00000 -0.00898 -0.00880 0.02894 D11 -0.60559 -0.00002 0.00000 0.01487 0.01491 -0.59069 D12 1.19819 0.00004 0.00000 -0.00857 -0.00859 1.18960 D13 2.96195 -0.00053 0.00000 -0.01955 -0.01959 2.94235 D14 2.71002 0.00007 0.00000 0.01065 0.01070 2.72072 D15 -1.76939 0.00014 0.00000 -0.01280 -0.01279 -1.78218 D16 -0.00563 -0.00044 0.00000 -0.02378 -0.02380 -0.02943 D17 0.49503 -0.00030 0.00000 0.01830 0.01822 0.51325 D18 2.68255 -0.00060 0.00000 -0.00655 -0.00674 2.67581 D19 -1.59761 -0.00043 0.00000 0.00008 -0.00005 -1.59767 D20 -1.24015 0.00040 0.00000 0.04238 0.04229 -1.19786 D21 0.94737 0.00011 0.00000 0.01753 0.01733 0.96470 D22 2.95039 0.00027 0.00000 0.02416 0.02401 2.97441 D23 -3.05251 0.00031 0.00000 0.05072 0.05076 -3.00175 D24 -0.86499 0.00001 0.00000 0.02587 0.02580 -0.83919 D25 1.13803 0.00018 0.00000 0.03250 0.03249 1.17052 D26 -1.07326 0.00080 0.00000 0.01993 0.01984 -1.05342 D27 -3.00280 0.00034 0.00000 0.00751 0.00781 -2.99498 D28 1.16246 0.00042 0.00000 0.01539 0.01538 1.17784 D29 1.04093 0.00032 0.00000 0.01636 0.01626 1.05719 D30 -0.88860 -0.00014 0.00000 0.00394 0.00423 -0.88437 D31 -3.00653 -0.00005 0.00000 0.01182 0.01180 -2.99473 D32 3.09482 0.00042 0.00000 0.01874 0.01859 3.11341 D33 1.16529 -0.00004 0.00000 0.00632 0.00656 1.17185 D34 -0.95264 0.00005 0.00000 0.01420 0.01413 -0.93851 D35 0.12169 -0.00053 0.00000 -0.04112 -0.04096 0.08073 D36 -1.94174 -0.00065 0.00000 -0.05924 -0.05923 -2.00097 D37 2.30145 -0.00054 0.00000 -0.05202 -0.05194 2.24951 D38 -2.07913 0.00026 0.00000 -0.00428 -0.00407 -2.08320 D39 2.14062 0.00014 0.00000 -0.02240 -0.02234 2.11828 D40 0.10063 0.00025 0.00000 -0.01518 -0.01505 0.08558 D41 2.19149 -0.00009 0.00000 -0.01664 -0.01650 2.17498 D42 0.12805 -0.00021 0.00000 -0.03475 -0.03478 0.09328 D43 -1.91194 -0.00010 0.00000 -0.02753 -0.02748 -1.93943 D44 -0.66717 -0.00003 0.00000 -0.02142 -0.02160 -0.68877 D45 1.55145 -0.00093 0.00000 -0.04464 -0.04458 1.50687 D46 -2.68211 -0.00058 0.00000 -0.03362 -0.03370 -2.71581 D47 -0.67016 0.00016 0.00000 0.03218 0.03216 -0.63800 D48 1.04746 0.00067 0.00000 0.05256 0.05253 1.10000 D49 2.82805 0.00064 0.00000 0.07182 0.07181 2.89986 D50 1.40889 0.00054 0.00000 0.05576 0.05579 1.46468 D51 3.12651 0.00105 0.00000 0.07615 0.07616 -3.08051 D52 -1.37608 0.00102 0.00000 0.09540 0.09544 -1.28064 D53 -2.85745 0.00062 0.00000 0.05404 0.05410 -2.80336 D54 -1.13983 0.00114 0.00000 0.07442 0.07447 -1.06536 D55 0.64076 0.00111 0.00000 0.09368 0.09375 0.73451 D56 1.00478 -0.00003 0.00000 0.01446 0.01455 1.01933 D57 2.95614 0.00002 0.00000 0.01135 0.01068 2.96682 D58 -1.22169 0.00018 0.00000 0.01265 0.01251 -1.20917 D59 -1.08537 -0.00054 0.00000 0.00281 0.00303 -1.08234 D60 0.86600 -0.00049 0.00000 -0.00030 -0.00084 0.86516 D61 2.97135 -0.00033 0.00000 0.00100 0.00099 2.97235 D62 3.13463 -0.00038 0.00000 0.00098 0.00135 3.13599 D63 -1.19718 -0.00034 0.00000 -0.00213 -0.00252 -1.19970 D64 0.90817 -0.00017 0.00000 -0.00083 -0.00068 0.90749 D65 0.04186 0.00043 0.00000 -0.01810 -0.01804 0.02382 D66 1.87204 0.00051 0.00000 -0.00274 -0.00264 1.86940 D67 -1.77784 0.00042 0.00000 0.01200 0.01206 -1.76578 D68 -1.82086 0.00004 0.00000 -0.01858 -0.01857 -1.83944 D69 0.00932 0.00013 0.00000 -0.00322 -0.00318 0.00615 D70 -0.97362 -0.00026 0.00000 -0.01502 -0.01510 -0.98873 D71 2.64262 0.00004 0.00000 0.01153 0.01152 2.65415 D72 1.83118 -0.00006 0.00000 -0.01490 -0.01485 1.81633 D73 -2.62182 0.00002 0.00000 0.00046 0.00055 -2.62128 D74 2.67842 -0.00037 0.00000 -0.01134 -0.01138 2.66703 D75 0.01148 -0.00007 0.00000 0.01521 0.01524 0.02672 D76 -2.04674 0.00094 0.00000 0.08687 0.08711 -1.95963 D77 1.08476 0.00051 0.00000 0.08749 0.08766 1.17242 D78 -0.07483 0.00066 0.00000 0.07214 0.07214 -0.00269 D79 3.05668 0.00024 0.00000 0.07276 0.07269 3.12937 D80 2.58915 0.00069 0.00000 0.06939 0.06937 2.65853 D81 -0.56252 0.00027 0.00000 0.07000 0.06992 -0.49260 D82 1.97973 -0.00060 0.00000 -0.04471 -0.04483 1.93490 D83 -1.10997 -0.00090 0.00000 -0.09043 -0.09062 -1.20059 D84 0.05916 -0.00089 0.00000 -0.06691 -0.06686 -0.00769 D85 -3.03054 -0.00119 0.00000 -0.11263 -0.11264 3.14000 D86 1.54468 -0.00020 0.00000 -0.02592 -0.02565 1.51903 D87 -1.54502 -0.00050 0.00000 -0.07163 -0.07144 -1.61646 D88 -2.60556 -0.00067 0.00000 -0.08268 -0.08256 -2.68813 D89 0.58792 -0.00097 0.00000 -0.12839 -0.12835 0.45957 D90 -1.30945 0.00029 0.00000 0.02581 0.02598 -1.28346 D91 3.11127 0.00029 0.00000 0.04329 0.04381 -3.12810 D92 1.31284 0.00003 0.00000 0.02187 0.02193 1.33477 D93 -0.10597 0.00131 0.00000 0.11193 0.11196 0.00598 D94 2.99466 0.00155 0.00000 0.14807 0.14811 -3.14042 D95 0.11175 -0.00122 0.00000 -0.11387 -0.11389 -0.00215 D96 -3.02190 -0.00089 0.00000 -0.11434 -0.11431 -3.13621 Item Value Threshold Converged? Maximum Force 0.004838 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.193541 0.001800 NO RMS Displacement 0.032689 0.001200 NO Predicted change in Energy=-1.674564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126593 -1.485911 1.307466 2 6 0 0.179073 -0.092783 1.317370 3 6 0 1.422790 0.524180 1.178026 4 6 0 2.639499 -0.114250 1.749886 5 6 0 2.556301 -1.634141 1.803487 6 6 0 1.322640 -2.183077 1.174044 7 6 0 1.589718 -1.548706 -0.876200 8 6 0 1.617561 -0.141472 -0.888340 9 6 0 3.025032 0.265849 -1.139168 10 6 0 2.984192 -2.013530 -1.111371 11 1 0 -0.838235 -2.006184 1.242863 12 1 0 -0.748615 0.495703 1.272613 13 1 0 1.492821 1.608962 0.993052 14 1 0 3.551583 0.202231 1.173848 15 1 0 2.776134 0.287354 2.792654 16 1 0 1.321094 -3.266651 0.973905 17 1 0 2.553732 -1.966434 2.879707 18 1 0 3.470012 -2.086365 1.333563 19 1 0 0.791355 0.514604 -1.170803 20 1 0 0.743217 -2.173530 -1.170889 21 8 0 3.821632 -0.890712 -1.263600 22 8 0 3.527531 -3.104085 -1.187498 23 8 0 3.607475 1.333453 -1.248978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394152 0.000000 3 C 2.395276 1.395311 0.000000 4 C 2.896876 2.498245 1.488287 0.000000 5 C 2.484249 2.874597 2.516823 1.523111 0.000000 6 C 1.390817 2.386969 2.709112 2.519080 1.489782 7 C 2.629273 2.986868 2.923109 3.171125 2.849966 8 C 2.975243 2.633776 2.179655 2.829370 3.217954 9 C 4.177994 3.776596 2.829011 2.939345 3.533963 10 C 3.780876 4.178126 3.757564 3.451502 2.970424 11 H 1.098067 2.168311 3.393992 3.991381 3.460577 12 H 2.166563 1.099511 2.173651 3.475507 3.967434 13 H 3.397599 2.174178 1.102666 2.203889 3.507922 14 H 3.820764 3.388430 2.153005 1.124223 2.181581 15 H 3.517147 3.010928 2.120059 1.125753 2.172308 16 H 2.170054 3.390519 3.797685 3.503994 2.208853 17 H 2.931527 3.404478 3.221476 2.171276 1.126355 18 H 3.397011 3.847715 3.321183 2.179980 1.122588 19 H 3.253581 2.633403 2.432242 3.513050 4.071675 20 H 2.644861 3.292294 3.640997 4.045670 3.524929 21 O 4.540700 4.535012 3.703768 3.328878 3.400114 22 O 4.517712 5.153104 4.815595 4.284384 3.471313 23 O 5.157593 4.513782 3.364241 3.467853 4.385103 6 7 8 9 10 6 C 0.000000 7 C 2.162697 0.000000 8 C 2.916944 1.407562 0.000000 9 C 3.774432 2.328495 1.486539 0.000000 10 C 2.830657 1.488598 2.328524 2.279915 0.000000 11 H 2.169195 3.254945 3.748348 5.075533 4.489255 12 H 3.387577 3.776877 3.267185 4.484410 5.090528 13 H 3.800169 3.670744 2.572783 2.949235 4.446935 14 H 3.264642 3.334275 2.848015 2.373046 3.233226 15 H 3.291744 4.270736 3.882769 3.939752 4.536382 16 H 1.101903 2.538973 3.650013 4.455002 2.946961 17 H 2.114665 3.900084 4.290114 4.621317 4.014501 18 H 2.155460 2.950871 3.485834 3.441703 2.493798 19 H 3.613593 2.231909 1.092171 2.247708 3.347166 20 H 2.415477 1.092616 2.230151 3.340398 2.247467 21 O 3.722537 2.358914 2.357988 1.409854 1.408971 22 O 3.359566 2.504243 3.537592 3.407536 1.220788 23 O 4.843294 3.537958 2.503042 1.221096 3.407303 11 12 13 14 15 11 H 0.000000 12 H 2.503668 0.000000 13 H 4.308771 2.518240 0.000000 14 H 4.914506 4.311332 2.500017 0.000000 15 H 4.552563 3.844189 2.575288 1.796970 0.000000 16 H 2.514720 4.304443 4.878674 4.128946 4.249228 17 H 3.766468 4.421579 4.179529 2.934070 2.266407 18 H 4.309948 4.946474 4.204840 2.295611 2.871403 19 H 3.851716 2.888277 2.524271 3.635083 4.438466 20 H 2.890535 3.914213 4.421741 4.362219 5.089044 21 O 5.407494 5.407557 4.094412 2.684884 4.351334 22 O 5.115853 6.107049 5.577424 4.063036 5.282809 23 O 6.093175 5.102525 3.094247 2.674486 4.256788 16 17 18 19 20 16 H 0.000000 17 H 2.615730 0.000000 18 H 2.477959 1.801254 0.000000 19 H 4.379302 5.066375 4.495786 0.000000 20 H 2.475681 4.441641 3.703416 2.688565 0.000000 21 O 4.111472 4.464498 2.880708 3.341571 3.336294 22 O 3.092969 4.334131 2.719341 4.536722 2.935747 23 O 5.597294 5.389403 4.287606 2.933796 4.528687 21 22 23 21 O 0.000000 22 O 2.234124 0.000000 23 O 2.234499 4.438684 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.310801 0.646634 -0.687873 2 6 0 2.289578 -0.746755 -0.646947 3 6 0 1.343624 -1.371146 0.166809 4 6 0 0.930203 -0.738768 1.449064 5 6 0 1.018181 0.781671 1.429292 6 6 0 1.394792 1.336635 0.099018 7 6 0 -0.284851 0.697145 -1.103940 8 6 0 -0.305358 -0.710246 -1.096110 9 6 0 -1.445568 -1.126141 -0.237768 10 6 0 -1.409299 1.153481 -0.241792 11 1 0 2.917980 1.172366 -1.436666 12 1 0 2.891778 -1.329941 -1.358406 13 1 0 1.166162 -2.456637 0.088779 14 1 0 -0.111143 -1.061526 1.723478 15 1 0 1.602668 -1.139332 2.258174 16 1 0 1.243661 2.419847 -0.035142 17 1 0 1.806124 1.115854 2.161510 18 1 0 0.049402 1.227779 1.779519 19 1 0 0.054039 -1.362023 -1.895395 20 1 0 0.072731 1.326340 -1.922511 21 8 0 -2.085310 0.025573 0.264202 22 8 0 -1.840823 2.240740 0.107463 23 8 0 -1.917120 -2.197287 0.110602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197951 0.8811477 0.6759432 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5983460600 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 -0.007687 0.000806 -0.014096 Ang= -1.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.501695002276E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9989 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 -0.002974812 -0.000412417 0.000232889 2 6 0.000685896 0.004629345 0.000295288 3 6 -0.001923001 -0.000172321 -0.000372756 4 6 0.000365145 -0.001045239 0.000540028 5 6 0.000609487 0.000625043 -0.000304484 6 6 0.003499834 -0.002962974 0.000086616 7 6 -0.000220413 -0.002142282 -0.000897902 8 6 -0.000718846 0.002448173 -0.000106461 9 6 0.001203235 0.001172963 -0.000130422 10 6 0.000574373 -0.000688895 0.001350967 11 1 -0.001114485 -0.000436484 -0.000028046 12 1 0.000062848 0.000444159 -0.000117029 13 1 -0.000281532 -0.000337991 -0.000112220 14 1 0.000223346 -0.000054270 0.000344618 15 1 -0.000315940 -0.000241979 0.000308349 16 1 0.000221861 -0.000457563 0.000583846 17 1 0.000247904 0.000007366 -0.000020761 18 1 0.000294013 -0.000081840 -0.000952052 19 1 -0.000102444 0.000265751 -0.000014797 20 1 -0.000209038 -0.000335967 0.000108430 21 8 0.000873879 0.000135793 -0.000036110 22 8 -0.000432722 0.000648177 -0.000431993 23 8 -0.000568587 -0.001006547 -0.000325997 ------------------------------------------------------------------- Cartesian Forces: Max 0.004629345 RMS 0.001096655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004600898 RMS 0.000589367 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 25 26 27 28 29 30 33 34 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 --- -0.07221 0.00187 0.00330 0.00789 0.01447 Eigenvalues --- 0.01660 0.01787 0.01937 0.02250 0.02420 Eigenvalues --- 0.02844 0.03035 0.03580 0.03642 0.03947 Eigenvalues --- 0.04031 0.04388 0.04958 0.05206 0.05681 Eigenvalues --- 0.05945 0.06862 0.06974 0.07217 0.07336 Eigenvalues --- 0.08453 0.08594 0.08919 0.08989 0.10335 Eigenvalues --- 0.10953 0.11380 0.11606 0.13960 0.15717 Eigenvalues --- 0.16069 0.18538 0.21485 0.25000 0.25105 Eigenvalues --- 0.26786 0.29899 0.30298 0.31332 0.31386 Eigenvalues --- 0.31529 0.32067 0.32728 0.32755 0.33105 Eigenvalues --- 0.33253 0.33576 0.33845 0.34108 0.34260 Eigenvalues --- 0.34780 0.41382 0.42841 0.47187 0.54342 Eigenvalues --- 0.59811 0.97216 1.013581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D89 D8 1 0.48829 0.47790 0.16031 -0.15952 -0.15003 R17 D73 D5 D67 D74 1 -0.14579 -0.14239 -0.14146 0.13426 -0.13378 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03396 0.10555 0.00012 -0.07221 2 R2 0.05618 -0.10705 -0.00094 0.00187 3 R3 -0.00239 0.00411 0.00045 0.00330 4 R4 0.05320 -0.10155 -0.00048 0.00789 5 R5 -0.00277 0.00167 -0.00011 0.01447 6 R6 0.03264 -0.02331 0.00022 0.01660 7 R7 -0.34974 0.48829 -0.00018 0.01787 8 R8 0.00705 -0.00209 0.00010 0.01937 9 R9 0.00520 -0.00473 -0.00012 0.02250 10 R10 0.01223 -0.00212 0.00007 0.02420 11 R11 -0.00244 0.00014 0.00009 0.02844 12 R12 0.02668 -0.02420 -0.00001 0.03035 13 R13 -0.00303 0.00390 0.00034 0.03580 14 R14 -0.00096 -0.00538 0.00041 0.03642 15 R15 -0.32956 0.47790 -0.00017 0.03947 16 R16 0.00726 -0.00331 -0.00023 0.04031 17 R17 0.07254 -0.14579 -0.00026 0.04388 18 R18 0.00440 -0.01547 0.00010 0.04958 19 R19 0.01412 -0.00858 -0.00041 0.05206 20 R20 0.00273 -0.02430 0.00051 0.05681 21 R21 0.20183 0.06541 -0.00040 0.05945 22 R22 0.01423 -0.01180 0.00015 0.06862 23 R23 -0.00238 -0.02367 -0.00048 0.06974 24 R24 0.00100 -0.01666 0.00000 0.07217 25 R25 -0.00076 -0.02544 0.00027 0.07336 26 R26 0.00105 -0.01644 0.00031 0.08453 27 A1 -0.01733 0.01000 -0.00026 0.08594 28 A2 0.02736 -0.03258 -0.00016 0.08919 29 A3 -0.00615 0.02177 0.00031 0.08989 30 A4 -0.01987 0.01623 -0.00025 0.10335 31 A5 0.02853 -0.03455 0.00025 0.10953 32 A6 -0.00470 0.01782 0.00035 0.11380 33 A7 -0.03980 0.03515 -0.00063 0.11606 34 A8 0.02867 -0.01437 -0.00042 0.13960 35 A9 -0.01754 0.01208 0.00036 0.15717 36 A10 0.09955 -0.08052 -0.00007 0.16069 37 A11 -0.00503 0.00526 -0.00096 0.18538 38 A12 0.03702 -0.04451 0.00066 0.21485 39 A13 -0.02444 0.01739 0.00006 0.25000 40 A14 0.00900 0.02008 -0.00018 0.25105 41 A15 0.00412 -0.02061 -0.00110 0.26786 42 A16 0.00668 0.00510 -0.00026 0.29899 43 A17 0.00717 -0.01688 -0.00214 0.30298 44 A18 -0.00106 -0.00787 -0.00046 0.31332 45 A19 -0.01151 0.01804 0.00052 0.31386 46 A20 0.00395 -0.02332 -0.00050 0.31529 47 A21 0.00172 0.00694 0.00041 0.32067 48 A22 0.00431 -0.01786 -0.00017 0.32728 49 A23 -0.00210 0.00130 -0.00018 0.32755 50 A24 0.00484 0.01356 0.00113 0.33105 51 A25 -0.04136 0.04661 0.00040 0.33253 52 A26 0.04555 -0.03302 -0.00005 0.33576 53 A27 -0.01803 0.01082 0.00141 0.33845 54 A28 0.08182 -0.10033 0.00017 0.34108 55 A29 -0.00370 0.00755 0.00027 0.34260 56 A30 0.02950 -0.02912 -0.00008 0.34780 57 A31 -0.01712 0.02888 -0.00042 0.41382 58 A32 0.03027 -0.03958 -0.00112 0.42841 59 A33 0.14975 -0.12262 -0.00446 0.47187 60 A34 -0.01538 0.01564 0.00013 0.54342 61 A35 -0.04795 0.04283 0.00474 0.59811 62 A36 -0.02649 0.01398 -0.00034 0.97216 63 A37 0.03284 -0.04824 -0.00104 1.01358 64 A38 0.00543 -0.02144 0.000001000.00000 65 A39 0.12894 -0.07679 0.000001000.00000 66 A40 -0.00805 0.01677 0.000001000.00000 67 A41 0.01465 -0.02169 0.000001000.00000 68 A42 -0.06183 0.04072 0.000001000.00000 69 A43 0.01842 -0.00161 0.000001000.00000 70 A44 -0.01853 0.01771 0.000001000.00000 71 A45 0.11567 -0.08764 0.000001000.00000 72 A46 0.00553 -0.00486 0.000001000.00000 73 A47 0.00294 0.00177 0.000001000.00000 74 A48 -0.00844 0.00326 0.000001000.00000 75 A49 0.00889 -0.00777 0.000001000.00000 76 A50 0.00136 0.00500 0.000001000.00000 77 A51 -0.01022 0.00264 0.000001000.00000 78 A52 -0.12113 0.08141 0.000001000.00000 79 A53 0.00904 -0.01953 0.000001000.00000 80 D1 -0.01479 0.01579 0.000001000.00000 81 D2 0.01082 0.01431 0.000001000.00000 82 D3 -0.03966 0.01883 0.000001000.00000 83 D4 -0.01405 0.01735 0.000001000.00000 84 D5 0.14195 -0.14146 0.000001000.00000 85 D6 0.02817 -0.01457 0.000001000.00000 86 D7 -0.03139 0.03801 0.000001000.00000 87 D8 0.17031 -0.15003 0.000001000.00000 88 D9 0.05653 -0.02314 0.000001000.00000 89 D10 -0.00303 0.02944 0.000001000.00000 90 D11 -0.15135 0.12557 0.000001000.00000 91 D12 -0.02452 0.02875 0.000001000.00000 92 D13 0.03364 -0.03029 0.000001000.00000 93 D14 -0.18044 0.13233 0.000001000.00000 94 D15 -0.05360 0.03551 0.000001000.00000 95 D16 0.00455 -0.02354 0.000001000.00000 96 D17 0.17599 -0.12821 0.000001000.00000 97 D18 0.17374 -0.09331 0.000001000.00000 98 D19 0.17948 -0.10360 0.000001000.00000 99 D20 0.09148 -0.07099 0.000001000.00000 100 D21 0.08923 -0.03610 0.000001000.00000 101 D22 0.09497 -0.04638 0.000001000.00000 102 D23 -0.00271 0.02154 0.000001000.00000 103 D24 -0.00496 0.05644 0.000001000.00000 104 D25 0.00078 0.04615 0.000001000.00000 105 D26 -0.00783 -0.00697 0.000001000.00000 106 D27 -0.01091 -0.00251 0.000001000.00000 107 D28 -0.01660 -0.00425 0.000001000.00000 108 D29 -0.02822 0.01441 0.000001000.00000 109 D30 -0.03129 0.01887 0.000001000.00000 110 D31 -0.03698 0.01713 0.000001000.00000 111 D32 -0.00004 -0.01086 0.000001000.00000 112 D33 -0.00312 -0.00640 0.000001000.00000 113 D34 -0.00881 -0.00815 0.000001000.00000 114 D35 -0.04810 0.00532 0.000001000.00000 115 D36 -0.04890 0.03248 0.000001000.00000 116 D37 -0.05802 0.02570 0.000001000.00000 117 D38 -0.04716 -0.03768 0.000001000.00000 118 D39 -0.04796 -0.01051 0.000001000.00000 119 D40 -0.05708 -0.01730 0.000001000.00000 120 D41 -0.05380 -0.02133 0.000001000.00000 121 D42 -0.05461 0.00583 0.000001000.00000 122 D43 -0.06372 -0.00096 0.000001000.00000 123 D44 0.04133 -0.06308 0.000001000.00000 124 D45 0.02119 -0.02271 0.000001000.00000 125 D46 0.03255 -0.04453 0.000001000.00000 126 D47 -0.10350 0.12308 0.000001000.00000 127 D48 -0.01279 0.03762 0.000001000.00000 128 D49 0.06507 -0.04875 0.000001000.00000 129 D50 -0.10266 0.09274 0.000001000.00000 130 D51 -0.01194 0.00729 0.000001000.00000 131 D52 0.06591 -0.07909 0.000001000.00000 132 D53 -0.09560 0.09952 0.000001000.00000 133 D54 -0.00488 0.01407 0.000001000.00000 134 D55 0.07297 -0.07230 0.000001000.00000 135 D56 0.00003 -0.01320 0.000001000.00000 136 D57 -0.00974 -0.00327 0.000001000.00000 137 D58 -0.00378 -0.01743 0.000001000.00000 138 D59 0.01712 -0.03571 0.000001000.00000 139 D60 0.00734 -0.02578 0.000001000.00000 140 D61 0.01330 -0.03994 0.000001000.00000 141 D62 -0.00680 -0.01153 0.000001000.00000 142 D63 -0.01658 -0.00160 0.000001000.00000 143 D64 -0.01062 -0.01576 0.000001000.00000 144 D65 0.00365 0.01273 0.000001000.00000 145 D66 0.01982 -0.02413 0.000001000.00000 146 D67 -0.16437 0.13426 0.000001000.00000 147 D68 -0.01687 0.03877 0.000001000.00000 148 D69 -0.00070 0.00191 0.000001000.00000 149 D70 -0.02451 0.01051 0.000001000.00000 150 D71 -0.18490 0.16031 0.000001000.00000 151 D72 0.16492 -0.10552 0.000001000.00000 152 D73 0.18109 -0.14239 0.000001000.00000 153 D74 0.15728 -0.13378 0.000001000.00000 154 D75 -0.00310 0.01601 0.000001000.00000 155 D76 0.00922 -0.05571 0.000001000.00000 156 D77 0.01464 -0.07357 0.000001000.00000 157 D78 -0.00215 -0.03516 0.000001000.00000 158 D79 0.00327 -0.05301 0.000001000.00000 159 D80 -0.17981 0.10979 0.000001000.00000 160 D81 -0.17439 0.09193 0.000001000.00000 161 D82 0.03876 -0.02404 0.000001000.00000 162 D83 0.03210 -0.05966 0.000001000.00000 163 D84 0.00330 0.03190 0.000001000.00000 164 D85 -0.00336 -0.00372 0.000001000.00000 165 D86 0.03327 -0.00710 0.000001000.00000 166 D87 0.02661 -0.04272 0.000001000.00000 167 D88 0.19031 -0.12390 0.000001000.00000 168 D89 0.18365 -0.15952 0.000001000.00000 169 D90 0.00049 0.01947 0.000001000.00000 170 D91 0.02074 -0.01498 0.000001000.00000 171 D92 0.08952 -0.08033 0.000001000.00000 172 D93 -0.00457 -0.05409 0.000001000.00000 173 D94 0.00071 -0.02601 0.000001000.00000 174 D95 0.00424 0.05510 0.000001000.00000 175 D96 -0.00008 0.06917 0.000001000.00000 RFO step: Lambda0=1.848774715D-07 Lambda=-6.02934585D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02865278 RMS(Int)= 0.00065704 Iteration 2 RMS(Cart)= 0.00076730 RMS(Int)= 0.00019983 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00019983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63456 0.00345 0.00000 0.00756 0.00754 2.64210 R2 2.62826 0.00460 0.00000 0.01180 0.01177 2.64004 R3 2.07505 0.00119 0.00000 0.00386 0.00386 2.07891 R4 2.63675 -0.00112 0.00000 -0.00602 -0.00601 2.63074 R5 2.07777 0.00019 0.00000 0.00015 0.00015 2.07792 R6 2.81245 0.00168 0.00000 0.00352 0.00348 2.81593 R7 4.11895 0.00050 0.00000 -0.00557 -0.00548 4.11347 R8 2.08374 -0.00033 0.00000 -0.00169 -0.00169 2.08205 R9 2.87826 -0.00009 0.00000 -0.00361 -0.00344 2.87482 R10 2.12447 0.00003 0.00000 -0.00073 -0.00053 2.12395 R11 2.12736 0.00016 0.00000 0.00047 0.00047 2.12783 R12 2.81528 0.00020 0.00000 -0.00077 -0.00059 2.81469 R13 2.12850 -0.00002 0.00000 -0.00125 -0.00125 2.12725 R14 2.12138 0.00067 0.00000 0.00351 0.00351 2.12490 R15 4.08691 0.00028 0.00000 0.00442 0.00438 4.09129 R16 2.08229 0.00034 0.00000 0.00121 0.00121 2.08350 R17 2.65991 0.00247 0.00000 0.00703 0.00705 2.66695 R18 2.81304 0.00037 0.00000 0.00084 0.00086 2.81390 R19 2.06475 0.00032 0.00000 0.00102 0.00102 2.06576 R20 2.80915 0.00102 0.00000 0.00369 0.00376 2.81291 R21 5.38197 -0.00022 0.00000 0.08102 0.08084 5.46281 R22 2.06390 0.00024 0.00000 0.00105 0.00105 2.06495 R23 2.66424 0.00038 0.00000 0.00004 -0.00008 2.66416 R24 2.30754 -0.00112 0.00000 -0.00164 -0.00164 2.30590 R25 2.66257 0.00057 0.00000 0.00068 0.00055 2.66312 R26 2.30696 -0.00074 0.00000 -0.00104 -0.00104 2.30591 A1 2.05919 -0.00079 0.00000 0.00148 0.00125 2.06044 A2 2.10244 0.00026 0.00000 -0.00184 -0.00171 2.10073 A3 2.10885 0.00052 0.00000 0.00054 0.00064 2.10949 A4 2.06541 -0.00012 0.00000 -0.00387 -0.00406 2.06135 A5 2.09761 0.00050 0.00000 0.00392 0.00403 2.10164 A6 2.10754 -0.00036 0.00000 0.00026 0.00035 2.10788 A7 2.09515 0.00039 0.00000 -0.00398 -0.00417 2.09098 A8 1.61010 0.00068 0.00000 0.00697 0.00713 1.61723 A9 2.10408 -0.00064 0.00000 -0.00230 -0.00228 2.10180 A10 1.73170 -0.00063 0.00000 0.00766 0.00738 1.73908 A11 2.02033 0.00021 0.00000 0.00299 0.00312 2.02345 A12 1.70695 0.00002 0.00000 -0.00624 -0.00614 1.70081 A13 1.97896 0.00067 0.00000 0.00453 0.00356 1.98253 A14 1.92369 -0.00002 0.00000 0.00098 0.00100 1.92470 A15 1.87770 -0.00013 0.00000 -0.00312 -0.00279 1.87491 A16 1.92119 -0.00048 0.00000 -0.00361 -0.00293 1.91826 A17 1.90712 -0.00015 0.00000 -0.00413 -0.00389 1.90323 A18 1.85014 0.00008 0.00000 0.00539 0.00512 1.85526 A19 1.98019 0.00024 0.00000 0.00150 0.00038 1.98057 A20 1.90513 -0.00031 0.00000 -0.00210 -0.00181 1.90333 A21 1.92069 0.00010 0.00000 -0.00129 -0.00093 1.91976 A22 1.86827 -0.00001 0.00000 0.00498 0.00531 1.87358 A23 1.92699 -0.00021 0.00000 -0.00257 -0.00222 1.92477 A24 1.85770 0.00018 0.00000 -0.00048 -0.00065 1.85705 A25 2.07932 -0.00024 0.00000 0.01020 0.00988 2.08920 A26 1.62093 -0.00009 0.00000 0.00468 0.00493 1.62586 A27 2.10499 0.00033 0.00000 -0.00167 -0.00174 2.10324 A28 1.76216 -0.00031 0.00000 -0.02525 -0.02541 1.73674 A29 2.02666 -0.00005 0.00000 -0.00724 -0.00683 2.01983 A30 1.68749 0.00028 0.00000 0.01718 0.01708 1.70457 A31 1.87955 0.00018 0.00000 -0.00185 -0.00211 1.87745 A32 1.74554 -0.00028 0.00000 -0.00214 -0.00215 1.74340 A33 1.56306 0.00000 0.00000 -0.00353 -0.00334 1.55973 A34 1.86742 -0.00026 0.00000 -0.00185 -0.00185 1.86556 A35 2.19534 0.00019 0.00000 0.00366 0.00379 2.19913 A36 2.09970 0.00012 0.00000 0.00226 0.00213 2.10183 A37 1.87065 -0.00010 0.00000 0.00150 0.00149 1.87214 A38 1.73239 0.00043 0.00000 0.00224 0.00221 1.73459 A39 1.56493 -0.00019 0.00000 -0.00223 -0.00222 1.56271 A40 1.86934 -0.00050 0.00000 -0.00170 -0.00186 1.86748 A41 1.69899 -0.00049 0.00000 0.01644 0.01600 1.71499 A42 2.19918 0.00040 0.00000 0.00218 0.00237 2.20155 A43 0.98382 0.00009 0.00000 0.00513 0.00550 0.98932 A44 2.10367 0.00007 0.00000 -0.00108 -0.00108 2.10258 A45 2.25039 0.00016 0.00000 -0.02011 -0.01995 2.23044 A46 1.90190 0.00031 0.00000 0.00173 0.00183 1.90372 A47 2.35513 -0.00010 0.00000 -0.00058 -0.00064 2.35448 A48 2.02615 -0.00021 0.00000 -0.00111 -0.00118 2.02497 A49 1.90182 0.00040 0.00000 0.00294 0.00293 1.90475 A50 2.35425 -0.00022 0.00000 -0.00166 -0.00174 2.35250 A51 2.02709 -0.00017 0.00000 -0.00113 -0.00121 2.02588 A52 1.35523 0.00017 0.00000 -0.02903 -0.02919 1.32604 A53 1.88428 0.00005 0.00000 -0.00117 -0.00128 1.88299 D1 0.01252 -0.00010 0.00000 -0.01692 -0.01694 -0.00443 D2 2.98529 -0.00004 0.00000 -0.01487 -0.01478 2.97051 D3 -2.95990 -0.00014 0.00000 -0.01814 -0.01825 -2.97815 D4 0.01288 -0.00008 0.00000 -0.01610 -0.01609 -0.00321 D5 0.61319 -0.00028 0.00000 -0.01156 -0.01180 0.60139 D6 -1.20614 0.00018 0.00000 0.01303 0.01298 -1.19317 D7 -2.94283 -0.00015 0.00000 -0.00969 -0.00977 -2.95260 D8 -2.69823 -0.00027 0.00000 -0.01057 -0.01072 -2.70895 D9 1.76562 0.00019 0.00000 0.01402 0.01405 1.77968 D10 0.02894 -0.00014 0.00000 -0.00870 -0.00870 0.02024 D11 -0.59069 0.00023 0.00000 -0.00488 -0.00459 -0.59528 D12 1.18960 -0.00004 0.00000 0.00759 0.00757 1.19717 D13 2.94235 0.00030 0.00000 0.00417 0.00436 2.94671 D14 2.72072 0.00009 0.00000 -0.00730 -0.00713 2.71359 D15 -1.78218 -0.00018 0.00000 0.00516 0.00503 -1.77715 D16 -0.02943 0.00015 0.00000 0.00175 0.00182 -0.02760 D17 0.51325 0.00061 0.00000 0.06021 0.06019 0.57344 D18 2.67581 0.00046 0.00000 0.05955 0.05974 2.73555 D19 -1.59767 0.00047 0.00000 0.06472 0.06479 -1.53288 D20 -1.19786 0.00010 0.00000 0.04831 0.04835 -1.14951 D21 0.96470 -0.00005 0.00000 0.04765 0.04790 1.01259 D22 2.97441 -0.00004 0.00000 0.05282 0.05295 3.02736 D23 -3.00175 0.00036 0.00000 0.05052 0.05054 -2.95121 D24 -0.83919 0.00021 0.00000 0.04986 0.05009 -0.78910 D25 1.17052 0.00022 0.00000 0.05503 0.05514 1.22566 D26 -1.05342 -0.00075 0.00000 0.00602 0.00593 -1.04749 D27 -2.99498 -0.00035 0.00000 0.00654 0.00664 -2.98834 D28 1.17784 -0.00043 0.00000 0.00785 0.00796 1.18580 D29 1.05719 -0.00030 0.00000 0.00452 0.00433 1.06152 D30 -0.88437 0.00010 0.00000 0.00504 0.00504 -0.87933 D31 -2.99473 0.00003 0.00000 0.00635 0.00636 -2.98838 D32 3.11341 -0.00023 0.00000 0.00788 0.00776 3.12117 D33 1.17185 0.00017 0.00000 0.00840 0.00847 1.18032 D34 -0.93851 0.00009 0.00000 0.00971 0.00978 -0.92873 D35 0.08073 -0.00023 0.00000 -0.08180 -0.08184 -0.00111 D36 -2.00097 -0.00017 0.00000 -0.08761 -0.08755 -2.08853 D37 2.24951 -0.00026 0.00000 -0.08508 -0.08519 2.16431 D38 -2.08320 -0.00033 0.00000 -0.08363 -0.08351 -2.16671 D39 2.11828 -0.00027 0.00000 -0.08944 -0.08923 2.02906 D40 0.08558 -0.00036 0.00000 -0.08691 -0.08687 -0.00129 D41 2.17498 -0.00007 0.00000 -0.08570 -0.08580 2.08919 D42 0.09328 0.00000 0.00000 -0.09151 -0.09151 0.00177 D43 -1.93943 -0.00009 0.00000 -0.08898 -0.08915 -2.02858 D44 -0.68877 -0.00016 0.00000 -0.01789 -0.01752 -0.70629 D45 1.50687 0.00035 0.00000 -0.01396 -0.01433 1.49254 D46 -2.71581 -0.00004 0.00000 -0.01767 -0.01757 -2.73338 D47 -0.63800 0.00057 0.00000 0.06562 0.06568 -0.57232 D48 1.10000 0.00021 0.00000 0.05902 0.05895 1.15895 D49 2.89986 0.00035 0.00000 0.06277 0.06280 2.96267 D50 1.46468 0.00033 0.00000 0.06732 0.06730 1.53198 D51 -3.08051 -0.00003 0.00000 0.06072 0.06057 -3.01994 D52 -1.28064 0.00011 0.00000 0.06447 0.06442 -1.21621 D53 -2.80336 0.00042 0.00000 0.06820 0.06834 -2.73501 D54 -1.06536 0.00006 0.00000 0.06160 0.06161 -1.00375 D55 0.73451 0.00020 0.00000 0.06535 0.06547 0.79998 D56 1.01933 -0.00003 0.00000 0.00448 0.00457 1.02390 D57 2.96682 -0.00037 0.00000 0.00099 0.00100 2.96782 D58 -1.20917 -0.00027 0.00000 0.00238 0.00230 -1.20687 D59 -1.08234 0.00029 0.00000 -0.00291 -0.00252 -1.08486 D60 0.86516 -0.00005 0.00000 -0.00640 -0.00610 0.85906 D61 2.97235 0.00005 0.00000 -0.00501 -0.00479 2.96756 D62 3.13599 0.00033 0.00000 0.00580 0.00604 -3.14115 D63 -1.19970 -0.00001 0.00000 0.00231 0.00247 -1.19723 D64 0.90749 0.00009 0.00000 0.00370 0.00378 0.91126 D65 0.02382 -0.00041 0.00000 -0.01221 -0.01221 0.01161 D66 1.86940 -0.00018 0.00000 -0.00977 -0.00989 1.85951 D67 -1.76578 -0.00027 0.00000 -0.01152 -0.01162 -1.77740 D68 -1.83944 -0.00006 0.00000 -0.00824 -0.00814 -1.84757 D69 0.00615 0.00018 0.00000 -0.00581 -0.00581 0.00033 D70 -0.98873 0.00020 0.00000 -0.01591 -0.01606 -1.00479 D71 2.65415 0.00008 0.00000 -0.00755 -0.00754 2.64660 D72 1.81633 -0.00018 0.00000 -0.01659 -0.01650 1.79982 D73 -2.62128 0.00006 0.00000 -0.01416 -0.01418 -2.63546 D74 2.66703 0.00008 0.00000 -0.02426 -0.02443 2.64261 D75 0.02672 -0.00003 0.00000 -0.01590 -0.01591 0.01081 D76 -1.95963 -0.00019 0.00000 0.01915 0.01938 -1.94025 D77 1.17242 0.00017 0.00000 0.04047 0.04065 1.21307 D78 -0.00269 -0.00019 0.00000 0.01569 0.01565 0.01296 D79 3.12937 0.00018 0.00000 0.03701 0.03691 -3.11690 D80 2.65853 -0.00005 0.00000 0.02408 0.02413 2.68266 D81 -0.49260 0.00032 0.00000 0.04540 0.04540 -0.44720 D82 1.93490 -0.00020 0.00000 -0.00389 -0.00388 1.93102 D83 -1.20059 -0.00018 0.00000 -0.01253 -0.01248 -1.21307 D84 -0.00769 -0.00011 0.00000 -0.00589 -0.00582 -0.01351 D85 3.14000 -0.00009 0.00000 -0.01454 -0.01442 3.12558 D86 1.51903 -0.00035 0.00000 0.01750 0.01713 1.53616 D87 -1.61646 -0.00033 0.00000 0.00886 0.00853 -1.60793 D88 -2.68813 -0.00015 0.00000 -0.00539 -0.00540 -2.69353 D89 0.45957 -0.00013 0.00000 -0.01403 -0.01400 0.44557 D90 -1.28346 -0.00003 0.00000 0.03334 0.03328 -1.25018 D91 -3.12810 0.00026 0.00000 0.04642 0.04610 -3.08200 D92 1.33477 0.00019 0.00000 0.03483 0.03451 1.36928 D93 0.00598 -0.00001 0.00000 0.01575 0.01563 0.02161 D94 -3.14042 -0.00002 0.00000 0.02256 0.02241 -3.11801 D95 -0.00215 0.00012 0.00000 -0.01936 -0.01927 -0.02142 D96 -3.13621 -0.00017 0.00000 -0.03617 -0.03606 3.11091 Item Value Threshold Converged? Maximum Force 0.004601 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.174759 0.001800 NO RMS Displacement 0.028699 0.001200 NO Predicted change in Energy=-3.507291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120774 -1.479553 1.319688 2 6 0 0.170591 -0.082326 1.311423 3 6 0 1.413524 0.528808 1.171231 4 6 0 2.622677 -0.106595 1.766792 5 6 0 2.571525 -1.627015 1.771806 6 6 0 1.321211 -2.180649 1.181285 7 6 0 1.588597 -1.554543 -0.873900 8 6 0 1.625109 -0.143797 -0.888161 9 6 0 3.039585 0.252496 -1.128829 10 6 0 2.982018 -2.025709 -1.105553 11 1 0 -0.846374 -2.001791 1.273450 12 1 0 -0.755790 0.507418 1.255616 13 1 0 1.484399 1.610842 0.976096 14 1 0 3.548731 0.243432 1.234669 15 1 0 2.709354 0.261661 2.827334 16 1 0 1.316602 -3.268848 1.004084 17 1 0 2.631594 -1.993206 2.834574 18 1 0 3.471011 -2.043716 1.241085 19 1 0 0.806721 0.519123 -1.179417 20 1 0 0.738246 -2.178247 -1.161798 21 8 0 3.831377 -0.908911 -1.237341 22 8 0 3.513529 -3.119096 -1.210337 23 8 0 3.628125 1.314728 -1.248157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398139 0.000000 3 C 2.393064 1.392128 0.000000 4 C 2.888674 2.494128 1.490127 0.000000 5 C 2.496465 2.891799 2.519767 1.521288 0.000000 6 C 1.397047 2.396627 2.711047 2.517605 1.489467 7 C 2.640446 2.992290 2.924647 3.184200 2.823325 8 C 2.986949 2.637721 2.176755 2.836424 3.189210 9 C 4.185055 3.781278 2.830317 2.947436 3.487882 10 C 3.790355 4.186004 3.764236 3.473110 2.933710 11 H 1.100111 2.172557 3.394336 3.983650 3.474313 12 H 2.172677 1.099589 2.171061 3.471650 3.986638 13 H 3.395301 2.169183 1.101771 2.206913 3.506952 14 H 3.837551 3.394678 2.155127 1.123944 2.177617 15 H 3.464906 2.976849 2.119722 1.126000 2.168002 16 H 2.175129 3.400253 3.802568 3.505339 2.204506 17 H 2.977068 3.468138 3.257447 2.167843 1.125692 18 H 3.398315 3.839892 3.294846 2.179100 1.124446 19 H 3.272729 2.640206 2.427725 3.517011 4.053413 20 H 2.650890 3.291192 3.636918 4.052094 3.502971 21 O 4.542312 4.536606 3.703277 3.336088 3.340339 22 O 4.538713 5.172667 4.836226 4.328057 3.465091 23 O 5.167528 4.523025 3.372769 3.481523 4.346312 6 7 8 9 10 6 C 0.000000 7 C 2.165015 0.000000 8 C 2.919542 1.411290 0.000000 9 C 3.769566 2.331469 1.488527 0.000000 10 C 2.830532 1.489054 2.330248 2.279051 0.000000 11 H 2.176903 3.277228 3.772655 5.094451 4.507417 12 H 3.397817 3.779242 3.269334 4.489481 5.095396 13 H 3.800544 3.667834 2.563984 2.948629 4.449789 14 H 3.292547 3.394246 2.890792 2.417734 3.308596 15 H 3.255964 4.272450 3.891644 3.969932 4.557852 16 H 1.102542 2.557274 3.666294 4.462942 2.961346 17 H 2.117925 3.877248 4.276925 4.573642 3.955813 18 H 2.154987 2.873314 3.398637 3.327944 2.397112 19 H 3.623035 2.237132 1.092727 2.249296 3.348663 20 H 2.414517 1.093155 2.236155 3.347501 2.249654 21 O 3.710526 2.361989 2.361132 1.409814 1.409261 22 O 3.377395 2.503274 3.538690 3.405715 1.220237 23 O 4.841663 3.540122 2.503791 1.220228 3.405336 11 12 13 14 15 11 H 0.000000 12 H 2.510907 0.000000 13 H 4.309529 2.512792 0.000000 14 H 4.935532 4.312660 2.489606 0.000000 15 H 4.492324 3.812862 2.597669 1.800408 0.000000 16 H 2.521201 4.314888 4.882654 4.167935 4.210522 17 H 3.812275 4.496732 4.214162 2.898860 2.256219 18 H 4.317709 4.937038 4.168050 2.288477 2.900185 19 H 3.886423 2.893262 2.509448 3.663665 4.443012 20 H 2.910771 3.910094 4.414129 4.416607 5.074603 21 O 5.420314 5.409522 4.093502 2.742010 4.376158 22 O 5.140654 6.120426 5.591974 4.157630 5.327195 23 O 6.113832 5.112665 3.103312 2.705256 4.308448 16 17 18 19 20 16 H 0.000000 17 H 2.589819 0.000000 18 H 2.489698 1.801772 0.000000 19 H 4.401861 5.074848 4.418757 0.000000 20 H 2.492981 4.426059 3.641422 2.698297 0.000000 21 O 4.113074 4.381286 2.749589 3.345322 3.344305 22 O 3.122911 4.290308 2.677260 4.534799 2.930827 23 O 5.605792 5.348290 4.183319 2.932241 4.534285 21 22 23 21 O 0.000000 22 O 2.233086 0.000000 23 O 2.232935 4.435466 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.315033 0.685444 -0.667026 2 6 0 2.307987 -0.712606 -0.652918 3 6 0 1.369308 -1.355674 0.149183 4 6 0 0.960199 -0.745070 1.445435 5 6 0 0.962873 0.776134 1.429585 6 6 0 1.375682 1.355217 0.120859 7 6 0 -0.289663 0.703879 -1.099663 8 6 0 -0.291646 -0.707410 -1.099514 9 6 0 -1.426059 -1.140892 -0.238750 10 6 0 -1.423632 1.138158 -0.237805 11 1 0 2.931184 1.231092 -1.397005 12 1 0 2.915586 -1.279650 -1.372904 13 1 0 1.204256 -2.440876 0.054342 14 1 0 -0.053199 -1.122840 1.751317 15 1 0 1.682120 -1.105641 2.230733 16 1 0 1.223989 2.441528 0.008977 17 1 0 1.687244 1.150434 2.205709 18 1 0 -0.049468 1.165495 1.726138 19 1 0 0.072231 -1.352441 -1.902994 20 1 0 0.068079 1.345846 -1.908914 21 8 0 -2.074739 -0.000547 0.277393 22 8 0 -1.889774 2.217003 0.090497 23 8 0 -1.890800 -2.218459 0.095645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212998 0.8799911 0.6747755 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5423663030 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.003230 0.001846 -0.007665 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.503753990616E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 0.9989 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 0.002144020 -0.000419060 -0.000432590 2 6 -0.001369120 -0.002452306 0.000229369 3 6 0.001893977 0.000536514 -0.000140302 4 6 0.000058760 0.000611235 -0.000170038 5 6 -0.000178892 -0.000076467 -0.000006091 6 6 -0.002535715 0.001050733 0.000521510 7 6 -0.000057343 0.001647764 -0.000256523 8 6 0.000469808 -0.001301781 0.000070653 9 6 -0.000664226 -0.000597854 0.000353018 10 6 -0.000720322 0.000283152 -0.000746877 11 1 0.000660818 0.000138141 -0.000066173 12 1 -0.000045201 -0.000164887 -0.000003401 13 1 0.000246562 0.000360053 0.000029333 14 1 -0.000007525 0.000266292 -0.000072483 15 1 -0.000131207 0.000320019 0.000015114 16 1 -0.000281066 0.000247636 -0.000043411 17 1 0.000123568 -0.000331733 0.000212098 18 1 -0.000166351 -0.000073151 0.000448228 19 1 0.000212556 -0.000301434 0.000006783 20 1 0.000335823 0.000283395 -0.000143857 21 8 -0.000431516 0.000021637 -0.000047786 22 8 0.000298646 -0.000733471 0.000259413 23 8 0.000143946 0.000685570 -0.000015987 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535715 RMS 0.000711979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002950291 RMS 0.000372431 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 32 33 34 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 --- -0.06846 0.00041 0.00197 0.00781 0.01191 Eigenvalues --- 0.01476 0.01738 0.01830 0.01942 0.02296 Eigenvalues --- 0.02724 0.03015 0.03432 0.03640 0.03926 Eigenvalues --- 0.03962 0.04357 0.04912 0.05006 0.05650 Eigenvalues --- 0.05862 0.06858 0.06926 0.07168 0.07283 Eigenvalues --- 0.08263 0.08587 0.08922 0.09019 0.10310 Eigenvalues --- 0.10867 0.11307 0.11517 0.13905 0.15719 Eigenvalues --- 0.16052 0.18572 0.21560 0.24997 0.25126 Eigenvalues --- 0.26734 0.29897 0.30408 0.31341 0.31384 Eigenvalues --- 0.31546 0.32059 0.32728 0.32754 0.33165 Eigenvalues --- 0.33272 0.33574 0.33988 0.34107 0.34271 Eigenvalues --- 0.34823 0.41374 0.42803 0.47685 0.54458 Eigenvalues --- 0.60316 0.97213 1.013571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D89 D8 1 0.50174 0.46134 0.17474 -0.16950 -0.15015 D73 R17 D5 D67 D88 1 -0.14114 -0.14113 -0.14063 0.13510 -0.13325 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03516 0.10343 0.00029 -0.06846 2 R2 0.05581 -0.10598 -0.00009 0.00041 3 R3 -0.00302 0.00356 0.00000 0.00197 4 R4 0.05526 -0.09752 0.00031 0.00781 5 R5 -0.00287 0.00104 0.00003 0.01191 6 R6 0.03241 -0.02574 0.00012 0.01476 7 R7 -0.35399 0.50174 -0.00024 0.01738 8 R8 0.00747 -0.00206 0.00014 0.01830 9 R9 0.00553 -0.00233 -0.00001 0.01942 10 R10 0.01331 -0.00215 0.00011 0.02296 11 R11 -0.00260 0.00026 -0.00015 0.02724 12 R12 0.02823 -0.02411 0.00014 0.03015 13 R13 -0.00293 0.00463 -0.00013 0.03432 14 R14 -0.00150 -0.00568 -0.00020 0.03640 15 R15 -0.33596 0.46134 -0.00003 0.03926 16 R16 0.00727 -0.00293 0.00000 0.03962 17 R17 0.07222 -0.14113 0.00015 0.04357 18 R18 0.00449 -0.01425 -0.00003 0.04912 19 R19 0.01426 -0.00937 0.00009 0.05006 20 R20 0.00263 -0.02665 -0.00025 0.05650 21 R21 0.18021 0.08011 -0.00011 0.05862 22 R22 0.01437 -0.01264 -0.00030 0.06858 23 R23 -0.00219 -0.02150 0.00044 0.06926 24 R24 0.00119 -0.01559 -0.00010 0.07168 25 R25 -0.00074 -0.02385 -0.00016 0.07283 26 R26 0.00115 -0.01507 0.00001 0.08263 27 A1 -0.01746 0.00790 0.00018 0.08587 28 A2 0.02789 -0.02956 0.00019 0.08922 29 A3 -0.00635 0.02068 -0.00017 0.09019 30 A4 -0.01949 0.01842 0.00020 0.10310 31 A5 0.02857 -0.03484 0.00066 0.10867 32 A6 -0.00498 0.01592 0.00038 0.11307 33 A7 -0.04142 0.03629 -0.00043 0.11517 34 A8 0.02958 -0.01901 -0.00037 0.13905 35 A9 -0.01766 0.01447 -0.00021 0.15719 36 A10 0.09774 -0.08350 -0.00023 0.16052 37 A11 -0.00561 0.00560 0.00036 0.18572 38 A12 0.03991 -0.04344 -0.00057 0.21560 39 A13 -0.02726 0.01675 -0.00008 0.24997 40 A14 0.00983 0.01776 0.00045 0.25126 41 A15 0.00528 -0.02529 0.00098 0.26734 42 A16 0.00767 0.01212 0.00016 0.29897 43 A17 0.00824 -0.01753 0.00141 0.30408 44 A18 -0.00226 -0.00685 0.00047 0.31341 45 A19 -0.01091 0.01850 -0.00027 0.31384 46 A20 0.00374 -0.02114 0.00063 0.31546 47 A21 0.00190 0.00800 -0.00033 0.32059 48 A22 0.00388 -0.02001 0.00003 0.32728 49 A23 -0.00266 0.00326 0.00010 0.32754 50 A24 0.00524 0.00980 0.00082 0.33165 51 A25 -0.04220 0.04319 -0.00008 0.33272 52 A26 0.04541 -0.03767 0.00000 0.33574 53 A27 -0.01857 0.00872 -0.00148 0.33988 54 A28 0.08485 -0.08340 0.00006 0.34107 55 A29 -0.00292 0.01075 -0.00034 0.34271 56 A30 0.02936 -0.03664 0.00049 0.34823 57 A31 -0.01566 0.02316 0.00017 0.41374 58 A32 0.03177 -0.04932 0.00099 0.42803 59 A33 0.15019 -0.09734 0.00319 0.47685 60 A34 -0.01475 0.01526 -0.00009 0.54458 61 A35 -0.04922 0.04032 -0.00164 0.60316 62 A36 -0.02625 0.00917 -0.00001 0.97213 63 A37 0.03230 -0.04301 0.00087 1.01357 64 A38 0.00766 -0.02567 0.000001000.00000 65 A39 0.12998 -0.09891 0.000001000.00000 66 A40 -0.00818 0.01812 0.000001000.00000 67 A41 0.01202 -0.00150 0.000001000.00000 68 A42 -0.06268 0.04158 0.000001000.00000 69 A43 0.02063 -0.01294 0.000001000.00000 70 A44 -0.01919 0.02741 0.000001000.00000 71 A45 0.11930 -0.11604 0.000001000.00000 72 A46 0.00536 -0.00588 0.000001000.00000 73 A47 0.00268 0.00146 0.000001000.00000 74 A48 -0.00805 0.00436 0.000001000.00000 75 A49 0.00823 -0.00910 0.000001000.00000 76 A50 0.00143 0.00440 0.000001000.00000 77 A51 -0.00968 0.00472 0.000001000.00000 78 A52 -0.11511 0.07659 0.000001000.00000 79 A53 0.00953 -0.01695 0.000001000.00000 80 D1 -0.01144 0.01614 0.000001000.00000 81 D2 0.01543 0.01443 0.000001000.00000 82 D3 -0.03781 0.02058 0.000001000.00000 83 D4 -0.01094 0.01887 0.000001000.00000 84 D5 0.14560 -0.14063 0.000001000.00000 85 D6 0.02737 -0.02891 0.000001000.00000 86 D7 -0.03165 0.03559 0.000001000.00000 87 D8 0.17554 -0.15015 0.000001000.00000 88 D9 0.05731 -0.03843 0.000001000.00000 89 D10 -0.00171 0.02607 0.000001000.00000 90 D11 -0.15112 0.12341 0.000001000.00000 91 D12 -0.02681 0.02111 0.000001000.00000 92 D13 0.03507 -0.03898 0.000001000.00000 93 D14 -0.18142 0.13018 0.000001000.00000 94 D15 -0.05712 0.02788 0.000001000.00000 95 D16 0.00477 -0.03221 0.000001000.00000 96 D17 0.16820 -0.13186 0.000001000.00000 97 D18 0.16578 -0.08977 0.000001000.00000 98 D19 0.17119 -0.10273 0.000001000.00000 99 D20 0.08483 -0.06827 0.000001000.00000 100 D21 0.08242 -0.02618 0.000001000.00000 101 D22 0.08782 -0.03914 0.000001000.00000 102 D23 -0.01214 0.02506 0.000001000.00000 103 D24 -0.01455 0.06715 0.000001000.00000 104 D25 -0.00915 0.05420 0.000001000.00000 105 D26 -0.00801 0.01476 0.000001000.00000 106 D27 -0.01177 0.01804 0.000001000.00000 107 D28 -0.01732 0.01101 0.000001000.00000 108 D29 -0.02864 0.03473 0.000001000.00000 109 D30 -0.03240 0.03801 0.000001000.00000 110 D31 -0.03795 0.03097 0.000001000.00000 111 D32 -0.00072 0.00928 0.000001000.00000 112 D33 -0.00448 0.01256 0.000001000.00000 113 D34 -0.01003 0.00552 0.000001000.00000 114 D35 -0.03493 0.01037 0.000001000.00000 115 D36 -0.03541 0.03851 0.000001000.00000 116 D37 -0.04496 0.03437 0.000001000.00000 117 D38 -0.03379 -0.03462 0.000001000.00000 118 D39 -0.03428 -0.00648 0.000001000.00000 119 D40 -0.04382 -0.01061 0.000001000.00000 120 D41 -0.04011 -0.02315 0.000001000.00000 121 D42 -0.04060 0.00499 0.000001000.00000 122 D43 -0.05014 0.00086 0.000001000.00000 123 D44 0.04729 -0.07338 0.000001000.00000 124 D45 0.02484 -0.03043 0.000001000.00000 125 D46 0.03733 -0.04874 0.000001000.00000 126 D47 -0.11460 0.11712 0.000001000.00000 127 D48 -0.02070 0.03350 0.000001000.00000 128 D49 0.05751 -0.05004 0.000001000.00000 129 D50 -0.11400 0.08828 0.000001000.00000 130 D51 -0.02010 0.00466 0.000001000.00000 131 D52 0.05811 -0.07888 0.000001000.00000 132 D53 -0.10700 0.09044 0.000001000.00000 133 D54 -0.01311 0.00682 0.000001000.00000 134 D55 0.06511 -0.07672 0.000001000.00000 135 D56 -0.00168 0.01339 0.000001000.00000 136 D57 -0.00973 0.01715 0.000001000.00000 137 D58 -0.00409 0.00288 0.000001000.00000 138 D59 0.01738 -0.00870 0.000001000.00000 139 D60 0.00934 -0.00494 0.000001000.00000 140 D61 0.01497 -0.01920 0.000001000.00000 141 D62 -0.00763 0.00970 0.000001000.00000 142 D63 -0.01567 0.01346 0.000001000.00000 143 D64 -0.01004 -0.00080 0.000001000.00000 144 D65 0.00484 -0.01143 0.000001000.00000 145 D66 0.02321 -0.05030 0.000001000.00000 146 D67 -0.16408 0.13510 0.000001000.00000 147 D68 -0.01831 0.02821 0.000001000.00000 148 D69 0.00006 -0.01066 0.000001000.00000 149 D70 -0.02494 0.00368 0.000001000.00000 150 D71 -0.18723 0.17474 0.000001000.00000 151 D72 0.16765 -0.10228 0.000001000.00000 152 D73 0.18602 -0.14114 0.000001000.00000 153 D74 0.16101 -0.12681 0.000001000.00000 154 D75 -0.00127 0.04426 0.000001000.00000 155 D76 0.00447 -0.03690 0.000001000.00000 156 D77 0.00701 -0.03825 0.000001000.00000 157 D78 -0.00456 -0.02652 0.000001000.00000 158 D79 -0.00201 -0.02787 0.000001000.00000 159 D80 -0.18629 0.10591 0.000001000.00000 160 D81 -0.18374 0.10457 0.000001000.00000 161 D82 0.04016 -0.00692 0.000001000.00000 162 D83 0.03454 -0.04317 0.000001000.00000 163 D84 0.00446 0.04454 0.000001000.00000 164 D85 -0.00115 0.00828 0.000001000.00000 165 D86 0.03137 0.02651 0.000001000.00000 166 D87 0.02575 -0.00974 0.000001000.00000 167 D88 0.19405 -0.13325 0.000001000.00000 168 D89 0.18844 -0.16950 0.000001000.00000 169 D90 -0.00312 0.03515 0.000001000.00000 170 D91 0.01490 0.01217 0.000001000.00000 171 D92 0.08433 -0.07165 0.000001000.00000 172 D93 -0.00711 -0.06141 0.000001000.00000 173 D94 -0.00270 -0.03284 0.000001000.00000 174 D95 0.00711 0.05480 0.000001000.00000 175 D96 0.00516 0.05588 0.000001000.00000 RFO step: Lambda0=1.188876832D-06 Lambda=-1.05968078D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01847691 RMS(Int)= 0.00013926 Iteration 2 RMS(Cart)= 0.00017624 RMS(Int)= 0.00006184 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64210 -0.00134 0.00000 -0.00285 -0.00281 2.63929 R2 2.64004 -0.00295 0.00000 -0.01364 -0.01363 2.62641 R3 2.07891 -0.00064 0.00000 -0.00285 -0.00285 2.07606 R4 2.63074 0.00152 0.00000 0.00632 0.00634 2.63708 R5 2.07792 -0.00005 0.00000 -0.00026 -0.00026 2.07767 R6 2.81593 -0.00084 0.00000 -0.00229 -0.00219 2.81375 R7 4.11347 -0.00022 0.00000 -0.01558 -0.01562 4.09785 R8 2.08205 0.00036 0.00000 0.00179 0.00179 2.08384 R9 2.87482 0.00057 0.00000 0.00578 0.00579 2.88061 R10 2.12395 0.00002 0.00000 0.00029 0.00041 2.12436 R11 2.12783 0.00011 0.00000 0.00081 0.00081 2.12864 R12 2.81469 0.00035 0.00000 0.00110 0.00115 2.81583 R13 2.12725 0.00031 0.00000 0.00185 0.00185 2.12910 R14 2.12490 -0.00032 0.00000 -0.00093 -0.00093 2.12397 R15 4.09129 0.00053 0.00000 0.02518 0.02516 4.11645 R16 2.08350 -0.00024 0.00000 -0.00105 -0.00105 2.08245 R17 2.66695 -0.00134 0.00000 -0.00556 -0.00563 2.66132 R18 2.81390 -0.00040 0.00000 -0.00400 -0.00401 2.80989 R19 2.06576 -0.00039 0.00000 -0.00215 -0.00215 2.06361 R20 2.81291 -0.00076 0.00000 -0.00420 -0.00420 2.80871 R21 5.46281 0.00034 0.00000 0.03183 0.03173 5.49454 R22 2.06495 -0.00034 0.00000 -0.00166 -0.00166 2.06330 R23 2.66416 -0.00005 0.00000 0.00036 0.00038 2.66454 R24 2.30590 0.00067 0.00000 0.00117 0.00117 2.30706 R25 2.66312 -0.00003 0.00000 0.00096 0.00098 2.66410 R26 2.30591 0.00077 0.00000 0.00200 0.00200 2.30792 A1 2.06044 0.00066 0.00000 0.00252 0.00250 2.06294 A2 2.10073 -0.00014 0.00000 -0.00148 -0.00148 2.09926 A3 2.10949 -0.00052 0.00000 -0.00067 -0.00066 2.10883 A4 2.06135 -0.00016 0.00000 0.00096 0.00095 2.06230 A5 2.10164 -0.00009 0.00000 -0.00412 -0.00412 2.09752 A6 2.10788 0.00023 0.00000 0.00228 0.00228 2.11016 A7 2.09098 -0.00029 0.00000 -0.00334 -0.00332 2.08766 A8 1.61723 -0.00044 0.00000 -0.00531 -0.00532 1.61191 A9 2.10180 0.00043 0.00000 0.00425 0.00422 2.10602 A10 1.73908 0.00043 0.00000 0.01330 0.01325 1.75233 A11 2.02345 -0.00012 0.00000 -0.00091 -0.00090 2.02256 A12 1.70081 -0.00001 0.00000 -0.00765 -0.00758 1.69323 A13 1.98253 -0.00032 0.00000 -0.00116 -0.00120 1.98133 A14 1.92470 -0.00012 0.00000 0.00230 0.00236 1.92705 A15 1.87491 -0.00002 0.00000 -0.00546 -0.00547 1.86944 A16 1.91826 0.00031 0.00000 0.00151 0.00148 1.91974 A17 1.90323 0.00014 0.00000 0.00208 0.00213 1.90536 A18 1.85526 0.00002 0.00000 0.00069 0.00067 1.85593 A19 1.98057 -0.00016 0.00000 -0.00023 -0.00021 1.98037 A20 1.90333 0.00028 0.00000 0.00379 0.00383 1.90715 A21 1.91976 0.00001 0.00000 0.00047 0.00042 1.92017 A22 1.87358 -0.00004 0.00000 0.00061 0.00059 1.87417 A23 1.92477 0.00009 0.00000 -0.00078 -0.00077 1.92400 A24 1.85705 -0.00018 0.00000 -0.00405 -0.00405 1.85300 A25 2.08920 0.00022 0.00000 0.00306 0.00305 2.09225 A26 1.62586 -0.00006 0.00000 -0.00009 -0.00014 1.62572 A27 2.10324 -0.00032 0.00000 -0.00255 -0.00256 2.10069 A28 1.73674 0.00007 0.00000 -0.01228 -0.01230 1.72444 A29 2.01983 0.00008 0.00000 0.00312 0.00309 2.02292 A30 1.70457 0.00003 0.00000 0.00299 0.00307 1.70765 A31 1.87745 -0.00008 0.00000 0.00227 0.00203 1.87948 A32 1.74340 0.00007 0.00000 0.00935 0.00936 1.75276 A33 1.55973 0.00003 0.00000 -0.01256 -0.01242 1.54731 A34 1.86556 0.00024 0.00000 0.00284 0.00285 1.86841 A35 2.19913 -0.00007 0.00000 -0.00023 -0.00026 2.19887 A36 2.10183 -0.00019 0.00000 -0.00133 -0.00131 2.10052 A37 1.87214 0.00018 0.00000 -0.00140 -0.00163 1.87051 A38 1.73459 -0.00028 0.00000 -0.01150 -0.01148 1.72311 A39 1.56271 0.00011 0.00000 0.02280 0.02298 1.58569 A40 1.86748 0.00035 0.00000 0.00203 0.00204 1.86952 A41 1.71499 0.00042 0.00000 -0.02036 -0.02039 1.69460 A42 2.20155 -0.00032 0.00000 -0.00641 -0.00645 2.19510 A43 0.98932 -0.00003 0.00000 0.00310 0.00335 0.99266 A44 2.10258 -0.00006 0.00000 -0.00208 -0.00213 2.10046 A45 2.23044 -0.00013 0.00000 0.03047 0.03047 2.26091 A46 1.90372 -0.00025 0.00000 -0.00332 -0.00335 1.90037 A47 2.35448 -0.00012 0.00000 -0.00114 -0.00114 2.35334 A48 2.02497 0.00037 0.00000 0.00444 0.00444 2.02942 A49 1.90475 -0.00034 0.00000 -0.00401 -0.00406 1.90070 A50 2.35250 0.00006 0.00000 0.00126 0.00126 2.35376 A51 2.02588 0.00028 0.00000 0.00285 0.00285 2.02873 A52 1.32604 -0.00006 0.00000 -0.00757 -0.00764 1.31840 A53 1.88299 -0.00001 0.00000 0.00261 0.00260 1.88560 D1 -0.00443 0.00010 0.00000 0.00663 0.00662 0.00220 D2 2.97051 0.00000 0.00000 0.00095 0.00093 2.97144 D3 -2.97815 0.00014 0.00000 0.00425 0.00428 -2.97388 D4 -0.00321 0.00004 0.00000 -0.00143 -0.00142 -0.00463 D5 0.60139 0.00007 0.00000 -0.00689 -0.00688 0.59452 D6 -1.19317 -0.00002 0.00000 0.00692 0.00700 -1.18617 D7 -2.95260 0.00003 0.00000 0.00391 0.00392 -2.94868 D8 -2.70895 0.00007 0.00000 -0.00458 -0.00460 -2.71354 D9 1.77968 -0.00002 0.00000 0.00923 0.00928 1.78896 D10 0.02024 0.00003 0.00000 0.00621 0.00620 0.02644 D11 -0.59528 -0.00017 0.00000 -0.00412 -0.00413 -0.59941 D12 1.19717 0.00002 0.00000 0.00763 0.00756 1.20473 D13 2.94671 -0.00019 0.00000 -0.00388 -0.00392 2.94280 D14 2.71359 -0.00003 0.00000 0.00222 0.00225 2.71584 D15 -1.77715 0.00016 0.00000 0.01397 0.01393 -1.76321 D16 -0.02760 -0.00005 0.00000 0.00246 0.00246 -0.02515 D17 0.57344 -0.00032 0.00000 0.00081 0.00082 0.57426 D18 2.73555 -0.00024 0.00000 0.00374 0.00371 2.73925 D19 -1.53288 -0.00028 0.00000 0.00271 0.00267 -1.53020 D20 -1.14951 0.00001 0.00000 -0.00010 -0.00002 -1.14954 D21 1.01259 0.00009 0.00000 0.00282 0.00286 1.01546 D22 3.02736 0.00005 0.00000 0.00179 0.00183 3.02919 D23 -2.95121 -0.00018 0.00000 0.00177 0.00180 -2.94941 D24 -0.78910 -0.00010 0.00000 0.00469 0.00468 -0.78442 D25 1.22566 -0.00014 0.00000 0.00366 0.00365 1.22931 D26 -1.04749 0.00052 0.00000 -0.02603 -0.02604 -1.07353 D27 -2.98834 0.00019 0.00000 -0.02325 -0.02326 -3.01160 D28 1.18580 0.00026 0.00000 -0.02438 -0.02427 1.16153 D29 1.06152 0.00019 0.00000 -0.02858 -0.02861 1.03291 D30 -0.87933 -0.00014 0.00000 -0.02580 -0.02583 -0.90516 D31 -2.98838 -0.00007 0.00000 -0.02694 -0.02684 -3.01522 D32 3.12117 0.00016 0.00000 -0.02836 -0.02842 3.09275 D33 1.18032 -0.00016 0.00000 -0.02559 -0.02564 1.15467 D34 -0.92873 -0.00009 0.00000 -0.02672 -0.02666 -0.95538 D35 -0.00111 0.00003 0.00000 -0.00406 -0.00405 -0.00515 D36 -2.08853 -0.00002 0.00000 -0.00732 -0.00733 -2.09585 D37 2.16431 0.00004 0.00000 -0.00488 -0.00489 2.15942 D38 -2.16671 0.00017 0.00000 -0.00740 -0.00740 -2.17411 D39 2.02906 0.00013 0.00000 -0.01066 -0.01068 2.01837 D40 -0.00129 0.00018 0.00000 -0.00823 -0.00825 -0.00954 D41 2.08919 -0.00011 0.00000 -0.01027 -0.01027 2.07892 D42 0.00177 -0.00016 0.00000 -0.01353 -0.01355 -0.01178 D43 -2.02858 -0.00010 0.00000 -0.01110 -0.01112 -2.03969 D44 -0.70629 0.00010 0.00000 0.00701 0.00696 -0.69933 D45 1.49254 -0.00017 0.00000 0.00827 0.00817 1.50071 D46 -2.73338 0.00017 0.00000 0.01191 0.01185 -2.72153 D47 -0.57232 -0.00024 0.00000 0.00502 0.00500 -0.56732 D48 1.15895 -0.00021 0.00000 -0.00172 -0.00183 1.15711 D49 2.96267 -0.00011 0.00000 -0.00397 -0.00403 2.95864 D50 1.53198 -0.00001 0.00000 0.01005 0.01008 1.54206 D51 -3.01994 0.00002 0.00000 0.00331 0.00324 -3.01669 D52 -1.21621 0.00012 0.00000 0.00106 0.00104 -1.21517 D53 -2.73501 -0.00021 0.00000 0.00517 0.00520 -2.72981 D54 -1.00375 -0.00017 0.00000 -0.00156 -0.00164 -1.00538 D55 0.79998 -0.00008 0.00000 -0.00382 -0.00383 0.79614 D56 1.02390 0.00015 0.00000 -0.02813 -0.02815 0.99575 D57 2.96782 0.00042 0.00000 -0.02050 -0.02051 2.94731 D58 -1.20687 0.00024 0.00000 -0.02348 -0.02350 -1.23037 D59 -1.08486 -0.00007 0.00000 -0.02924 -0.02927 -1.11413 D60 0.85906 0.00019 0.00000 -0.02161 -0.02164 0.83742 D61 2.96756 0.00001 0.00000 -0.02458 -0.02463 2.94293 D62 -3.14115 -0.00019 0.00000 -0.03031 -0.03033 3.11170 D63 -1.19723 0.00008 0.00000 -0.02268 -0.02270 -1.21993 D64 0.91126 -0.00010 0.00000 -0.02566 -0.02568 0.88558 D65 0.01161 0.00022 0.00000 0.03398 0.03400 0.04561 D66 1.85951 0.00011 0.00000 0.02133 0.02129 1.88080 D67 -1.77740 0.00008 0.00000 0.00793 0.00796 -1.76945 D68 -1.84757 0.00006 0.00000 0.02133 0.02139 -1.82618 D69 0.00033 -0.00004 0.00000 0.00867 0.00867 0.00900 D70 -1.00479 -0.00011 0.00000 0.01097 0.01091 -0.99388 D71 2.64660 -0.00007 0.00000 -0.00473 -0.00466 2.64194 D72 1.79982 0.00015 0.00000 0.01904 0.01905 1.81888 D73 -2.63546 0.00005 0.00000 0.00638 0.00634 -2.62912 D74 2.64261 -0.00002 0.00000 0.00869 0.00857 2.65118 D75 0.01081 0.00002 0.00000 -0.00701 -0.00699 0.00382 D76 -1.94025 0.00004 0.00000 -0.01810 -0.01792 -1.95817 D77 1.21307 -0.00014 0.00000 -0.02919 -0.02906 1.18402 D78 0.01296 0.00006 0.00000 -0.01103 -0.01103 0.00193 D79 -3.11690 -0.00012 0.00000 -0.02212 -0.02217 -3.13907 D80 2.68266 0.00001 0.00000 -0.00861 -0.00858 2.67408 D81 -0.44720 -0.00018 0.00000 -0.01970 -0.01972 -0.46693 D82 1.93102 0.00019 0.00000 -0.00909 -0.00926 1.92175 D83 -1.21307 0.00007 0.00000 -0.01894 -0.01911 -1.23219 D84 -0.01351 0.00000 0.00000 -0.00365 -0.00360 -0.01711 D85 3.12558 -0.00011 0.00000 -0.01349 -0.01345 3.11213 D86 1.53616 0.00027 0.00000 -0.02923 -0.02914 1.50702 D87 -1.60793 0.00016 0.00000 -0.03907 -0.03899 -1.64692 D88 -2.69353 0.00013 0.00000 0.01041 0.01043 -2.68310 D89 0.44557 0.00001 0.00000 0.00056 0.00058 0.44615 D90 -1.25018 0.00006 0.00000 -0.01834 -0.01828 -1.26846 D91 -3.08200 -0.00010 0.00000 -0.03376 -0.03368 -3.11568 D92 1.36928 -0.00006 0.00000 -0.01848 -0.01868 1.35060 D93 0.02161 0.00003 0.00000 -0.00326 -0.00332 0.01829 D94 -3.11801 0.00013 0.00000 0.00451 0.00448 -3.11354 D95 -0.02142 -0.00006 0.00000 0.00871 0.00874 -0.01268 D96 3.11091 0.00009 0.00000 0.01747 0.01754 3.12845 Item Value Threshold Converged? Maximum Force 0.002950 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.075985 0.001800 NO RMS Displacement 0.018494 0.001200 NO Predicted change in Energy=-5.398943D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118404 -1.473735 1.321189 2 6 0 0.180767 -0.078529 1.309195 3 6 0 1.431354 0.523612 1.164847 4 6 0 2.631877 -0.120531 1.765560 5 6 0 2.563483 -1.643304 1.777320 6 6 0 1.305197 -2.185298 1.191419 7 6 0 1.598852 -1.552721 -0.872251 8 6 0 1.615383 -0.144619 -0.889891 9 6 0 3.019989 0.273267 -1.137988 10 6 0 2.996405 -2.008035 -1.096971 11 1 0 -0.852719 -1.985228 1.274039 12 1 0 -0.742387 0.515479 1.248056 13 1 0 1.515230 1.604447 0.962983 14 1 0 3.564399 0.218254 1.237010 15 1 0 2.714052 0.254209 2.824641 16 1 0 1.286082 -3.272748 1.014054 17 1 0 2.624845 -2.010089 2.840849 18 1 0 3.456134 -2.072642 1.246170 19 1 0 0.786824 0.499654 -1.190789 20 1 0 0.758544 -2.188208 -1.159545 21 8 0 3.826949 -0.878245 -1.242755 22 8 0 3.545555 -3.095904 -1.177848 23 8 0 3.587916 1.345421 -1.273658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396651 0.000000 3 C 2.395345 1.395484 0.000000 4 C 2.888974 2.493586 1.488971 0.000000 5 C 2.493034 2.888771 2.520390 1.524353 0.000000 6 C 1.389834 2.390960 2.711977 2.520512 1.490075 7 C 2.647478 2.990470 2.913586 3.174328 2.821160 8 C 2.982678 2.626494 2.168490 2.843460 3.202963 9 C 4.185541 3.764790 2.808822 2.955723 3.518616 10 C 3.796822 4.176176 3.738241 3.448135 2.929505 11 H 1.098603 2.169062 3.394583 3.982600 3.469963 12 H 2.168705 1.099453 2.175348 3.472460 3.983622 13 H 3.399212 2.175560 1.102719 2.206033 3.508542 14 H 3.839894 3.397389 2.155999 1.124161 2.181551 15 H 3.461726 2.970661 2.114902 1.126426 2.172581 16 H 2.166622 3.392914 3.802130 3.508903 2.206676 17 H 2.979814 3.471369 3.263901 2.174103 1.126673 18 H 3.391866 3.835164 3.293461 2.181720 1.123956 19 H 3.263600 2.636574 2.442339 3.539613 4.069209 20 H 2.659754 3.298371 3.634480 4.042389 3.489972 21 O 4.547716 4.521796 3.674320 3.324498 3.361921 22 O 4.541143 5.158656 4.801975 4.283842 3.436209 23 O 5.168983 4.506376 3.357445 3.507118 4.392085 6 7 8 9 10 6 C 0.000000 7 C 2.178330 0.000000 8 C 2.931287 1.408310 0.000000 9 C 3.796208 2.329051 1.486303 0.000000 10 C 2.851023 1.486931 2.328610 2.281793 0.000000 11 H 2.168746 3.286917 3.763239 5.090829 4.520836 12 H 3.389691 3.775520 3.250481 4.461765 5.083880 13 H 3.802430 3.652778 2.549981 2.906960 4.414444 14 H 3.298960 3.383593 2.907584 2.437216 3.275125 15 H 3.256299 4.263294 3.894084 3.974467 4.536134 16 H 1.101985 2.571860 3.676770 4.495769 2.996853 17 H 2.119620 3.879299 4.291552 4.604454 3.955311 18 H 2.154580 2.864877 3.415903 3.373088 2.388689 19 H 3.626651 2.230045 1.091851 2.245232 3.343584 20 H 2.413684 1.092016 2.232296 3.342672 2.245974 21 O 3.740698 2.357246 2.356638 1.410015 1.409781 22 O 3.385533 2.502890 3.538159 3.410150 1.221297 23 O 4.873745 3.537899 2.501676 1.220845 3.409805 11 12 13 14 15 11 H 0.000000 12 H 2.503274 0.000000 13 H 4.311579 2.522688 0.000000 14 H 4.936358 4.317044 2.489119 0.000000 15 H 4.487907 3.807999 2.593471 1.801376 0.000000 16 H 2.509934 4.303499 4.882842 4.174630 4.213876 17 H 3.814311 4.500415 4.221671 2.901823 2.266113 18 H 4.309830 4.932134 4.167528 2.293471 2.908005 19 H 3.864986 2.878663 2.527821 3.699772 4.460733 20 H 2.925697 3.919089 4.411568 4.405378 5.065882 21 O 5.427611 5.387526 4.046367 2.724055 4.366315 22 O 5.156565 6.108481 5.549656 4.100675 5.285317 23 O 6.107637 5.079308 3.060340 2.752183 4.330178 16 17 18 19 20 16 H 0.000000 17 H 2.593024 0.000000 18 H 2.490634 1.799432 0.000000 19 H 4.397910 5.092273 4.436293 0.000000 20 H 2.485770 4.417914 3.616326 2.688193 0.000000 21 O 4.157263 4.404764 2.785469 3.338214 3.337370 22 O 3.152924 4.263406 2.632665 4.531976 2.931156 23 O 5.644427 5.395936 4.248536 2.927167 4.528234 21 22 23 21 O 0.000000 22 O 2.236382 0.000000 23 O 2.236691 4.442560 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.332252 0.609222 -0.688949 2 6 0 2.277628 -0.785267 -0.633712 3 6 0 1.316427 -1.374665 0.188528 4 6 0 0.936414 -0.713176 1.467222 5 6 0 0.995287 0.808800 1.405785 6 6 0 1.428351 1.332820 0.079821 7 6 0 -0.280722 0.688954 -1.107456 8 6 0 -0.308189 -0.718972 -1.089376 9 6 0 -1.449944 -1.123174 -0.227917 10 6 0 -1.398548 1.157965 -0.246377 11 1 0 2.962476 1.109692 -1.436797 12 1 0 2.862280 -1.389776 -1.341912 13 1 0 1.109188 -2.455913 0.125730 14 1 0 -0.087433 -1.045439 1.791375 15 1 0 1.652780 -1.079511 2.255546 16 1 0 1.314433 2.418716 -0.069252 17 1 0 1.730854 1.183731 2.172440 18 1 0 -0.001424 1.244140 1.689199 19 1 0 0.036639 -1.374397 -1.891654 20 1 0 0.085057 1.313148 -1.925434 21 8 0 -2.075063 0.036348 0.274952 22 8 0 -1.830237 2.251191 0.085387 23 8 0 -1.939523 -2.189968 0.107829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195463 0.8814200 0.6751760 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5781412801 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.009439 -0.000778 0.011257 Ang= 1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.502851589964E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9989 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 -0.002144063 0.001055818 0.000425694 2 6 0.001329618 0.002386509 -0.000409166 3 6 -0.002529983 -0.000047080 -0.000025091 4 6 0.000257062 -0.001595845 0.000427963 5 6 -0.000027287 0.001076416 0.000319155 6 6 0.003720337 -0.001764969 0.000891323 7 6 -0.001529290 -0.000993436 -0.001102046 8 6 -0.000758188 -0.000221615 -0.000487387 9 6 0.001511048 0.000185450 -0.000604269 10 6 0.000925017 -0.000993927 0.000023090 11 1 -0.000725406 -0.000353532 -0.000163953 12 1 0.000177811 0.000376191 0.000059963 13 1 -0.000316711 -0.000232862 0.000438512 14 1 -0.000344258 -0.000126741 -0.000194358 15 1 0.000221562 -0.000234302 -0.000080195 16 1 0.000379794 -0.000224886 -0.000216949 17 1 -0.000165942 0.000442094 -0.000313676 18 1 0.000114795 0.000034059 0.000316836 19 1 -0.000591477 0.000683965 0.000660013 20 1 -0.000443678 -0.000266265 -0.000052379 21 8 0.001451367 0.000181395 -0.000162410 22 8 -0.000440373 0.001778058 -0.000233638 23 8 -0.000071754 -0.001144494 0.000482969 ------------------------------------------------------------------- Cartesian Forces: Max 0.003720337 RMS 0.000951534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003391483 RMS 0.000511180 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 32 33 34 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 --- -0.07004 -0.00018 0.00275 0.00736 0.01235 Eigenvalues --- 0.01321 0.01731 0.01825 0.01939 0.02295 Eigenvalues --- 0.02697 0.03003 0.03412 0.03643 0.03915 Eigenvalues --- 0.03964 0.04355 0.04908 0.04988 0.05643 Eigenvalues --- 0.05904 0.06851 0.06930 0.07160 0.07288 Eigenvalues --- 0.08286 0.08668 0.08932 0.09017 0.10321 Eigenvalues --- 0.10855 0.11316 0.11510 0.13902 0.15716 Eigenvalues --- 0.16052 0.18603 0.21592 0.24997 0.25151 Eigenvalues --- 0.26745 0.29900 0.30474 0.31348 0.31383 Eigenvalues --- 0.31558 0.32056 0.32727 0.32755 0.33178 Eigenvalues --- 0.33251 0.33575 0.34054 0.34107 0.34278 Eigenvalues --- 0.34839 0.41382 0.42852 0.47973 0.54666 Eigenvalues --- 0.60560 0.97215 1.014871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D89 D8 1 0.49682 0.47211 0.16802 -0.16233 -0.15178 D73 D5 R17 D67 D14 1 -0.14330 -0.14255 -0.14132 0.13262 0.13053 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03503 0.10480 0.00054 -0.07004 2 R2 0.05861 -0.10693 0.00017 -0.00018 3 R3 -0.00261 0.00374 -0.00034 0.00275 4 R4 0.05397 -0.09863 0.00012 0.00736 5 R5 -0.00285 0.00100 0.00060 0.01235 6 R6 0.03400 -0.02638 0.00030 0.01321 7 R7 -0.35319 0.49682 0.00002 0.01731 8 R8 0.00725 -0.00215 -0.00003 0.01825 9 R9 0.00465 -0.00306 -0.00001 0.01939 10 R10 0.01354 -0.00261 0.00000 0.02295 11 R11 -0.00274 0.00020 -0.00024 0.02697 12 R12 0.02742 -0.02464 0.00005 0.03003 13 R13 -0.00323 0.00454 -0.00028 0.03412 14 R14 -0.00137 -0.00611 0.00017 0.03643 15 R15 -0.34110 0.47211 -0.00019 0.03915 16 R16 0.00747 -0.00314 0.00012 0.03964 17 R17 0.07357 -0.14132 -0.00011 0.04355 18 R18 0.00527 -0.01343 0.00003 0.04908 19 R19 0.01466 -0.00912 0.00004 0.04988 20 R20 0.00322 -0.02476 0.00003 0.05643 21 R21 0.17290 0.09425 0.00031 0.05904 22 R22 0.01470 -0.01236 -0.00031 0.06851 23 R23 -0.00226 -0.02130 0.00020 0.06930 24 R24 0.00100 -0.01591 -0.00033 0.07160 25 R25 -0.00077 -0.02342 -0.00024 0.07288 26 R26 0.00084 -0.01540 0.00000 0.08286 27 A1 -0.01739 0.00750 -0.00076 0.08668 28 A2 0.02791 -0.03004 -0.00036 0.08932 29 A3 -0.00650 0.02162 -0.00036 0.09017 30 A4 -0.02023 0.01888 0.00003 0.10321 31 A5 0.02964 -0.03583 0.00051 0.10855 32 A6 -0.00504 0.01621 0.00043 0.11316 33 A7 -0.04112 0.03546 -0.00012 0.11510 34 A8 0.03057 -0.01819 0.00006 0.13902 35 A9 -0.01791 0.01422 0.00024 0.15716 36 A10 0.09610 -0.07934 -0.00030 0.16052 37 A11 -0.00592 0.00563 -0.00134 0.18603 38 A12 0.04133 -0.04578 0.00179 0.21592 39 A13 -0.02674 0.01686 -0.00011 0.24997 40 A14 0.01010 0.01990 -0.00107 0.25151 41 A15 0.00595 -0.02755 -0.00123 0.26745 42 A16 0.00651 0.01183 -0.00003 0.29900 43 A17 0.00782 -0.01783 -0.00183 0.30474 44 A18 -0.00216 -0.00643 -0.00057 0.31348 45 A19 -0.01143 0.01895 -0.00011 0.31383 46 A20 0.00330 -0.02212 -0.00088 0.31558 47 A21 0.00201 0.00877 -0.00046 0.32056 48 A22 0.00394 -0.01989 0.00011 0.32727 49 A23 -0.00237 0.00307 0.00025 0.32755 50 A24 0.00581 0.00955 -0.00156 0.33178 51 A25 -0.04216 0.04299 -0.00029 0.33251 52 A26 0.04611 -0.03963 0.00014 0.33575 53 A27 -0.01823 0.00977 0.00266 0.34054 54 A28 0.08594 -0.08584 -0.00020 0.34107 55 A29 -0.00244 0.00978 0.00091 0.34278 56 A30 0.02933 -0.03573 -0.00042 0.34839 57 A31 -0.01564 0.02530 -0.00041 0.41382 58 A32 0.03162 -0.04672 -0.00152 0.42852 59 A33 0.15136 -0.10310 -0.00334 0.47973 60 A34 -0.01568 0.01583 0.00020 0.54666 61 A35 -0.04851 0.03988 0.00153 0.60560 62 A36 -0.02597 0.00950 0.00035 0.97215 63 A37 0.03239 -0.04572 -0.00188 1.01487 64 A38 0.00932 -0.02719 0.000001000.00000 65 A39 0.12809 -0.09070 0.000001000.00000 66 A40 -0.00815 0.01757 0.000001000.00000 67 A41 0.01561 -0.01028 0.000001000.00000 68 A42 -0.06378 0.04229 0.000001000.00000 69 A43 0.02052 -0.01152 0.000001000.00000 70 A44 -0.02012 0.02700 0.000001000.00000 71 A45 0.11568 -0.10528 0.000001000.00000 72 A46 0.00568 -0.00570 0.000001000.00000 73 A47 0.00287 0.00110 0.000001000.00000 74 A48 -0.00859 0.00427 0.000001000.00000 75 A49 0.00901 -0.00936 0.000001000.00000 76 A50 0.00109 0.00484 0.000001000.00000 77 A51 -0.01010 0.00452 0.000001000.00000 78 A52 -0.11366 0.07333 0.000001000.00000 79 A53 0.00926 -0.01713 0.000001000.00000 80 D1 -0.01181 0.01764 0.000001000.00000 81 D2 0.01584 0.01457 0.000001000.00000 82 D3 -0.03826 0.02173 0.000001000.00000 83 D4 -0.01061 0.01866 0.000001000.00000 84 D5 0.14720 -0.14255 0.000001000.00000 85 D6 0.02682 -0.02631 0.000001000.00000 86 D7 -0.03245 0.03795 0.000001000.00000 87 D8 0.17719 -0.15178 0.000001000.00000 88 D9 0.05681 -0.03555 0.000001000.00000 89 D10 -0.00246 0.02872 0.000001000.00000 90 D11 -0.15115 0.12208 0.000001000.00000 91 D12 -0.02845 0.02522 0.000001000.00000 92 D13 0.03601 -0.03744 0.000001000.00000 93 D14 -0.18257 0.13053 0.000001000.00000 94 D15 -0.05987 0.03368 0.000001000.00000 95 D16 0.00459 -0.02899 0.000001000.00000 96 D17 0.16786 -0.12981 0.000001000.00000 97 D18 0.16442 -0.08621 0.000001000.00000 98 D19 0.17041 -0.09891 0.000001000.00000 99 D20 0.08498 -0.07012 0.000001000.00000 100 D21 0.08154 -0.02652 0.000001000.00000 101 D22 0.08753 -0.03922 0.000001000.00000 102 D23 -0.01283 0.02383 0.000001000.00000 103 D24 -0.01627 0.06743 0.000001000.00000 104 D25 -0.01028 0.05473 0.000001000.00000 105 D26 -0.00448 0.00665 0.000001000.00000 106 D27 -0.00846 0.01116 0.000001000.00000 107 D28 -0.01306 0.00369 0.000001000.00000 108 D29 -0.02445 0.02637 0.000001000.00000 109 D30 -0.02842 0.03088 0.000001000.00000 110 D31 -0.03303 0.02341 0.000001000.00000 111 D32 0.00345 0.00092 0.000001000.00000 112 D33 -0.00053 0.00543 0.000001000.00000 113 D34 -0.00513 -0.00204 0.000001000.00000 114 D35 -0.03405 0.00873 0.000001000.00000 115 D36 -0.03392 0.03714 0.000001000.00000 116 D37 -0.04399 0.03340 0.000001000.00000 117 D38 -0.03269 -0.03906 0.000001000.00000 118 D39 -0.03256 -0.01065 0.000001000.00000 119 D40 -0.04262 -0.01438 0.000001000.00000 120 D41 -0.03830 -0.02771 0.000001000.00000 121 D42 -0.03817 0.00070 0.000001000.00000 122 D43 -0.04824 -0.00304 0.000001000.00000 123 D44 0.04659 -0.07005 0.000001000.00000 124 D45 0.02416 -0.02542 0.000001000.00000 125 D46 0.03565 -0.04402 0.000001000.00000 126 D47 -0.11627 0.11928 0.000001000.00000 127 D48 -0.02024 0.03116 0.000001000.00000 128 D49 0.05867 -0.05302 0.000001000.00000 129 D50 -0.11652 0.08955 0.000001000.00000 130 D51 -0.02050 0.00143 0.000001000.00000 131 D52 0.05841 -0.08275 0.000001000.00000 132 D53 -0.10867 0.09143 0.000001000.00000 133 D54 -0.01265 0.00331 0.000001000.00000 134 D55 0.06626 -0.08087 0.000001000.00000 135 D56 0.00266 0.00463 0.000001000.00000 136 D57 -0.00648 0.01079 0.000001000.00000 137 D58 -0.00013 -0.00395 0.000001000.00000 138 D59 0.02253 -0.01748 0.000001000.00000 139 D60 0.01339 -0.01133 0.000001000.00000 140 D61 0.01974 -0.02607 0.000001000.00000 141 D62 -0.00264 0.00162 0.000001000.00000 142 D63 -0.01178 0.00777 0.000001000.00000 143 D64 -0.00543 -0.00697 0.000001000.00000 144 D65 0.00101 -0.00435 0.000001000.00000 145 D66 0.02121 -0.04616 0.000001000.00000 146 D67 -0.16404 0.13262 0.000001000.00000 147 D68 -0.02144 0.03105 0.000001000.00000 148 D69 -0.00124 -0.01076 0.000001000.00000 149 D70 -0.02760 0.00510 0.000001000.00000 150 D71 -0.18649 0.16802 0.000001000.00000 151 D72 0.16574 -0.10149 0.000001000.00000 152 D73 0.18594 -0.14330 0.000001000.00000 153 D74 0.15958 -0.12744 0.000001000.00000 154 D75 0.00068 0.03548 0.000001000.00000 155 D76 0.00647 -0.04240 0.000001000.00000 156 D77 0.01063 -0.04235 0.000001000.00000 157 D78 -0.00289 -0.02856 0.000001000.00000 158 D79 0.00127 -0.02851 0.000001000.00000 159 D80 -0.18542 0.10537 0.000001000.00000 160 D81 -0.18126 0.10542 0.000001000.00000 161 D82 0.04134 -0.00847 0.000001000.00000 162 D83 0.03708 -0.04482 0.000001000.00000 163 D84 0.00492 0.04670 0.000001000.00000 164 D85 0.00065 0.01035 0.000001000.00000 165 D86 0.03669 0.01831 0.000001000.00000 166 D87 0.03242 -0.01804 0.000001000.00000 167 D88 0.19363 -0.12599 0.000001000.00000 168 D89 0.18937 -0.16233 0.000001000.00000 169 D90 -0.00002 0.02835 0.000001000.00000 170 D91 0.02090 0.00009 0.000001000.00000 171 D92 0.08835 -0.07818 0.000001000.00000 172 D93 -0.00653 -0.06496 0.000001000.00000 173 D94 -0.00323 -0.03621 0.000001000.00000 174 D95 0.00590 0.05804 0.000001000.00000 175 D96 0.00262 0.05800 0.000001000.00000 RFO step: Lambda0=4.218185419D-06 Lambda=-3.73101958D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.09830054 RMS(Int)= 0.00367822 Iteration 2 RMS(Cart)= 0.00475854 RMS(Int)= 0.00169672 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.00169672 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00169672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63929 0.00130 0.00000 -0.01005 -0.00909 2.63020 R2 2.62641 0.00339 0.00000 -0.00106 -0.00070 2.62571 R3 2.07606 0.00081 0.00000 -0.00174 -0.00174 2.07432 R4 2.63708 -0.00191 0.00000 0.00588 0.00643 2.64351 R5 2.07767 0.00005 0.00000 -0.00050 -0.00050 2.07716 R6 2.81375 0.00103 0.00000 -0.00379 -0.00205 2.81170 R7 4.09785 0.00054 0.00000 0.04378 0.04160 4.13945 R8 2.08384 -0.00033 0.00000 -0.00033 -0.00033 2.08351 R9 2.88061 -0.00141 0.00000 0.00498 0.00485 2.88546 R10 2.12436 -0.00007 0.00000 0.00177 0.00505 2.12941 R11 2.12864 -0.00014 0.00000 0.00003 0.00003 2.12867 R12 2.81583 -0.00034 0.00000 0.00590 0.00730 2.82313 R13 2.12910 -0.00045 0.00000 0.00111 0.00111 2.13021 R14 2.12397 -0.00007 0.00000 0.00253 0.00253 2.12650 R15 4.11645 0.00081 0.00000 -0.08098 -0.08108 4.03537 R16 2.08245 0.00025 0.00000 0.00066 0.00066 2.08311 R17 2.66132 0.00074 0.00000 0.00010 -0.00131 2.66001 R18 2.80989 0.00118 0.00000 -0.00532 -0.00566 2.80424 R19 2.06361 0.00051 0.00000 -0.00194 -0.00194 2.06167 R20 2.80871 0.00188 0.00000 -0.01155 -0.01146 2.79725 R21 5.49454 -0.00003 0.00000 -0.10797 -0.10951 5.38503 R22 2.06330 0.00067 0.00000 -0.00324 -0.00324 2.06006 R23 2.66454 -0.00016 0.00000 0.00186 0.00230 2.66684 R24 2.30706 -0.00109 0.00000 0.00220 0.00220 2.30927 R25 2.66410 0.00014 0.00000 -0.00246 -0.00226 2.66184 R26 2.30792 -0.00177 0.00000 0.00193 0.00193 2.30984 A1 2.06294 -0.00049 0.00000 -0.00270 -0.00351 2.05943 A2 2.09926 0.00024 0.00000 0.00738 0.00756 2.10682 A3 2.10883 0.00025 0.00000 -0.00603 -0.00559 2.10324 A4 2.06230 -0.00009 0.00000 0.00414 0.00361 2.06591 A5 2.09752 0.00049 0.00000 0.00162 0.00170 2.09921 A6 2.11016 -0.00038 0.00000 -0.00377 -0.00355 2.10661 A7 2.08766 0.00031 0.00000 0.00182 0.00272 2.09039 A8 1.61191 0.00028 0.00000 0.02145 0.02033 1.63223 A9 2.10602 -0.00044 0.00000 -0.00449 -0.00481 2.10121 A10 1.75233 -0.00034 0.00000 -0.04717 -0.04896 1.70338 A11 2.02256 0.00008 0.00000 0.00359 0.00335 2.02590 A12 1.69323 0.00016 0.00000 0.02219 0.02427 1.71750 A13 1.98133 0.00068 0.00000 -0.00745 -0.00851 1.97282 A14 1.92705 -0.00010 0.00000 -0.01885 -0.01848 1.90857 A15 1.86944 -0.00013 0.00000 0.01016 0.00975 1.87918 A16 1.91974 -0.00042 0.00000 0.01008 0.00986 1.92960 A17 1.90536 -0.00022 0.00000 0.00885 0.01023 1.91559 A18 1.85593 0.00017 0.00000 -0.00214 -0.00231 1.85362 A19 1.98037 0.00001 0.00000 0.00335 0.00309 1.98345 A20 1.90715 -0.00023 0.00000 0.00592 0.00688 1.91404 A21 1.92017 0.00000 0.00000 -0.00423 -0.00503 1.91514 A22 1.87417 0.00022 0.00000 -0.00046 -0.00028 1.87390 A23 1.92400 -0.00001 0.00000 -0.00726 -0.00731 1.91669 A24 1.85300 0.00001 0.00000 0.00296 0.00292 1.85593 A25 2.09225 -0.00036 0.00000 0.00225 0.00295 2.09520 A26 1.62572 -0.00042 0.00000 -0.00799 -0.00894 1.61677 A27 2.10069 0.00038 0.00000 -0.00590 -0.00572 2.09497 A28 1.72444 0.00047 0.00000 0.03275 0.03047 1.75491 A29 2.02292 0.00002 0.00000 -0.00646 -0.00739 2.01552 A30 1.70765 -0.00013 0.00000 0.00196 0.00439 1.71204 A31 1.87948 -0.00038 0.00000 -0.00683 -0.01285 1.86662 A32 1.75276 0.00001 0.00000 -0.04834 -0.04776 1.70499 A33 1.54731 0.00039 0.00000 0.04120 0.04526 1.59256 A34 1.86841 -0.00039 0.00000 0.00466 0.00548 1.87389 A35 2.19887 0.00023 0.00000 -0.00364 -0.00409 2.19478 A36 2.10052 0.00015 0.00000 0.00246 0.00250 2.10302 A37 1.87051 0.00027 0.00000 0.01477 0.00901 1.87952 A38 1.72311 0.00032 0.00000 0.07297 0.07247 1.79558 A39 1.58569 -0.00063 0.00000 -0.08924 -0.08469 1.50101 A40 1.86952 -0.00061 0.00000 -0.00020 -0.00058 1.86894 A41 1.69460 -0.00012 0.00000 0.12856 0.12774 1.82234 A42 2.19510 0.00046 0.00000 0.01700 0.01729 2.21239 A43 0.99266 0.00011 0.00000 0.00292 0.01049 1.00315 A44 2.10046 0.00023 0.00000 -0.00961 -0.00922 2.09123 A45 2.26091 -0.00039 0.00000 -0.14972 -0.15099 2.10993 A46 1.90037 0.00078 0.00000 -0.00218 -0.00238 1.89799 A47 2.35334 0.00010 0.00000 0.00029 0.00037 2.35372 A48 2.02942 -0.00088 0.00000 0.00196 0.00206 2.03147 A49 1.90070 0.00088 0.00000 -0.00688 -0.00775 1.89295 A50 2.35376 0.00009 0.00000 -0.00198 -0.00155 2.35221 A51 2.02873 -0.00096 0.00000 0.00886 0.00930 2.03803 A52 1.31840 0.00022 0.00000 0.01662 0.01403 1.33243 A53 1.88560 -0.00066 0.00000 0.00457 0.00454 1.89013 D1 0.00220 -0.00002 0.00000 -0.03120 -0.03102 -0.02882 D2 2.97144 0.00010 0.00000 -0.01870 -0.01958 2.95187 D3 -2.97388 -0.00006 0.00000 -0.02153 -0.02038 -2.99426 D4 -0.00463 0.00006 0.00000 -0.00903 -0.00894 -0.01357 D5 0.59452 -0.00008 0.00000 0.01009 0.01016 0.60467 D6 -1.18617 -0.00032 0.00000 -0.02374 -0.02061 -1.20677 D7 -2.94868 0.00003 0.00000 -0.02018 -0.01941 -2.96810 D8 -2.71354 -0.00005 0.00000 0.00170 0.00084 -2.71270 D9 1.78896 -0.00028 0.00000 -0.03213 -0.02992 1.75904 D10 0.02644 0.00006 0.00000 -0.02857 -0.02873 -0.00228 D11 -0.59941 0.00024 0.00000 0.01148 0.01128 -0.58813 D12 1.20473 0.00006 0.00000 -0.03036 -0.03317 1.17156 D13 2.94280 0.00036 0.00000 0.00804 0.00690 2.94970 D14 2.71584 0.00002 0.00000 -0.00168 -0.00075 2.71509 D15 -1.76321 -0.00015 0.00000 -0.04352 -0.04520 -1.80842 D16 -0.02515 0.00015 0.00000 -0.00512 -0.00513 -0.03028 D17 0.57426 0.00027 0.00000 0.02387 0.02366 0.59792 D18 2.73925 0.00014 0.00000 0.01700 0.01635 2.75560 D19 -1.53020 0.00022 0.00000 0.01038 0.00940 -1.52080 D20 -1.14954 0.00006 0.00000 0.02649 0.02847 -1.12106 D21 1.01546 -0.00007 0.00000 0.01962 0.02116 1.03661 D22 3.02919 0.00001 0.00000 0.01300 0.01422 3.04340 D23 -2.94941 0.00003 0.00000 0.02537 0.02604 -2.92337 D24 -0.78442 -0.00010 0.00000 0.01850 0.01872 -0.76569 D25 1.22931 -0.00002 0.00000 0.01188 0.01178 1.24110 D26 -1.07353 -0.00061 0.00000 0.15828 0.15808 -0.91544 D27 -3.01160 -0.00015 0.00000 0.12584 0.12560 -2.88600 D28 1.16153 -0.00030 0.00000 0.14441 0.14662 1.30815 D29 1.03291 -0.00028 0.00000 0.15786 0.15771 1.19062 D30 -0.90516 0.00018 0.00000 0.12542 0.12523 -0.77993 D31 -3.01522 0.00003 0.00000 0.14399 0.14625 -2.86897 D32 3.09275 -0.00023 0.00000 0.15649 0.15567 -3.03477 D33 1.15467 0.00022 0.00000 0.12404 0.12318 1.27786 D34 -0.95538 0.00008 0.00000 0.14262 0.14420 -0.81118 D35 -0.00515 0.00021 0.00000 -0.04142 -0.04079 -0.04594 D36 -2.09585 0.00008 0.00000 -0.04717 -0.04734 -2.14320 D37 2.15942 0.00020 0.00000 -0.05175 -0.05197 2.10745 D38 -2.17411 0.00017 0.00000 -0.01894 -0.01788 -2.19199 D39 2.01837 0.00004 0.00000 -0.02468 -0.02444 1.99394 D40 -0.00954 0.00017 0.00000 -0.02927 -0.02906 -0.03860 D41 2.07892 0.00033 0.00000 -0.02719 -0.02683 2.05209 D42 -0.01178 0.00020 0.00000 -0.03294 -0.03338 -0.04517 D43 -2.03969 0.00032 0.00000 -0.03752 -0.03801 -2.07770 D44 -0.69933 -0.00008 0.00000 -0.03943 -0.04147 -0.74081 D45 1.50071 0.00041 0.00000 -0.05530 -0.05854 1.44217 D46 -2.72153 0.00002 0.00000 -0.04070 -0.04243 -2.76395 D47 -0.56732 0.00017 0.00000 0.02682 0.02630 -0.54102 D48 1.15711 -0.00012 0.00000 0.03778 0.03510 1.19221 D49 2.95864 -0.00001 0.00000 0.05578 0.05434 3.01298 D50 1.54206 0.00005 0.00000 0.03603 0.03672 1.57878 D51 -3.01669 -0.00025 0.00000 0.04698 0.04552 -2.97117 D52 -1.21517 -0.00014 0.00000 0.06499 0.06476 -1.15041 D53 -2.72981 0.00017 0.00000 0.03551 0.03624 -2.69357 D54 -1.00538 -0.00012 0.00000 0.04647 0.04505 -0.96034 D55 0.79614 -0.00002 0.00000 0.06447 0.06429 0.86043 D56 0.99575 0.00012 0.00000 0.15299 0.15193 1.14768 D57 2.94731 -0.00043 0.00000 0.13573 0.13516 3.08247 D58 -1.23037 -0.00019 0.00000 0.14253 0.14159 -1.08878 D59 -1.11413 0.00051 0.00000 0.14726 0.14603 -0.96811 D60 0.83742 -0.00004 0.00000 0.13000 0.12926 0.96668 D61 2.94293 0.00019 0.00000 0.13680 0.13569 3.07861 D62 3.11170 0.00041 0.00000 0.14571 0.14500 -3.02648 D63 -1.21993 -0.00014 0.00000 0.12845 0.12823 -1.09170 D64 0.88558 0.00009 0.00000 0.13525 0.13466 1.02024 D65 0.04561 -0.00057 0.00000 -0.17414 -0.17349 -0.12788 D66 1.88080 -0.00035 0.00000 -0.08644 -0.08803 1.79277 D67 -1.76945 -0.00019 0.00000 -0.07609 -0.07664 -1.84608 D68 -1.82618 -0.00026 0.00000 -0.11863 -0.11677 -1.94295 D69 0.00900 -0.00004 0.00000 -0.03093 -0.03131 -0.02231 D70 -0.99388 -0.00015 0.00000 -0.07075 -0.07359 -1.06747 D71 2.64194 0.00013 0.00000 -0.02057 -0.01992 2.62202 D72 1.81888 -0.00025 0.00000 -0.12683 -0.12590 1.69297 D73 -2.62912 -0.00003 0.00000 -0.03913 -0.04044 -2.66956 D74 2.65118 -0.00015 0.00000 -0.07895 -0.08272 2.56846 D75 0.00382 0.00013 0.00000 -0.02878 -0.02905 -0.02523 D76 -1.95817 0.00057 0.00000 0.06289 0.06790 -1.89027 D77 1.18402 0.00051 0.00000 0.06675 0.07078 1.25480 D78 0.00193 0.00003 0.00000 0.03725 0.03665 0.03858 D79 -3.13907 -0.00003 0.00000 0.04111 0.03953 -3.09954 D80 2.67408 0.00006 0.00000 0.04273 0.04286 2.71693 D81 -0.46693 0.00001 0.00000 0.04659 0.04574 -0.42119 D82 1.92175 0.00027 0.00000 0.05934 0.05540 1.97716 D83 -1.23219 0.00034 0.00000 0.06721 0.06362 -1.16857 D84 -0.01711 0.00002 0.00000 0.01498 0.01595 -0.00116 D85 3.11213 0.00009 0.00000 0.02285 0.02417 3.13630 D86 1.50702 0.00031 0.00000 0.17566 0.17573 1.68275 D87 -1.64692 0.00038 0.00000 0.18354 0.18394 -1.46298 D88 -2.68310 -0.00023 0.00000 -0.00379 -0.00352 -2.68661 D89 0.44615 -0.00016 0.00000 0.00408 0.00469 0.45084 D90 -1.26846 -0.00031 0.00000 0.12151 0.12459 -1.14387 D91 -3.11568 0.00035 0.00000 0.20456 0.20391 -2.91177 D92 1.35060 -0.00023 0.00000 0.14612 0.13929 1.48989 D93 0.01829 -0.00001 0.00000 0.00855 0.00722 0.02551 D94 -3.11354 -0.00007 0.00000 0.00233 0.00073 -3.11281 D95 -0.01268 -0.00001 0.00000 -0.02781 -0.02656 -0.03924 D96 3.12845 0.00003 0.00000 -0.03086 -0.02886 3.09959 Item Value Threshold Converged? Maximum Force 0.003391 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.386458 0.001800 NO RMS Displacement 0.098221 0.001200 NO Predicted change in Energy=-2.809107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147758 -1.516413 1.310775 2 6 0 0.137417 -0.124610 1.311073 3 6 0 1.357523 0.549150 1.191606 4 6 0 2.586636 -0.036340 1.791848 5 6 0 2.608442 -1.562215 1.739809 6 6 0 1.369685 -2.159564 1.156283 7 6 0 1.553906 -1.533206 -0.876885 8 6 0 1.686520 -0.131906 -0.864175 9 6 0 3.118094 0.171411 -1.087120 10 6 0 2.898764 -2.103008 -1.139098 11 1 0 -0.790599 -2.084004 1.263476 12 1 0 -0.814021 0.422523 1.250876 13 1 0 1.378808 1.635877 1.006726 14 1 0 3.493473 0.390152 1.276573 15 1 0 2.642068 0.308937 2.862635 16 1 0 1.402579 -3.248302 0.986842 17 1 0 2.722590 -1.975762 2.782241 18 1 0 3.508757 -1.909748 1.161067 19 1 0 0.927442 0.597846 -1.146410 20 1 0 0.654903 -2.085927 -1.153560 21 8 0 3.822431 -1.043302 -1.228383 22 8 0 3.341050 -3.232810 -1.287369 23 8 0 3.778910 1.195728 -1.173192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391842 0.000000 3 C 2.396723 1.398887 0.000000 4 C 2.893125 2.497520 1.487886 0.000000 5 C 2.498226 2.890759 2.514595 1.526918 0.000000 6 C 1.389466 2.384006 2.708972 2.528437 1.493937 7 C 2.600652 2.962726 2.941671 3.229438 2.821343 8 C 3.002507 2.670482 2.190505 2.806029 3.110700 9 C 4.173912 3.837108 2.904289 2.934973 3.355106 10 C 3.730147 4.188369 3.852473 3.599859 2.943611 11 H 1.097684 2.168572 3.398984 3.984698 3.471691 12 H 2.165198 1.099188 2.176041 3.473856 3.986414 13 H 3.397773 2.175544 1.102546 2.207164 3.503884 14 H 3.850969 3.395479 2.143544 1.126835 2.193081 15 H 3.458577 2.978017 2.121343 1.126443 2.182448 16 H 2.163087 3.385736 3.803235 3.516635 2.205437 17 H 3.000995 3.503458 3.281571 2.181907 1.127260 18 H 3.387246 3.817742 3.267250 2.181250 1.125295 19 H 3.334030 2.680542 2.377743 3.433435 3.977674 20 H 2.579629 3.192018 3.596820 4.075270 3.530180 21 O 4.491589 4.568606 3.803686 3.415107 3.248569 22 O 4.460212 5.164889 4.937907 4.502016 3.534319 23 O 5.168275 4.601667 3.445787 3.425050 4.178734 6 7 8 9 10 6 C 0.000000 7 C 2.135424 0.000000 8 C 2.879936 1.407618 0.000000 9 C 3.677396 2.323058 1.480240 0.000000 10 C 2.758633 1.483938 2.330314 2.285561 0.000000 11 H 2.164261 3.221992 3.804432 5.088230 4.402741 12 H 3.383001 3.736218 3.321677 4.581573 5.086753 13 H 3.798397 3.690763 2.592299 3.090950 4.571005 14 H 3.320541 3.478305 2.849636 2.403290 3.522072 15 H 3.259462 4.308317 3.872535 3.980714 4.679448 16 H 1.102335 2.537308 3.635768 4.351867 2.840755 17 H 2.123176 3.866637 4.215400 4.442829 3.927356 18 H 2.153616 2.848943 3.253133 3.088396 2.387509 19 H 3.619570 2.237517 1.090135 2.232559 3.343767 20 H 2.419031 1.090989 2.228492 3.341751 2.243972 21 O 3.598422 2.347288 2.350619 1.411232 1.408584 22 O 3.318069 2.500208 3.540081 3.417387 1.222316 23 O 4.742237 3.533486 2.497239 1.222011 3.414305 11 12 13 14 15 11 H 0.000000 12 H 2.506668 0.000000 13 H 4.313903 2.518002 0.000000 14 H 4.947210 4.307693 2.469101 0.000000 15 H 4.479585 3.815131 2.607872 1.801965 0.000000 16 H 2.498429 4.296276 4.884277 4.206438 4.208192 17 H 3.828951 4.539215 4.242893 2.908409 2.287530 18 H 4.304104 4.912634 4.139078 2.302849 2.927294 19 H 3.993937 2.968234 2.432537 3.535322 4.369881 20 H 2.816300 3.772449 4.363794 4.482632 5.080750 21 O 5.345322 5.458210 4.259696 2.904790 4.467464 22 O 4.989699 6.088413 5.728646 4.441046 5.500462 23 O 6.129797 5.250616 3.272043 2.594566 4.285640 16 17 18 19 20 16 H 0.000000 17 H 2.566173 0.000000 18 H 2.501612 1.802948 0.000000 19 H 4.423728 5.027953 4.275005 0.000000 20 H 2.547833 4.447246 3.678725 2.697586 0.000000 21 O 3.952838 4.261952 2.560974 3.328822 3.335551 22 O 2.988302 4.303997 2.788092 4.529824 2.923805 23 O 5.482891 5.178765 3.894320 2.913598 4.530901 21 22 23 21 O 0.000000 22 O 2.242577 0.000000 23 O 2.240133 4.451597 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.225474 0.929546 -0.569006 2 6 0 2.374930 -0.445292 -0.726183 3 6 0 1.527827 -1.292775 -0.004328 4 6 0 1.068769 -0.896168 1.354265 5 6 0 0.860237 0.609544 1.498567 6 6 0 1.217132 1.384100 0.271972 7 6 0 -0.321059 0.736948 -1.060394 8 6 0 -0.258766 -0.668506 -1.107364 9 6 0 -1.362601 -1.181072 -0.264788 10 6 0 -1.483703 1.100692 -0.213032 11 1 0 2.770808 1.630169 -1.214490 12 1 0 3.033682 -0.845096 -1.510030 13 1 0 1.490095 -2.370649 -0.233174 14 1 0 0.121757 -1.452681 1.605696 15 1 0 1.844253 -1.245647 2.092753 16 1 0 0.960443 2.455852 0.296461 17 1 0 1.497685 1.001753 2.341507 18 1 0 -0.207537 0.819432 1.785090 19 1 0 0.126622 -1.277509 -1.925279 20 1 0 0.032418 1.416980 -1.836839 21 8 0 -2.067991 -0.084435 0.275016 22 8 0 -2.007424 2.152269 0.124545 23 8 0 -1.769543 -2.292172 0.040445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2224595 0.8830587 0.6739727 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8504592784 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998052 -0.046415 0.001610 -0.041652 Ang= -7.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.494143670639E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9990 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 -0.004739543 0.001066077 0.000924860 2 6 0.003342243 0.007883220 -0.000025595 3 6 -0.004092638 -0.003291179 -0.000112463 4 6 0.000488059 -0.002333456 -0.000784368 5 6 -0.000102840 0.001917100 0.000064410 6 6 0.008463085 -0.004157429 0.001918533 7 6 -0.004359420 -0.002741184 0.001234817 8 6 -0.005820648 0.004531370 0.001473682 9 6 0.004993651 0.001853873 -0.000149170 10 6 0.003463573 -0.002389388 -0.001300327 11 1 -0.001760515 -0.000430451 0.000124556 12 1 -0.000021466 0.000572533 0.000115248 13 1 -0.000133036 -0.000689942 -0.000108763 14 1 -0.000235861 -0.001948079 0.001664902 15 1 -0.000190431 -0.001168619 -0.000403393 16 1 0.000627702 -0.000778895 -0.000391662 17 1 -0.000303166 0.001424633 -0.000995978 18 1 -0.000180193 0.000312578 0.001213158 19 1 -0.002214615 0.000177097 -0.001779539 20 1 -0.001350908 -0.000838391 -0.001429879 21 8 0.005202906 -0.000328277 -0.001890381 22 8 -0.000489835 0.004850232 0.000695484 23 8 -0.000586106 -0.003493425 -0.000058132 ------------------------------------------------------------------- Cartesian Forces: Max 0.008463085 RMS 0.002578600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007583680 RMS 0.001405952 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07038 0.00095 0.00368 0.00789 0.01211 Eigenvalues --- 0.01327 0.01737 0.01824 0.01939 0.02292 Eigenvalues --- 0.02709 0.03016 0.03500 0.03673 0.03897 Eigenvalues --- 0.03961 0.04391 0.04925 0.04996 0.05616 Eigenvalues --- 0.05894 0.06818 0.06902 0.07205 0.07330 Eigenvalues --- 0.08028 0.08635 0.08958 0.09041 0.10253 Eigenvalues --- 0.10760 0.11330 0.11651 0.13890 0.15714 Eigenvalues --- 0.16052 0.18619 0.21741 0.24998 0.25161 Eigenvalues --- 0.26817 0.29913 0.30431 0.31348 0.31384 Eigenvalues --- 0.31566 0.32027 0.32732 0.32757 0.33188 Eigenvalues --- 0.33394 0.33575 0.34099 0.34117 0.34301 Eigenvalues --- 0.34757 0.41388 0.42849 0.47970 0.54666 Eigenvalues --- 0.60559 0.97215 1.015021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D89 D8 1 0.49362 0.47378 0.17276 -0.16101 -0.15158 D5 D67 R17 D73 D17 1 -0.14290 0.14203 -0.14193 -0.14122 -0.13024 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03296 0.10457 -0.00031 -0.07038 2 R2 0.05543 -0.10507 -0.00028 0.00095 3 R3 -0.00230 0.00387 0.00101 0.00368 4 R4 0.05399 -0.10112 0.00180 0.00789 5 R5 -0.00270 0.00083 0.00056 0.01211 6 R6 0.02871 -0.02374 0.00167 0.01327 7 R7 -0.35100 0.49362 0.00063 0.01737 8 R8 0.00710 -0.00234 0.00078 0.01824 9 R9 0.00385 -0.00234 -0.00030 0.01939 10 R10 0.01173 -0.00215 0.00054 0.02292 11 R11 -0.00263 0.00040 0.00065 0.02709 12 R12 0.02890 -0.02588 0.00001 0.03016 13 R13 -0.00328 0.00470 0.00015 0.03500 14 R14 -0.00168 -0.00597 -0.00078 0.03673 15 R15 -0.32273 0.47378 -0.00002 0.03897 16 R16 0.00716 -0.00295 0.00000 0.03961 17 R17 0.07167 -0.14193 -0.00006 0.04391 18 R18 0.00491 -0.01336 0.00131 0.04925 19 R19 0.01458 -0.00928 0.00049 0.04996 20 R20 0.00538 -0.02612 0.00022 0.05616 21 R21 0.19943 0.09572 -0.00019 0.05894 22 R22 0.01480 -0.01246 -0.00099 0.06818 23 R23 -0.00253 -0.02166 -0.00027 0.06902 24 R24 0.00075 -0.01581 -0.00010 0.07205 25 R25 -0.00145 -0.02313 0.00019 0.07330 26 R26 0.00064 -0.01529 0.00108 0.08028 27 A1 -0.01873 0.00974 -0.00079 0.08635 28 A2 0.02763 -0.03132 -0.00139 0.08958 29 A3 -0.00474 0.02073 0.00034 0.09041 30 A4 -0.01870 0.01669 0.00043 0.10253 31 A5 0.02763 -0.03439 0.00103 0.10760 32 A6 -0.00523 0.01682 -0.00007 0.11330 33 A7 -0.04052 0.03582 -0.00041 0.11651 34 A8 0.02646 -0.02025 -0.00023 0.13890 35 A9 -0.01873 0.01539 0.00078 0.15714 36 A10 0.10258 -0.07586 0.00042 0.16052 37 A11 -0.00412 0.00351 -0.00293 0.18619 38 A12 0.03650 -0.04678 -0.00577 0.21741 39 A13 -0.02837 0.01952 -0.00005 0.24998 40 A14 0.01095 0.02173 -0.00327 0.25161 41 A15 0.00671 -0.02899 -0.00486 0.26817 42 A16 0.00968 0.00851 0.00015 0.29913 43 A17 0.00571 -0.01787 -0.00425 0.30431 44 A18 -0.00324 -0.00543 -0.00138 0.31348 45 A19 -0.00892 0.01552 -0.00086 0.31384 46 A20 0.00137 -0.02125 -0.00242 0.31566 47 A21 0.00194 0.01030 0.00140 0.32027 48 A22 0.00281 -0.01831 0.00101 0.32732 49 A23 -0.00182 0.00333 0.00084 0.32757 50 A24 0.00560 0.00930 -0.00420 0.33188 51 A25 -0.04279 0.04322 -0.00154 0.33394 52 A26 0.04418 -0.03509 0.00019 0.33575 53 A27 -0.01670 0.00961 -0.00516 0.34099 54 A28 0.08408 -0.09060 -0.00594 0.34117 55 A29 -0.00503 0.01420 0.00369 0.34301 56 A30 0.02634 -0.03586 -0.00206 0.34757 57 A31 -0.01454 0.02490 -0.00065 0.41388 58 A32 0.03219 -0.04134 -0.00301 0.42849 59 A33 0.14783 -0.10746 -0.00773 0.47970 60 A34 -0.01353 0.01429 0.00334 0.54666 61 A35 -0.04935 0.04199 0.00389 0.60559 62 A36 -0.02475 0.00787 0.00071 0.97215 63 A37 0.03293 -0.04525 -0.00495 1.01502 64 A38 -0.00094 -0.03257 0.000001000.00000 65 A39 0.13423 -0.08594 0.000001000.00000 66 A40 -0.01089 0.01985 0.000001000.00000 67 A41 -0.00464 -0.01141 0.000001000.00000 68 A42 -0.06039 0.03761 0.000001000.00000 69 A43 0.01699 -0.01124 0.000001000.00000 70 A44 -0.01726 0.02673 0.000001000.00000 71 A45 0.13325 -0.10050 0.000001000.00000 72 A46 0.00762 -0.00717 0.000001000.00000 73 A47 0.00232 0.00180 0.000001000.00000 74 A48 -0.00996 0.00526 0.000001000.00000 75 A49 0.00917 -0.00848 0.000001000.00000 76 A50 0.00209 0.00429 0.000001000.00000 77 A51 -0.01127 0.00419 0.000001000.00000 78 A52 -0.11552 0.07237 0.000001000.00000 79 A53 0.00802 -0.01643 0.000001000.00000 80 D1 -0.00975 0.02021 0.000001000.00000 81 D2 0.01542 0.01569 0.000001000.00000 82 D3 -0.03566 0.02342 0.000001000.00000 83 D4 -0.01049 0.01890 0.000001000.00000 84 D5 0.14389 -0.14290 0.000001000.00000 85 D6 0.02675 -0.02372 0.000001000.00000 86 D7 -0.02772 0.03754 0.000001000.00000 87 D8 0.17316 -0.15158 0.000001000.00000 88 D9 0.05602 -0.03240 0.000001000.00000 89 D10 0.00155 0.02886 0.000001000.00000 90 D11 -0.15094 0.12079 0.000001000.00000 91 D12 -0.02270 0.02655 0.000001000.00000 92 D13 0.03287 -0.03790 0.000001000.00000 93 D14 -0.17936 0.13023 0.000001000.00000 94 D15 -0.05112 0.03600 0.000001000.00000 95 D16 0.00445 -0.02846 0.000001000.00000 96 D17 0.16377 -0.13024 0.000001000.00000 97 D18 0.16447 -0.08930 0.000001000.00000 98 D19 0.16989 -0.10004 0.000001000.00000 99 D20 0.08028 -0.06899 0.000001000.00000 100 D21 0.08099 -0.02805 0.000001000.00000 101 D22 0.08640 -0.03879 0.000001000.00000 102 D23 -0.01514 0.02405 0.000001000.00000 103 D24 -0.01444 0.06499 0.000001000.00000 104 D25 -0.00902 0.05425 0.000001000.00000 105 D26 -0.02582 0.00304 0.000001000.00000 106 D27 -0.02585 0.01262 0.000001000.00000 107 D28 -0.03806 0.00599 0.000001000.00000 108 D29 -0.04663 0.02428 0.000001000.00000 109 D30 -0.04666 0.03386 0.000001000.00000 110 D31 -0.05887 0.02722 0.000001000.00000 111 D32 -0.01815 -0.00085 0.000001000.00000 112 D33 -0.01818 0.00873 0.000001000.00000 113 D34 -0.03039 0.00210 0.000001000.00000 114 D35 -0.03051 0.01082 0.000001000.00000 115 D36 -0.02912 0.03905 0.000001000.00000 116 D37 -0.03781 0.03414 0.000001000.00000 117 D38 -0.03156 -0.03802 0.000001000.00000 118 D39 -0.03018 -0.00979 0.000001000.00000 119 D40 -0.03886 -0.01470 0.000001000.00000 120 D41 -0.03678 -0.02567 0.000001000.00000 121 D42 -0.03539 0.00256 0.000001000.00000 122 D43 -0.04408 -0.00235 0.000001000.00000 123 D44 0.05444 -0.07080 0.000001000.00000 124 D45 0.03276 -0.02475 0.000001000.00000 125 D46 0.04292 -0.04474 0.000001000.00000 126 D47 -0.11661 0.11774 0.000001000.00000 127 D48 -0.02435 0.03238 0.000001000.00000 128 D49 0.04976 -0.05333 0.000001000.00000 129 D50 -0.11856 0.08786 0.000001000.00000 130 D51 -0.02629 0.00250 0.000001000.00000 131 D52 0.04781 -0.08321 0.000001000.00000 132 D53 -0.11135 0.09058 0.000001000.00000 133 D54 -0.01909 0.00522 0.000001000.00000 134 D55 0.05502 -0.08049 0.000001000.00000 135 D56 -0.02032 0.00628 0.000001000.00000 136 D57 -0.02654 0.01256 0.000001000.00000 137 D58 -0.02300 -0.00220 0.000001000.00000 138 D59 -0.00108 -0.01455 0.000001000.00000 139 D60 -0.00730 -0.00827 0.000001000.00000 140 D61 -0.00376 -0.02303 0.000001000.00000 141 D62 -0.02517 0.00434 0.000001000.00000 142 D63 -0.03139 0.01061 0.000001000.00000 143 D64 -0.02785 -0.00414 0.000001000.00000 144 D65 0.01927 0.00846 0.000001000.00000 145 D66 0.02788 -0.03976 0.000001000.00000 146 D67 -0.15834 0.14203 0.000001000.00000 147 D68 -0.00565 0.03919 0.000001000.00000 148 D69 0.00296 -0.00903 0.000001000.00000 149 D70 -0.01268 0.00280 0.000001000.00000 150 D71 -0.18326 0.17276 0.000001000.00000 151 D72 0.17923 -0.09300 0.000001000.00000 152 D73 0.18784 -0.14122 0.000001000.00000 153 D74 0.17220 -0.12940 0.000001000.00000 154 D75 0.00162 0.04057 0.000001000.00000 155 D76 -0.00092 -0.04408 0.000001000.00000 156 D77 0.00299 -0.04410 0.000001000.00000 157 D78 -0.00778 -0.02935 0.000001000.00000 158 D79 -0.00387 -0.02937 0.000001000.00000 159 D80 -0.18958 0.10594 0.000001000.00000 160 D81 -0.18567 0.10593 0.000001000.00000 161 D82 0.03509 -0.01248 0.000001000.00000 162 D83 0.03005 -0.04733 0.000001000.00000 163 D84 0.00299 0.04446 0.000001000.00000 164 D85 -0.00205 0.00960 0.000001000.00000 165 D86 0.00801 0.01595 0.000001000.00000 166 D87 0.00297 -0.01891 0.000001000.00000 167 D88 0.18861 -0.12615 0.000001000.00000 168 D89 0.18358 -0.16101 0.000001000.00000 169 D90 -0.01997 0.03113 0.000001000.00000 170 D91 -0.01204 0.00212 0.000001000.00000 171 D92 0.06613 -0.07479 0.000001000.00000 172 D93 -0.00779 -0.06326 0.000001000.00000 173 D94 -0.00382 -0.03567 0.000001000.00000 174 D95 0.00912 0.05813 0.000001000.00000 175 D96 0.00604 0.05815 0.000001000.00000 RFO step: Lambda0=1.378096340D-06 Lambda=-1.89543078D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03148471 RMS(Int)= 0.00044019 Iteration 2 RMS(Cart)= 0.00054718 RMS(Int)= 0.00019022 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00019022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63020 0.00384 0.00000 0.01107 0.01112 2.64132 R2 2.62571 0.00758 0.00000 0.01596 0.01601 2.64172 R3 2.07432 0.00172 0.00000 0.00490 0.00490 2.07922 R4 2.64351 -0.00480 0.00000 -0.01457 -0.01458 2.62893 R5 2.07716 0.00030 0.00000 0.00045 0.00045 2.07762 R6 2.81170 0.00135 0.00000 0.00194 0.00232 2.81402 R7 4.13945 0.00056 0.00000 -0.02755 -0.02783 4.11162 R8 2.08351 -0.00066 0.00000 -0.00188 -0.00188 2.08163 R9 2.88546 -0.00365 0.00000 -0.01461 -0.01472 2.87073 R10 2.12941 -0.00129 0.00000 -0.00668 -0.00641 2.12300 R11 2.12867 -0.00075 0.00000 -0.00116 -0.00116 2.12751 R12 2.82313 -0.00141 0.00000 -0.00852 -0.00850 2.81463 R13 2.13021 -0.00147 0.00000 -0.00388 -0.00388 2.12634 R14 2.12650 -0.00086 0.00000 -0.00329 -0.00329 2.12321 R15 4.03537 0.00185 0.00000 0.06775 0.06781 4.10318 R16 2.08311 0.00085 0.00000 0.00112 0.00112 2.08423 R17 2.66001 0.00284 0.00000 0.00663 0.00667 2.66669 R18 2.80424 0.00501 0.00000 0.01270 0.01270 2.81693 R19 2.06167 0.00190 0.00000 0.00511 0.00511 2.06678 R20 2.79725 0.00674 0.00000 0.02217 0.02216 2.81940 R21 5.38503 0.00040 0.00000 0.10701 0.10685 5.49188 R22 2.06006 0.00212 0.00000 0.00661 0.00661 2.06666 R23 2.66684 0.00041 0.00000 -0.00305 -0.00304 2.66380 R24 2.30927 -0.00324 0.00000 -0.00403 -0.00403 2.30524 R25 2.66184 0.00077 0.00000 0.00057 0.00059 2.66243 R26 2.30984 -0.00474 0.00000 -0.00538 -0.00538 2.30446 A1 2.05943 -0.00145 0.00000 0.00119 0.00120 2.06063 A2 2.10682 0.00018 0.00000 -0.00649 -0.00652 2.10030 A3 2.10324 0.00131 0.00000 0.00588 0.00590 2.10914 A4 2.06591 -0.00009 0.00000 -0.00450 -0.00455 2.06135 A5 2.09921 0.00059 0.00000 0.00283 0.00286 2.10207 A6 2.10661 -0.00046 0.00000 0.00140 0.00141 2.10802 A7 2.09039 0.00046 0.00000 -0.00385 -0.00394 2.08645 A8 1.63223 0.00107 0.00000 -0.00099 -0.00113 1.63110 A9 2.10121 -0.00105 0.00000 -0.00086 -0.00093 2.10028 A10 1.70338 -0.00023 0.00000 0.03155 0.03155 1.73492 A11 2.02590 0.00040 0.00000 -0.00033 -0.00025 2.02565 A12 1.71750 -0.00037 0.00000 -0.01711 -0.01704 1.70046 A13 1.97282 0.00161 0.00000 0.00760 0.00763 1.98045 A14 1.90857 0.00021 0.00000 0.01904 0.01926 1.92783 A15 1.87918 -0.00034 0.00000 -0.00876 -0.00895 1.87023 A16 1.92960 -0.00111 0.00000 -0.00594 -0.00648 1.92312 A17 1.91559 -0.00076 0.00000 -0.01339 -0.01322 1.90237 A18 1.85362 0.00033 0.00000 0.00098 0.00103 1.85464 A19 1.98345 0.00041 0.00000 0.00038 0.00039 1.98385 A20 1.91404 -0.00063 0.00000 -0.01123 -0.01116 1.90288 A21 1.91514 -0.00037 0.00000 0.00431 0.00418 1.91932 A22 1.87390 0.00027 0.00000 0.00026 0.00026 1.87416 A23 1.91669 0.00028 0.00000 0.00770 0.00763 1.92432 A24 1.85593 0.00003 0.00000 -0.00180 -0.00179 1.85414 A25 2.09520 -0.00115 0.00000 -0.00442 -0.00444 2.09076 A26 1.61677 -0.00083 0.00000 -0.01267 -0.01268 1.60409 A27 2.09497 0.00114 0.00000 0.01297 0.01286 2.10783 A28 1.75491 0.00077 0.00000 -0.00567 -0.00599 1.74892 A29 2.01552 0.00002 0.00000 0.00178 0.00160 2.01712 A30 1.71204 0.00007 0.00000 -0.00603 -0.00573 1.70631 A31 1.86662 -0.00041 0.00000 0.00535 0.00505 1.87167 A32 1.70499 0.00045 0.00000 0.01543 0.01537 1.72036 A33 1.59256 0.00064 0.00000 -0.01273 -0.01248 1.58008 A34 1.87389 -0.00156 0.00000 -0.00716 -0.00712 1.86676 A35 2.19478 0.00054 0.00000 0.00186 0.00182 2.19660 A36 2.10302 0.00072 0.00000 0.00270 0.00275 2.10577 A37 1.87952 -0.00017 0.00000 -0.00414 -0.00485 1.87467 A38 1.79558 0.00094 0.00000 -0.02808 -0.02829 1.76729 A39 1.50101 0.00007 0.00000 0.04401 0.04466 1.54567 A40 1.86894 -0.00171 0.00000 -0.00619 -0.00627 1.86267 A41 1.82234 -0.00138 0.00000 -0.04443 -0.04420 1.77814 A42 2.21239 0.00074 0.00000 -0.00932 -0.00949 2.20290 A43 1.00315 0.00092 0.00000 -0.00630 -0.00573 0.99742 A44 2.09123 0.00069 0.00000 0.00752 0.00762 2.09885 A45 2.10993 0.00062 0.00000 0.06082 0.06054 2.17047 A46 1.89799 0.00243 0.00000 0.01044 0.01030 1.90829 A47 2.35372 0.00043 0.00000 0.00062 0.00069 2.35440 A48 2.03147 -0.00286 0.00000 -0.01106 -0.01099 2.02049 A49 1.89295 0.00300 0.00000 0.01436 0.01423 1.90718 A50 2.35221 -0.00001 0.00000 0.00020 0.00025 2.35246 A51 2.03803 -0.00298 0.00000 -0.01454 -0.01449 2.02354 A52 1.33243 0.00032 0.00000 -0.02428 -0.02466 1.30777 A53 1.89013 -0.00215 0.00000 -0.01058 -0.01074 1.87939 D1 -0.02882 0.00007 0.00000 0.01259 0.01274 -0.01608 D2 2.95187 0.00038 0.00000 0.01087 0.01089 2.96275 D3 -2.99426 -0.00026 0.00000 0.00823 0.00844 -2.98582 D4 -0.01357 0.00005 0.00000 0.00651 0.00659 -0.00698 D5 0.60467 -0.00018 0.00000 -0.00774 -0.00773 0.59694 D6 -1.20677 -0.00036 0.00000 0.00742 0.00768 -1.19910 D7 -2.96810 -0.00013 0.00000 0.01997 0.02011 -2.94799 D8 -2.71270 0.00003 0.00000 -0.00469 -0.00472 -2.71742 D9 1.75904 -0.00015 0.00000 0.01047 0.01069 1.76973 D10 -0.00228 0.00008 0.00000 0.02302 0.02312 0.02084 D11 -0.58813 0.00017 0.00000 -0.01167 -0.01168 -0.59981 D12 1.17156 0.00061 0.00000 0.02382 0.02368 1.19524 D13 2.94970 0.00063 0.00000 0.00296 0.00284 2.95253 D14 2.71509 -0.00025 0.00000 -0.01008 -0.00996 2.70512 D15 -1.80842 0.00019 0.00000 0.02542 0.02540 -1.78302 D16 -0.03028 0.00021 0.00000 0.00456 0.00456 -0.02572 D17 0.59792 0.00109 0.00000 0.01155 0.01152 0.60944 D18 2.75560 0.00095 0.00000 0.02339 0.02325 2.77885 D19 -1.52080 0.00126 0.00000 0.02965 0.02951 -1.49128 D20 -1.12106 -0.00012 0.00000 -0.00531 -0.00513 -1.12619 D21 1.03661 -0.00027 0.00000 0.00653 0.00660 1.04322 D22 3.04340 0.00005 0.00000 0.01279 0.01286 3.05627 D23 -2.92337 0.00033 0.00000 -0.00254 -0.00250 -2.92587 D24 -0.76569 0.00018 0.00000 0.00929 0.00923 -0.75646 D25 1.24110 0.00050 0.00000 0.01556 0.01549 1.25659 D26 -0.91544 -0.00192 0.00000 -0.05252 -0.05266 -0.96810 D27 -2.88600 -0.00037 0.00000 -0.03159 -0.03181 -2.91780 D28 1.30815 -0.00114 0.00000 -0.04774 -0.04747 1.26068 D29 1.19062 -0.00128 0.00000 -0.05189 -0.05190 1.13873 D30 -0.77993 0.00027 0.00000 -0.03096 -0.03104 -0.81098 D31 -2.86897 -0.00050 0.00000 -0.04711 -0.04671 -2.91568 D32 -3.03477 -0.00101 0.00000 -0.04866 -0.04883 -3.08360 D33 1.27786 0.00054 0.00000 -0.02772 -0.02797 1.24988 D34 -0.81118 -0.00023 0.00000 -0.04388 -0.04364 -0.85482 D35 -0.04594 0.00025 0.00000 -0.00282 -0.00267 -0.04861 D36 -2.14320 0.00008 0.00000 0.00461 0.00463 -2.13856 D37 2.10745 0.00063 0.00000 0.01080 0.01083 2.11829 D38 -2.19199 -0.00035 0.00000 -0.02871 -0.02858 -2.22058 D39 1.99394 -0.00052 0.00000 -0.02128 -0.02128 1.97266 D40 -0.03860 0.00003 0.00000 -0.01509 -0.01507 -0.05368 D41 2.05209 0.00035 0.00000 -0.01833 -0.01827 2.03382 D42 -0.04517 0.00019 0.00000 -0.01089 -0.01096 -0.05613 D43 -2.07770 0.00073 0.00000 -0.00471 -0.00476 -2.08246 D44 -0.74081 0.00013 0.00000 0.01918 0.01877 -0.72203 D45 1.44217 0.00156 0.00000 0.03816 0.03774 1.47990 D46 -2.76395 0.00025 0.00000 0.01951 0.01912 -2.74484 D47 -0.54102 0.00026 0.00000 0.00429 0.00416 -0.53686 D48 1.19221 -0.00057 0.00000 -0.01553 -0.01575 1.17646 D49 3.01298 -0.00007 0.00000 -0.02496 -0.02508 2.98790 D50 1.57878 -0.00008 0.00000 -0.00946 -0.00947 1.56931 D51 -2.97117 -0.00092 0.00000 -0.02928 -0.02938 -3.00056 D52 -1.15041 -0.00042 0.00000 -0.03872 -0.03870 -1.18911 D53 -2.69357 0.00024 0.00000 -0.00748 -0.00749 -2.70106 D54 -0.96034 -0.00060 0.00000 -0.02730 -0.02740 -0.98774 D55 0.86043 -0.00010 0.00000 -0.03674 -0.03673 0.82370 D56 1.14768 -0.00027 0.00000 -0.04180 -0.04190 1.10578 D57 3.08247 -0.00188 0.00000 -0.04230 -0.04234 3.04013 D58 -1.08878 -0.00100 0.00000 -0.04009 -0.04015 -1.12893 D59 -0.96811 0.00099 0.00000 -0.03319 -0.03338 -1.00149 D60 0.96668 -0.00062 0.00000 -0.03369 -0.03382 0.93286 D61 3.07861 0.00026 0.00000 -0.03148 -0.03163 3.04699 D62 -3.02648 0.00075 0.00000 -0.03187 -0.03192 -3.05840 D63 -1.09170 -0.00087 0.00000 -0.03236 -0.03236 -1.12406 D64 1.02024 0.00002 0.00000 -0.03015 -0.03017 0.99007 D65 -0.12788 -0.00063 0.00000 0.04649 0.04664 -0.08123 D66 1.79277 -0.00040 0.00000 0.00986 0.00973 1.80251 D67 -1.84608 -0.00090 0.00000 -0.00430 -0.00425 -1.85033 D68 -1.94295 -0.00036 0.00000 0.02990 0.03026 -1.91270 D69 -0.02231 -0.00013 0.00000 -0.00673 -0.00665 -0.02896 D70 -1.06747 -0.00061 0.00000 0.00981 0.00944 -1.05803 D71 2.62202 -0.00064 0.00000 -0.02089 -0.02064 2.60139 D72 1.69297 0.00015 0.00000 0.03489 0.03510 1.72807 D73 -2.66956 0.00038 0.00000 -0.00174 -0.00181 -2.67138 D74 2.56846 -0.00010 0.00000 0.01479 0.01428 2.58274 D75 -0.02523 -0.00012 0.00000 -0.01591 -0.01580 -0.04103 D76 -1.89027 0.00064 0.00000 -0.02078 -0.02045 -1.91072 D77 1.25480 0.00055 0.00000 -0.02916 -0.02892 1.22588 D78 0.03858 -0.00003 0.00000 -0.01094 -0.01100 0.02757 D79 -3.09954 -0.00012 0.00000 -0.01931 -0.01947 -3.11902 D80 2.71693 -0.00053 0.00000 -0.01568 -0.01565 2.70128 D81 -0.42119 -0.00062 0.00000 -0.02406 -0.02411 -0.44530 D82 1.97716 -0.00007 0.00000 0.00353 0.00328 1.98044 D83 -1.16857 -0.00038 0.00000 0.00309 0.00276 -1.16581 D84 -0.00116 0.00036 0.00000 0.02268 0.02277 0.02161 D85 3.13630 0.00005 0.00000 0.02224 0.02225 -3.12464 D86 1.68275 -0.00006 0.00000 -0.02880 -0.02845 1.65431 D87 -1.46298 -0.00037 0.00000 -0.02924 -0.02897 -1.49194 D88 -2.68661 0.00074 0.00000 0.04101 0.04123 -2.64539 D89 0.45084 0.00043 0.00000 0.04057 0.04071 0.49155 D90 -1.14387 -0.00090 0.00000 -0.03968 -0.03925 -1.18312 D91 -2.91177 0.00019 0.00000 -0.05805 -0.05800 -2.96977 D92 1.48989 -0.00078 0.00000 -0.03581 -0.03635 1.45353 D93 0.02551 -0.00043 0.00000 -0.02987 -0.02982 -0.00431 D94 -3.11281 -0.00019 0.00000 -0.02955 -0.02944 3.14094 D95 -0.03924 0.00029 0.00000 0.02533 0.02535 -0.01389 D96 3.09959 0.00037 0.00000 0.03201 0.03205 3.13164 Item Value Threshold Converged? Maximum Force 0.007584 0.000450 NO RMS Force 0.001406 0.000300 NO Maximum Displacement 0.115783 0.001800 NO RMS Displacement 0.031513 0.001200 NO Predicted change in Energy=-1.041547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140989 -1.503662 1.322931 2 6 0 0.154294 -0.106090 1.307027 3 6 0 1.381025 0.536182 1.172957 4 6 0 2.596144 -0.065757 1.788276 5 6 0 2.599411 -1.584622 1.760269 6 6 0 1.359423 -2.174623 1.183424 7 6 0 1.556045 -1.538445 -0.883263 8 6 0 1.654550 -0.130741 -0.879943 9 6 0 3.092071 0.199561 -1.104427 10 6 0 2.923193 -2.069319 -1.149975 11 1 0 -0.812564 -2.050893 1.279515 12 1 0 -0.786581 0.459223 1.244432 13 1 0 1.423480 1.619448 0.977649 14 1 0 3.524036 0.333052 1.296246 15 1 0 2.632920 0.281139 2.858700 16 1 0 1.387277 -3.263083 1.007569 17 1 0 2.697314 -1.970711 2.812620 18 1 0 3.502175 -1.956203 1.204102 19 1 0 0.873731 0.572356 -1.183267 20 1 0 0.669724 -2.117974 -1.156652 21 8 0 3.825315 -0.993398 -1.266421 22 8 0 3.402320 -3.183411 -1.277799 23 8 0 3.736843 1.232477 -1.178332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397726 0.000000 3 C 2.391892 1.391170 0.000000 4 C 2.883037 2.489148 1.489116 0.000000 5 C 2.498331 2.893109 2.515396 1.519127 0.000000 6 C 1.397939 2.397174 2.710912 2.518460 1.489436 7 C 2.621237 2.968824 2.926218 3.223001 2.842359 8 C 3.004735 2.652209 2.175776 2.830233 3.158679 9 C 4.183529 3.813012 2.868357 2.946874 3.410646 10 C 3.765088 4.190218 3.816141 3.571350 2.968044 11 H 1.100277 2.172057 3.393544 3.977297 3.477083 12 H 2.172433 1.099428 2.170148 3.466150 3.988525 13 H 3.393791 2.167211 1.101550 2.207300 3.501625 14 H 3.849576 3.398252 2.156145 1.123444 2.178927 15 H 3.428385 2.949783 2.115188 1.125831 2.165350 16 H 2.179048 3.402430 3.802869 3.506246 2.202965 17 H 2.995348 3.494364 3.271946 2.165264 1.125208 18 H 3.393595 3.826463 3.272955 2.176221 1.123556 19 H 3.335834 2.679448 2.410486 3.493417 4.036698 20 H 2.608691 3.222275 3.602440 4.073732 3.537878 21 O 4.532039 4.570158 3.776869 3.420899 3.318620 22 O 4.496847 5.167292 4.891545 4.446403 3.525712 23 O 5.164585 4.561077 3.400480 3.433274 4.226722 6 7 8 9 10 6 C 0.000000 7 C 2.171308 0.000000 8 C 2.919253 1.411150 0.000000 9 C 3.724658 2.330011 1.491965 0.000000 10 C 2.810910 1.490656 2.332479 2.275612 0.000000 11 H 2.177630 3.248156 3.799591 5.098420 4.456303 12 H 3.397970 3.742413 3.289399 4.541861 5.088136 13 H 3.800187 3.667813 2.562655 3.022468 4.514745 14 H 3.314621 3.482205 2.906180 2.442876 3.480861 15 H 3.234055 4.298003 3.886426 3.990470 4.656005 16 H 1.102926 2.564782 3.666839 4.399631 2.905015 17 H 2.117974 3.892160 4.255335 4.495462 3.970253 18 H 2.153955 2.884274 3.330056 3.185092 2.426870 19 H 3.658280 2.238534 1.093631 2.250827 3.343628 20 H 2.440256 1.093691 2.235072 3.352829 2.254004 21 O 3.671193 2.365053 2.367650 1.409624 1.408897 22 O 3.353908 2.504058 3.540026 3.401589 1.219469 23 O 4.778948 3.538496 2.506660 1.219881 3.400689 11 12 13 14 15 11 H 0.000000 12 H 2.510496 0.000000 13 H 4.308412 2.510311 0.000000 14 H 4.948694 4.312774 2.483678 0.000000 15 H 4.450119 3.785573 2.606179 1.799457 0.000000 16 H 2.526392 4.317097 4.882757 4.193002 4.188057 17 H 3.830938 4.527839 4.228359 2.879268 2.253242 18 H 4.316437 4.922330 4.142165 2.291213 2.915304 19 H 3.973703 2.943324 2.463368 3.637219 4.417810 20 H 2.852470 3.811558 4.369406 4.491251 5.072764 21 O 5.395369 5.448309 4.199003 2.901293 4.479160 22 O 5.058429 6.097321 5.663065 4.359591 5.450294 23 O 6.125246 5.189323 3.185852 2.641550 4.292006 16 17 18 19 20 16 H 0.000000 17 H 2.577718 0.000000 18 H 2.493864 1.798706 0.000000 19 H 4.446806 5.075408 4.359112 0.000000 20 H 2.551472 4.459589 3.690814 2.698185 0.000000 21 O 4.033179 4.343513 2.671123 3.342207 3.351788 22 O 3.047894 4.324257 2.770531 4.528630 2.935459 23 O 5.523467 5.221948 3.987322 2.938230 4.542380 21 22 23 21 O 0.000000 22 O 2.230518 0.000000 23 O 2.229373 4.429657 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.263980 0.845976 -0.606650 2 6 0 2.345429 -0.545018 -0.716841 3 6 0 1.462158 -1.314739 0.033303 4 6 0 1.043728 -0.845989 1.383361 5 6 0 0.910074 0.663823 1.485099 6 6 0 1.286422 1.382853 0.236188 7 6 0 -0.311395 0.728908 -1.080595 8 6 0 -0.272948 -0.681260 -1.116528 9 6 0 -1.388105 -1.163342 -0.250513 10 6 0 -1.472599 1.110583 -0.227374 11 1 0 2.839123 1.491971 -1.286731 12 1 0 2.979228 -1.006553 -1.487572 13 1 0 1.369711 -2.396375 -0.153588 14 1 0 0.083696 -1.341773 1.691035 15 1 0 1.826687 -1.194624 2.113378 16 1 0 1.059444 2.462068 0.221351 17 1 0 1.584804 1.037440 2.304393 18 1 0 -0.136083 0.936690 1.790839 19 1 0 0.086348 -1.296942 -1.945907 20 1 0 0.047652 1.399788 -1.866195 21 8 0 -2.091100 -0.055609 0.265011 22 8 0 -1.972465 2.167065 0.120593 23 8 0 -1.804069 -2.259264 0.087183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2226844 0.8766157 0.6735645 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3156702111 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.012441 -0.002174 0.010720 Ang= 1.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.501377365283E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9989 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 0.002906418 -0.001927764 -0.000532016 2 6 -0.002130041 -0.002199624 0.000294956 3 6 0.002449336 0.001611115 -0.000250258 4 6 0.000129698 0.001663580 0.000165734 5 6 0.000057881 -0.001394210 -0.000297969 6 6 -0.004102250 0.001636469 0.000380601 7 6 0.002089969 0.001576664 -0.001618234 8 6 0.002060073 -0.001654271 -0.000262217 9 6 -0.002114527 -0.000184738 -0.000227135 10 6 -0.001851604 0.001088045 0.001565829 11 1 0.000766551 0.000110639 -0.000028715 12 1 -0.000185243 -0.000188765 -0.000064157 13 1 0.000422458 0.000470862 -0.000036199 14 1 0.000019563 0.000080015 -0.000526081 15 1 0.000160048 0.000483928 0.000469814 16 1 -0.000690219 0.000577827 -0.000149249 17 1 -0.000021586 -0.000512414 0.000624925 18 1 0.000249540 -0.000367161 -0.000445457 19 1 0.000570679 -0.000668633 0.000454968 20 1 0.001099174 0.000174854 0.000187527 21 8 -0.002515006 0.000328997 0.000797990 22 8 0.000400955 -0.002596572 -0.000394715 23 8 0.000228132 0.001891156 -0.000109941 ------------------------------------------------------------------- Cartesian Forces: Max 0.004102250 RMS 0.001245012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004016544 RMS 0.000690099 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 28 29 30 32 39 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07042 -0.00129 0.00197 0.00753 0.01224 Eigenvalues --- 0.01317 0.01747 0.01836 0.01941 0.02299 Eigenvalues --- 0.02734 0.03007 0.03449 0.03691 0.03912 Eigenvalues --- 0.03950 0.04353 0.04930 0.04994 0.05633 Eigenvalues --- 0.05889 0.06845 0.06955 0.07196 0.07302 Eigenvalues --- 0.08087 0.08646 0.08978 0.09048 0.10286 Eigenvalues --- 0.10813 0.11346 0.11575 0.13920 0.15724 Eigenvalues --- 0.16055 0.18654 0.21972 0.24997 0.25234 Eigenvalues --- 0.26936 0.29903 0.30547 0.31355 0.31390 Eigenvalues --- 0.31616 0.32061 0.32736 0.32761 0.33274 Eigenvalues --- 0.33350 0.33575 0.34107 0.34261 0.34572 Eigenvalues --- 0.34942 0.41370 0.42978 0.48243 0.54756 Eigenvalues --- 0.60595 0.97217 1.015891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D89 D8 1 0.49344 0.47659 0.16906 -0.15900 -0.15138 D5 D73 R17 D67 D17 1 -0.14254 -0.14231 -0.14131 0.13795 -0.12941 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03505 0.10453 0.00052 -0.07042 2 R2 0.05488 -0.10549 0.00119 -0.00129 3 R3 -0.00310 0.00384 -0.00022 0.00197 4 R4 0.05735 -0.10083 -0.00008 0.00753 5 R5 -0.00286 0.00081 -0.00013 0.01224 6 R6 0.03191 -0.02525 -0.00015 0.01317 7 R7 -0.35540 0.49344 0.00017 0.01747 8 R8 0.00762 -0.00239 -0.00014 0.01836 9 R9 0.00594 -0.00290 0.00007 0.01941 10 R10 0.01367 -0.00298 0.00002 0.02299 11 R11 -0.00259 0.00046 0.00024 0.02734 12 R12 0.02982 -0.02589 0.00017 0.03007 13 R13 -0.00283 0.00472 0.00025 0.03449 14 R14 -0.00126 -0.00615 0.00040 0.03691 15 R15 -0.34014 0.47659 0.00026 0.03912 16 R16 0.00724 -0.00314 0.00004 0.03950 17 R17 0.07251 -0.14131 -0.00025 0.04353 18 R18 0.00372 -0.01304 -0.00040 0.04930 19 R19 0.01423 -0.00914 -0.00011 0.04994 20 R20 0.00243 -0.02557 0.00009 0.05633 21 R21 0.17102 0.10900 0.00002 0.05889 22 R22 0.01424 -0.01242 0.00000 0.06845 23 R23 -0.00205 -0.02147 -0.00015 0.06955 24 R24 0.00127 -0.01578 -0.00007 0.07196 25 R25 -0.00124 -0.02289 -0.00005 0.07302 26 R26 0.00136 -0.01525 -0.00015 0.08087 27 A1 -0.01888 0.00950 0.00037 0.08646 28 A2 0.02896 -0.03149 -0.00036 0.08978 29 A3 -0.00571 0.02112 0.00028 0.09048 30 A4 -0.01854 0.01702 -0.00010 0.10286 31 A5 0.02815 -0.03483 0.00010 0.10813 32 A6 -0.00556 0.01684 0.00016 0.11346 33 A7 -0.04237 0.03594 -0.00011 0.11575 34 A8 0.02899 -0.02020 -0.00041 0.13920 35 A9 -0.01877 0.01588 -0.00031 0.15724 36 A10 0.09797 -0.07432 -0.00026 0.16055 37 A11 -0.00546 0.00466 0.00089 0.18654 38 A12 0.04079 -0.04782 0.00261 0.21972 39 A13 -0.02904 0.01947 -0.00007 0.24997 40 A14 0.00977 0.02200 0.00146 0.25234 41 A15 0.00703 -0.02962 0.00246 0.26936 42 A16 0.00812 0.00938 0.00011 0.29903 43 A17 0.00845 -0.01930 0.00154 0.30547 44 A18 -0.00272 -0.00547 0.00034 0.31355 45 A19 -0.01029 0.01650 0.00043 0.31390 46 A20 0.00375 -0.02268 0.00131 0.31616 47 A21 0.00137 0.01056 -0.00089 0.32061 48 A22 0.00318 -0.01904 -0.00030 0.32736 49 A23 -0.00271 0.00367 -0.00049 0.32761 50 A24 0.00595 0.00939 0.00133 0.33274 51 A25 -0.04179 0.04187 0.00050 0.33350 52 A26 0.04828 -0.03747 -0.00001 0.33575 53 A27 -0.01775 0.00955 -0.00007 0.34107 54 A28 0.08394 -0.08856 0.00076 0.34261 55 A29 -0.00355 0.01185 0.00356 0.34572 56 A30 0.02946 -0.03707 0.00325 0.34942 57 A31 -0.01425 0.02607 0.00002 0.41370 58 A32 0.03386 -0.04215 0.00251 0.42978 59 A33 0.14866 -0.10652 0.00401 0.48243 60 A34 -0.01328 0.01422 -0.00142 0.54756 61 A35 -0.05063 0.04170 -0.00071 0.60595 62 A36 -0.02631 0.00840 -0.00040 0.97217 63 A37 0.03236 -0.04633 0.00282 1.01589 64 A38 0.00535 -0.03387 0.000001000.00000 65 A39 0.13147 -0.08483 0.000001000.00000 66 A40 -0.00936 0.01880 0.000001000.00000 67 A41 0.00138 -0.01442 0.000001000.00000 68 A42 -0.06289 0.04015 0.000001000.00000 69 A43 0.02124 -0.01351 0.000001000.00000 70 A44 -0.02047 0.02861 0.000001000.00000 71 A45 0.12764 -0.09776 0.000001000.00000 72 A46 0.00559 -0.00713 0.000001000.00000 73 A47 0.00210 0.00191 0.000001000.00000 74 A48 -0.00771 0.00509 0.000001000.00000 75 A49 0.00722 -0.00871 0.000001000.00000 76 A50 0.00164 0.00450 0.000001000.00000 77 A51 -0.00885 0.00422 0.000001000.00000 78 A52 -0.11099 0.06955 0.000001000.00000 79 A53 0.00998 -0.01721 0.000001000.00000 80 D1 -0.00991 0.02045 0.000001000.00000 81 D2 0.01730 0.01554 0.000001000.00000 82 D3 -0.03762 0.02386 0.000001000.00000 83 D4 -0.01042 0.01895 0.000001000.00000 84 D5 0.14730 -0.14254 0.000001000.00000 85 D6 0.02777 -0.02407 0.000001000.00000 86 D7 -0.03376 0.04093 0.000001000.00000 87 D8 0.17872 -0.15138 0.000001000.00000 88 D9 0.05919 -0.03292 0.000001000.00000 89 D10 -0.00234 0.03208 0.000001000.00000 90 D11 -0.15060 0.11881 0.000001000.00000 91 D12 -0.02729 0.02706 0.000001000.00000 92 D13 0.03486 -0.03848 0.000001000.00000 93 D14 -0.18117 0.12876 0.000001000.00000 94 D15 -0.05786 0.03702 0.000001000.00000 95 D16 0.00429 -0.02853 0.000001000.00000 96 D17 0.16288 -0.12941 0.000001000.00000 97 D18 0.15951 -0.08529 0.000001000.00000 98 D19 0.16528 -0.09693 0.000001000.00000 99 D20 0.08082 -0.07027 0.000001000.00000 100 D21 0.07745 -0.02616 0.000001000.00000 101 D22 0.08321 -0.03779 0.000001000.00000 102 D23 -0.01747 0.02353 0.000001000.00000 103 D24 -0.02084 0.06765 0.000001000.00000 104 D25 -0.01507 0.05601 0.000001000.00000 105 D26 -0.01989 0.00247 0.000001000.00000 106 D27 -0.02278 0.01158 0.000001000.00000 107 D28 -0.03076 0.00365 0.000001000.00000 108 D29 -0.04029 0.02225 0.000001000.00000 109 D30 -0.04318 0.03136 0.000001000.00000 110 D31 -0.05115 0.02344 0.000001000.00000 111 D32 -0.01234 -0.00275 0.000001000.00000 112 D33 -0.01523 0.00636 0.000001000.00000 113 D34 -0.02320 -0.00157 0.000001000.00000 114 D35 -0.02774 0.01050 0.000001000.00000 115 D36 -0.02774 0.03990 0.000001000.00000 116 D37 -0.03782 0.03567 0.000001000.00000 117 D38 -0.02535 -0.04032 0.000001000.00000 118 D39 -0.02535 -0.01091 0.000001000.00000 119 D40 -0.03543 -0.01514 0.000001000.00000 120 D41 -0.03156 -0.02784 0.000001000.00000 121 D42 -0.03156 0.00156 0.000001000.00000 122 D43 -0.04164 -0.00266 0.000001000.00000 123 D44 0.05178 -0.06914 0.000001000.00000 124 D45 0.02729 -0.02112 0.000001000.00000 125 D46 0.04005 -0.04223 0.000001000.00000 126 D47 -0.12080 0.11701 0.000001000.00000 127 D48 -0.02404 0.03026 0.000001000.00000 128 D49 0.05381 -0.05630 0.000001000.00000 129 D50 -0.12030 0.08555 0.000001000.00000 130 D51 -0.02354 -0.00120 0.000001000.00000 131 D52 0.05431 -0.08776 0.000001000.00000 132 D53 -0.11288 0.08801 0.000001000.00000 133 D54 -0.01613 0.00126 0.000001000.00000 134 D55 0.06173 -0.08530 0.000001000.00000 135 D56 -0.01573 0.00450 0.000001000.00000 136 D57 -0.02091 0.01078 0.000001000.00000 137 D58 -0.01720 -0.00432 0.000001000.00000 138 D59 0.00386 -0.01697 0.000001000.00000 139 D60 -0.00132 -0.01069 0.000001000.00000 140 D61 0.00239 -0.02580 0.000001000.00000 141 D62 -0.02148 0.00293 0.000001000.00000 142 D63 -0.02666 0.00921 0.000001000.00000 143 D64 -0.02295 -0.00590 0.000001000.00000 144 D65 0.01576 0.00682 0.000001000.00000 145 D66 0.03130 -0.04270 0.000001000.00000 146 D67 -0.15522 0.13795 0.000001000.00000 147 D68 -0.01115 0.03793 0.000001000.00000 148 D69 0.00439 -0.01159 0.000001000.00000 149 D70 -0.01753 0.00456 0.000001000.00000 150 D71 -0.18213 0.16906 0.000001000.00000 151 D72 0.17665 -0.09280 0.000001000.00000 152 D73 0.19219 -0.14231 0.000001000.00000 153 D74 0.17027 -0.12617 0.000001000.00000 154 D75 0.00568 0.03834 0.000001000.00000 155 D76 -0.00054 -0.04425 0.000001000.00000 156 D77 0.00456 -0.04121 0.000001000.00000 157 D78 -0.00663 -0.02829 0.000001000.00000 158 D79 -0.00154 -0.02525 0.000001000.00000 159 D80 -0.19129 0.10557 0.000001000.00000 160 D81 -0.18620 0.10861 0.000001000.00000 161 D82 0.03385 -0.01030 0.000001000.00000 162 D83 0.02858 -0.04527 0.000001000.00000 163 D84 -0.00067 0.04794 0.000001000.00000 164 D85 -0.00594 0.01298 0.000001000.00000 165 D86 0.01244 0.01502 0.000001000.00000 166 D87 0.00717 -0.01994 0.000001000.00000 167 D88 0.18767 -0.12403 0.000001000.00000 168 D89 0.18240 -0.15900 0.000001000.00000 169 D90 -0.01356 0.02718 0.000001000.00000 170 D91 -0.00311 -0.00312 0.000001000.00000 171 D92 0.07246 -0.07924 0.000001000.00000 172 D93 -0.00363 -0.06510 0.000001000.00000 173 D94 0.00049 -0.03760 0.000001000.00000 174 D95 0.00584 0.05861 0.000001000.00000 175 D96 0.00180 0.05620 0.000001000.00000 RFO step: Lambda0=3.830181531D-06 Lambda=-2.07369269D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.08365349 RMS(Int)= 0.00279279 Iteration 2 RMS(Cart)= 0.00347289 RMS(Int)= 0.00140400 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00140400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00140400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64132 -0.00048 0.00000 -0.00279 -0.00228 2.63904 R2 2.64172 -0.00402 0.00000 -0.02684 -0.02652 2.61520 R3 2.07922 -0.00072 0.00000 -0.00464 -0.00464 2.07458 R4 2.62893 0.00261 0.00000 0.01800 0.01817 2.64710 R5 2.07762 0.00007 0.00000 -0.00031 -0.00031 2.07730 R6 2.81402 -0.00030 0.00000 0.00628 0.00847 2.82249 R7 4.11162 -0.00014 0.00000 -0.05604 -0.05720 4.05442 R8 2.08163 0.00049 0.00000 0.00350 0.00350 2.08513 R9 2.87073 0.00215 0.00000 0.01747 0.01776 2.88849 R10 2.12300 0.00006 0.00000 0.00136 0.00442 2.12742 R11 2.12751 0.00060 0.00000 0.00672 0.00672 2.13423 R12 2.81463 0.00062 0.00000 0.00073 0.00184 2.81646 R13 2.12634 0.00076 0.00000 0.00670 0.00670 2.13303 R14 2.12321 0.00054 0.00000 0.00382 0.00382 2.12703 R15 4.10318 0.00000 0.00000 0.05198 0.05176 4.15494 R16 2.08423 -0.00056 0.00000 -0.00511 -0.00511 2.07912 R17 2.66669 -0.00108 0.00000 -0.00534 -0.00651 2.66018 R18 2.81693 -0.00249 0.00000 -0.01882 -0.01907 2.79786 R19 2.06678 -0.00103 0.00000 -0.00749 -0.00749 2.05929 R20 2.81940 -0.00292 0.00000 -0.01863 -0.01864 2.80077 R21 5.49188 0.00003 0.00000 0.16662 0.16455 5.65643 R22 2.06666 -0.00096 0.00000 -0.00557 -0.00557 2.06110 R23 2.66380 -0.00016 0.00000 0.00019 0.00061 2.66442 R24 2.30524 0.00173 0.00000 0.00465 0.00465 2.30989 R25 2.66243 0.00002 0.00000 0.00527 0.00555 2.66798 R26 2.30446 0.00257 0.00000 0.00731 0.00731 2.31177 A1 2.06063 0.00081 0.00000 0.00657 0.00621 2.06684 A2 2.10030 -0.00013 0.00000 -0.00133 -0.00131 2.09899 A3 2.10914 -0.00069 0.00000 -0.00453 -0.00432 2.10482 A4 2.06135 -0.00023 0.00000 -0.00181 -0.00235 2.05900 A5 2.10207 -0.00017 0.00000 -0.00411 -0.00400 2.09807 A6 2.10802 0.00037 0.00000 0.00405 0.00428 2.11230 A7 2.08645 -0.00033 0.00000 -0.01207 -0.01112 2.07533 A8 1.63110 -0.00043 0.00000 -0.02498 -0.02564 1.60547 A9 2.10028 0.00050 0.00000 0.01221 0.01187 2.11215 A10 1.73492 0.00016 0.00000 0.05650 0.05510 1.79002 A11 2.02565 -0.00009 0.00000 -0.00496 -0.00536 2.02029 A12 1.70046 0.00010 0.00000 -0.01801 -0.01624 1.68422 A13 1.98045 -0.00071 0.00000 -0.00161 -0.00259 1.97786 A14 1.92783 -0.00018 0.00000 0.01417 0.01499 1.94281 A15 1.87023 0.00023 0.00000 -0.01182 -0.01217 1.85806 A16 1.92312 0.00057 0.00000 0.00028 -0.00014 1.92297 A17 1.90237 0.00025 0.00000 -0.00188 -0.00070 1.90167 A18 1.85464 -0.00013 0.00000 0.00039 0.00013 1.85477 A19 1.98385 -0.00011 0.00000 -0.00492 -0.00495 1.97889 A20 1.90288 0.00025 0.00000 -0.00099 -0.00010 1.90278 A21 1.91932 0.00016 0.00000 0.01168 0.01083 1.93015 A22 1.87416 -0.00015 0.00000 -0.00080 -0.00087 1.87328 A23 1.92432 -0.00014 0.00000 -0.00116 -0.00105 1.92327 A24 1.85414 0.00000 0.00000 -0.00417 -0.00419 1.84995 A25 2.09076 0.00062 0.00000 0.00717 0.00780 2.09855 A26 1.60409 0.00037 0.00000 0.01667 0.01578 1.61987 A27 2.10783 -0.00067 0.00000 -0.00851 -0.00855 2.09928 A28 1.74892 -0.00045 0.00000 -0.03356 -0.03504 1.71388 A29 2.01712 0.00007 0.00000 0.01140 0.01062 2.02774 A30 1.70631 -0.00002 0.00000 -0.01055 -0.00844 1.69788 A31 1.87167 0.00018 0.00000 0.00808 0.00314 1.87481 A32 1.72036 -0.00036 0.00000 0.03524 0.03564 1.75600 A33 1.58008 -0.00023 0.00000 -0.03791 -0.03466 1.54542 A34 1.86676 0.00077 0.00000 0.00598 0.00647 1.87323 A35 2.19660 -0.00019 0.00000 0.00479 0.00464 2.20124 A36 2.10577 -0.00040 0.00000 -0.01098 -0.01096 2.09480 A37 1.87467 0.00018 0.00000 0.00449 -0.00044 1.87423 A38 1.76729 -0.00065 0.00000 -0.07629 -0.07617 1.69112 A39 1.54567 0.00024 0.00000 0.07210 0.07602 1.62169 A40 1.86267 0.00089 0.00000 0.01082 0.01072 1.87339 A41 1.77814 0.00044 0.00000 -0.09813 -0.09810 1.68005 A42 2.20290 -0.00052 0.00000 -0.01904 -0.01914 2.18375 A43 0.99742 -0.00040 0.00000 -0.01443 -0.00803 0.98939 A44 2.09885 -0.00033 0.00000 0.00170 0.00221 2.10106 A45 2.17047 0.00013 0.00000 0.12358 0.12211 2.29258 A46 1.90829 -0.00135 0.00000 -0.01607 -0.01644 1.89185 A47 2.35440 -0.00024 0.00000 -0.00226 -0.00218 2.35222 A48 2.02049 0.00160 0.00000 0.01842 0.01845 2.03894 A49 1.90718 -0.00152 0.00000 -0.01422 -0.01492 1.89226 A50 2.35246 0.00003 0.00000 0.00326 0.00347 2.35593 A51 2.02354 0.00149 0.00000 0.01105 0.01131 2.03485 A52 1.30777 0.00000 0.00000 -0.03672 -0.03813 1.26964 A53 1.87939 0.00122 0.00000 0.01466 0.01463 1.89402 D1 -0.01608 0.00009 0.00000 0.02141 0.02153 0.00545 D2 2.96275 -0.00012 0.00000 0.00900 0.00832 2.97108 D3 -2.98582 0.00022 0.00000 0.01726 0.01812 -2.96770 D4 -0.00698 0.00001 0.00000 0.00485 0.00491 -0.00207 D5 0.59694 0.00006 0.00000 -0.00696 -0.00673 0.59021 D6 -1.19910 0.00025 0.00000 0.02101 0.02339 -1.17570 D7 -2.94799 0.00014 0.00000 0.02439 0.02495 -2.92303 D8 -2.71742 -0.00002 0.00000 -0.00246 -0.00299 -2.72041 D9 1.76973 0.00018 0.00000 0.02551 0.02713 1.79686 D10 0.02084 0.00006 0.00000 0.02890 0.02870 0.04953 D11 -0.59981 -0.00014 0.00000 -0.02106 -0.02131 -0.62112 D12 1.19524 -0.00028 0.00000 0.02761 0.02548 1.22071 D13 2.95253 -0.00033 0.00000 -0.00655 -0.00743 2.94511 D14 2.70512 0.00012 0.00000 -0.00781 -0.00718 2.69794 D15 -1.78302 -0.00001 0.00000 0.04085 0.03961 -1.74341 D16 -0.02572 -0.00007 0.00000 0.00669 0.00671 -0.01901 D17 0.60944 -0.00046 0.00000 0.00860 0.00859 0.61803 D18 2.77885 -0.00038 0.00000 0.01882 0.01824 2.79709 D19 -1.49128 -0.00050 0.00000 0.02002 0.01923 -1.47206 D20 -1.12619 0.00004 0.00000 0.00719 0.00908 -1.11711 D21 1.04322 0.00012 0.00000 0.01742 0.01873 1.06195 D22 3.05627 0.00000 0.00000 0.01861 0.01972 3.07599 D23 -2.92587 -0.00014 0.00000 -0.00126 -0.00052 -2.92639 D24 -0.75646 -0.00005 0.00000 0.00896 0.00913 -0.74733 D25 1.25659 -0.00018 0.00000 0.01016 0.01012 1.26671 D26 -0.96810 0.00070 0.00000 -0.13454 -0.13491 -1.10301 D27 -2.91780 -0.00007 0.00000 -0.11618 -0.11613 -3.03394 D28 1.26068 0.00028 0.00000 -0.12677 -0.12471 1.13597 D29 1.13873 0.00029 0.00000 -0.14312 -0.14356 0.99517 D30 -0.81098 -0.00048 0.00000 -0.12476 -0.12478 -0.93576 D31 -2.91568 -0.00013 0.00000 -0.13535 -0.13336 -3.04904 D32 -3.08360 0.00026 0.00000 -0.13957 -0.14045 3.05914 D33 1.24988 -0.00051 0.00000 -0.12122 -0.12167 1.12821 D34 -0.85482 -0.00017 0.00000 -0.13181 -0.13025 -0.98507 D35 -0.04861 -0.00014 0.00000 -0.00410 -0.00371 -0.05233 D36 -2.13856 -0.00005 0.00000 0.00079 0.00065 -2.13791 D37 2.11829 -0.00028 0.00000 -0.00019 -0.00036 2.11793 D38 -2.22058 0.00018 0.00000 -0.02183 -0.02148 -2.24206 D39 1.97266 0.00027 0.00000 -0.01694 -0.01712 1.95554 D40 -0.05368 0.00004 0.00000 -0.01792 -0.01813 -0.07180 D41 2.03382 -0.00012 0.00000 -0.02137 -0.02115 2.01267 D42 -0.05613 -0.00003 0.00000 -0.01647 -0.01678 -0.07291 D43 -2.08246 -0.00027 0.00000 -0.01745 -0.01779 -2.10025 D44 -0.72203 0.00000 0.00000 0.02932 0.02782 -0.69422 D45 1.47990 -0.00063 0.00000 0.03777 0.03540 1.51530 D46 -2.74484 -0.00012 0.00000 0.03591 0.03456 -2.71028 D47 -0.53686 -0.00019 0.00000 -0.00123 -0.00172 -0.53858 D48 1.17646 0.00014 0.00000 0.00009 -0.00242 1.17404 D49 2.98790 -0.00009 0.00000 -0.02660 -0.02789 2.96001 D50 1.56931 -0.00005 0.00000 -0.00610 -0.00552 1.56379 D51 -3.00056 0.00028 0.00000 -0.00478 -0.00622 -3.00677 D52 -1.18911 0.00004 0.00000 -0.03147 -0.03169 -1.22080 D53 -2.70106 -0.00021 0.00000 -0.01210 -0.01151 -2.71257 D54 -0.98774 0.00012 0.00000 -0.01078 -0.01221 -0.99995 D55 0.82370 -0.00012 0.00000 -0.03747 -0.03768 0.78602 D56 1.10578 0.00003 0.00000 -0.13504 -0.13528 0.97050 D57 3.04013 0.00078 0.00000 -0.11258 -0.11295 2.92718 D58 -1.12893 0.00029 0.00000 -0.12704 -0.12751 -1.25644 D59 -1.00149 -0.00062 0.00000 -0.14132 -0.14155 -1.14304 D60 0.93286 0.00012 0.00000 -0.11887 -0.11922 0.81364 D61 3.04699 -0.00037 0.00000 -0.13333 -0.13378 2.91320 D62 -3.05840 -0.00058 0.00000 -0.14198 -0.14222 3.08256 D63 -1.12406 0.00016 0.00000 -0.11952 -0.11989 -1.24395 D64 0.99007 -0.00032 0.00000 -0.13398 -0.13446 0.85561 D65 -0.08123 0.00050 0.00000 0.15880 0.15953 0.07830 D66 1.80251 0.00023 0.00000 0.07923 0.07817 1.88068 D67 -1.85033 0.00028 0.00000 0.06856 0.06843 -1.78191 D68 -1.91270 0.00053 0.00000 0.11370 0.11544 -1.79726 D69 -0.02896 0.00025 0.00000 0.03413 0.03408 0.00512 D70 -1.05803 0.00051 0.00000 0.07051 0.06820 -0.98983 D71 2.60139 0.00031 0.00000 0.02345 0.02433 2.62572 D72 1.72807 0.00025 0.00000 0.11739 0.11835 1.84642 D73 -2.67138 -0.00002 0.00000 0.03782 0.03699 -2.63439 D74 2.58274 0.00024 0.00000 0.07420 0.07111 2.65385 D75 -0.04103 0.00003 0.00000 0.02715 0.02725 -0.01378 D76 -1.91072 -0.00048 0.00000 -0.05833 -0.05403 -1.96475 D77 1.22588 -0.00021 0.00000 -0.03230 -0.02914 1.19673 D78 0.02757 -0.00021 0.00000 -0.03436 -0.03443 -0.00686 D79 -3.11902 0.00006 0.00000 -0.00833 -0.00954 -3.12856 D80 2.70128 0.00010 0.00000 -0.03274 -0.03218 2.66910 D81 -0.44530 0.00036 0.00000 -0.00672 -0.00730 -0.45260 D82 1.98044 -0.00006 0.00000 -0.04676 -0.05052 1.92993 D83 -1.16581 0.00015 0.00000 -0.02021 -0.02391 -1.18972 D84 0.02161 -0.00030 0.00000 -0.02438 -0.02331 -0.00170 D85 -3.12464 -0.00009 0.00000 0.00218 0.00330 -3.12134 D86 1.65431 -0.00042 0.00000 -0.15452 -0.15374 1.50057 D87 -1.49194 -0.00021 0.00000 -0.12797 -0.12714 -1.61908 D88 -2.64539 -0.00025 0.00000 -0.00692 -0.00642 -2.65180 D89 0.49155 -0.00005 0.00000 0.01963 0.02018 0.51174 D90 -1.18312 0.00022 0.00000 -0.09666 -0.09420 -1.27732 D91 -2.96977 -0.00054 0.00000 -0.16885 -0.16907 -3.13884 D92 1.45353 0.00016 0.00000 -0.10541 -0.10980 1.34374 D93 -0.00431 0.00017 0.00000 0.00291 0.00168 -0.00264 D94 3.14094 0.00001 0.00000 -0.01793 -0.01944 3.12150 D95 -0.01389 0.00001 0.00000 0.01883 0.01970 0.00580 D96 3.13164 -0.00019 0.00000 -0.00170 0.00002 3.13166 Item Value Threshold Converged? Maximum Force 0.004017 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.361614 0.001800 NO RMS Displacement 0.083958 0.001200 NO Predicted change in Energy=-1.359989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124604 -1.462738 1.329301 2 6 0 0.196925 -0.068508 1.295280 3 6 0 1.457779 0.520276 1.134704 4 6 0 2.643369 -0.127083 1.771988 5 6 0 2.569372 -1.653807 1.777110 6 6 0 1.298216 -2.186286 1.209707 7 6 0 1.599189 -1.559630 -0.876197 8 6 0 1.595501 -0.152097 -0.898062 9 6 0 2.989868 0.289556 -1.137452 10 6 0 2.995662 -2.000400 -1.094508 11 1 0 -0.849527 -1.967372 1.289031 12 1 0 -0.721548 0.531477 1.225990 13 1 0 1.558818 1.597285 0.917117 14 1 0 3.602975 0.213584 1.291890 15 1 0 2.674745 0.242306 2.838796 16 1 0 1.265192 -3.270591 1.026173 17 1 0 2.642766 -2.022110 2.841557 18 1 0 3.451697 -2.094689 1.234846 19 1 0 0.757642 0.468265 -1.218586 20 1 0 0.771643 -2.208707 -1.161457 21 8 0 3.805451 -0.854770 -1.252773 22 8 0 3.557312 -3.083874 -1.179274 23 8 0 3.545486 1.374420 -1.229543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396520 0.000000 3 C 2.397409 1.400786 0.000000 4 C 2.885156 2.493144 1.493596 0.000000 5 C 2.492776 2.893759 2.524869 1.528525 0.000000 6 C 1.383903 2.388545 2.712299 2.523077 1.490409 7 C 2.654809 2.984141 2.896503 3.186752 2.826688 8 C 2.973628 2.602643 2.145505 2.868418 3.218712 9 C 4.167151 3.721146 2.750132 2.959475 3.528194 10 C 3.795643 4.156467 3.699768 3.442416 2.923703 11 H 1.097819 2.168130 3.396449 3.977465 3.467768 12 H 2.168765 1.099262 2.181267 3.471956 3.988654 13 H 3.404498 2.184634 1.103404 2.209185 3.511467 14 H 3.861414 3.417713 2.172702 1.125785 2.188817 15 H 3.418914 2.935752 2.112393 1.129385 2.175666 16 H 2.158972 3.386289 3.797307 3.512443 2.208797 17 H 2.990142 3.491371 3.283484 2.176030 1.128752 18 H 3.387895 3.834397 3.289952 2.193944 1.125577 19 H 3.259025 2.630979 2.455783 3.585239 4.093868 20 H 2.679367 3.308521 3.631871 4.054827 3.489258 21 O 4.537110 4.486896 3.619719 3.321015 3.368463 22 O 4.550221 5.148597 4.769951 4.276430 3.429479 23 O 5.128312 4.435045 3.267682 3.475272 4.377547 6 7 8 9 10 6 C 0.000000 7 C 2.198699 0.000000 8 C 2.944316 1.407707 0.000000 9 C 3.807971 2.328462 1.482102 0.000000 10 C 2.867976 1.480566 2.327072 2.290366 0.000000 11 H 2.160327 3.294036 3.749234 5.071735 4.524138 12 H 3.386141 3.765334 3.216767 4.406699 5.060906 13 H 3.803805 3.630938 2.521222 2.824768 4.365145 14 H 3.328370 3.443842 2.993254 2.506667 3.311413 15 H 3.232154 4.266728 3.909531 3.988996 4.539119 16 H 1.100224 2.580301 3.679237 4.508928 3.017482 17 H 2.120778 3.889040 4.310274 4.614845 3.951913 18 H 2.155575 2.859122 3.430514 3.394954 2.375448 19 H 3.638059 2.222114 1.090685 2.240838 3.334432 20 H 2.429033 1.089728 2.231090 3.341020 2.234756 21 O 3.758055 2.346536 2.345943 1.409949 1.411834 22 O 3.408286 2.499884 3.538799 3.421078 1.223336 23 O 4.866086 3.538584 2.498515 1.222342 3.421981 11 12 13 14 15 11 H 0.000000 12 H 2.502919 0.000000 13 H 4.318011 2.536024 0.000000 14 H 4.957958 4.336692 2.496730 0.000000 15 H 4.439024 3.770885 2.602712 1.804259 0.000000 16 H 2.497901 4.294507 4.877943 4.204201 4.196771 17 H 3.822229 4.522109 4.240098 2.884752 2.264643 18 H 4.303449 4.930801 4.161083 2.313928 2.939022 19 H 3.847527 2.857963 2.545151 3.803061 4.493183 20 H 2.948106 3.929139 4.407458 4.461261 5.062735 21 O 5.419176 5.344125 3.970938 2.767253 4.384405 22 O 5.172942 6.096286 5.504732 4.120919 5.290301 23 O 6.068519 4.994775 2.933371 2.776414 4.311758 16 17 18 19 20 16 H 0.000000 17 H 2.598467 0.000000 18 H 2.491404 1.800321 0.000000 19 H 4.390398 5.122540 4.454885 0.000000 20 H 2.481313 4.422673 3.596938 2.677618 0.000000 21 O 4.181232 4.413395 2.801926 3.322760 3.323474 22 O 3.186325 4.258030 2.611057 4.522985 2.919963 23 O 5.644831 5.378213 4.256375 2.931435 4.531847 21 22 23 21 O 0.000000 22 O 2.244077 0.000000 23 O 2.244417 4.458593 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.329439 0.588678 -0.694255 2 6 0 2.246061 -0.804167 -0.636822 3 6 0 1.268077 -1.370249 0.191007 4 6 0 0.935116 -0.695115 1.481031 5 6 0 0.999301 0.829917 1.400135 6 6 0 1.449527 1.333335 0.071533 7 6 0 -0.290202 0.694833 -1.111656 8 6 0 -0.313131 -0.712651 -1.101486 9 6 0 -1.438651 -1.129768 -0.232095 10 6 0 -1.395797 1.160168 -0.243787 11 1 0 2.964729 1.074367 -1.446398 12 1 0 2.814892 -1.422047 -1.346070 13 1 0 1.032565 -2.446952 0.138619 14 1 0 -0.071198 -1.021563 1.865938 15 1 0 1.694447 -1.054778 2.235730 16 1 0 1.344455 2.415222 -0.098684 17 1 0 1.733284 1.208564 2.169535 18 1 0 0.005041 1.282855 1.670724 19 1 0 0.016402 -1.351505 -1.921771 20 1 0 0.066675 1.325639 -1.925431 21 8 0 -2.069500 0.028816 0.265569 22 8 0 -1.832189 2.253352 0.089476 23 8 0 -1.890777 -2.204630 0.134477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2119228 0.8895047 0.6796761 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8303675827 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998838 0.036967 -0.001228 0.030895 Ang= 5.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.493825198479E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9990 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 -0.006731463 0.004651193 0.000994402 2 6 0.004453311 0.004048170 -0.000530561 3 6 -0.003634485 -0.002273562 0.001690336 4 6 -0.001427829 -0.003018117 0.000390402 5 6 0.000042368 0.002405194 0.001292817 6 6 0.009866297 -0.003033291 -0.001270622 7 6 -0.004440240 -0.002820710 0.000659025 8 6 -0.003577933 0.000283713 0.000025441 9 6 0.005431580 0.000735979 0.000969224 10 6 0.004503758 -0.002291723 -0.002742866 11 1 -0.001756248 -0.000377554 -0.000071163 12 1 0.000430376 0.000527341 0.000007608 13 1 -0.000809839 -0.000665085 0.000857446 14 1 -0.002832301 -0.000707106 -0.000938046 15 1 0.000599394 -0.000841657 -0.001672835 16 1 0.000800855 -0.001590481 0.000228627 17 1 -0.000165827 0.000865425 -0.001487955 18 1 -0.000722107 0.001382212 0.000843100 19 1 -0.001750708 0.001856259 0.001107443 20 1 -0.002197944 -0.000858521 0.000165232 21 8 0.006150038 0.000034005 -0.000238386 22 8 -0.001479771 0.006680654 0.000547283 23 8 -0.000751281 -0.004992339 -0.000825950 ------------------------------------------------------------------- Cartesian Forces: Max 0.009866297 RMS 0.002719436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009195513 RMS 0.001596584 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 28 29 30 32 34 39 40 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07058 0.00132 0.00311 0.00719 0.01162 Eigenvalues --- 0.01293 0.01749 0.01836 0.01943 0.02304 Eigenvalues --- 0.02724 0.02981 0.03370 0.03659 0.03884 Eigenvalues --- 0.03986 0.04329 0.04926 0.05005 0.05649 Eigenvalues --- 0.05951 0.06828 0.06965 0.07132 0.07323 Eigenvalues --- 0.08282 0.08726 0.08957 0.09027 0.10321 Eigenvalues --- 0.10873 0.11316 0.11452 0.13868 0.15709 Eigenvalues --- 0.16046 0.18692 0.21939 0.24991 0.25254 Eigenvalues --- 0.26993 0.29912 0.30615 0.31357 0.31393 Eigenvalues --- 0.31653 0.32084 0.32732 0.32771 0.33208 Eigenvalues --- 0.33326 0.33574 0.34106 0.34251 0.34718 Eigenvalues --- 0.35198 0.41399 0.43046 0.48418 0.54840 Eigenvalues --- 0.60588 0.97218 1.017441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D8 D73 1 0.49041 0.48196 0.15826 -0.15366 -0.14911 D89 D5 R17 D14 D17 1 -0.14652 -0.14254 -0.14074 0.12981 -0.12948 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03576 0.10501 -0.00018 -0.07058 2 R2 0.06311 -0.10888 0.00012 0.00132 3 R3 -0.00247 0.00360 -0.00151 0.00311 4 R4 0.05361 -0.09781 -0.00054 0.00719 5 R5 -0.00292 0.00094 -0.00037 0.01162 6 R6 0.03585 -0.02764 -0.00088 0.01293 7 R7 -0.35565 0.49041 0.00017 0.01749 8 R8 0.00735 -0.00211 -0.00015 0.01836 9 R9 0.00334 -0.00266 -0.00030 0.01943 10 R10 0.01491 -0.00357 0.00008 0.02304 11 R11 -0.00384 0.00045 0.00016 0.02724 12 R12 0.02771 -0.02525 -0.00014 0.02981 13 R13 -0.00404 0.00494 -0.00084 0.03370 14 R14 -0.00195 -0.00628 0.00007 0.03659 15 R15 -0.35757 0.48196 0.00040 0.03884 16 R16 0.00835 -0.00356 0.00076 0.03986 17 R17 0.07538 -0.14074 0.00074 0.04329 18 R18 0.00794 -0.01411 -0.00066 0.04926 19 R19 0.01590 -0.00933 -0.00048 0.05005 20 R20 0.00486 -0.02415 -0.00026 0.05649 21 R21 0.12935 0.10625 0.00045 0.05951 22 R22 0.01560 -0.01235 0.00005 0.06828 23 R23 -0.00200 -0.02156 -0.00002 0.06965 24 R24 0.00046 -0.01584 -0.00015 0.07132 25 R25 -0.00099 -0.02298 -0.00008 0.07323 26 R26 0.00011 -0.01526 -0.00006 0.08282 27 A1 -0.01821 0.00746 -0.00118 0.08726 28 A2 0.02869 -0.03035 0.00097 0.08957 29 A3 -0.00591 0.02168 -0.00023 0.09027 30 A4 -0.02108 0.01990 -0.00017 0.10321 31 A5 0.03117 -0.03674 0.00002 0.10873 32 A6 -0.00517 0.01594 -0.00003 0.11316 33 A7 -0.04214 0.03618 -0.00056 0.11452 34 A8 0.03497 -0.01722 0.00079 0.13868 35 A9 -0.01956 0.01437 0.00057 0.15709 36 A10 0.08962 -0.07622 0.00030 0.16046 37 A11 -0.00803 0.00679 -0.00205 0.18692 38 A12 0.04554 -0.04682 0.00539 0.21939 39 A13 -0.02758 0.01769 -0.00017 0.24991 40 A14 0.00975 0.01950 -0.00274 0.25254 41 A15 0.00808 -0.02809 -0.00674 0.26993 42 A16 0.00459 0.01224 -0.00014 0.29912 43 A17 0.00888 -0.01858 -0.00278 0.30615 44 A18 -0.00195 -0.00694 -0.00037 0.31357 45 A19 -0.01187 0.01918 -0.00091 0.31393 46 A20 0.00406 -0.02396 -0.00296 0.31653 47 A21 0.00062 0.01049 0.00175 0.32084 48 A22 0.00439 -0.02141 -0.00070 0.32732 49 A23 -0.00229 0.00295 0.00126 0.32771 50 A24 0.00659 0.01073 0.00018 0.33208 51 A25 -0.04345 0.04195 -0.00321 0.33326 52 A26 0.04976 -0.04318 0.00001 0.33574 53 A27 -0.01684 0.00948 0.00013 0.34106 54 A28 0.08685 -0.08444 -0.00091 0.34251 55 A29 -0.00114 0.00833 0.00533 0.34718 56 A30 0.03346 -0.03836 0.01065 0.35198 57 A31 -0.01316 0.02621 -0.00045 0.41399 58 A32 0.03465 -0.04693 -0.00574 0.43046 59 A33 0.15151 -0.10691 -0.00833 0.48418 60 A34 -0.01724 0.01684 0.00246 0.54840 61 A35 -0.04984 0.03981 0.00182 0.60588 62 A36 -0.02498 0.00970 0.00082 0.97218 63 A37 0.03091 -0.04707 -0.00784 1.01744 64 A38 0.01794 -0.02739 0.000001000.00000 65 A39 0.12551 -0.08414 0.000001000.00000 66 A40 -0.00838 0.01639 0.000001000.00000 67 A41 0.01832 -0.01479 0.000001000.00000 68 A42 -0.06578 0.04311 0.000001000.00000 69 A43 0.02542 -0.01406 0.000001000.00000 70 A44 -0.02187 0.02656 0.000001000.00000 71 A45 0.11266 -0.09592 0.000001000.00000 72 A46 0.00667 -0.00575 0.000001000.00000 73 A47 0.00287 0.00113 0.000001000.00000 74 A48 -0.00938 0.00513 0.000001000.00000 75 A49 0.01049 -0.01019 0.000001000.00000 76 A50 0.00024 0.00545 0.000001000.00000 77 A51 -0.01074 0.00477 0.000001000.00000 78 A52 -0.10295 0.06990 0.000001000.00000 79 A53 0.00845 -0.01754 0.000001000.00000 80 D1 -0.01058 0.01810 0.000001000.00000 81 D2 0.01974 0.01420 0.000001000.00000 82 D3 -0.04039 0.02399 0.000001000.00000 83 D4 -0.01006 0.02009 0.000001000.00000 84 D5 0.15120 -0.14254 0.000001000.00000 85 D6 0.02679 -0.02467 0.000001000.00000 86 D7 -0.03964 0.04467 0.000001000.00000 87 D8 0.18456 -0.15366 0.000001000.00000 88 D9 0.06015 -0.03579 0.000001000.00000 89 D10 -0.00628 0.03355 0.000001000.00000 90 D11 -0.14975 0.12031 0.000001000.00000 91 D12 -0.03358 0.02887 0.000001000.00000 92 D13 0.03883 -0.03482 0.000001000.00000 93 D14 -0.18416 0.12981 0.000001000.00000 94 D15 -0.06798 0.03837 0.000001000.00000 95 D16 0.00443 -0.02533 0.000001000.00000 96 D17 0.16105 -0.12948 0.000001000.00000 97 D18 0.15357 -0.08385 0.000001000.00000 98 D19 0.16087 -0.09819 0.000001000.00000 99 D20 0.07949 -0.07507 0.000001000.00000 100 D21 0.07201 -0.02944 0.000001000.00000 101 D22 0.07931 -0.04377 0.000001000.00000 102 D23 -0.02004 0.01901 0.000001000.00000 103 D24 -0.02752 0.06464 0.000001000.00000 104 D25 -0.02023 0.05030 0.000001000.00000 105 D26 0.00038 0.00599 0.000001000.00000 106 D27 -0.00505 0.01039 0.000001000.00000 107 D28 -0.00678 0.00150 0.000001000.00000 108 D29 -0.01843 0.02583 0.000001000.00000 109 D30 -0.02386 0.03022 0.000001000.00000 110 D31 -0.02559 0.02133 0.000001000.00000 111 D32 0.00973 -0.00071 0.000001000.00000 112 D33 0.00430 0.00369 0.000001000.00000 113 D34 0.00257 -0.00521 0.000001000.00000 114 D35 -0.02420 0.00999 0.000001000.00000 115 D36 -0.02495 0.04133 0.000001000.00000 116 D37 -0.03566 0.03647 0.000001000.00000 117 D38 -0.01986 -0.03899 0.000001000.00000 118 D39 -0.02061 -0.00764 0.000001000.00000 119 D40 -0.03132 -0.01251 0.000001000.00000 120 D41 -0.02524 -0.02677 0.000001000.00000 121 D42 -0.02599 0.00457 0.000001000.00000 122 D43 -0.03670 -0.00030 0.000001000.00000 123 D44 0.04862 -0.06745 0.000001000.00000 124 D45 0.02332 -0.02044 0.000001000.00000 125 D46 0.03517 -0.04004 0.000001000.00000 126 D47 -0.12512 0.11766 0.000001000.00000 127 D48 -0.02342 0.02486 0.000001000.00000 128 D49 0.06097 -0.06202 0.000001000.00000 129 D50 -0.12435 0.08483 0.000001000.00000 130 D51 -0.02266 -0.00797 0.000001000.00000 131 D52 0.06174 -0.09485 0.000001000.00000 132 D53 -0.11531 0.08724 0.000001000.00000 133 D54 -0.01362 -0.00556 0.000001000.00000 134 D55 0.07077 -0.09244 0.000001000.00000 135 D56 0.00680 0.00283 0.000001000.00000 136 D57 -0.00212 0.01050 0.000001000.00000 137 D58 0.00579 -0.00497 0.000001000.00000 138 D59 0.02876 -0.01926 0.000001000.00000 139 D60 0.01985 -0.01159 0.000001000.00000 140 D61 0.02776 -0.02705 0.000001000.00000 141 D62 0.00305 -0.00039 0.000001000.00000 142 D63 -0.00587 0.00729 0.000001000.00000 143 D64 0.00204 -0.00818 0.000001000.00000 144 D65 -0.00349 -0.00462 0.000001000.00000 145 D66 0.02549 -0.04738 0.000001000.00000 146 D67 -0.16134 0.12352 0.000001000.00000 147 D68 -0.02971 0.03012 0.000001000.00000 148 D69 -0.00074 -0.01265 0.000001000.00000 149 D70 -0.03355 0.00774 0.000001000.00000 150 D71 -0.18757 0.15826 0.000001000.00000 151 D72 0.16308 -0.10634 0.000001000.00000 152 D73 0.19205 -0.14911 0.000001000.00000 153 D74 0.15924 -0.12872 0.000001000.00000 154 D75 0.00522 0.02180 0.000001000.00000 155 D76 0.00441 -0.04487 0.000001000.00000 156 D77 0.00535 -0.04718 0.000001000.00000 157 D78 -0.00140 -0.02994 0.000001000.00000 158 D79 -0.00046 -0.03224 0.000001000.00000 159 D80 -0.18887 0.10673 0.000001000.00000 160 D81 -0.18793 0.10443 0.000001000.00000 161 D82 0.04061 -0.00586 0.000001000.00000 162 D83 0.03045 -0.03621 0.000001000.00000 163 D84 0.00260 0.05114 0.000001000.00000 164 D85 -0.00756 0.02079 0.000001000.00000 165 D86 0.04028 0.01649 0.000001000.00000 166 D87 0.03012 -0.01386 0.000001000.00000 167 D88 0.19477 -0.11617 0.000001000.00000 168 D89 0.18461 -0.14652 0.000001000.00000 169 D90 0.00357 0.02213 0.000001000.00000 170 D91 0.02767 -0.00835 0.000001000.00000 171 D92 0.09233 -0.08030 0.000001000.00000 172 D93 -0.00350 -0.07016 0.000001000.00000 173 D94 0.00471 -0.04604 0.000001000.00000 174 D95 0.00316 0.06222 0.000001000.00000 175 D96 0.00250 0.06408 0.000001000.00000 RFO step: Lambda0=4.356626919D-07 Lambda=-1.82708677D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02710459 RMS(Int)= 0.00035796 Iteration 2 RMS(Cart)= 0.00037851 RMS(Int)= 0.00017809 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00017809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63904 0.00120 0.00000 0.00176 0.00183 2.64087 R2 2.61520 0.00920 0.00000 0.02027 0.02030 2.63550 R3 2.07458 0.00173 0.00000 0.00352 0.00352 2.07810 R4 2.64710 -0.00493 0.00000 -0.01255 -0.01252 2.63459 R5 2.07730 -0.00007 0.00000 0.00042 0.00042 2.07772 R6 2.82249 -0.00072 0.00000 -0.00743 -0.00696 2.81553 R7 4.05442 0.00120 0.00000 0.03459 0.03455 4.08897 R8 2.08513 -0.00089 0.00000 -0.00206 -0.00206 2.08307 R9 2.88849 -0.00458 0.00000 -0.01275 -0.01269 2.87580 R10 2.12742 -0.00103 0.00000 -0.00383 -0.00341 2.12401 R11 2.13423 -0.00184 0.00000 -0.00602 -0.00602 2.12821 R12 2.81646 -0.00158 0.00000 -0.00238 -0.00225 2.81422 R13 2.13303 -0.00170 0.00000 -0.00503 -0.00503 2.12800 R14 2.12703 -0.00151 0.00000 -0.00359 -0.00359 2.12344 R15 4.15494 -0.00011 0.00000 -0.03849 -0.03854 4.11640 R16 2.07912 0.00151 0.00000 0.00392 0.00392 2.08304 R17 2.66018 0.00098 0.00000 0.00411 0.00398 2.66416 R18 2.79786 0.00566 0.00000 0.01548 0.01545 2.81332 R19 2.05929 0.00214 0.00000 0.00556 0.00556 2.06484 R20 2.80077 0.00673 0.00000 0.01422 0.01423 2.81500 R21 5.65643 -0.00208 0.00000 -0.13656 -0.13700 5.51943 R22 2.06110 0.00208 0.00000 0.00412 0.00412 2.06522 R23 2.66442 -0.00043 0.00000 -0.00106 -0.00104 2.66338 R24 2.30989 -0.00471 0.00000 -0.00383 -0.00383 2.30606 R25 2.66798 -0.00030 0.00000 -0.00376 -0.00376 2.66422 R26 2.31177 -0.00663 0.00000 -0.00567 -0.00567 2.30611 A1 2.06684 -0.00207 0.00000 -0.00436 -0.00440 2.06244 A2 2.09899 0.00061 0.00000 0.00125 0.00126 2.10025 A3 2.10482 0.00147 0.00000 0.00320 0.00322 2.10804 A4 2.05900 0.00051 0.00000 0.00078 0.00074 2.05974 A5 2.09807 0.00047 0.00000 0.00350 0.00351 2.10157 A6 2.11230 -0.00092 0.00000 -0.00361 -0.00359 2.10872 A7 2.07533 0.00082 0.00000 0.01074 0.01069 2.08602 A8 1.60547 0.00066 0.00000 0.00865 0.00866 1.61413 A9 2.11215 -0.00105 0.00000 -0.00747 -0.00757 2.10458 A10 1.79002 -0.00068 0.00000 -0.03323 -0.03322 1.75680 A11 2.02029 0.00008 0.00000 0.00088 0.00098 2.02127 A12 1.68422 0.00029 0.00000 0.01333 0.01346 1.69767 A13 1.97786 0.00175 0.00000 0.00496 0.00455 1.98241 A14 1.94281 0.00001 0.00000 -0.01433 -0.01397 1.92885 A15 1.85806 -0.00046 0.00000 0.01073 0.01073 1.86879 A16 1.92297 -0.00132 0.00000 -0.00340 -0.00347 1.91950 A17 1.90167 -0.00032 0.00000 0.00202 0.00211 1.90377 A18 1.85477 0.00027 0.00000 0.00066 0.00057 1.85535 A19 1.97889 0.00023 0.00000 0.00128 0.00123 1.98013 A20 1.90278 -0.00036 0.00000 0.00129 0.00138 1.90417 A21 1.93015 -0.00055 0.00000 -0.00863 -0.00870 1.92145 A22 1.87328 0.00041 0.00000 0.00132 0.00129 1.87457 A23 1.92327 0.00015 0.00000 0.00128 0.00132 1.92459 A24 1.84995 0.00013 0.00000 0.00402 0.00401 1.85396 A25 2.09855 -0.00131 0.00000 -0.00745 -0.00754 2.09102 A26 1.61987 -0.00049 0.00000 0.00084 0.00083 1.62071 A27 2.09928 0.00122 0.00000 0.00323 0.00317 2.10245 A28 1.71388 0.00083 0.00000 0.01840 0.01832 1.73220 A29 2.02774 0.00005 0.00000 -0.00400 -0.00415 2.02359 A30 1.69788 -0.00020 0.00000 0.00390 0.00407 1.70194 A31 1.87481 -0.00048 0.00000 0.00003 -0.00042 1.87440 A32 1.75600 0.00063 0.00000 -0.00772 -0.00775 1.74826 A33 1.54542 0.00032 0.00000 0.01045 0.01079 1.55621 A34 1.87323 -0.00183 0.00000 -0.00661 -0.00654 1.86670 A35 2.20124 0.00061 0.00000 -0.00144 -0.00148 2.19976 A36 2.09480 0.00109 0.00000 0.00642 0.00641 2.10122 A37 1.87423 0.00010 0.00000 0.00171 0.00115 1.87538 A38 1.69112 0.00107 0.00000 0.03111 0.03107 1.72220 A39 1.62169 -0.00101 0.00000 -0.03920 -0.03864 1.58305 A40 1.87339 -0.00207 0.00000 -0.00657 -0.00656 1.86683 A41 1.68005 -0.00057 0.00000 0.02622 0.02636 1.70641 A42 2.18375 0.00128 0.00000 0.01068 0.01055 2.19431 A43 0.98939 0.00061 0.00000 -0.00073 -0.00006 0.98933 A44 2.10106 0.00083 0.00000 0.00240 0.00248 2.10354 A45 2.29258 -0.00092 0.00000 -0.04108 -0.04129 2.25129 A46 1.89185 0.00346 0.00000 0.01242 0.01233 1.90418 A47 2.35222 0.00031 0.00000 0.00114 0.00111 2.35333 A48 2.03894 -0.00376 0.00000 -0.01324 -0.01327 2.02567 A49 1.89226 0.00375 0.00000 0.01265 0.01253 1.90479 A50 2.35593 0.00013 0.00000 -0.00192 -0.00191 2.35402 A51 2.03485 -0.00387 0.00000 -0.01049 -0.01048 2.02437 A52 1.26964 0.00055 0.00000 0.03923 0.03927 1.30891 A53 1.89402 -0.00331 0.00000 -0.01179 -0.01185 1.88217 D1 0.00545 -0.00013 0.00000 -0.00403 -0.00404 0.00141 D2 2.97108 0.00012 0.00000 -0.00016 -0.00022 2.97085 D3 -2.96770 -0.00038 0.00000 -0.00493 -0.00488 -2.97258 D4 -0.00207 -0.00013 0.00000 -0.00106 -0.00107 -0.00314 D5 0.59021 -0.00021 0.00000 0.00620 0.00621 0.59642 D6 -1.17570 -0.00067 0.00000 -0.01459 -0.01440 -1.19010 D7 -2.92303 -0.00033 0.00000 -0.02015 -0.02015 -2.94319 D8 -2.72041 -0.00004 0.00000 0.00690 0.00685 -2.71355 D9 1.79686 -0.00050 0.00000 -0.01389 -0.01375 1.78311 D10 0.04953 -0.00017 0.00000 -0.01945 -0.01951 0.03003 D11 -0.62112 0.00032 0.00000 0.01508 0.01503 -0.60609 D12 1.22071 0.00007 0.00000 -0.01632 -0.01645 1.20427 D13 2.94511 0.00068 0.00000 0.00368 0.00357 2.94868 D14 2.69794 -0.00009 0.00000 0.01042 0.01045 2.70839 D15 -1.74341 -0.00033 0.00000 -0.02098 -0.02103 -1.76444 D16 -0.01901 0.00027 0.00000 -0.00098 -0.00101 -0.02002 D17 0.61803 0.00084 0.00000 -0.02904 -0.02910 0.58893 D18 2.79709 0.00044 0.00000 -0.04117 -0.04127 2.75582 D19 -1.47206 0.00050 0.00000 -0.04159 -0.04170 -1.51376 D20 -1.11711 0.00020 0.00000 -0.02288 -0.02262 -1.13973 D21 1.06195 -0.00020 0.00000 -0.03501 -0.03479 1.02716 D22 3.07599 -0.00013 0.00000 -0.03543 -0.03522 3.04077 D23 -2.92639 0.00021 0.00000 -0.02039 -0.02037 -2.94676 D24 -0.74733 -0.00019 0.00000 -0.03252 -0.03254 -0.77986 D25 1.26671 -0.00012 0.00000 -0.03294 -0.03297 1.23374 D26 -1.10301 -0.00174 0.00000 0.03878 0.03870 -1.06431 D27 -3.03394 0.00006 0.00000 0.03360 0.03344 -3.00050 D28 1.13597 -0.00074 0.00000 0.03379 0.03412 1.17009 D29 0.99517 -0.00082 0.00000 0.04669 0.04650 1.04167 D30 -0.93576 0.00098 0.00000 0.04151 0.04125 -0.89451 D31 -3.04904 0.00017 0.00000 0.04170 0.04193 -3.00711 D32 3.05914 -0.00081 0.00000 0.04353 0.04334 3.10248 D33 1.12821 0.00099 0.00000 0.03835 0.03808 1.16629 D34 -0.98507 0.00018 0.00000 0.03853 0.03876 -0.94631 D35 -0.05233 0.00054 0.00000 0.03592 0.03598 -0.01635 D36 -2.13791 0.00011 0.00000 0.03255 0.03260 -2.10531 D37 2.11793 0.00047 0.00000 0.03184 0.03188 2.14981 D38 -2.24206 0.00024 0.00000 0.05387 0.05377 -2.18829 D39 1.95554 -0.00018 0.00000 0.05050 0.05039 2.00593 D40 -0.07180 0.00017 0.00000 0.04979 0.04967 -0.02213 D41 2.01267 0.00084 0.00000 0.05383 0.05381 2.06649 D42 -0.07291 0.00042 0.00000 0.05046 0.05043 -0.02248 D43 -2.10025 0.00077 0.00000 0.04975 0.04972 -2.05054 D44 -0.69422 -0.00044 0.00000 -0.00696 -0.00692 -0.70114 D45 1.51530 0.00085 0.00000 -0.01377 -0.01387 1.50143 D46 -2.71028 -0.00006 0.00000 -0.01278 -0.01286 -2.72315 D47 -0.53858 0.00017 0.00000 -0.02350 -0.02352 -0.56210 D48 1.17404 -0.00020 0.00000 -0.01300 -0.01323 1.16081 D49 2.96001 0.00004 0.00000 0.00028 0.00014 2.96014 D50 1.56379 0.00015 0.00000 -0.02020 -0.02013 1.54366 D51 -3.00677 -0.00022 0.00000 -0.00970 -0.00985 -3.01662 D52 -1.22080 0.00001 0.00000 0.00358 0.00352 -1.21728 D53 -2.71257 0.00061 0.00000 -0.01406 -0.01399 -2.72655 D54 -0.99995 0.00024 0.00000 -0.00356 -0.00370 -1.00365 D55 0.78602 0.00048 0.00000 0.00972 0.00967 0.79569 D56 0.97050 -0.00001 0.00000 0.03931 0.03930 1.00981 D57 2.92718 -0.00192 0.00000 0.02886 0.02882 2.95600 D58 -1.25644 -0.00068 0.00000 0.03691 0.03687 -1.21957 D59 -1.14304 0.00130 0.00000 0.04409 0.04409 -1.09894 D60 0.81364 -0.00060 0.00000 0.03364 0.03360 0.84725 D61 2.91320 0.00063 0.00000 0.04169 0.04166 2.95486 D62 3.08256 0.00111 0.00000 0.04326 0.04323 3.12579 D63 -1.24395 -0.00079 0.00000 0.03282 0.03275 -1.21120 D64 0.85561 0.00044 0.00000 0.04086 0.04080 0.89641 D65 0.07830 -0.00088 0.00000 -0.04859 -0.04849 0.02981 D66 1.88068 -0.00046 0.00000 -0.01567 -0.01583 1.86485 D67 -1.78191 -0.00030 0.00000 -0.00340 -0.00342 -1.78533 D68 -1.79726 -0.00061 0.00000 -0.03705 -0.03680 -1.83406 D69 0.00512 -0.00019 0.00000 -0.00413 -0.00415 0.00097 D70 -0.98983 -0.00081 0.00000 -0.01172 -0.01201 -1.00184 D71 2.62572 -0.00003 0.00000 0.00814 0.00827 2.63399 D72 1.84642 -0.00056 0.00000 -0.03541 -0.03524 1.81118 D73 -2.63439 -0.00014 0.00000 -0.00249 -0.00259 -2.63697 D74 2.65385 -0.00076 0.00000 -0.01008 -0.01045 2.64340 D75 -0.01378 0.00002 0.00000 0.00978 0.00983 -0.00396 D76 -1.96475 0.00114 0.00000 0.01985 0.02030 -1.94445 D77 1.19673 0.00049 0.00000 0.00375 0.00404 1.20078 D78 -0.00686 0.00028 0.00000 0.01453 0.01459 0.00773 D79 -3.12856 -0.00037 0.00000 -0.00158 -0.00167 -3.13023 D80 2.66910 0.00013 0.00000 0.01063 0.01073 2.67983 D81 -0.45260 -0.00051 0.00000 -0.00547 -0.00553 -0.45813 D82 1.92993 0.00001 0.00000 0.00428 0.00373 1.93366 D83 -1.18972 -0.00042 0.00000 -0.01494 -0.01551 -1.20523 D84 -0.00170 0.00001 0.00000 -0.00775 -0.00768 -0.00938 D85 -3.12134 -0.00042 0.00000 -0.02697 -0.02692 3.13492 D86 1.50057 0.00093 0.00000 0.02920 0.02952 1.53009 D87 -1.61908 0.00050 0.00000 0.00998 0.01028 -1.60880 D88 -2.65180 -0.00036 0.00000 -0.02246 -0.02240 -2.67420 D89 0.51174 -0.00079 0.00000 -0.04168 -0.04164 0.47009 D90 -1.27732 -0.00070 0.00000 0.01730 0.01741 -1.25991 D91 -3.13884 0.00146 0.00000 0.04224 0.04236 -3.09648 D92 1.34374 -0.00059 0.00000 0.02014 0.01958 1.36332 D93 -0.00264 0.00017 0.00000 0.01696 0.01683 0.01419 D94 3.12150 0.00055 0.00000 0.03239 0.03215 -3.12953 D95 0.00580 -0.00028 0.00000 -0.01949 -0.01939 -0.01359 D96 3.13166 0.00027 0.00000 -0.00670 -0.00652 3.12514 Item Value Threshold Converged? Maximum Force 0.009196 0.000450 NO RMS Force 0.001597 0.000300 NO Maximum Displacement 0.115490 0.001800 NO RMS Displacement 0.027091 0.001200 NO Predicted change in Energy=-1.014290D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122400 -1.474455 1.323007 2 6 0 0.179007 -0.078204 1.307191 3 6 0 1.427247 0.524924 1.159469 4 6 0 2.627683 -0.113273 1.768975 5 6 0 2.571233 -1.634016 1.776155 6 6 0 1.316304 -2.183307 1.192026 7 6 0 1.588886 -1.555874 -0.876073 8 6 0 1.613843 -0.146341 -0.889085 9 6 0 3.026061 0.261081 -1.131260 10 6 0 2.985180 -2.016950 -1.108732 11 1 0 -0.847039 -1.991569 1.277354 12 1 0 -0.744316 0.515592 1.246029 13 1 0 1.507672 1.606028 0.959871 14 1 0 3.563506 0.233865 1.252195 15 1 0 2.696413 0.257549 2.830150 16 1 0 1.303705 -3.270776 1.012274 17 1 0 2.636480 -2.000166 2.839053 18 1 0 3.465983 -2.056010 1.243248 19 1 0 0.788972 0.503714 -1.191367 20 1 0 0.743623 -2.186502 -1.162015 21 8 0 3.825824 -0.893635 -1.247114 22 8 0 3.527867 -3.105870 -1.203439 23 8 0 3.606600 1.328702 -1.242276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397487 0.000000 3 C 2.393092 1.394163 0.000000 4 C 2.885853 2.492085 1.489913 0.000000 5 C 2.495514 2.891924 2.519927 1.521808 0.000000 6 C 1.394645 2.395447 2.710698 2.517465 1.489220 7 C 2.644459 2.989634 2.915353 3.186923 2.829386 8 C 2.980208 2.624314 2.163790 2.845039 3.198949 9 C 4.179325 3.763891 2.805933 2.951306 3.500189 10 C 3.795150 4.179716 3.746066 3.468860 2.939483 11 H 1.099684 2.171319 3.393967 3.980375 3.472929 12 H 2.171960 1.099482 2.173308 3.469773 3.986818 13 H 3.397090 2.173159 1.102313 2.205690 3.506476 14 H 3.842471 3.399301 2.157989 1.123980 2.179018 15 H 3.449182 2.961329 2.115053 1.126199 2.169008 16 H 2.172281 3.397710 3.800561 3.506471 2.206609 17 H 2.982510 3.475588 3.264863 2.169219 1.126088 18 H 3.394719 3.836668 3.290089 2.180222 1.123676 19 H 3.267958 2.636946 2.436037 3.539090 4.068480 20 H 2.658621 3.295556 3.634345 4.054462 3.504032 21 O 4.545132 4.526442 3.682000 3.337858 3.355937 22 O 4.543308 5.165742 4.814416 4.312912 3.458248 23 O 5.155387 4.497507 3.341260 3.479253 4.354378 6 7 8 9 10 6 C 0.000000 7 C 2.178303 0.000000 8 C 2.927248 1.409814 0.000000 9 C 3.781000 2.330648 1.489632 0.000000 10 C 2.847158 1.488744 2.329804 2.278509 0.000000 11 H 2.173499 3.280368 3.762215 5.086921 4.514417 12 H 3.396046 3.773344 3.249274 4.464530 5.086041 13 H 3.801260 3.657173 2.549649 2.913283 4.425846 14 H 3.300948 3.410545 2.920758 2.443450 3.312794 15 H 3.247450 4.272144 3.894585 3.975104 4.557578 16 H 1.102296 2.566723 3.670618 4.476076 2.982969 17 H 2.118751 3.885487 4.287361 4.585673 3.963190 18 H 2.154055 2.874918 3.409414 3.346749 2.400938 19 H 3.630251 2.231855 1.092867 2.251011 3.344234 20 H 2.422701 1.092668 2.234732 3.346809 2.248592 21 O 3.729658 2.362229 2.362095 1.409401 1.409847 22 O 3.388271 2.503857 3.538519 3.404905 1.220338 23 O 4.848246 3.539217 2.504312 1.220314 3.405493 11 12 13 14 15 11 H 0.000000 12 H 2.509460 0.000000 13 H 4.311400 2.518410 0.000000 14 H 4.940253 4.317030 2.488924 0.000000 15 H 4.475015 3.796663 2.594118 1.800653 0.000000 16 H 2.516414 4.311103 4.881349 4.176933 4.206351 17 H 3.817576 4.505169 4.220210 2.892817 2.258528 18 H 4.313639 4.933536 4.162429 2.291968 2.909133 19 H 3.872668 2.879586 2.521795 3.707001 4.457750 20 H 2.918686 3.913305 4.412421 4.431515 5.071899 21 O 5.423472 5.393317 4.061148 2.754380 4.384618 22 O 5.151292 6.112809 5.564448 4.145508 5.317306 23 O 6.099807 5.077725 3.054809 2.724502 4.308186 16 17 18 19 20 16 H 0.000000 17 H 2.593812 0.000000 18 H 2.490874 1.799386 0.000000 19 H 4.400881 5.091855 4.432373 0.000000 20 H 2.493366 4.430144 3.635046 2.690758 0.000000 21 O 4.137236 4.397239 2.771733 3.343376 3.343458 22 O 3.143799 4.284728 2.663139 4.531091 2.932399 23 O 5.616183 5.355347 4.201652 2.936362 4.534285 21 22 23 21 O 0.000000 22 O 2.232638 0.000000 23 O 2.233128 4.435441 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.319179 0.659387 -0.675617 2 6 0 2.290898 -0.737571 -0.649604 3 6 0 1.340285 -1.358335 0.159517 4 6 0 0.956006 -0.730305 1.454796 5 6 0 0.975916 0.791048 1.423406 6 6 0 1.397296 1.351302 0.109506 7 6 0 -0.289768 0.701256 -1.105508 8 6 0 -0.294184 -0.708543 -1.100747 9 6 0 -1.428818 -1.136647 -0.235681 10 6 0 -1.420211 1.141835 -0.242753 11 1 0 2.939539 1.188709 -1.413368 12 1 0 2.885884 -1.319765 -1.367868 13 1 0 1.156537 -2.442199 0.078469 14 1 0 -0.054951 -1.094432 1.784506 15 1 0 1.690134 -1.092166 2.228384 16 1 0 1.257510 2.437133 -0.018896 17 1 0 1.702112 1.166126 2.198023 18 1 0 -0.030856 1.196343 1.714599 19 1 0 0.058324 -1.350508 -1.911904 20 1 0 0.068495 1.340228 -1.916240 21 8 0 -2.077572 0.006375 0.273268 22 8 0 -1.876980 2.222632 0.092605 23 8 0 -1.889489 -2.212760 0.109177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198722 0.8814042 0.6761678 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5884351543 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.008858 0.001561 -0.008523 Ang= -1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.503549312777E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9989 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 0.000456151 -0.000001072 0.000000996 2 6 -0.000458053 -0.001133899 -0.000149157 3 6 0.000201120 0.000647804 -0.000118902 4 6 0.000277780 0.000130859 0.000072814 5 6 -0.000274123 -0.000024910 0.000263787 6 6 -0.000674843 0.000476675 -0.000455222 7 6 0.000367789 -0.000440899 -0.000192130 8 6 0.001426027 -0.000115960 -0.000475209 9 6 -0.000471821 -0.000263797 0.000444627 10 6 -0.000585307 0.000114829 0.000019538 11 1 0.000188864 0.000024906 -0.000031396 12 1 0.000018184 -0.000036851 0.000089641 13 1 -0.000100615 0.000088458 0.000102976 14 1 -0.000388457 0.000102268 -0.000470847 15 1 0.000208045 0.000104628 0.000113114 16 1 0.000022360 0.000131570 0.000117657 17 1 -0.000072123 -0.000099504 0.000082069 18 1 0.000219321 -0.000094835 0.000013648 19 1 0.000285593 0.000274406 0.000535598 20 1 0.000129341 0.000093330 0.000101564 21 8 -0.000877778 0.000132928 0.000172388 22 8 0.000084437 -0.000638768 -0.000063441 23 8 0.000018110 0.000527832 -0.000174112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426027 RMS 0.000370713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000927095 RMS 0.000187418 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 32 34 38 39 40 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06986 0.00044 0.00177 0.00782 0.01180 Eigenvalues --- 0.01278 0.01748 0.01834 0.01932 0.02298 Eigenvalues --- 0.02723 0.02985 0.03386 0.03620 0.03877 Eigenvalues --- 0.03961 0.04340 0.04878 0.04981 0.05643 Eigenvalues --- 0.05888 0.06821 0.06921 0.07136 0.07286 Eigenvalues --- 0.08240 0.08617 0.08960 0.09020 0.10299 Eigenvalues --- 0.10813 0.11286 0.11489 0.13898 0.15719 Eigenvalues --- 0.16043 0.18683 0.22159 0.24991 0.25310 Eigenvalues --- 0.27236 0.29897 0.30623 0.31358 0.31396 Eigenvalues --- 0.31661 0.32150 0.32737 0.32780 0.33254 Eigenvalues --- 0.33383 0.33574 0.34106 0.34258 0.34764 Eigenvalues --- 0.35789 0.41369 0.43138 0.48709 0.55057 Eigenvalues --- 0.60674 0.97219 1.018281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D8 D73 1 0.49416 0.48101 0.15882 -0.15332 -0.15069 D89 D5 R17 D74 D14 1 -0.14242 -0.14072 -0.13964 -0.13264 0.12953 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03541 0.10646 -0.00008 -0.06986 2 R2 0.05760 -0.10666 0.00058 0.00044 3 R3 -0.00296 0.00399 -0.00039 0.00177 4 R4 0.05521 -0.10167 -0.00028 0.00782 5 R5 -0.00290 0.00108 0.00019 0.01180 6 R6 0.03409 -0.02640 -0.00023 0.01278 7 R7 -0.35459 0.49416 0.00005 0.01748 8 R8 0.00746 -0.00267 -0.00004 0.01834 9 R9 0.00541 -0.00374 -0.00003 0.01932 10 R10 0.01395 -0.00356 -0.00005 0.02298 11 R11 -0.00273 0.00086 -0.00006 0.02723 12 R12 0.02833 -0.02576 -0.00014 0.02985 13 R13 -0.00311 0.00470 -0.00008 0.03386 14 R14 -0.00131 -0.00673 0.00012 0.03620 15 R15 -0.34415 0.48101 -0.00002 0.03877 16 R16 0.00748 -0.00341 0.00000 0.03961 17 R17 0.07356 -0.13964 0.00004 0.04340 18 R18 0.00486 -0.01021 -0.00010 0.04878 19 R19 0.01463 -0.00825 -0.00011 0.04981 20 R20 0.00251 -0.02147 -0.00006 0.05643 21 R21 0.16386 0.11987 0.00009 0.05888 22 R22 0.01456 -0.01192 -0.00002 0.06821 23 R23 -0.00203 -0.02024 0.00003 0.06921 24 R24 0.00113 -0.01588 -0.00006 0.07136 25 R25 -0.00082 -0.02312 -0.00008 0.07286 26 R26 0.00109 -0.01543 -0.00021 0.08240 27 A1 -0.01775 0.00822 -0.00009 0.08617 28 A2 0.02823 -0.03149 -0.00009 0.08960 29 A3 -0.00623 0.02186 -0.00019 0.09020 30 A4 -0.01979 0.01757 0.00008 0.10299 31 A5 0.02926 -0.03556 0.00013 0.10813 32 A6 -0.00496 0.01683 0.00011 0.11286 33 A7 -0.04203 0.03520 -0.00001 0.11489 34 A8 0.03147 -0.01747 -0.00012 0.13898 35 A9 -0.01847 0.01363 -0.00003 0.15719 36 A10 0.09494 -0.07310 -0.00010 0.16043 37 A11 -0.00655 0.00577 0.00016 0.18683 38 A12 0.04170 -0.04659 -0.00044 0.22159 39 A13 -0.02767 0.01774 0.00001 0.24991 40 A14 0.01013 0.02331 0.00030 0.25310 41 A15 0.00628 -0.02838 0.00054 0.27236 42 A16 0.00665 0.01053 -0.00003 0.29897 43 A17 0.00838 -0.01892 0.00018 0.30623 44 A18 -0.00220 -0.00783 -0.00005 0.31358 45 A19 -0.01130 0.01829 0.00008 0.31396 46 A20 0.00378 -0.02550 0.00014 0.31661 47 A21 0.00172 0.01112 -0.00065 0.32150 48 A22 0.00389 -0.02095 0.00006 0.32737 49 A23 -0.00260 0.00391 -0.00028 0.32780 50 A24 0.00580 0.01142 0.00018 0.33254 51 A25 -0.04242 0.04203 0.00049 0.33383 52 A26 0.04745 -0.04222 0.00000 0.33574 53 A27 -0.01799 0.01089 0.00003 0.34106 54 A28 0.08502 -0.08441 -0.00009 0.34258 55 A29 -0.00265 0.01089 -0.00031 0.34764 56 A30 0.03090 -0.03931 -0.00145 0.35789 57 A31 -0.01446 0.02646 -0.00006 0.41369 58 A32 0.03281 -0.04677 0.00020 0.43138 59 A33 0.15032 -0.10589 0.00087 0.48709 60 A34 -0.01518 0.01509 -0.00032 0.55057 61 A35 -0.04940 0.04119 -0.00029 0.60674 62 A36 -0.02634 0.01003 -0.00004 0.97219 63 A37 0.03141 -0.04803 0.00076 1.01828 64 A38 0.01111 -0.03100 0.000001000.00000 65 A39 0.12871 -0.08197 0.000001000.00000 66 A40 -0.00804 0.01652 0.000001000.00000 67 A41 0.01343 -0.01261 0.000001000.00000 68 A42 -0.06408 0.04158 0.000001000.00000 69 A43 0.02255 -0.01343 0.000001000.00000 70 A44 -0.02082 0.02709 0.000001000.00000 71 A45 0.11742 -0.09913 0.000001000.00000 72 A46 0.00520 -0.00442 0.000001000.00000 73 A47 0.00269 0.00169 0.000001000.00000 74 A48 -0.00788 0.00278 0.000001000.00000 75 A49 0.00824 -0.00785 0.000001000.00000 76 A50 0.00098 0.00426 0.000001000.00000 77 A51 -0.00923 0.00360 0.000001000.00000 78 A52 -0.11151 0.06740 0.000001000.00000 79 A53 0.00988 -0.01833 0.000001000.00000 80 D1 -0.01153 0.01751 0.000001000.00000 81 D2 0.01704 0.01182 0.000001000.00000 82 D3 -0.03916 0.02474 0.000001000.00000 83 D4 -0.01058 0.01904 0.000001000.00000 84 D5 0.14774 -0.14072 0.000001000.00000 85 D6 0.02776 -0.02451 0.000001000.00000 86 D7 -0.03439 0.04543 0.000001000.00000 87 D8 0.17893 -0.15332 0.000001000.00000 88 D9 0.05895 -0.03711 0.000001000.00000 89 D10 -0.00319 0.03283 0.000001000.00000 90 D11 -0.15050 0.11841 0.000001000.00000 91 D12 -0.02903 0.02942 0.000001000.00000 92 D13 0.03619 -0.03373 0.000001000.00000 93 D14 -0.18271 0.12953 0.000001000.00000 94 D15 -0.06125 0.04054 0.000001000.00000 95 D16 0.00398 -0.02262 0.000001000.00000 96 D17 0.16600 -0.12438 0.000001000.00000 97 D18 0.16201 -0.07895 0.000001000.00000 98 D19 0.16816 -0.09206 0.000001000.00000 99 D20 0.08329 -0.06949 0.000001000.00000 100 D21 0.07930 -0.02406 0.000001000.00000 101 D22 0.08545 -0.03718 0.000001000.00000 102 D23 -0.01430 0.02213 0.000001000.00000 103 D24 -0.01828 0.06755 0.000001000.00000 104 D25 -0.01214 0.05444 0.000001000.00000 105 D26 -0.00561 0.00544 0.000001000.00000 106 D27 -0.01017 0.01336 0.000001000.00000 107 D28 -0.01403 0.00431 0.000001000.00000 108 D29 -0.02584 0.02560 0.000001000.00000 109 D30 -0.03040 0.03352 0.000001000.00000 110 D31 -0.03427 0.02447 0.000001000.00000 111 D32 0.00229 0.00063 0.000001000.00000 112 D33 -0.00227 0.00855 0.000001000.00000 113 D34 -0.00614 -0.00050 0.000001000.00000 114 D35 -0.03170 0.00549 0.000001000.00000 115 D36 -0.03196 0.03799 0.000001000.00000 116 D37 -0.04211 0.03268 0.000001000.00000 117 D38 -0.02975 -0.04658 0.000001000.00000 118 D39 -0.03002 -0.01408 0.000001000.00000 119 D40 -0.04017 -0.01939 0.000001000.00000 120 D41 -0.03568 -0.03220 0.000001000.00000 121 D42 -0.03594 0.00030 0.000001000.00000 122 D43 -0.04609 -0.00502 0.000001000.00000 123 D44 0.04766 -0.06778 0.000001000.00000 124 D45 0.02416 -0.02031 0.000001000.00000 125 D46 0.03634 -0.04168 0.000001000.00000 126 D47 -0.11807 0.11949 0.000001000.00000 127 D48 -0.02140 0.02926 0.000001000.00000 128 D49 0.05899 -0.05812 0.000001000.00000 129 D50 -0.11766 0.08440 0.000001000.00000 130 D51 -0.02099 -0.00583 0.000001000.00000 131 D52 0.05939 -0.09321 0.000001000.00000 132 D53 -0.10997 0.08832 0.000001000.00000 133 D54 -0.01330 -0.00191 0.000001000.00000 134 D55 0.06709 -0.08929 0.000001000.00000 135 D56 0.00030 0.00537 0.000001000.00000 136 D57 -0.00752 0.01121 0.000001000.00000 137 D58 -0.00137 -0.00395 0.000001000.00000 138 D59 0.02016 -0.01533 0.000001000.00000 139 D60 0.01234 -0.00950 0.000001000.00000 140 D61 0.01849 -0.02465 0.000001000.00000 141 D62 -0.00497 0.00322 0.000001000.00000 142 D63 -0.01279 0.00906 0.000001000.00000 143 D64 -0.00665 -0.00610 0.000001000.00000 144 D65 0.00278 -0.00413 0.000001000.00000 145 D66 0.02456 -0.05144 0.000001000.00000 146 D67 -0.16197 0.12339 0.000001000.00000 147 D68 -0.02184 0.03130 0.000001000.00000 148 D69 -0.00006 -0.01601 0.000001000.00000 149 D70 -0.02761 0.00204 0.000001000.00000 150 D71 -0.18659 0.15882 0.000001000.00000 151 D72 0.16673 -0.10338 0.000001000.00000 152 D73 0.18852 -0.15069 0.000001000.00000 153 D74 0.16097 -0.13264 0.000001000.00000 154 D75 0.00198 0.02414 0.000001000.00000 155 D76 0.00364 -0.03927 0.000001000.00000 156 D77 0.00731 -0.04120 0.000001000.00000 157 D78 -0.00380 -0.02434 0.000001000.00000 158 D79 -0.00013 -0.02626 0.000001000.00000 159 D80 -0.18781 0.11188 0.000001000.00000 160 D81 -0.18414 0.10995 0.000001000.00000 161 D82 0.03994 -0.00790 0.000001000.00000 162 D83 0.03329 -0.03259 0.000001000.00000 163 D84 0.00390 0.05145 0.000001000.00000 164 D85 -0.00275 0.02675 0.000001000.00000 165 D86 0.03327 0.02041 0.000001000.00000 166 D87 0.02662 -0.00428 0.000001000.00000 167 D88 0.19418 -0.11773 0.000001000.00000 168 D89 0.18753 -0.14242 0.000001000.00000 169 D90 -0.00096 0.02814 0.000001000.00000 170 D91 0.01817 -0.00027 0.000001000.00000 171 D92 0.08683 -0.07499 0.000001000.00000 172 D93 -0.00613 -0.06679 0.000001000.00000 173 D94 -0.00087 -0.04730 0.000001000.00000 174 D95 0.00609 0.05680 0.000001000.00000 175 D96 0.00321 0.05832 0.000001000.00000 RFO step: Lambda0=9.973887850D-08 Lambda=-4.76747366D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06910768 RMS(Int)= 0.00191279 Iteration 2 RMS(Cart)= 0.00240924 RMS(Int)= 0.00094367 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00094366 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64087 -0.00050 0.00000 -0.00464 -0.00466 2.63621 R2 2.63550 -0.00071 0.00000 -0.00722 -0.00729 2.62820 R3 2.07810 -0.00018 0.00000 -0.00226 -0.00226 2.07584 R4 2.63459 0.00059 0.00000 0.00519 0.00525 2.63983 R5 2.07772 -0.00004 0.00000 0.00028 0.00028 2.07800 R6 2.81553 0.00006 0.00000 0.00238 0.00416 2.81968 R7 4.08897 -0.00011 0.00000 0.03652 0.03604 4.12501 R8 2.08307 0.00006 0.00000 0.00044 0.00044 2.08350 R9 2.87580 0.00027 0.00000 0.00411 0.00420 2.88000 R10 2.12401 -0.00001 0.00000 0.00128 0.00313 2.12714 R11 2.12821 0.00015 0.00000 0.00210 0.00210 2.13031 R12 2.81422 0.00017 0.00000 0.00381 0.00460 2.81882 R13 2.12800 0.00011 0.00000 0.00159 0.00159 2.12959 R14 2.12344 0.00020 0.00000 0.00364 0.00364 2.12708 R15 4.11640 -0.00011 0.00000 -0.04529 -0.04533 4.07107 R16 2.08304 -0.00015 0.00000 -0.00186 -0.00186 2.08118 R17 2.66416 0.00033 0.00000 0.00505 0.00459 2.66875 R18 2.81332 -0.00081 0.00000 -0.01004 -0.01016 2.80315 R19 2.06484 -0.00018 0.00000 -0.00163 -0.00163 2.06321 R20 2.81500 -0.00093 0.00000 -0.01377 -0.01383 2.80116 R21 5.51943 -0.00023 0.00000 -0.16874 -0.17039 5.34905 R22 2.06522 -0.00020 0.00000 -0.00294 -0.00294 2.06228 R23 2.66338 -0.00008 0.00000 0.00183 0.00210 2.66549 R24 2.30606 0.00049 0.00000 0.00284 0.00284 2.30889 R25 2.66422 0.00004 0.00000 -0.00084 -0.00060 2.66363 R26 2.30611 0.00061 0.00000 0.00285 0.00285 2.30896 A1 2.06244 0.00022 0.00000 -0.00361 -0.00399 2.05846 A2 2.10025 -0.00003 0.00000 0.00416 0.00421 2.10446 A3 2.10804 -0.00018 0.00000 -0.00173 -0.00152 2.10651 A4 2.05974 0.00001 0.00000 0.00576 0.00551 2.06525 A5 2.10157 -0.00004 0.00000 -0.00161 -0.00163 2.09995 A6 2.10872 0.00003 0.00000 -0.00193 -0.00186 2.10686 A7 2.08602 -0.00012 0.00000 0.00745 0.00799 2.09401 A8 1.61413 -0.00008 0.00000 0.02161 0.02096 1.63509 A9 2.10458 0.00014 0.00000 -0.00789 -0.00839 2.09619 A10 1.75680 0.00000 0.00000 -0.04763 -0.04857 1.70823 A11 2.02127 0.00000 0.00000 0.00310 0.00321 2.02448 A12 1.69767 0.00005 0.00000 0.01809 0.01943 1.71710 A13 1.98241 -0.00013 0.00000 -0.00729 -0.00833 1.97408 A14 1.92885 -0.00010 0.00000 -0.01027 -0.00946 1.91938 A15 1.86879 0.00009 0.00000 0.01286 0.01283 1.88162 A16 1.91950 0.00016 0.00000 0.00552 0.00522 1.92473 A17 1.90377 -0.00001 0.00000 0.00346 0.00442 1.90819 A18 1.85535 0.00000 0.00000 -0.00371 -0.00410 1.85125 A19 1.98013 -0.00001 0.00000 0.00479 0.00457 1.98469 A20 1.90417 0.00004 0.00000 -0.00003 0.00074 1.90491 A21 1.92145 0.00002 0.00000 -0.00024 -0.00085 1.92060 A22 1.87457 0.00000 0.00000 -0.00792 -0.00798 1.86659 A23 1.92459 -0.00001 0.00000 -0.00245 -0.00224 1.92235 A24 1.85396 -0.00003 0.00000 0.00581 0.00577 1.85972 A25 2.09102 0.00006 0.00000 -0.00434 -0.00382 2.08720 A26 1.62071 0.00009 0.00000 -0.01138 -0.01201 1.60870 A27 2.10245 -0.00009 0.00000 0.00121 0.00107 2.10352 A28 1.73220 0.00004 0.00000 0.03632 0.03521 1.76741 A29 2.02359 0.00000 0.00000 -0.00594 -0.00648 2.01710 A30 1.70194 -0.00005 0.00000 -0.00053 0.00094 1.70289 A31 1.87440 -0.00014 0.00000 0.00355 0.00049 1.87489 A32 1.74826 0.00003 0.00000 -0.03880 -0.03835 1.70990 A33 1.55621 0.00004 0.00000 0.02737 0.02931 1.58552 A34 1.86670 0.00015 0.00000 0.00453 0.00483 1.87152 A35 2.19976 0.00000 0.00000 -0.00324 -0.00335 2.19641 A36 2.10122 -0.00013 0.00000 -0.00011 -0.00008 2.10113 A37 1.87538 0.00006 0.00000 -0.00127 -0.00497 1.87041 A38 1.72220 -0.00003 0.00000 0.06238 0.06231 1.78450 A39 1.58305 -0.00019 0.00000 -0.05919 -0.05623 1.52681 A40 1.86683 0.00021 0.00000 0.00261 0.00261 1.86945 A41 1.70641 0.00017 0.00000 0.07818 0.07831 1.78472 A42 2.19431 -0.00001 0.00000 0.01296 0.01298 2.20729 A43 0.98933 -0.00003 0.00000 -0.00022 0.00283 0.99216 A44 2.10354 -0.00012 0.00000 -0.01203 -0.01192 2.09162 A45 2.25129 -0.00021 0.00000 -0.08994 -0.09120 2.16010 A46 1.90418 -0.00042 0.00000 -0.00768 -0.00792 1.89626 A47 2.35333 -0.00004 0.00000 0.00136 0.00148 2.35481 A48 2.02567 0.00046 0.00000 0.00632 0.00643 2.03210 A49 1.90479 -0.00047 0.00000 -0.00990 -0.01026 1.89453 A50 2.35402 0.00000 0.00000 -0.00232 -0.00218 2.35184 A51 2.02437 0.00047 0.00000 0.01218 0.01234 2.03671 A52 1.30891 0.00007 0.00000 0.04200 0.04110 1.35001 A53 1.88217 0.00053 0.00000 0.01052 0.01061 1.89278 D1 0.00141 -0.00001 0.00000 -0.01218 -0.01206 -0.01065 D2 2.97085 0.00003 0.00000 0.00201 0.00151 2.97237 D3 -2.97258 -0.00001 0.00000 -0.00413 -0.00347 -2.97605 D4 -0.00314 0.00003 0.00000 0.01006 0.01011 0.00697 D5 0.59642 0.00004 0.00000 0.01575 0.01588 0.61230 D6 -1.19010 -0.00006 0.00000 -0.01904 -0.01730 -1.20740 D7 -2.94319 -0.00005 0.00000 -0.01170 -0.01128 -2.95447 D8 -2.71355 0.00006 0.00000 0.00825 0.00785 -2.70571 D9 1.78311 -0.00005 0.00000 -0.02654 -0.02533 1.75778 D10 0.03003 -0.00004 0.00000 -0.01920 -0.01932 0.01071 D11 -0.60609 0.00004 0.00000 0.01849 0.01835 -0.58774 D12 1.20427 -0.00004 0.00000 -0.02276 -0.02431 1.17996 D13 2.94868 -0.00001 0.00000 0.01039 0.00975 2.95843 D14 2.70839 0.00001 0.00000 0.00420 0.00469 2.71308 D15 -1.76444 -0.00007 0.00000 -0.03705 -0.03797 -1.80241 D16 -0.02002 -0.00004 0.00000 -0.00390 -0.00391 -0.02393 D17 0.58893 -0.00020 0.00000 -0.03475 -0.03466 0.55427 D18 2.75582 -0.00016 0.00000 -0.04093 -0.04120 2.71462 D19 -1.51376 -0.00016 0.00000 -0.04345 -0.04387 -1.55763 D20 -1.13973 -0.00006 0.00000 -0.03366 -0.03209 -1.17181 D21 1.02716 -0.00003 0.00000 -0.03984 -0.03863 0.98854 D22 3.04077 -0.00003 0.00000 -0.04236 -0.04129 2.99948 D23 -2.94676 -0.00012 0.00000 -0.02963 -0.02914 -2.97590 D24 -0.77986 -0.00008 0.00000 -0.03581 -0.03568 -0.81555 D25 1.23374 -0.00008 0.00000 -0.03833 -0.03835 1.19539 D26 -1.06431 0.00031 0.00000 0.12204 0.12135 -0.94296 D27 -3.00050 0.00008 0.00000 0.09493 0.09461 -2.90589 D28 1.17009 0.00024 0.00000 0.11152 0.11268 1.28277 D29 1.04167 0.00017 0.00000 0.12728 0.12644 1.16811 D30 -0.89451 -0.00006 0.00000 0.10016 0.09969 -0.79482 D31 -3.00711 0.00010 0.00000 0.11676 0.11776 -2.88935 D32 3.10248 0.00018 0.00000 0.12395 0.12302 -3.05769 D33 1.16629 -0.00005 0.00000 0.09683 0.09628 1.26257 D34 -0.94631 0.00011 0.00000 0.11343 0.11435 -0.83196 D35 -0.01635 0.00005 0.00000 0.03585 0.03605 0.01970 D36 -2.10531 0.00004 0.00000 0.04282 0.04270 -2.06261 D37 2.14981 0.00004 0.00000 0.03597 0.03580 2.18561 D38 -2.18829 0.00015 0.00000 0.05050 0.05058 -2.13771 D39 2.00593 0.00014 0.00000 0.05746 0.05723 2.06316 D40 -0.02213 0.00014 0.00000 0.05061 0.05033 0.02820 D41 2.06649 0.00006 0.00000 0.04986 0.04999 2.11648 D42 -0.02248 0.00005 0.00000 0.05682 0.05664 0.03417 D43 -2.05054 0.00005 0.00000 0.04997 0.04974 -2.00080 D44 -0.70114 0.00002 0.00000 -0.01109 -0.01158 -0.71272 D45 1.50143 -0.00011 0.00000 -0.02391 -0.02533 1.47609 D46 -2.72315 -0.00004 0.00000 -0.01901 -0.01968 -2.74282 D47 -0.56210 -0.00008 0.00000 -0.03040 -0.03088 -0.59298 D48 1.16081 0.00006 0.00000 -0.02296 -0.02480 1.13601 D49 2.96014 0.00003 0.00000 -0.00572 -0.00665 2.95349 D50 1.54366 -0.00004 0.00000 -0.03292 -0.03263 1.51102 D51 -3.01662 0.00010 0.00000 -0.02548 -0.02656 -3.04318 D52 -1.21728 0.00006 0.00000 -0.00824 -0.00841 -1.22569 D53 -2.72655 -0.00008 0.00000 -0.03172 -0.03138 -2.75794 D54 -1.00365 0.00006 0.00000 -0.02428 -0.02531 -1.02895 D55 0.79569 0.00002 0.00000 -0.00704 -0.00716 0.78853 D56 1.00981 0.00008 0.00000 0.11612 0.11607 1.12588 D57 2.95600 0.00022 0.00000 0.10640 0.10619 3.06219 D58 -1.21957 0.00010 0.00000 0.10827 0.10790 -1.11167 D59 -1.09894 0.00000 0.00000 0.11743 0.11725 -0.98169 D60 0.84725 0.00014 0.00000 0.10770 0.10737 0.95462 D61 2.95486 0.00001 0.00000 0.10958 0.10908 3.06394 D62 3.12579 0.00000 0.00000 0.11518 0.11510 -3.04229 D63 -1.21120 0.00014 0.00000 0.10546 0.10522 -1.10598 D64 0.89641 0.00002 0.00000 0.10733 0.10693 1.00334 D65 0.02981 -0.00004 0.00000 -0.13031 -0.12974 -0.09992 D66 1.86485 0.00004 0.00000 -0.05973 -0.06047 1.80438 D67 -1.78533 0.00017 0.00000 -0.05703 -0.05734 -1.84266 D68 -1.83406 -0.00008 0.00000 -0.08997 -0.08881 -1.92287 D69 0.00097 -0.00001 0.00000 -0.01940 -0.01954 -0.01857 D70 -1.00184 -0.00002 0.00000 -0.04055 -0.04221 -1.04406 D71 2.63399 0.00012 0.00000 -0.01669 -0.01641 2.61758 D72 1.81118 -0.00010 0.00000 -0.09271 -0.09202 1.71916 D73 -2.63697 -0.00003 0.00000 -0.02214 -0.02275 -2.65972 D74 2.64340 -0.00004 0.00000 -0.04330 -0.04542 2.59797 D75 -0.00396 0.00010 0.00000 -0.01943 -0.01962 -0.02358 D76 -1.94445 0.00009 0.00000 0.02449 0.02700 -1.91745 D77 1.20078 0.00007 0.00000 0.03777 0.03981 1.24059 D78 0.00773 0.00000 0.00000 0.01426 0.01386 0.02159 D79 -3.13023 -0.00002 0.00000 0.02753 0.02667 -3.10356 D80 2.67983 0.00006 0.00000 0.01562 0.01561 2.69544 D81 -0.45813 0.00004 0.00000 0.02890 0.02843 -0.42971 D82 1.93366 0.00013 0.00000 0.04210 0.03954 1.97320 D83 -1.20523 0.00005 0.00000 0.04697 0.04459 -1.16064 D84 -0.00938 0.00001 0.00000 0.01860 0.01893 0.00955 D85 3.13492 -0.00006 0.00000 0.02346 0.02398 -3.12429 D86 1.53009 0.00008 0.00000 0.11373 0.11451 1.64461 D87 -1.60880 0.00000 0.00000 0.11860 0.11957 -1.48923 D88 -2.67420 -0.00014 0.00000 0.00761 0.00770 -2.66650 D89 0.47009 -0.00022 0.00000 0.01248 0.01275 0.48285 D90 -1.25991 0.00011 0.00000 0.06748 0.06840 -1.19151 D91 -3.09648 -0.00003 0.00000 0.11469 0.11468 -2.98179 D92 1.36332 0.00005 0.00000 0.08906 0.08532 1.44864 D93 0.01419 -0.00001 0.00000 -0.00951 -0.01014 0.00405 D94 -3.12953 0.00005 0.00000 -0.01335 -0.01414 3.13951 D95 -0.01359 0.00000 0.00000 -0.00262 -0.00200 -0.01559 D96 3.12514 0.00002 0.00000 -0.01312 -0.01222 3.11292 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.288977 0.001800 NO RMS Displacement 0.068871 0.001200 NO Predicted change in Energy=-3.108685D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145528 -1.518555 1.310984 2 6 0 0.147023 -0.123535 1.313061 3 6 0 1.370416 0.538271 1.183592 4 6 0 2.605920 -0.056904 1.771551 5 6 0 2.592909 -1.580879 1.774026 6 6 0 1.365101 -2.171316 1.166655 7 6 0 1.558727 -1.530718 -0.881082 8 6 0 1.670379 -0.122910 -0.874986 9 6 0 3.098192 0.202360 -1.104760 10 6 0 2.912897 -2.077772 -1.140561 11 1 0 -0.799149 -2.076254 1.254150 12 1 0 -0.800326 0.432650 1.264283 13 1 0 1.394589 1.626480 1.008040 14 1 0 3.513633 0.324609 1.226062 15 1 0 2.698380 0.317219 2.830946 16 1 0 1.400322 -3.256644 0.983062 17 1 0 2.642811 -1.949148 2.837916 18 1 0 3.510370 -1.975323 1.254737 19 1 0 0.897326 0.590356 -1.165839 20 1 0 0.670149 -2.100404 -1.160232 21 8 0 3.816284 -1.002088 -1.257073 22 8 0 3.374947 -3.200215 -1.280356 23 8 0 3.746706 1.235228 -1.178539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395023 0.000000 3 C 2.397313 1.396940 0.000000 4 C 2.898633 2.502165 1.492112 0.000000 5 C 2.491579 2.884216 2.516724 1.524033 0.000000 6 C 1.390786 2.387166 2.709645 2.525128 1.491653 7 C 2.608147 2.964345 2.929002 3.210171 2.849850 8 C 3.008564 2.666114 2.182861 2.807802 3.161328 9 C 4.185163 3.829030 2.886972 2.929627 3.423837 10 C 3.739134 4.182029 3.824214 3.557884 2.973905 11 H 1.098487 2.170674 3.398195 3.992490 3.467236 12 H 2.168876 1.099632 2.174807 3.478433 3.978465 13 H 3.397524 2.170716 1.102543 2.209989 3.508540 14 H 3.840390 3.397420 2.154259 1.125634 2.186065 15 H 3.492478 3.001277 2.127470 1.127313 2.175081 16 H 2.168639 3.390581 3.800327 3.509063 2.203651 17 H 2.958606 3.447754 3.247003 2.172345 1.126931 18 H 3.396169 3.839874 3.301912 2.182994 1.125603 19 H 3.338766 2.686548 2.397155 3.459263 4.028905 20 H 2.592428 3.209183 3.598123 4.064291 3.546376 21 O 4.509557 4.565187 3.783097 3.395721 3.319519 22 O 4.469023 5.158611 4.905656 4.448140 3.544444 23 O 5.171994 4.583888 3.422304 3.416728 4.240206 6 7 8 9 10 6 C 0.000000 7 C 2.154317 0.000000 8 C 2.908171 1.412241 0.000000 9 C 3.714468 2.328850 1.482312 0.000000 10 C 2.779868 1.483365 2.331494 2.287928 0.000000 11 H 2.168103 3.227446 3.800965 5.093703 4.417457 12 H 3.388104 3.744668 3.315041 4.567696 5.086602 13 H 3.801221 3.682882 2.584997 3.065014 4.543481 14 H 3.293836 3.421103 2.830593 2.370710 3.425378 15 H 3.277240 4.300328 3.870972 3.957629 4.642721 16 H 1.101310 2.545377 3.653158 4.382519 2.861363 17 H 2.115423 3.896314 4.250459 4.514538 3.989707 18 H 2.156004 2.927167 3.369380 3.237194 2.470814 19 H 3.645021 2.239977 1.091310 2.235640 3.343961 20 H 2.429484 1.091806 2.234347 3.346819 2.242949 21 O 3.640035 2.348911 2.350288 1.410514 1.409531 22 O 3.329561 2.499058 3.541141 3.418324 1.221848 23 O 4.772475 3.539235 2.499563 1.221814 3.416525 11 12 13 14 15 11 H 0.000000 12 H 2.508925 0.000000 13 H 4.310834 2.511680 0.000000 14 H 4.936093 4.315481 2.496547 0.000000 15 H 4.521914 3.835192 2.595577 1.800095 0.000000 16 H 2.510873 4.304978 4.883191 4.165394 4.227544 17 H 3.790984 4.472636 4.206140 2.919996 2.267059 18 H 4.310701 4.937664 4.184540 2.300113 2.898191 19 H 3.980601 2.968566 2.458978 3.554838 4.392344 20 H 2.826422 3.802227 4.372171 4.434015 5.088037 21 O 5.363050 5.452412 4.231397 2.831551 4.438714 22 O 5.010996 6.091453 5.696978 4.327326 5.452787 23 O 6.127698 5.223697 3.235222 2.581793 4.244726 16 17 18 19 20 16 H 0.000000 17 H 2.587239 0.000000 18 H 2.483524 1.805491 0.000000 19 H 4.435110 5.052312 4.389750 0.000000 20 H 2.542391 4.460881 3.730225 2.700339 0.000000 21 O 3.992255 4.363817 2.711082 3.326338 3.333744 22 O 3.004228 4.365931 2.818759 4.529917 2.922319 23 O 5.509533 5.243162 4.035384 2.921470 4.537839 21 22 23 21 O 0.000000 22 O 2.242116 0.000000 23 O 2.239775 4.452159 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.252376 0.856590 -0.602682 2 6 0 2.350378 -0.529899 -0.721572 3 6 0 1.471868 -1.322660 0.020849 4 6 0 1.021913 -0.873594 1.370767 5 6 0 0.926041 0.642287 1.495622 6 6 0 1.273717 1.370730 0.241221 7 6 0 -0.310309 0.729571 -1.070594 8 6 0 -0.283217 -0.681918 -1.107870 9 6 0 -1.397299 -1.162167 -0.256148 10 6 0 -1.457110 1.124639 -0.216697 11 1 0 2.812815 1.516419 -1.278852 12 1 0 2.996369 -0.976763 -1.491116 13 1 0 1.403147 -2.405304 -0.176029 14 1 0 0.033790 -1.349227 1.624613 15 1 0 1.760014 -1.264458 2.127911 16 1 0 1.039712 2.446880 0.236018 17 1 0 1.644420 0.993876 2.289531 18 1 0 -0.103768 0.936461 1.841938 19 1 0 0.078471 -1.302274 -1.929634 20 1 0 0.048658 1.396913 -1.856620 21 8 0 -2.080092 -0.043905 0.266187 22 8 0 -1.951290 2.189803 0.121126 23 8 0 -1.819089 -2.260149 0.074543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2181799 0.8807023 0.6734002 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4295280719 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999291 -0.031673 -0.000457 -0.020343 Ang= -4.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.497886716517E-01 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 0.9989 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 -0.003487904 0.002148117 -0.000107703 2 6 0.002337435 0.003636733 0.000474426 3 6 -0.000167110 -0.002384998 0.001097677 4 6 -0.001797493 -0.000389518 -0.000612163 5 6 0.000735135 0.000615551 -0.000490746 6 6 0.005068973 -0.002222356 0.000748501 7 6 -0.002825546 0.002159666 0.001057069 8 6 -0.005836591 -0.000639502 0.001451280 9 6 0.003088171 0.000161290 0.000358475 10 6 0.002780110 -0.000553218 -0.001570515 11 1 -0.000988982 -0.000187422 0.000166889 12 1 0.000228329 0.000167271 -0.000157398 13 1 0.000439841 -0.000598218 -0.000363884 14 1 -0.000504395 -0.000650814 0.001236478 15 1 -0.000662239 -0.000563319 -0.000995465 16 1 0.000026675 -0.001104840 -0.000282575 17 1 0.000446191 0.000262588 -0.000569034 18 1 -0.001055463 0.000692407 0.000240547 19 1 -0.001546713 -0.000259435 -0.000703839 20 1 -0.000803979 -0.000213971 -0.000512597 21 8 0.005209780 -0.000757427 -0.000627662 22 8 -0.000008419 0.003871669 0.000911499 23 8 -0.000675806 -0.003190256 -0.000749260 ------------------------------------------------------------------- Cartesian Forces: Max 0.005836591 RMS 0.001776012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004917273 RMS 0.001054969 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 39 41 42 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07018 0.00122 0.00276 0.00798 0.01132 Eigenvalues --- 0.01257 0.01756 0.01830 0.01932 0.02289 Eigenvalues --- 0.02713 0.03007 0.03413 0.03636 0.03878 Eigenvalues --- 0.03946 0.04362 0.04891 0.04970 0.05639 Eigenvalues --- 0.05840 0.06800 0.06914 0.07185 0.07297 Eigenvalues --- 0.08075 0.08608 0.08974 0.09018 0.10304 Eigenvalues --- 0.10732 0.11257 0.11601 0.13964 0.15726 Eigenvalues --- 0.16049 0.18680 0.22282 0.24990 0.25339 Eigenvalues --- 0.27435 0.29912 0.30596 0.31360 0.31397 Eigenvalues --- 0.31663 0.32172 0.32745 0.32791 0.33308 Eigenvalues --- 0.33462 0.33574 0.34107 0.34267 0.34701 Eigenvalues --- 0.36021 0.41389 0.43178 0.48811 0.55086 Eigenvalues --- 0.60685 0.97220 1.019381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D8 D73 1 0.49256 0.48405 0.16205 -0.15210 -0.14812 R17 D5 D89 D74 D14 1 -0.14045 -0.13974 -0.13890 -0.13329 0.12996 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03362 0.10673 0.00010 -0.07018 2 R2 0.05487 -0.10497 -0.00015 0.00122 3 R3 -0.00250 0.00412 0.00130 0.00276 4 R4 0.05444 -0.10412 0.00066 0.00798 5 R5 -0.00280 0.00096 -0.00038 0.01132 6 R6 0.02871 -0.02415 -0.00019 0.01257 7 R7 -0.34955 0.49256 -0.00033 0.01756 8 R8 0.00707 -0.00284 0.00035 0.01830 9 R9 0.00439 -0.00299 0.00016 0.01932 10 R10 0.01132 -0.00260 0.00039 0.02289 11 R11 -0.00284 0.00105 -0.00013 0.02713 12 R12 0.02778 -0.02629 0.00023 0.03007 13 R13 -0.00318 0.00494 0.00025 0.03413 14 R14 -0.00175 -0.00672 -0.00037 0.03636 15 R15 -0.32684 0.48405 -0.00005 0.03878 16 R16 0.00740 -0.00328 -0.00040 0.03946 17 R17 0.07071 -0.14045 0.00013 0.04362 18 R18 0.00515 -0.00977 -0.00019 0.04891 19 R19 0.01431 -0.00836 -0.00004 0.04970 20 R20 0.00455 -0.02211 -0.00005 0.05639 21 R21 0.20724 0.11252 -0.00038 0.05840 22 R22 0.01443 -0.01198 -0.00018 0.06800 23 R23 -0.00235 -0.02040 0.00019 0.06914 24 R24 0.00081 -0.01582 0.00009 0.07185 25 R25 -0.00152 -0.02282 0.00015 0.07297 26 R26 0.00077 -0.01535 0.00063 0.08075 27 A1 -0.01864 0.00994 -0.00039 0.08608 28 A2 0.02792 -0.03269 0.00040 0.08974 29 A3 -0.00513 0.02134 0.00016 0.09018 30 A4 -0.01848 0.01580 -0.00054 0.10304 31 A5 0.02737 -0.03439 0.00000 0.10732 32 A6 -0.00534 0.01739 -0.00063 0.11257 33 A7 -0.04102 0.03500 -0.00060 0.11601 34 A8 0.02592 -0.01919 -0.00055 0.13964 35 A9 -0.01824 0.01428 0.00030 0.15726 36 A10 0.10219 -0.07091 0.00040 0.16049 37 A11 -0.00482 0.00399 -0.00092 0.18680 38 A12 0.03581 -0.04620 -0.00305 0.22282 39 A13 -0.02585 0.01778 -0.00032 0.24990 40 A14 0.00907 0.02715 -0.00179 0.25339 41 A15 0.00492 -0.02910 -0.00443 0.27435 42 A16 0.00831 0.00824 0.00009 0.29912 43 A17 0.00680 -0.01877 -0.00027 0.30596 44 A18 -0.00182 -0.00830 0.00045 0.31360 45 A19 -0.01045 0.01715 -0.00047 0.31397 46 A20 0.00350 -0.02573 -0.00071 0.31663 47 A21 0.00119 0.01219 0.00290 0.32172 48 A22 0.00387 -0.02063 -0.00060 0.32745 49 A23 -0.00179 0.00372 0.00158 0.32791 50 A24 0.00482 0.01164 0.00011 0.33308 51 A25 -0.04206 0.04207 -0.00342 0.33462 52 A26 0.04566 -0.04000 -0.00010 0.33574 53 A27 -0.01724 0.01141 0.00007 0.34107 54 A28 0.08228 -0.08635 0.00053 0.34267 55 A29 -0.00456 0.01463 0.00123 0.34701 56 A30 0.02727 -0.04010 0.00863 0.36021 57 A31 -0.01627 0.02719 0.00014 0.41389 58 A32 0.03229 -0.04330 -0.00288 0.43178 59 A33 0.14838 -0.10946 -0.00476 0.48811 60 A34 -0.01377 0.01366 0.00110 0.55086 61 A35 -0.04976 0.04331 0.00049 0.60685 62 A36 -0.02453 0.00871 0.00015 0.97220 63 A37 0.03389 -0.04832 -0.00481 1.01938 64 A38 0.00007 -0.03540 0.000001000.00000 65 A39 0.13139 -0.07682 0.000001000.00000 66 A40 -0.01038 0.01828 0.000001000.00000 67 A41 0.00124 -0.01504 0.000001000.00000 68 A42 -0.06118 0.03821 0.000001000.00000 69 A43 0.01789 -0.01204 0.000001000.00000 70 A44 -0.01786 0.02703 0.000001000.00000 71 A45 0.12631 -0.09372 0.000001000.00000 72 A46 0.00748 -0.00575 0.000001000.00000 73 A47 0.00242 0.00238 0.000001000.00000 74 A48 -0.00986 0.00350 0.000001000.00000 75 A49 0.00909 -0.00727 0.000001000.00000 76 A50 0.00210 0.00391 0.000001000.00000 77 A51 -0.01121 0.00337 0.000001000.00000 78 A52 -0.11936 0.06994 0.000001000.00000 79 A53 0.00769 -0.01851 0.000001000.00000 80 D1 -0.01222 0.02112 0.000001000.00000 81 D2 0.01227 0.01430 0.000001000.00000 82 D3 -0.03793 0.02777 0.000001000.00000 83 D4 -0.01344 0.02094 0.000001000.00000 84 D5 0.14238 -0.13974 0.000001000.00000 85 D6 0.02709 -0.02309 0.000001000.00000 86 D7 -0.02999 0.04641 0.000001000.00000 87 D8 0.17160 -0.15210 0.000001000.00000 88 D9 0.05632 -0.03545 0.000001000.00000 89 D10 -0.00077 0.03405 0.000001000.00000 90 D11 -0.15097 0.11822 0.000001000.00000 91 D12 -0.02340 0.03015 0.000001000.00000 92 D13 0.03082 -0.03290 0.000001000.00000 93 D14 -0.17864 0.12996 0.000001000.00000 94 D15 -0.05107 0.04190 0.000001000.00000 95 D16 0.00315 -0.02115 0.000001000.00000 96 D17 0.17006 -0.12902 0.000001000.00000 97 D18 0.16909 -0.08488 0.000001000.00000 98 D19 0.17443 -0.09654 0.000001000.00000 99 D20 0.08712 -0.07155 0.000001000.00000 100 D21 0.08615 -0.02741 0.000001000.00000 101 D22 0.09149 -0.03907 0.000001000.00000 102 D23 -0.00711 0.01805 0.000001000.00000 103 D24 -0.00808 0.06220 0.000001000.00000 104 D25 -0.00274 0.05053 0.000001000.00000 105 D26 -0.02230 0.00155 0.000001000.00000 106 D27 -0.02312 0.01383 0.000001000.00000 107 D28 -0.03440 0.00603 0.000001000.00000 108 D29 -0.04289 0.02227 0.000001000.00000 109 D30 -0.04371 0.03455 0.000001000.00000 110 D31 -0.05498 0.02676 0.000001000.00000 111 D32 -0.01498 -0.00143 0.000001000.00000 112 D33 -0.01580 0.01085 0.000001000.00000 113 D34 -0.02708 0.00305 0.000001000.00000 114 D35 -0.04017 0.01385 0.000001000.00000 115 D36 -0.04078 0.04693 0.000001000.00000 116 D37 -0.04932 0.04088 0.000001000.00000 117 D38 -0.03954 -0.04083 0.000001000.00000 118 D39 -0.04015 -0.00775 0.000001000.00000 119 D40 -0.04868 -0.01380 0.000001000.00000 120 D41 -0.04608 -0.02453 0.000001000.00000 121 D42 -0.04669 0.00855 0.000001000.00000 122 D43 -0.05522 0.00251 0.000001000.00000 123 D44 0.04676 -0.06433 0.000001000.00000 124 D45 0.02601 -0.01642 0.000001000.00000 125 D46 0.03742 -0.03917 0.000001000.00000 126 D47 -0.10934 0.11351 0.000001000.00000 127 D48 -0.01753 0.02596 0.000001000.00000 128 D49 0.05723 -0.06256 0.000001000.00000 129 D50 -0.10869 0.07756 0.000001000.00000 130 D51 -0.01689 -0.00999 0.000001000.00000 131 D52 0.05787 -0.09850 0.000001000.00000 132 D53 -0.10179 0.08186 0.000001000.00000 133 D54 -0.00998 -0.00569 0.000001000.00000 134 D55 0.06477 -0.09421 0.000001000.00000 135 D56 -0.01687 0.00610 0.000001000.00000 136 D57 -0.02358 0.01136 0.000001000.00000 137 D58 -0.01971 -0.00298 0.000001000.00000 138 D59 0.00157 -0.01313 0.000001000.00000 139 D60 -0.00515 -0.00787 0.000001000.00000 140 D61 -0.00128 -0.02220 0.000001000.00000 141 D62 -0.02285 0.00556 0.000001000.00000 142 D63 -0.02956 0.01082 0.000001000.00000 143 D64 -0.02570 -0.00352 0.000001000.00000 144 D65 0.01646 0.00657 0.000001000.00000 145 D66 0.02671 -0.04651 0.000001000.00000 146 D67 -0.15714 0.12989 0.000001000.00000 147 D68 -0.00769 0.03873 0.000001000.00000 148 D69 0.00256 -0.01435 0.000001000.00000 149 D70 -0.01579 0.00047 0.000001000.00000 150 D71 -0.18128 0.16205 0.000001000.00000 151 D72 0.17572 -0.09504 0.000001000.00000 152 D73 0.18597 -0.14812 0.000001000.00000 153 D74 0.16762 -0.13329 0.000001000.00000 154 D75 0.00212 0.02829 0.000001000.00000 155 D76 0.00346 -0.04246 0.000001000.00000 156 D77 0.00545 -0.04300 0.000001000.00000 157 D78 -0.00536 -0.02611 0.000001000.00000 158 D79 -0.00338 -0.02665 0.000001000.00000 159 D80 -0.18566 0.11067 0.000001000.00000 160 D81 -0.18368 0.11013 0.000001000.00000 161 D82 0.03501 -0.01166 0.000001000.00000 162 D83 0.02831 -0.03422 0.000001000.00000 163 D84 0.00122 0.05020 0.000001000.00000 164 D85 -0.00548 0.02763 0.000001000.00000 165 D86 0.01410 0.01698 0.000001000.00000 166 D87 0.00740 -0.00559 0.000001000.00000 167 D88 0.18568 -0.11634 0.000001000.00000 168 D89 0.17898 -0.13890 0.000001000.00000 169 D90 -0.01324 0.02880 0.000001000.00000 170 D91 -0.00142 -0.00149 0.000001000.00000 171 D92 0.07411 -0.07606 0.000001000.00000 172 D93 -0.00466 -0.06673 0.000001000.00000 173 D94 0.00068 -0.04888 0.000001000.00000 174 D95 0.00587 0.05826 0.000001000.00000 175 D96 0.00440 0.05872 0.000001000.00000 RFO step: Lambda0=1.351072968D-07 Lambda=-1.07425274D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03776269 RMS(Int)= 0.00057785 Iteration 2 RMS(Cart)= 0.00074012 RMS(Int)= 0.00027215 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00027215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63621 0.00104 0.00000 0.00283 0.00281 2.63903 R2 2.62820 0.00478 0.00000 0.00802 0.00802 2.63622 R3 2.07584 0.00094 0.00000 0.00197 0.00197 2.07781 R4 2.63983 -0.00297 0.00000 -0.00538 -0.00539 2.63444 R5 2.07800 -0.00011 0.00000 -0.00035 -0.00035 2.07765 R6 2.81968 -0.00158 0.00000 -0.00581 -0.00528 2.81441 R7 4.12501 0.00037 0.00000 -0.01956 -0.01969 4.10532 R8 2.08350 -0.00052 0.00000 -0.00075 -0.00075 2.08276 R9 2.88000 -0.00169 0.00000 -0.00405 -0.00401 2.87599 R10 2.12714 -0.00098 0.00000 -0.00332 -0.00276 2.12438 R11 2.13031 -0.00118 0.00000 -0.00259 -0.00259 2.12772 R12 2.81882 -0.00099 0.00000 -0.00321 -0.00300 2.81581 R13 2.12959 -0.00060 0.00000 -0.00149 -0.00149 2.12810 R14 2.12708 -0.00121 0.00000 -0.00321 -0.00321 2.12387 R15 4.07107 0.00019 0.00000 0.02501 0.02502 4.09609 R16 2.08118 0.00114 0.00000 0.00218 0.00218 2.08335 R17 2.66875 -0.00236 0.00000 -0.00436 -0.00449 2.66426 R18 2.80315 0.00459 0.00000 0.01021 0.01019 2.81335 R19 2.06321 0.00090 0.00000 0.00158 0.00158 2.06480 R20 2.80116 0.00492 0.00000 0.01247 0.01244 2.81360 R21 5.34905 -0.00040 0.00000 0.08174 0.08124 5.43029 R22 2.06228 0.00111 0.00000 0.00259 0.00259 2.06487 R23 2.66549 -0.00009 0.00000 -0.00149 -0.00142 2.66407 R24 2.30889 -0.00301 0.00000 -0.00254 -0.00254 2.30635 R25 2.66363 -0.00044 0.00000 -0.00040 -0.00032 2.66331 R26 2.30896 -0.00366 0.00000 -0.00269 -0.00269 2.30627 A1 2.05846 -0.00125 0.00000 0.00190 0.00181 2.06027 A2 2.10446 0.00027 0.00000 -0.00255 -0.00255 2.10191 A3 2.10651 0.00098 0.00000 0.00170 0.00174 2.10825 A4 2.06525 0.00030 0.00000 -0.00271 -0.00281 2.06244 A5 2.09995 0.00011 0.00000 0.00121 0.00121 2.10116 A6 2.10686 -0.00042 0.00000 0.00034 0.00037 2.10723 A7 2.09401 0.00051 0.00000 -0.00348 -0.00330 2.09071 A8 1.63509 0.00015 0.00000 -0.01094 -0.01113 1.62396 A9 2.09619 -0.00054 0.00000 0.00441 0.00426 2.10045 A10 1.70823 0.00004 0.00000 0.02543 0.02514 1.73337 A11 2.02448 -0.00003 0.00000 -0.00199 -0.00197 2.02251 A12 1.71710 -0.00004 0.00000 -0.01133 -0.01092 1.70618 A13 1.97408 0.00103 0.00000 0.00630 0.00603 1.98011 A14 1.91938 0.00022 0.00000 0.00321 0.00344 1.92283 A15 1.88162 -0.00051 0.00000 -0.00738 -0.00739 1.87423 A16 1.92473 -0.00091 0.00000 -0.00288 -0.00300 1.92172 A17 1.90819 0.00003 0.00000 -0.00205 -0.00176 1.90643 A18 1.85125 0.00009 0.00000 0.00241 0.00231 1.85355 A19 1.98469 -0.00011 0.00000 -0.00241 -0.00247 1.98222 A20 1.90491 0.00001 0.00000 -0.00026 -0.00004 1.90487 A21 1.92060 -0.00019 0.00000 -0.00003 -0.00021 1.92038 A22 1.86659 0.00019 0.00000 0.00483 0.00481 1.87140 A23 1.92235 0.00013 0.00000 0.00139 0.00145 1.92379 A24 1.85972 -0.00001 0.00000 -0.00352 -0.00353 1.85619 A25 2.08720 -0.00065 0.00000 0.00093 0.00106 2.08826 A26 1.60870 -0.00050 0.00000 0.00545 0.00524 1.61394 A27 2.10352 0.00065 0.00000 0.00084 0.00079 2.10430 A28 1.76741 0.00014 0.00000 -0.01838 -0.01869 1.74873 A29 2.01710 0.00009 0.00000 0.00372 0.00357 2.02068 A30 1.70289 0.00017 0.00000 -0.00088 -0.00045 1.70244 A31 1.87489 0.00029 0.00000 0.00125 0.00034 1.87523 A32 1.70990 0.00001 0.00000 0.02024 0.02042 1.73032 A33 1.58552 0.00000 0.00000 -0.01669 -0.01615 1.56937 A34 1.87152 -0.00100 0.00000 -0.00371 -0.00366 1.86786 A35 2.19641 0.00009 0.00000 0.00088 0.00089 2.19730 A36 2.10113 0.00081 0.00000 0.00217 0.00217 2.10330 A37 1.87041 0.00019 0.00000 0.00540 0.00435 1.87476 A38 1.78450 0.00021 0.00000 -0.03154 -0.03157 1.75293 A39 1.52681 0.00022 0.00000 0.02935 0.03021 1.55703 A40 1.86945 -0.00130 0.00000 -0.00364 -0.00361 1.86584 A41 1.78472 -0.00044 0.00000 -0.04216 -0.04210 1.74261 A42 2.20729 0.00034 0.00000 -0.00739 -0.00745 2.19985 A43 0.99216 0.00043 0.00000 -0.00217 -0.00137 0.99079 A44 2.09162 0.00072 0.00000 0.00743 0.00747 2.09909 A45 2.16010 0.00015 0.00000 0.05095 0.05062 2.21072 A46 1.89626 0.00282 0.00000 0.00861 0.00850 1.90476 A47 2.35481 0.00004 0.00000 -0.00123 -0.00119 2.35362 A48 2.03210 -0.00286 0.00000 -0.00733 -0.00729 2.02481 A49 1.89453 0.00287 0.00000 0.00937 0.00927 1.90380 A50 2.35184 0.00016 0.00000 0.00141 0.00143 2.35327 A51 2.03671 -0.00303 0.00000 -0.01062 -0.01060 2.02611 A52 1.35001 -0.00003 0.00000 -0.01900 -0.01930 1.33071 A53 1.89278 -0.00339 0.00000 -0.01040 -0.01038 1.88240 D1 -0.01065 0.00004 0.00000 0.00842 0.00845 -0.00220 D2 2.97237 -0.00007 0.00000 0.00022 0.00006 2.97243 D3 -2.97605 -0.00006 0.00000 0.00159 0.00179 -2.97426 D4 0.00697 -0.00018 0.00000 -0.00661 -0.00659 0.00037 D5 0.61230 -0.00020 0.00000 -0.01095 -0.01090 0.60139 D6 -1.20740 0.00005 0.00000 0.00704 0.00754 -1.19986 D7 -2.95447 0.00006 0.00000 0.00464 0.00477 -2.94970 D8 -2.70571 -0.00017 0.00000 -0.00456 -0.00467 -2.71038 D9 1.75778 0.00009 0.00000 0.01343 0.01377 1.77156 D10 0.01071 0.00009 0.00000 0.01103 0.01100 0.02171 D11 -0.58774 -0.00021 0.00000 -0.00966 -0.00970 -0.59744 D12 1.17996 0.00003 0.00000 0.01285 0.01238 1.19233 D13 2.95843 -0.00003 0.00000 -0.00622 -0.00641 2.95202 D14 2.71308 -0.00014 0.00000 -0.00151 -0.00136 2.71172 D15 -1.80241 0.00009 0.00000 0.02100 0.02071 -1.78170 D16 -0.02393 0.00004 0.00000 0.00193 0.00193 -0.02201 D17 0.55427 0.00085 0.00000 0.01648 0.01651 0.57078 D18 2.71462 0.00057 0.00000 0.01969 0.01960 2.73422 D19 -1.55763 0.00051 0.00000 0.02017 0.02005 -1.53758 D20 -1.17181 0.00053 0.00000 0.01476 0.01522 -1.15660 D21 0.98854 0.00025 0.00000 0.01798 0.01831 1.00685 D22 2.99948 0.00019 0.00000 0.01845 0.01876 3.01823 D23 -2.97590 0.00055 0.00000 0.01463 0.01479 -2.96111 D24 -0.81555 0.00028 0.00000 0.01785 0.01787 -0.79767 D25 1.19539 0.00022 0.00000 0.01832 0.01832 1.21371 D26 -0.94296 -0.00146 0.00000 -0.06638 -0.06661 -1.00956 D27 -2.90589 -0.00018 0.00000 -0.05094 -0.05095 -2.95684 D28 1.28277 -0.00098 0.00000 -0.06282 -0.06246 1.22031 D29 1.16811 -0.00090 0.00000 -0.06811 -0.06834 1.09977 D30 -0.79482 0.00038 0.00000 -0.05266 -0.05269 -0.84751 D31 -2.88935 -0.00042 0.00000 -0.06454 -0.06420 -2.95355 D32 -3.05769 -0.00093 0.00000 -0.06673 -0.06703 -3.12472 D33 1.26257 0.00035 0.00000 -0.05128 -0.05138 1.21119 D34 -0.83196 -0.00045 0.00000 -0.06316 -0.06289 -0.89485 D35 0.01970 0.00000 0.00000 -0.01660 -0.01655 0.00315 D36 -2.06261 -0.00018 0.00000 -0.02099 -0.02103 -2.08364 D37 2.18561 -0.00006 0.00000 -0.01658 -0.01663 2.16898 D38 -2.13771 -0.00035 0.00000 -0.02319 -0.02318 -2.16089 D39 2.06316 -0.00052 0.00000 -0.02759 -0.02766 2.03550 D40 0.02820 -0.00041 0.00000 -0.02317 -0.02325 0.00494 D41 2.11648 0.00005 0.00000 -0.02327 -0.02322 2.09326 D42 0.03417 -0.00013 0.00000 -0.02766 -0.02770 0.00646 D43 -2.00080 -0.00002 0.00000 -0.02324 -0.02330 -2.02410 D44 -0.71272 -0.00029 0.00000 0.00643 0.00628 -0.70644 D45 1.47609 0.00054 0.00000 0.01474 0.01433 1.49043 D46 -2.74282 0.00015 0.00000 0.01218 0.01198 -2.73084 D47 -0.59298 0.00026 0.00000 0.01663 0.01649 -0.57649 D48 1.13601 -0.00043 0.00000 0.01222 0.01168 1.14769 D49 2.95349 -0.00013 0.00000 0.00243 0.00216 2.95565 D50 1.51102 0.00034 0.00000 0.01816 0.01824 1.52927 D51 -3.04318 -0.00036 0.00000 0.01375 0.01344 -3.02974 D52 -1.22569 -0.00005 0.00000 0.00396 0.00392 -1.22178 D53 -2.75794 0.00050 0.00000 0.01738 0.01747 -2.74047 D54 -1.02895 -0.00020 0.00000 0.01297 0.01266 -1.01629 D55 0.78853 0.00010 0.00000 0.00317 0.00314 0.79167 D56 1.12588 -0.00040 0.00000 -0.06320 -0.06318 1.06270 D57 3.06219 -0.00140 0.00000 -0.05899 -0.05901 3.00318 D58 -1.11167 -0.00058 0.00000 -0.05762 -0.05770 -1.16937 D59 -0.98169 0.00037 0.00000 -0.06255 -0.06257 -1.04426 D60 0.95462 -0.00063 0.00000 -0.05834 -0.05840 0.89622 D61 3.06394 0.00019 0.00000 -0.05697 -0.05709 3.00685 D62 -3.04229 0.00019 0.00000 -0.06149 -0.06149 -3.10378 D63 -1.10598 -0.00081 0.00000 -0.05727 -0.05732 -1.16330 D64 1.00334 0.00001 0.00000 -0.05590 -0.05602 0.94733 D65 -0.09992 0.00008 0.00000 0.06982 0.07003 -0.02990 D66 1.80438 -0.00016 0.00000 0.03486 0.03465 1.83903 D67 -1.84266 -0.00052 0.00000 0.03001 0.02998 -1.81269 D68 -1.92287 0.00036 0.00000 0.04810 0.04845 -1.87442 D69 -0.01857 0.00012 0.00000 0.01314 0.01308 -0.00549 D70 -1.04406 -0.00015 0.00000 0.02529 0.02473 -1.01933 D71 2.61758 -0.00024 0.00000 0.00830 0.00840 2.62598 D72 1.71916 0.00037 0.00000 0.04903 0.04925 1.76842 D73 -2.65972 0.00013 0.00000 0.01406 0.01388 -2.64584 D74 2.59797 -0.00014 0.00000 0.02621 0.02553 2.62351 D75 -0.02358 -0.00023 0.00000 0.00922 0.00920 -0.01437 D76 -1.91745 0.00003 0.00000 -0.01668 -0.01596 -1.93341 D77 1.24059 -0.00031 0.00000 -0.02911 -0.02851 1.21208 D78 0.02159 0.00007 0.00000 -0.00851 -0.00867 0.01292 D79 -3.10356 -0.00026 0.00000 -0.02094 -0.02122 -3.12477 D80 2.69544 -0.00015 0.00000 -0.00969 -0.00972 2.68571 D81 -0.42971 -0.00048 0.00000 -0.02212 -0.02227 -0.45198 D82 1.97320 -0.00033 0.00000 -0.02193 -0.02266 1.95054 D83 -1.16064 -0.00056 0.00000 -0.03063 -0.03129 -1.19193 D84 0.00955 -0.00017 0.00000 -0.01324 -0.01319 -0.00364 D85 -3.12429 -0.00039 0.00000 -0.02195 -0.02182 3.13708 D86 1.64461 0.00024 0.00000 -0.06310 -0.06293 1.58168 D87 -1.48923 0.00001 0.00000 -0.07181 -0.07156 -1.56079 D88 -2.66650 0.00024 0.00000 -0.00396 -0.00394 -2.67045 D89 0.48285 0.00001 0.00000 -0.01266 -0.01258 0.47027 D90 -1.19151 -0.00065 0.00000 -0.03882 -0.03848 -1.22999 D91 -2.98179 0.00061 0.00000 -0.06047 -0.06047 -3.04226 D92 1.44864 -0.00047 0.00000 -0.04422 -0.04519 1.40346 D93 0.00405 0.00020 0.00000 0.00786 0.00767 0.01173 D94 3.13951 0.00039 0.00000 0.01476 0.01450 -3.12917 D95 -0.01559 -0.00015 0.00000 0.00024 0.00044 -0.01515 D96 3.11292 0.00014 0.00000 0.01021 0.01043 3.12336 Item Value Threshold Converged? Maximum Force 0.004917 0.000450 NO RMS Force 0.001055 0.000300 NO Maximum Displacement 0.167349 0.001800 NO RMS Displacement 0.037818 0.001200 NO Predicted change in Energy=-6.080006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131076 -1.494536 1.317054 2 6 0 0.163769 -0.098416 1.311900 3 6 0 1.400221 0.530422 1.173229 4 6 0 2.616272 -0.088788 1.769777 5 6 0 2.580389 -1.610263 1.775777 6 6 0 1.338708 -2.179392 1.180288 7 6 0 1.574178 -1.543457 -0.878459 8 6 0 1.638437 -0.135060 -0.881008 9 6 0 3.061113 0.232988 -1.120460 10 6 0 2.954939 -2.043135 -1.123867 11 1 0 -0.828266 -2.029325 1.265814 12 1 0 -0.769884 0.479554 1.256886 13 1 0 1.455374 1.615074 0.985562 14 1 0 3.537182 0.273958 1.236762 15 1 0 2.698782 0.284401 2.828864 16 1 0 1.349151 -3.266632 0.998005 17 1 0 2.638644 -1.976810 2.839003 18 1 0 3.485957 -2.018750 1.250186 19 1 0 0.836161 0.544585 -1.178307 20 1 0 0.707717 -2.145739 -1.161959 21 8 0 3.826798 -0.943319 -1.252586 22 8 0 3.463504 -3.146994 -1.234734 23 8 0 3.672911 1.284140 -1.222089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396513 0.000000 3 C 2.394133 1.394088 0.000000 4 C 2.890897 2.494898 1.489320 0.000000 5 C 2.494584 2.888064 2.517617 1.521910 0.000000 6 C 1.395029 2.393379 2.710521 2.519979 1.490063 7 C 2.627778 2.979105 2.922440 3.196119 2.839347 8 C 2.991954 2.642884 2.172442 2.825768 3.181509 9 C 4.184606 3.797474 2.847462 2.941920 3.466534 10 C 3.772699 4.183960 3.783781 3.508183 2.955605 11 H 1.099528 2.171328 3.395148 3.985537 3.471974 12 H 2.170802 1.099447 2.172312 3.471616 3.982576 13 H 3.396076 2.170435 1.102148 2.205861 3.506123 14 H 3.838695 3.394735 2.153234 1.124173 2.180889 15 H 3.470346 2.978929 2.118471 1.125941 2.170889 16 H 2.173895 3.397242 3.801438 3.507124 2.205546 17 H 2.972677 3.461996 3.254952 2.169879 1.126145 18 H 3.396247 3.837762 3.294616 2.179697 1.123904 19 H 3.298785 2.658325 2.418281 3.501593 4.051210 20 H 2.627183 3.256899 3.618633 4.058166 3.524759 21 O 4.534893 4.550630 3.734270 3.366047 3.342055 22 O 4.510800 5.164052 4.855802 4.370071 3.493510 23 O 5.168451 4.543858 3.386851 3.457265 4.307943 6 7 8 9 10 6 C 0.000000 7 C 2.167556 0.000000 8 C 2.918573 1.409864 0.000000 9 C 3.752292 2.329226 1.488893 0.000000 10 C 2.817782 1.488759 2.330860 2.278601 0.000000 11 H 2.173847 3.256641 3.779115 5.093096 4.474752 12 H 3.394410 3.761236 3.278468 4.515429 5.089818 13 H 3.801250 3.669469 2.565261 2.987287 4.481170 14 H 3.294754 3.410358 2.873583 2.405165 3.358646 15 H 3.261577 4.283695 3.881164 3.966243 4.594249 16 H 1.102464 2.557555 3.663484 4.434641 2.928794 17 H 2.117123 3.891068 4.269771 4.554013 3.976026 18 H 2.154384 2.900333 3.391696 3.297087 2.432838 19 H 3.638072 2.234836 1.092680 2.247409 3.344918 20 H 2.425985 1.092644 2.233384 3.346422 2.249885 21 O 3.692878 2.361024 2.362261 1.409763 1.409363 22 O 3.359069 2.503561 3.539454 3.405768 1.220424 23 O 4.818296 3.538088 2.503907 1.220470 3.405275 11 12 13 14 15 11 H 0.000000 12 H 2.509574 0.000000 13 H 4.309895 2.512926 0.000000 14 H 4.935898 4.312017 2.489100 0.000000 15 H 4.498502 3.813246 2.591239 1.799392 0.000000 16 H 2.518689 4.311756 4.882877 4.168964 4.217035 17 H 3.807512 4.489419 4.211533 2.905255 2.262034 18 H 4.314264 4.934951 4.171087 2.293319 2.901098 19 H 3.920338 2.917837 2.492328 3.633361 4.426564 20 H 2.875218 3.863455 4.394833 4.428846 5.079035 21 O 5.402904 5.426924 4.144675 2.786125 4.408849 22 O 5.091288 6.105866 5.624908 4.220976 5.373277 23 O 6.117950 5.150835 3.146539 2.661736 4.284697 16 17 18 19 20 16 H 0.000000 17 H 2.591468 0.000000 18 H 2.487316 1.801121 0.000000 19 H 4.418694 5.073968 4.414711 0.000000 20 H 2.516602 4.445753 3.681465 2.693438 0.000000 21 O 4.074515 4.384167 2.745285 3.341150 3.344054 22 O 3.077324 4.317993 2.729152 4.531431 2.932946 23 O 5.571194 5.309988 4.129913 2.931895 4.534321 21 22 23 21 O 0.000000 22 O 2.233492 0.000000 23 O 2.232977 4.436098 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.293452 0.745721 -0.646925 2 6 0 2.321677 -0.650079 -0.681440 3 6 0 1.401583 -1.346483 0.100818 4 6 0 0.983811 -0.794466 1.419460 5 6 0 0.953505 0.726675 1.457150 6 6 0 1.343324 1.362598 0.167216 7 6 0 -0.296062 0.711397 -1.092407 8 6 0 -0.286986 -0.698400 -1.102605 9 6 0 -1.417828 -1.144859 -0.243143 10 6 0 -1.436408 1.133646 -0.233499 11 1 0 2.889517 1.332612 -1.360526 12 1 0 2.940733 -1.175671 -1.422591 13 1 0 1.269087 -2.432819 -0.029761 14 1 0 -0.019420 -1.208371 1.712679 15 1 0 1.715509 -1.169982 2.188452 16 1 0 1.160803 2.447314 0.093015 17 1 0 1.676005 1.091111 2.240336 18 1 0 -0.063828 1.083684 1.774543 19 1 0 0.069481 -1.333150 -1.917450 20 1 0 0.064411 1.360183 -1.894284 21 8 0 -2.082265 -0.012859 0.271180 22 8 0 -1.907143 2.207547 0.104995 23 8 0 -1.868429 -2.228364 0.092303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209378 0.8793436 0.6745315 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4721429569 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999765 0.018057 0.000483 0.011949 Ang= 2.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.503835864859E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9989 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 0.000404009 -0.000250650 -0.000072874 2 6 -0.000266004 -0.000003388 0.000059013 3 6 0.000219195 0.000196712 -0.000239870 4 6 0.000116507 0.000037644 -0.000058135 5 6 -0.000056404 -0.000121621 -0.000066331 6 6 -0.000341557 0.000081471 0.000025539 7 6 0.000528034 -0.000449438 0.000092210 8 6 0.000232327 0.000445535 -0.000163216 9 6 -0.000169832 0.000194533 0.000191968 10 6 -0.000295422 0.000034995 0.000069758 11 1 0.000069612 0.000004185 0.000023134 12 1 -0.000057749 0.000014290 -0.000000231 13 1 0.000148768 0.000048668 -0.000156453 14 1 0.000077733 -0.000135780 0.000162192 15 1 -0.000073340 -0.000080457 0.000171654 16 1 -0.000159285 0.000122798 0.000011821 17 1 0.000116972 -0.000029945 0.000021351 18 1 -0.000007165 0.000024245 -0.000162682 19 1 -0.000040774 -0.000093255 0.000087645 20 1 0.000174047 -0.000126490 -0.000132191 21 8 -0.000595682 0.000071823 0.000209835 22 8 -0.000002661 -0.000273091 0.000092255 23 8 -0.000021330 0.000287218 -0.000166391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595682 RMS 0.000190051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567939 RMS 0.000115103 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 32 34 38 39 40 41 42 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07044 0.00136 0.00266 0.00797 0.01113 Eigenvalues --- 0.01273 0.01773 0.01824 0.01932 0.02296 Eigenvalues --- 0.02705 0.02992 0.03338 0.03609 0.03862 Eigenvalues --- 0.03950 0.04343 0.04866 0.04972 0.05637 Eigenvalues --- 0.05861 0.06792 0.06920 0.07164 0.07283 Eigenvalues --- 0.08141 0.08597 0.08972 0.09022 0.10296 Eigenvalues --- 0.10778 0.11263 0.11543 0.13934 0.15726 Eigenvalues --- 0.16043 0.18682 0.22298 0.24989 0.25346 Eigenvalues --- 0.27422 0.29897 0.30628 0.31363 0.31397 Eigenvalues --- 0.31671 0.32224 0.32744 0.32801 0.33302 Eigenvalues --- 0.33456 0.33573 0.34106 0.34268 0.34753 Eigenvalues --- 0.36258 0.41365 0.43201 0.48952 0.55235 Eigenvalues --- 0.60745 0.97220 1.020281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D8 D73 1 0.49688 0.48118 0.16125 -0.15058 -0.14790 D89 R17 D5 D74 D14 1 -0.14556 -0.13944 -0.13834 -0.13150 0.13041 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03462 0.10707 -0.00016 -0.07044 2 R2 0.05577 -0.10644 -0.00020 0.00136 3 R3 -0.00285 0.00390 0.00045 0.00266 4 R4 0.05528 -0.10339 -0.00001 0.00797 5 R5 -0.00283 0.00109 0.00002 0.01113 6 R6 0.03208 -0.02514 -0.00008 0.01273 7 R7 -0.35256 0.49688 -0.00007 0.01773 8 R8 0.00736 -0.00279 0.00005 0.01824 9 R9 0.00520 -0.00314 0.00003 0.01932 10 R10 0.01277 -0.00312 -0.00001 0.02296 11 R11 -0.00258 0.00120 -0.00004 0.02705 12 R12 0.02819 -0.02544 0.00002 0.02992 13 R13 -0.00306 0.00496 0.00001 0.03338 14 R14 -0.00134 -0.00676 0.00000 0.03609 15 R15 -0.33635 0.48118 0.00002 0.03862 16 R16 0.00728 -0.00359 0.00003 0.03950 17 R17 0.07270 -0.13944 -0.00006 0.04343 18 R18 0.00434 -0.00899 -0.00003 0.04866 19 R19 0.01439 -0.00811 -0.00010 0.04972 20 R20 0.00286 -0.02167 0.00004 0.05637 21 R21 0.18551 0.11343 -0.00003 0.05861 22 R22 0.01438 -0.01214 -0.00006 0.06792 23 R23 -0.00217 -0.01917 -0.00009 0.06920 24 R24 0.00112 -0.01555 -0.00001 0.07164 25 R25 -0.00112 -0.02250 0.00000 0.07283 26 R26 0.00110 -0.01506 -0.00001 0.08141 27 A1 -0.01808 0.00918 -0.00001 0.08597 28 A2 0.02810 -0.03208 0.00001 0.08972 29 A3 -0.00589 0.02154 -0.00007 0.09022 30 A4 -0.01912 0.01646 -0.00009 0.10296 31 A5 0.02829 -0.03504 -0.00005 0.10778 32 A6 -0.00507 0.01736 -0.00016 0.11263 33 A7 -0.04168 0.03532 0.00007 0.11543 34 A8 0.02880 -0.01815 0.00007 0.13934 35 A9 -0.01829 0.01370 -0.00001 0.15726 36 A10 0.09847 -0.07297 0.00000 0.16043 37 A11 -0.00557 0.00479 -0.00003 0.18682 38 A12 0.03918 -0.04567 -0.00041 0.22298 39 A13 -0.02696 0.01792 0.00001 0.24989 40 A14 0.00980 0.02504 0.00024 0.25346 41 A15 0.00569 -0.02867 0.00032 0.27422 42 A16 0.00740 0.00908 0.00004 0.29897 43 A17 0.00760 -0.01886 -0.00015 0.30628 44 A18 -0.00201 -0.00775 -0.00008 0.31363 45 A19 -0.01094 0.01734 -0.00003 0.31397 46 A20 0.00368 -0.02588 -0.00002 0.31671 47 A21 0.00150 0.01177 -0.00052 0.32224 48 A22 0.00385 -0.02070 0.00006 0.32744 49 A23 -0.00226 0.00398 -0.00027 0.32801 50 A24 0.00539 0.01187 0.00001 0.33302 51 A25 -0.04196 0.04118 0.00038 0.33456 52 A26 0.04684 -0.04059 0.00001 0.33573 53 A27 -0.01784 0.01102 -0.00003 0.34106 54 A28 0.08351 -0.08349 -0.00008 0.34268 55 A29 -0.00356 0.01241 -0.00011 0.34753 56 A30 0.02937 -0.03953 -0.00077 0.36258 57 A31 -0.01543 0.02685 -0.00006 0.41365 58 A32 0.03286 -0.04611 0.00046 0.43201 59 A33 0.14932 -0.10624 0.00034 0.48952 60 A34 -0.01430 0.01448 -0.00005 0.55235 61 A35 -0.04944 0.04244 0.00013 0.60745 62 A36 -0.02590 0.00880 0.00003 0.97220 63 A37 0.03227 -0.04880 0.00036 1.02028 64 A38 0.00571 -0.03276 0.000001000.00000 65 A39 0.13025 -0.08019 0.000001000.00000 66 A40 -0.00895 0.01780 0.000001000.00000 67 A41 0.00746 -0.01390 0.000001000.00000 68 A42 -0.06303 0.04143 0.000001000.00000 69 A43 0.02049 -0.01263 0.000001000.00000 70 A44 -0.01986 0.02621 0.000001000.00000 71 A45 0.12174 -0.09763 0.000001000.00000 72 A46 0.00575 -0.00561 0.000001000.00000 73 A47 0.00255 0.00230 0.000001000.00000 74 A48 -0.00830 0.00329 0.000001000.00000 75 A49 0.00810 -0.00818 0.000001000.00000 76 A50 0.00146 0.00372 0.000001000.00000 77 A51 -0.00957 0.00445 0.000001000.00000 78 A52 -0.11584 0.07057 0.000001000.00000 79 A53 0.00950 -0.01767 0.000001000.00000 80 D1 -0.01215 0.01889 0.000001000.00000 81 D2 0.01475 0.01252 0.000001000.00000 82 D3 -0.03869 0.02567 0.000001000.00000 83 D4 -0.01179 0.01929 0.000001000.00000 84 D5 0.14555 -0.13834 0.000001000.00000 85 D6 0.02792 -0.02432 0.000001000.00000 86 D7 -0.03227 0.04500 0.000001000.00000 87 D8 0.17563 -0.15058 0.000001000.00000 88 D9 0.05800 -0.03656 0.000001000.00000 89 D10 -0.00219 0.03275 0.000001000.00000 90 D11 -0.15083 0.11879 0.000001000.00000 91 D12 -0.02632 0.02924 0.000001000.00000 92 D13 0.03396 -0.03296 0.000001000.00000 93 D14 -0.18115 0.13041 0.000001000.00000 94 D15 -0.05664 0.04085 0.000001000.00000 95 D16 0.00364 -0.02134 0.000001000.00000 96 D17 0.16844 -0.12876 0.000001000.00000 97 D18 0.16590 -0.08436 0.000001000.00000 98 D19 0.17176 -0.09642 0.000001000.00000 99 D20 0.08552 -0.07222 0.000001000.00000 100 D21 0.08298 -0.02781 0.000001000.00000 101 D22 0.08884 -0.03987 0.000001000.00000 102 D23 -0.01080 0.01806 0.000001000.00000 103 D24 -0.01334 0.06247 0.000001000.00000 104 D25 -0.00748 0.05041 0.000001000.00000 105 D26 -0.01357 0.00420 0.000001000.00000 106 D27 -0.01649 0.01384 0.000001000.00000 107 D28 -0.02357 0.00664 0.000001000.00000 108 D29 -0.03416 0.02472 0.000001000.00000 109 D30 -0.03709 0.03436 0.000001000.00000 110 D31 -0.04416 0.02716 0.000001000.00000 111 D32 -0.00611 0.00032 0.000001000.00000 112 D33 -0.00903 0.00996 0.000001000.00000 113 D34 -0.01611 0.00276 0.000001000.00000 114 D35 -0.03612 0.01284 0.000001000.00000 115 D36 -0.03649 0.04597 0.000001000.00000 116 D37 -0.04598 0.03994 0.000001000.00000 117 D38 -0.03490 -0.04022 0.000001000.00000 118 D39 -0.03528 -0.00709 0.000001000.00000 119 D40 -0.04476 -0.01312 0.000001000.00000 120 D41 -0.04110 -0.02508 0.000001000.00000 121 D42 -0.04147 0.00804 0.000001000.00000 122 D43 -0.05096 0.00202 0.000001000.00000 123 D44 0.04724 -0.06592 0.000001000.00000 124 D45 0.02495 -0.01842 0.000001000.00000 125 D46 0.03672 -0.04047 0.000001000.00000 126 D47 -0.11398 0.11330 0.000001000.00000 127 D48 -0.01952 0.02604 0.000001000.00000 128 D49 0.05832 -0.06081 0.000001000.00000 129 D50 -0.11347 0.07726 0.000001000.00000 130 D51 -0.01902 -0.01000 0.000001000.00000 131 D52 0.05882 -0.09685 0.000001000.00000 132 D53 -0.10612 0.08190 0.000001000.00000 133 D54 -0.01167 -0.00536 0.000001000.00000 134 D55 0.06618 -0.09221 0.000001000.00000 135 D56 -0.00800 0.00612 0.000001000.00000 136 D57 -0.01498 0.01137 0.000001000.00000 137 D58 -0.01034 -0.00388 0.000001000.00000 138 D59 0.01103 -0.01357 0.000001000.00000 139 D60 0.00404 -0.00832 0.000001000.00000 140 D61 0.00869 -0.02357 0.000001000.00000 141 D62 -0.01381 0.00480 0.000001000.00000 142 D63 -0.02079 0.01005 0.000001000.00000 143 D64 -0.01615 -0.00520 0.000001000.00000 144 D65 0.00958 0.00014 0.000001000.00000 145 D66 0.02561 -0.04950 0.000001000.00000 146 D67 -0.15919 0.12629 0.000001000.00000 147 D68 -0.01519 0.03511 0.000001000.00000 148 D69 0.00084 -0.01453 0.000001000.00000 149 D70 -0.02230 0.00187 0.000001000.00000 150 D71 -0.18396 0.16125 0.000001000.00000 151 D72 0.17109 -0.09826 0.000001000.00000 152 D73 0.18712 -0.14790 0.000001000.00000 153 D74 0.16398 -0.13150 0.000001000.00000 154 D75 0.00232 0.02788 0.000001000.00000 155 D76 0.00365 -0.03891 0.000001000.00000 156 D77 0.00735 -0.03529 0.000001000.00000 157 D78 -0.00441 -0.02359 0.000001000.00000 158 D79 -0.00071 -0.01997 0.000001000.00000 159 D80 -0.18699 0.11261 0.000001000.00000 160 D81 -0.18329 0.11623 0.000001000.00000 161 D82 0.03773 -0.01262 0.000001000.00000 162 D83 0.03190 -0.03727 0.000001000.00000 163 D84 0.00303 0.04819 0.000001000.00000 164 D85 -0.00281 0.02355 0.000001000.00000 165 D86 0.02407 0.01578 0.000001000.00000 166 D87 0.01823 -0.00886 0.000001000.00000 167 D88 0.19041 -0.12092 0.000001000.00000 168 D89 0.18458 -0.14556 0.000001000.00000 169 D90 -0.00675 0.02810 0.000001000.00000 170 D91 0.00830 -0.00175 0.000001000.00000 171 D92 0.08059 -0.07570 0.000001000.00000 172 D93 -0.00570 -0.06302 0.000001000.00000 173 D94 -0.00110 -0.04358 0.000001000.00000 174 D95 0.00610 0.05406 0.000001000.00000 175 D96 0.00319 0.05121 0.000001000.00000 RFO step: Lambda0=3.670064017D-07 Lambda=-1.10099348D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02249745 RMS(Int)= 0.00020212 Iteration 2 RMS(Cart)= 0.00025459 RMS(Int)= 0.00009885 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63903 0.00014 0.00000 0.00099 0.00101 2.64003 R2 2.63622 -0.00039 0.00000 -0.00265 -0.00265 2.63358 R3 2.07781 -0.00006 0.00000 -0.00028 -0.00028 2.07753 R4 2.63444 0.00027 0.00000 0.00136 0.00137 2.63582 R5 2.07765 0.00006 0.00000 0.00029 0.00029 2.07794 R6 2.81441 0.00016 0.00000 0.00215 0.00230 2.81671 R7 4.10532 -0.00018 0.00000 -0.00598 -0.00606 4.09926 R8 2.08276 0.00008 0.00000 0.00055 0.00055 2.08331 R9 2.87599 0.00010 0.00000 0.00024 0.00026 2.87625 R10 2.12438 -0.00010 0.00000 -0.00001 0.00020 2.12458 R11 2.12772 0.00013 0.00000 0.00098 0.00098 2.12870 R12 2.81581 0.00000 0.00000 -0.00094 -0.00086 2.81495 R13 2.12810 0.00004 0.00000 0.00005 0.00005 2.12816 R14 2.12387 0.00006 0.00000 0.00027 0.00027 2.12414 R15 4.09609 -0.00014 0.00000 0.00760 0.00759 4.10367 R16 2.08335 -0.00012 0.00000 -0.00090 -0.00090 2.08246 R17 2.66426 0.00047 0.00000 0.00209 0.00203 2.66629 R18 2.81335 -0.00057 0.00000 -0.00340 -0.00342 2.80993 R19 2.06480 -0.00003 0.00000 -0.00018 -0.00018 2.06461 R20 2.81360 -0.00046 0.00000 -0.00351 -0.00351 2.81009 R21 5.43029 0.00004 0.00000 0.04754 0.04740 5.47769 R22 2.06487 -0.00005 0.00000 -0.00039 -0.00039 2.06447 R23 2.66407 -0.00003 0.00000 -0.00036 -0.00034 2.66373 R24 2.30635 0.00025 0.00000 0.00034 0.00034 2.30670 R25 2.66331 0.00004 0.00000 0.00073 0.00075 2.66406 R26 2.30627 0.00024 0.00000 0.00043 0.00043 2.30670 A1 2.06027 0.00013 0.00000 0.00173 0.00169 2.06196 A2 2.10191 -0.00004 0.00000 -0.00071 -0.00071 2.10121 A3 2.10825 -0.00009 0.00000 -0.00086 -0.00084 2.10741 A4 2.06244 -0.00007 0.00000 -0.00144 -0.00147 2.06097 A5 2.10116 0.00002 0.00000 0.00022 0.00023 2.10139 A6 2.10723 0.00005 0.00000 0.00101 0.00103 2.10826 A7 2.09071 -0.00010 0.00000 -0.00240 -0.00232 2.08838 A8 1.62396 0.00000 0.00000 -0.00815 -0.00820 1.61576 A9 2.10045 0.00007 0.00000 0.00329 0.00324 2.10369 A10 1.73337 0.00002 0.00000 0.01266 0.01254 1.74592 A11 2.02251 0.00004 0.00000 -0.00039 -0.00040 2.02211 A12 1.70618 -0.00004 0.00000 -0.00544 -0.00531 1.70087 A13 1.98011 -0.00004 0.00000 0.00141 0.00133 1.98144 A14 1.92283 -0.00002 0.00000 0.00299 0.00304 1.92587 A15 1.87423 0.00007 0.00000 -0.00165 -0.00166 1.87257 A16 1.92172 0.00005 0.00000 -0.00194 -0.00196 1.91976 A17 1.90643 -0.00005 0.00000 -0.00268 -0.00259 1.90384 A18 1.85355 -0.00001 0.00000 0.00185 0.00182 1.85538 A19 1.98222 0.00006 0.00000 -0.00128 -0.00130 1.98092 A20 1.90487 -0.00004 0.00000 -0.00022 -0.00015 1.90473 A21 1.92038 -0.00001 0.00000 -0.00003 -0.00009 1.92030 A22 1.87140 0.00000 0.00000 0.00214 0.00214 1.87354 A23 1.92379 -0.00003 0.00000 0.00073 0.00074 1.92454 A24 1.85619 0.00002 0.00000 -0.00132 -0.00133 1.85487 A25 2.08826 0.00002 0.00000 0.00153 0.00160 2.08986 A26 1.61394 0.00006 0.00000 0.00662 0.00657 1.62050 A27 2.10430 -0.00005 0.00000 -0.00230 -0.00232 2.10199 A28 1.74873 -0.00006 0.00000 -0.00940 -0.00954 1.73919 A29 2.02068 0.00003 0.00000 0.00188 0.00183 2.02251 A30 1.70244 -0.00002 0.00000 -0.00038 -0.00022 1.70222 A31 1.87523 -0.00001 0.00000 -0.00006 -0.00038 1.87485 A32 1.73032 -0.00007 0.00000 0.01078 0.01081 1.74113 A33 1.56937 0.00002 0.00000 -0.00718 -0.00695 1.56242 A34 1.86786 0.00009 0.00000 -0.00068 -0.00064 1.86723 A35 2.19730 0.00002 0.00000 0.00256 0.00254 2.19984 A36 2.10330 -0.00008 0.00000 -0.00306 -0.00307 2.10023 A37 1.87476 -0.00002 0.00000 0.00063 0.00027 1.87503 A38 1.75293 -0.00011 0.00000 -0.02211 -0.02210 1.73083 A39 1.55703 0.00006 0.00000 0.01217 0.01245 1.56947 A40 1.86584 0.00010 0.00000 0.00272 0.00270 1.86854 A41 1.74261 -0.00008 0.00000 -0.02649 -0.02648 1.71613 A42 2.19985 -0.00003 0.00000 -0.00212 -0.00209 2.19775 A43 0.99079 -0.00006 0.00000 -0.00338 -0.00294 0.98785 A44 2.09909 -0.00004 0.00000 0.00281 0.00280 2.10189 A45 2.21072 0.00011 0.00000 0.02592 0.02575 2.23646 A46 1.90476 -0.00032 0.00000 -0.00358 -0.00359 1.90116 A47 2.35362 0.00000 0.00000 0.00027 0.00028 2.35390 A48 2.02481 0.00032 0.00000 0.00330 0.00331 2.02812 A49 1.90380 -0.00029 0.00000 -0.00179 -0.00183 1.90196 A50 2.35327 -0.00001 0.00000 0.00027 0.00029 2.35356 A51 2.02611 0.00030 0.00000 0.00152 0.00154 2.02766 A52 1.33071 -0.00002 0.00000 -0.00978 -0.00988 1.32083 A53 1.88240 0.00042 0.00000 0.00332 0.00332 1.88572 D1 -0.00220 0.00000 0.00000 0.00161 0.00163 -0.00057 D2 2.97243 0.00000 0.00000 0.00034 0.00029 2.97272 D3 -2.97426 0.00000 0.00000 0.00065 0.00073 -2.97353 D4 0.00037 0.00000 0.00000 -0.00062 -0.00062 -0.00024 D5 0.60139 -0.00001 0.00000 -0.00138 -0.00137 0.60003 D6 -1.19986 0.00002 0.00000 0.00536 0.00555 -1.19431 D7 -2.94970 0.00001 0.00000 0.00213 0.00218 -2.94752 D8 -2.71038 0.00000 0.00000 -0.00040 -0.00045 -2.71083 D9 1.77156 0.00003 0.00000 0.00634 0.00647 1.77802 D10 0.02171 0.00002 0.00000 0.00311 0.00310 0.02481 D11 -0.59744 0.00001 0.00000 -0.00218 -0.00219 -0.59964 D12 1.19233 0.00001 0.00000 0.00728 0.00711 1.19944 D13 2.95202 -0.00003 0.00000 -0.00349 -0.00356 2.94846 D14 2.71172 0.00001 0.00000 -0.00082 -0.00077 2.71095 D15 -1.78170 0.00001 0.00000 0.00864 0.00854 -1.77315 D16 -0.02201 -0.00002 0.00000 -0.00213 -0.00213 -0.02414 D17 0.57078 0.00000 0.00000 0.00463 0.00463 0.57541 D18 2.73422 0.00002 0.00000 0.00542 0.00538 2.73960 D19 -1.53758 0.00004 0.00000 0.00825 0.00820 -1.52937 D20 -1.15660 0.00002 0.00000 0.00720 0.00734 -1.14926 D21 1.00685 0.00004 0.00000 0.00798 0.00809 1.01494 D22 3.01823 0.00006 0.00000 0.01082 0.01092 3.02915 D23 -2.96111 0.00005 0.00000 0.00675 0.00679 -2.95432 D24 -0.79767 0.00007 0.00000 0.00753 0.00755 -0.79013 D25 1.21371 0.00009 0.00000 0.01037 0.01037 1.22408 D26 -1.00956 0.00003 0.00000 -0.03753 -0.03755 -1.04712 D27 -2.95684 -0.00002 0.00000 -0.03165 -0.03164 -2.98848 D28 1.22031 0.00002 0.00000 -0.03496 -0.03487 1.18544 D29 1.09977 -0.00007 0.00000 -0.03978 -0.03982 1.05995 D30 -0.84751 -0.00012 0.00000 -0.03390 -0.03390 -0.88141 D31 -2.95355 -0.00009 0.00000 -0.03721 -0.03713 -2.99067 D32 -3.12472 -0.00003 0.00000 -0.03854 -0.03860 3.11987 D33 1.21119 -0.00009 0.00000 -0.03265 -0.03268 1.17850 D34 -0.89485 -0.00005 0.00000 -0.03597 -0.03591 -0.93076 D35 0.00315 -0.00008 0.00000 -0.00544 -0.00541 -0.00226 D36 -2.08364 -0.00008 0.00000 -0.00717 -0.00718 -2.09083 D37 2.16898 -0.00008 0.00000 -0.00544 -0.00545 2.16353 D38 -2.16089 -0.00006 0.00000 -0.00891 -0.00888 -2.16977 D39 2.03550 -0.00006 0.00000 -0.01064 -0.01065 2.02485 D40 0.00494 -0.00006 0.00000 -0.00891 -0.00892 -0.00398 D41 2.09326 -0.00005 0.00000 -0.00848 -0.00847 2.08479 D42 0.00646 -0.00005 0.00000 -0.01022 -0.01024 -0.00378 D43 -2.02410 -0.00005 0.00000 -0.00848 -0.00851 -2.03260 D44 -0.70644 0.00002 0.00000 0.00413 0.00405 -0.70239 D45 1.49043 -0.00001 0.00000 0.00669 0.00654 1.49696 D46 -2.73084 -0.00004 0.00000 0.00355 0.00346 -2.72738 D47 -0.57649 0.00003 0.00000 0.00396 0.00392 -0.57257 D48 1.14769 0.00008 0.00000 0.00652 0.00633 1.15402 D49 2.95565 0.00003 0.00000 0.00157 0.00148 2.95713 D50 1.52927 0.00002 0.00000 0.00437 0.00441 1.53368 D51 -3.02974 0.00006 0.00000 0.00693 0.00683 -3.02292 D52 -1.22178 0.00002 0.00000 0.00198 0.00197 -1.21981 D53 -2.74047 0.00002 0.00000 0.00437 0.00441 -2.73605 D54 -1.01629 0.00007 0.00000 0.00693 0.00683 -1.00946 D55 0.79167 0.00002 0.00000 0.00198 0.00197 0.79365 D56 1.06270 -0.00004 0.00000 -0.03699 -0.03701 1.02569 D57 3.00318 0.00002 0.00000 -0.03345 -0.03348 2.96971 D58 -1.16937 -0.00007 0.00000 -0.03688 -0.03692 -1.20629 D59 -1.04426 -0.00007 0.00000 -0.03864 -0.03866 -1.08292 D60 0.89622 -0.00001 0.00000 -0.03509 -0.03513 0.86109 D61 3.00685 -0.00010 0.00000 -0.03853 -0.03857 2.96828 D62 -3.10378 -0.00009 0.00000 -0.03819 -0.03820 3.14121 D63 -1.16330 -0.00002 0.00000 -0.03464 -0.03466 -1.19797 D64 0.94733 -0.00011 0.00000 -0.03808 -0.03810 0.90922 D65 -0.02990 0.00007 0.00000 0.04202 0.04206 0.01216 D66 1.83903 -0.00003 0.00000 0.01851 0.01842 1.85745 D67 -1.81269 0.00002 0.00000 0.02639 0.02633 -1.78635 D68 -1.87442 0.00012 0.00000 0.03021 0.03032 -1.84409 D69 -0.00549 0.00002 0.00000 0.00670 0.00669 0.00120 D70 -1.01933 0.00011 0.00000 0.01681 0.01666 -1.00267 D71 2.62598 0.00007 0.00000 0.01458 0.01460 2.64058 D72 1.76842 0.00009 0.00000 0.03369 0.03376 1.80218 D73 -2.64584 -0.00001 0.00000 0.01018 0.01012 -2.63572 D74 2.62351 0.00008 0.00000 0.02029 0.02009 2.64360 D75 -0.01437 0.00004 0.00000 0.01806 0.01803 0.00366 D76 -1.93341 -0.00001 0.00000 -0.00738 -0.00709 -1.94050 D77 1.21208 -0.00005 0.00000 -0.00736 -0.00714 1.20494 D78 0.01292 -0.00003 0.00000 -0.00341 -0.00343 0.00949 D79 -3.12477 -0.00007 0.00000 -0.00339 -0.00348 -3.12826 D80 2.68571 0.00003 0.00000 -0.00478 -0.00474 2.68097 D81 -0.45198 -0.00001 0.00000 -0.00476 -0.00480 -0.45678 D82 1.95054 -0.00006 0.00000 -0.01528 -0.01554 1.93499 D83 -1.19193 -0.00004 0.00000 -0.01873 -0.01898 -1.21091 D84 -0.00364 -0.00002 0.00000 -0.00795 -0.00788 -0.01151 D85 3.13708 -0.00001 0.00000 -0.01140 -0.01132 3.12577 D86 1.58168 -0.00019 0.00000 -0.04333 -0.04328 1.53840 D87 -1.56079 -0.00018 0.00000 -0.04678 -0.04671 -1.60751 D88 -2.67045 -0.00006 0.00000 -0.01356 -0.01355 -2.68400 D89 0.47027 -0.00005 0.00000 -0.01701 -0.01699 0.45328 D90 -1.22999 0.00002 0.00000 -0.02339 -0.02325 -1.25324 D91 -3.04226 -0.00015 0.00000 -0.04333 -0.04337 -3.08563 D92 1.40346 -0.00001 0.00000 -0.03274 -0.03309 1.37037 D93 0.01173 0.00000 0.00000 0.00582 0.00573 0.01746 D94 -3.12917 -0.00001 0.00000 0.00855 0.00845 -3.12072 D95 -0.01515 0.00001 0.00000 -0.00164 -0.00157 -0.01672 D96 3.12336 0.00004 0.00000 -0.00165 -0.00153 3.12183 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.095535 0.001800 NO RMS Displacement 0.022520 0.001200 NO Predicted change in Energy=-5.682573D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125241 -1.480960 1.318903 2 6 0 0.173876 -0.084800 1.308666 3 6 0 1.418775 0.527857 1.165879 4 6 0 2.626187 -0.106383 1.767213 5 6 0 2.572689 -1.627460 1.776389 6 6 0 1.322633 -2.181379 1.185234 7 6 0 1.585600 -1.552995 -0.876730 8 6 0 1.622484 -0.142577 -0.887072 9 6 0 3.035093 0.255120 -1.127169 10 6 0 2.976217 -2.025573 -1.108845 11 1 0 -0.840414 -2.004193 1.270187 12 1 0 -0.753121 0.503874 1.251562 13 1 0 1.491118 1.610450 0.970609 14 1 0 3.555157 0.242422 1.238680 15 1 0 2.706920 0.265670 2.827387 16 1 0 1.316304 -3.268543 1.005202 17 1 0 2.631473 -1.992459 2.840148 18 1 0 3.472157 -2.047428 1.249065 19 1 0 0.803886 0.517837 -1.182445 20 1 0 0.735720 -2.175951 -1.165325 21 8 0 3.824219 -0.907244 -1.241698 22 8 0 3.508564 -3.119658 -1.206718 23 8 0 3.622356 1.318879 -1.243485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397045 0.000000 3 C 2.394157 1.394815 0.000000 4 C 2.888801 2.494906 1.490539 0.000000 5 C 2.494144 2.890133 2.519848 1.522046 0.000000 6 C 1.393629 2.393851 2.711011 2.518643 1.489607 7 C 2.637924 2.987393 2.920621 3.188408 2.831772 8 C 2.983175 2.631172 2.169236 2.837950 3.194025 9 C 4.179053 3.772983 2.818677 2.945393 3.491214 10 C 3.783996 4.179004 3.757658 3.475273 2.940392 11 H 1.099380 2.171252 3.395009 3.983219 3.470942 12 H 2.171548 1.099600 2.173717 3.472467 3.984851 13 H 3.397609 2.173311 1.102439 2.206915 3.507583 14 H 3.839376 3.397798 2.156596 1.124277 2.179641 15 H 3.462846 2.974164 2.118648 1.126459 2.169460 16 H 2.170828 3.396094 3.801180 3.506524 2.205988 17 H 2.976074 3.467620 3.259725 2.169908 1.126172 18 H 3.395233 3.838504 3.294752 2.179862 1.124049 19 H 3.272994 2.639264 2.427511 3.522912 4.060254 20 H 2.650865 3.287737 3.634784 4.056693 3.511265 21 O 4.535225 4.528330 3.693522 3.336196 3.345727 22 O 4.528903 5.163106 4.827090 4.324660 3.464310 23 O 5.160886 4.513956 3.359542 3.476784 4.347684 6 7 8 9 10 6 C 0.000000 7 C 2.171570 0.000000 8 C 2.922513 1.410939 0.000000 9 C 3.770446 2.330886 1.487035 0.000000 10 C 2.832211 1.486950 2.329689 2.281526 0.000000 11 H 2.171953 3.270837 3.766331 5.086390 4.497435 12 H 3.394663 3.772261 3.261158 4.480045 5.087001 13 H 3.801634 3.664557 2.557605 2.936232 4.444132 14 H 3.295730 3.402593 2.898667 2.422369 3.315094 15 H 3.255913 4.276141 3.890999 3.968164 4.562481 16 H 1.101988 2.560721 3.666894 4.462897 2.961331 17 H 2.118371 3.886150 4.281623 4.577568 3.964151 18 H 2.154639 2.884886 3.407760 3.337550 2.409601 19 H 3.627778 2.234476 1.092472 2.247301 3.345649 20 H 2.422731 1.092546 2.235707 3.346443 2.246248 21 O 3.710978 2.358307 2.357565 1.409583 1.409758 22 O 3.373440 2.502222 3.538712 3.408757 1.220653 23 O 4.841406 3.539851 2.502473 1.220652 3.408956 11 12 13 14 15 11 H 0.000000 12 H 2.509654 0.000000 13 H 4.311778 2.517947 0.000000 14 H 4.936529 4.316223 2.490707 0.000000 15 H 4.490070 3.809442 2.595040 1.801121 0.000000 16 H 2.514007 4.309796 4.882247 4.170594 4.212462 17 H 3.810370 4.495638 4.216224 2.900446 2.259425 18 H 4.312839 4.935799 4.169187 2.291377 2.902948 19 H 3.883266 2.889438 2.510326 3.675213 4.445658 20 H 2.906100 3.903774 4.412446 4.424590 5.078277 21 O 5.410329 5.399967 4.083681 2.747071 4.379673 22 O 5.127663 6.110244 5.584332 4.157611 5.327015 23 O 6.105544 5.102381 3.086973 2.706366 4.303402 16 17 18 19 20 16 H 0.000000 17 H 2.593277 0.000000 18 H 2.489637 1.800365 0.000000 19 H 4.402845 5.081625 4.428599 0.000000 20 H 2.498405 4.435242 3.651560 2.694705 0.000000 21 O 4.112655 4.388827 2.761860 3.340176 3.339803 22 O 3.117814 4.291503 2.679902 4.532906 2.929328 23 O 5.605257 5.350034 4.191346 2.930728 4.533499 21 22 23 21 O 0.000000 22 O 2.235093 0.000000 23 O 2.235257 4.440147 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.310867 0.679896 -0.669541 2 6 0 2.298867 -0.717046 -0.657572 3 6 0 1.357080 -1.358767 0.146629 4 6 0 0.958663 -0.747951 1.446580 5 6 0 0.970642 0.773976 1.431815 6 6 0 1.381198 1.352022 0.121763 7 6 0 -0.291210 0.703601 -1.102293 8 6 0 -0.294969 -0.707329 -1.099145 9 6 0 -1.426759 -1.138629 -0.236413 10 6 0 -1.420036 1.142884 -0.239852 11 1 0 2.923960 1.224558 -1.401727 12 1 0 2.902284 -1.284912 -1.380439 13 1 0 1.187328 -2.444047 0.053223 14 1 0 -0.054499 -1.121390 1.759701 15 1 0 1.685368 -1.114406 2.225374 16 1 0 1.231713 2.437780 0.007041 17 1 0 1.699808 1.144888 2.205769 18 1 0 -0.037287 1.169770 1.733332 19 1 0 0.061903 -1.351022 -1.906484 20 1 0 0.065603 1.343674 -1.912632 21 8 0 -2.073150 0.004709 0.275333 22 8 0 -1.877513 2.223905 0.094966 23 8 0 -1.890866 -2.216219 0.100328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2190323 0.8821686 0.6760545 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6202314525 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.010247 0.000048 0.006989 Ang= 1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.504045799448E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9989 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 -0.000574673 0.000708389 0.000002635 2 6 0.000337809 -0.000067943 0.000105700 3 6 0.000033499 -0.000290481 0.000066101 4 6 -0.000292999 0.000259560 -0.000017418 5 6 0.000032152 0.000063027 0.000039936 6 6 0.000633703 -0.000279639 -0.000129423 7 6 -0.000878804 0.000806195 0.000136668 8 6 -0.000853699 -0.000701993 0.000295782 9 6 0.000348609 -0.000312059 -0.000215690 10 6 0.000445936 0.000087519 -0.000166885 11 1 -0.000118048 0.000003220 -0.000011366 12 1 0.000116536 -0.000041225 0.000000361 13 1 -0.000048587 -0.000143253 0.000113633 14 1 -0.000321610 0.000033998 -0.000042814 15 1 -0.000003759 0.000078293 -0.000214812 16 1 0.000079303 -0.000213728 -0.000001136 17 1 -0.000024935 -0.000044354 -0.000009530 18 1 -0.000006839 -0.000029607 0.000072111 19 1 -0.000111619 0.000045465 0.000051597 20 1 -0.000160946 0.000152578 0.000042212 21 8 0.001223634 -0.000058976 -0.000205786 22 8 0.000114302 0.000388503 -0.000004242 23 8 0.000031038 -0.000443488 0.000092366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223634 RMS 0.000323576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001088074 RMS 0.000198922 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 32 33 34 38 39 40 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07017 0.00011 0.00344 0.00687 0.00938 Eigenvalues --- 0.01265 0.01670 0.01799 0.01946 0.02280 Eigenvalues --- 0.02633 0.02908 0.03297 0.03554 0.03854 Eigenvalues --- 0.03955 0.04304 0.04836 0.04961 0.05631 Eigenvalues --- 0.05856 0.06472 0.06899 0.07130 0.07269 Eigenvalues --- 0.08154 0.08487 0.08966 0.09005 0.10299 Eigenvalues --- 0.10772 0.11236 0.11515 0.13903 0.15727 Eigenvalues --- 0.16038 0.18689 0.22295 0.24967 0.25363 Eigenvalues --- 0.27434 0.29893 0.30670 0.31369 0.31402 Eigenvalues --- 0.31682 0.32297 0.32745 0.32827 0.33298 Eigenvalues --- 0.33537 0.33570 0.34107 0.34272 0.34774 Eigenvalues --- 0.36621 0.41347 0.43288 0.49342 0.55423 Eigenvalues --- 0.61029 0.97220 1.021841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D8 D73 1 0.49333 0.48960 0.15630 -0.15232 -0.14913 D89 D5 R17 D74 D14 1 -0.14256 -0.13842 -0.13826 -0.13244 0.12884 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03502 0.10750 0.00001 -0.07017 2 R2 0.05709 -0.10949 -0.00004 0.00011 3 R3 -0.00283 0.00349 -0.00021 0.00344 4 R4 0.05476 -0.10336 0.00000 0.00687 5 R5 -0.00290 0.00132 -0.00002 0.00938 6 R6 0.03291 -0.02690 -0.00002 0.01265 7 R7 -0.35354 0.49333 0.00000 0.01670 8 R8 0.00734 -0.00270 0.00001 0.01799 9 R9 0.00529 -0.00301 -0.00005 0.01946 10 R10 0.01337 -0.00356 0.00008 0.02280 11 R11 -0.00276 0.00134 0.00006 0.02633 12 R12 0.02815 -0.02559 0.00003 0.02908 13 R13 -0.00309 0.00509 -0.00004 0.03297 14 R14 -0.00140 -0.00765 -0.00001 0.03554 15 R15 -0.33929 0.48960 0.00005 0.03854 16 R16 0.00748 -0.00397 -0.00008 0.03955 17 R17 0.07268 -0.13826 0.00007 0.04304 18 R18 0.00515 -0.00772 -0.00007 0.04836 19 R19 0.01451 -0.00770 0.00002 0.04961 20 R20 0.00316 -0.02090 -0.00005 0.05631 21 R21 0.17522 0.12634 -0.00010 0.05856 22 R22 0.01453 -0.01227 -0.00001 0.06472 23 R23 -0.00208 -0.01783 0.00012 0.06899 24 R24 0.00106 -0.01530 0.00002 0.07130 25 R25 -0.00086 -0.02286 -0.00005 0.07269 26 R26 0.00102 -0.01470 0.00007 0.08154 27 A1 -0.01779 0.00907 -0.00003 0.08487 28 A2 0.02798 -0.03153 -0.00005 0.08966 29 A3 -0.00603 0.02084 0.00008 0.09005 30 A4 -0.01960 0.01675 -0.00005 0.10299 31 A5 0.02881 -0.03563 0.00005 0.10772 32 A6 -0.00500 0.01756 0.00003 0.11236 33 A7 -0.04147 0.03415 0.00022 0.11515 34 A8 0.03036 -0.01797 0.00013 0.13903 35 A9 -0.01823 0.01326 0.00003 0.15727 36 A10 0.09668 -0.06954 0.00008 0.16038 37 A11 -0.00600 0.00408 -0.00001 0.18689 38 A12 0.04038 -0.04383 0.00069 0.22295 39 A13 -0.02717 0.01780 -0.00006 0.24967 40 A14 0.00997 0.02552 -0.00038 0.25363 41 A15 0.00567 -0.02988 -0.00069 0.27434 42 A16 0.00708 0.00950 -0.00003 0.29893 43 A17 0.00819 -0.01847 0.00028 0.30670 44 A18 -0.00222 -0.00786 0.00015 0.31369 45 A19 -0.01114 0.01752 0.00010 0.31402 46 A20 0.00366 -0.02588 0.00019 0.31682 47 A21 0.00178 0.01184 0.00070 0.32297 48 A22 0.00385 -0.02028 -0.00017 0.32745 49 A23 -0.00251 0.00344 0.00043 0.32827 50 A24 0.00560 0.01173 0.00024 0.33298 51 A25 -0.04232 0.04106 -0.00098 0.33537 52 A26 0.04668 -0.04429 -0.00011 0.33570 53 A27 -0.01794 0.01101 0.00006 0.34107 54 A28 0.08432 -0.08040 0.00025 0.34272 55 A29 -0.00312 0.01342 0.00021 0.34774 56 A30 0.03004 -0.04239 0.00149 0.36621 57 A31 -0.01502 0.02464 0.00006 0.41347 58 A32 0.03268 -0.05160 -0.00087 0.43288 59 A33 0.14970 -0.10335 -0.00056 0.49342 60 A34 -0.01501 0.01531 0.00013 0.55423 61 A35 -0.04947 0.04333 -0.00023 0.61029 62 A36 -0.02586 0.00945 -0.00009 0.97220 63 A37 0.03176 -0.04735 -0.00051 1.02184 64 A38 0.00888 -0.03236 0.000001000.00000 65 A39 0.12966 -0.07562 0.000001000.00000 66 A40 -0.00846 0.01718 0.000001000.00000 67 A41 0.01180 -0.01199 0.000001000.00000 68 A42 -0.06324 0.04092 0.000001000.00000 69 A43 0.02160 -0.01249 0.000001000.00000 70 A44 -0.01963 0.02253 0.000001000.00000 71 A45 0.11880 -0.09613 0.000001000.00000 72 A46 0.00576 -0.00544 0.000001000.00000 73 A47 0.00268 0.00243 0.000001000.00000 74 A48 -0.00846 0.00292 0.000001000.00000 75 A49 0.00862 -0.00890 0.000001000.00000 76 A50 0.00121 0.00346 0.000001000.00000 77 A51 -0.00984 0.00545 0.000001000.00000 78 A52 -0.11399 0.06703 0.000001000.00000 79 A53 0.00922 -0.01690 0.000001000.00000 80 D1 -0.01176 0.01887 0.000001000.00000 81 D2 0.01563 0.01200 0.000001000.00000 82 D3 -0.03871 0.02746 0.000001000.00000 83 D4 -0.01133 0.02059 0.000001000.00000 84 D5 0.14631 -0.13842 0.000001000.00000 85 D6 0.02778 -0.02567 0.000001000.00000 86 D7 -0.03285 0.04907 0.000001000.00000 87 D8 0.17678 -0.15232 0.000001000.00000 88 D9 0.05825 -0.03957 0.000001000.00000 89 D10 -0.00238 0.03516 0.000001000.00000 90 D11 -0.15095 0.11659 0.000001000.00000 91 D12 -0.02770 0.03102 0.000001000.00000 92 D13 0.03525 -0.02920 0.000001000.00000 93 D14 -0.18183 0.12884 0.000001000.00000 94 D15 -0.05859 0.04327 0.000001000.00000 95 D16 0.00436 -0.01695 0.000001000.00000 96 D17 0.16785 -0.12519 0.000001000.00000 97 D18 0.16477 -0.07969 0.000001000.00000 98 D19 0.17049 -0.09242 0.000001000.00000 99 D20 0.08472 -0.07112 0.000001000.00000 100 D21 0.08164 -0.02562 0.000001000.00000 101 D22 0.08736 -0.03835 0.000001000.00000 102 D23 -0.01221 0.01567 0.000001000.00000 103 D24 -0.01529 0.06117 0.000001000.00000 104 D25 -0.00957 0.04844 0.000001000.00000 105 D26 -0.00822 0.00574 0.000001000.00000 106 D27 -0.01193 0.01394 0.000001000.00000 107 D28 -0.01708 0.00825 0.000001000.00000 108 D29 -0.02855 0.02570 0.000001000.00000 109 D30 -0.03227 0.03391 0.000001000.00000 110 D31 -0.03741 0.02821 0.000001000.00000 111 D32 -0.00048 0.00128 0.000001000.00000 112 D33 -0.00420 0.00948 0.000001000.00000 113 D34 -0.00934 0.00379 0.000001000.00000 114 D35 -0.03460 0.00935 0.000001000.00000 115 D36 -0.03483 0.04179 0.000001000.00000 116 D37 -0.04470 0.03588 0.000001000.00000 117 D38 -0.03320 -0.04466 0.000001000.00000 118 D39 -0.03343 -0.01222 0.000001000.00000 119 D40 -0.04330 -0.01814 0.000001000.00000 120 D41 -0.03923 -0.02991 0.000001000.00000 121 D42 -0.03946 0.00253 0.000001000.00000 122 D43 -0.04933 -0.00339 0.000001000.00000 123 D44 0.04699 -0.06480 0.000001000.00000 124 D45 0.02432 -0.01668 0.000001000.00000 125 D46 0.03649 -0.03807 0.000001000.00000 126 D47 -0.11533 0.11489 0.000001000.00000 127 D48 -0.02026 0.02470 0.000001000.00000 128 D49 0.05877 -0.06342 0.000001000.00000 129 D50 -0.11499 0.07929 0.000001000.00000 130 D51 -0.01992 -0.01091 0.000001000.00000 131 D52 0.05911 -0.09902 0.000001000.00000 132 D53 -0.10751 0.08372 0.000001000.00000 133 D54 -0.01244 -0.00648 0.000001000.00000 134 D55 0.06659 -0.09460 0.000001000.00000 135 D56 -0.00207 0.00751 0.000001000.00000 136 D57 -0.00987 0.01095 0.000001000.00000 137 D58 -0.00398 -0.00435 0.000001000.00000 138 D59 0.01733 -0.01176 0.000001000.00000 139 D60 0.00952 -0.00832 0.000001000.00000 140 D61 0.01541 -0.02362 0.000001000.00000 141 D62 -0.00755 0.00468 0.000001000.00000 142 D63 -0.01535 0.00812 0.000001000.00000 143 D64 -0.00947 -0.00718 0.000001000.00000 144 D65 0.00485 -0.00434 0.000001000.00000 145 D66 0.02427 -0.05293 0.000001000.00000 146 D67 -0.16235 0.11472 0.000001000.00000 147 D68 -0.01952 0.03724 0.000001000.00000 148 D69 -0.00010 -0.01135 0.000001000.00000 149 D70 -0.02608 0.00534 0.000001000.00000 150 D71 -0.18672 0.15630 0.000001000.00000 151 D72 0.16747 -0.10054 0.000001000.00000 152 D73 0.18690 -0.14913 0.000001000.00000 153 D74 0.16092 -0.13244 0.000001000.00000 154 D75 0.00028 0.01852 0.000001000.00000 155 D76 0.00396 -0.03960 0.000001000.00000 156 D77 0.00760 -0.04499 0.000001000.00000 157 D78 -0.00403 -0.02855 0.000001000.00000 158 D79 -0.00038 -0.03394 0.000001000.00000 159 D80 -0.18663 0.11140 0.000001000.00000 160 D81 -0.18299 0.10600 0.000001000.00000 161 D82 0.03970 -0.01144 0.000001000.00000 162 D83 0.03425 -0.03865 0.000001000.00000 163 D84 0.00418 0.04770 0.000001000.00000 164 D85 -0.00127 0.02049 0.000001000.00000 165 D86 0.03138 0.01739 0.000001000.00000 166 D87 0.02592 -0.00982 0.000001000.00000 167 D88 0.19380 -0.11535 0.000001000.00000 168 D89 0.18834 -0.14256 0.000001000.00000 169 D90 -0.00253 0.02634 0.000001000.00000 170 D91 0.01574 -0.00226 0.000001000.00000 171 D92 0.08512 -0.07061 0.000001000.00000 172 D93 -0.00655 -0.06586 0.000001000.00000 173 D94 -0.00226 -0.04437 0.000001000.00000 174 D95 0.00648 0.05881 0.000001000.00000 175 D96 0.00362 0.06308 0.000001000.00000 RFO step: Lambda0=1.929020027D-09 Lambda=-4.66135968D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02445089 RMS(Int)= 0.00034960 Iteration 2 RMS(Cart)= 0.00041756 RMS(Int)= 0.00010197 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00010197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64003 -0.00032 0.00000 -0.00104 -0.00101 2.63903 R2 2.63358 0.00068 0.00000 0.00304 0.00307 2.63665 R3 2.07753 0.00010 0.00000 0.00067 0.00067 2.07820 R4 2.63582 -0.00037 0.00000 -0.00143 -0.00142 2.63440 R5 2.07794 -0.00012 0.00000 -0.00065 -0.00065 2.07729 R6 2.81671 -0.00043 0.00000 -0.00118 -0.00127 2.81544 R7 4.09926 0.00007 0.00000 -0.01692 -0.01696 4.08231 R8 2.08331 -0.00016 0.00000 -0.00065 -0.00065 2.08265 R9 2.87625 -0.00001 0.00000 0.00049 0.00060 2.87685 R10 2.12458 -0.00014 0.00000 -0.00012 0.00003 2.12461 R11 2.12870 -0.00018 0.00000 -0.00132 -0.00132 2.12738 R12 2.81495 -0.00007 0.00000 -0.00011 0.00001 2.81496 R13 2.12816 0.00000 0.00000 0.00060 0.00060 2.12876 R14 2.12414 -0.00003 0.00000 0.00006 0.00006 2.12421 R15 4.10367 0.00003 0.00000 0.01551 0.01550 4.11917 R16 2.08246 0.00021 0.00000 0.00071 0.00071 2.08316 R17 2.66629 -0.00088 0.00000 -0.00443 -0.00453 2.66176 R18 2.80993 0.00109 0.00000 0.00512 0.00511 2.81504 R19 2.06461 0.00003 0.00000 -0.00024 -0.00024 2.06437 R20 2.81009 0.00092 0.00000 0.00638 0.00642 2.81651 R21 5.47769 -0.00018 0.00000 -0.06942 -0.06948 5.40820 R22 2.06447 0.00010 0.00000 0.00095 0.00095 2.06542 R23 2.66373 0.00006 0.00000 -0.00101 -0.00103 2.66269 R24 2.30670 -0.00038 0.00000 -0.00104 -0.00104 2.30566 R25 2.66406 0.00001 0.00000 0.00052 0.00047 2.66453 R26 2.30670 -0.00030 0.00000 -0.00077 -0.00077 2.30594 A1 2.06196 -0.00018 0.00000 -0.00130 -0.00139 2.06057 A2 2.10121 0.00003 0.00000 -0.00045 -0.00040 2.10081 A3 2.10741 0.00015 0.00000 0.00188 0.00192 2.10933 A4 2.06097 0.00013 0.00000 0.00155 0.00144 2.06241 A5 2.10139 -0.00004 0.00000 -0.00072 -0.00068 2.10071 A6 2.10826 -0.00009 0.00000 -0.00173 -0.00168 2.10658 A7 2.08838 0.00010 0.00000 0.00416 0.00415 2.09253 A8 1.61576 -0.00003 0.00000 0.00141 0.00144 1.61720 A9 2.10369 -0.00006 0.00000 -0.00255 -0.00253 2.10116 A10 1.74592 0.00003 0.00000 -0.00197 -0.00215 1.74377 A11 2.02211 -0.00007 0.00000 -0.00348 -0.00347 2.01864 A12 1.70087 0.00005 0.00000 0.00534 0.00546 1.70633 A13 1.98144 0.00009 0.00000 0.00073 0.00037 1.98181 A14 1.92587 0.00003 0.00000 -0.00146 -0.00154 1.92433 A15 1.87257 -0.00010 0.00000 0.00053 0.00066 1.87323 A16 1.91976 -0.00012 0.00000 -0.00265 -0.00231 1.91746 A17 1.90384 0.00009 0.00000 0.00418 0.00423 1.90807 A18 1.85538 0.00001 0.00000 -0.00127 -0.00136 1.85402 A19 1.98092 -0.00012 0.00000 -0.00055 -0.00090 1.98002 A20 1.90473 0.00010 0.00000 0.00079 0.00084 1.90557 A21 1.92030 0.00002 0.00000 0.00185 0.00200 1.92230 A22 1.87354 0.00002 0.00000 -0.00295 -0.00281 1.87073 A23 1.92454 0.00003 0.00000 -0.00021 -0.00013 1.92441 A24 1.85487 -0.00004 0.00000 0.00107 0.00102 1.85589 A25 2.08986 -0.00008 0.00000 -0.00405 -0.00416 2.08570 A26 1.62050 -0.00011 0.00000 -0.00410 -0.00402 1.61648 A27 2.10199 0.00010 0.00000 0.00384 0.00383 2.10582 A28 1.73919 0.00006 0.00000 0.00252 0.00239 1.74158 A29 2.02251 -0.00002 0.00000 0.00307 0.00318 2.02569 A30 1.70222 0.00006 0.00000 -0.00566 -0.00565 1.69657 A31 1.87485 0.00008 0.00000 0.00380 0.00354 1.87839 A32 1.74113 0.00004 0.00000 -0.00036 -0.00032 1.74081 A33 1.56242 -0.00003 0.00000 -0.00933 -0.00915 1.55326 A34 1.86723 -0.00015 0.00000 -0.00022 -0.00022 1.86700 A35 2.19984 -0.00005 0.00000 0.00017 0.00025 2.20010 A36 2.10023 0.00017 0.00000 0.00357 0.00349 2.10372 A37 1.87503 0.00007 0.00000 -0.00272 -0.00276 1.87227 A38 1.73083 0.00008 0.00000 -0.00277 -0.00281 1.72803 A39 1.56947 -0.00005 0.00000 0.01315 0.01316 1.58264 A40 1.86854 -0.00020 0.00000 -0.00291 -0.00303 1.86551 A41 1.71613 0.00007 0.00000 -0.02363 -0.02396 1.69217 A42 2.19775 0.00005 0.00000 -0.00230 -0.00222 2.19553 A43 0.98785 0.00008 0.00000 -0.00387 -0.00356 0.98429 A44 2.10189 0.00012 0.00000 0.00078 0.00080 2.10269 A45 2.23646 -0.00013 0.00000 0.03171 0.03184 2.26830 A46 1.90116 0.00063 0.00000 0.00516 0.00519 1.90635 A47 2.35390 -0.00005 0.00000 -0.00180 -0.00181 2.35208 A48 2.02812 -0.00058 0.00000 -0.00337 -0.00339 2.02473 A49 1.90196 0.00054 0.00000 0.00375 0.00372 1.90568 A50 2.35356 0.00005 0.00000 0.00161 0.00162 2.35518 A51 2.02766 -0.00058 0.00000 -0.00535 -0.00534 2.02232 A52 1.32083 0.00001 0.00000 0.02125 0.02107 1.34190 A53 1.88572 -0.00082 0.00000 -0.00576 -0.00583 1.87989 D1 -0.00057 0.00003 0.00000 0.01932 0.01928 0.01870 D2 2.97272 -0.00002 0.00000 0.01316 0.01313 2.98585 D3 -2.97353 0.00003 0.00000 0.01825 0.01823 -2.95531 D4 -0.00024 -0.00002 0.00000 0.01210 0.01209 0.01184 D5 0.60003 0.00001 0.00000 -0.00274 -0.00281 0.59722 D6 -1.19431 0.00002 0.00000 -0.00250 -0.00246 -1.19677 D7 -2.94752 0.00000 0.00000 0.00600 0.00601 -2.94151 D8 -2.71083 -0.00001 0.00000 -0.00191 -0.00199 -2.71282 D9 1.77802 0.00000 0.00000 -0.00167 -0.00164 1.77638 D10 0.02481 -0.00002 0.00000 0.00683 0.00683 0.03164 D11 -0.59964 -0.00010 0.00000 -0.00191 -0.00183 -0.60146 D12 1.19944 -0.00006 0.00000 -0.00262 -0.00272 1.19672 D13 2.94846 -0.00002 0.00000 0.00411 0.00415 2.95261 D14 2.71095 -0.00005 0.00000 0.00417 0.00423 2.71518 D15 -1.77315 -0.00001 0.00000 0.00345 0.00334 -1.76982 D16 -0.02414 0.00002 0.00000 0.01018 0.01020 -0.01393 D17 0.57541 0.00009 0.00000 -0.03390 -0.03395 0.54146 D18 2.73960 0.00003 0.00000 -0.03798 -0.03791 2.70170 D19 -1.52937 -0.00001 0.00000 -0.03996 -0.03995 -1.56933 D20 -1.14926 0.00007 0.00000 -0.03549 -0.03546 -1.18471 D21 1.01494 0.00001 0.00000 -0.03957 -0.03942 0.97552 D22 3.02915 -0.00003 0.00000 -0.04155 -0.04146 2.98768 D23 -2.95432 0.00002 0.00000 -0.03954 -0.03954 -2.99387 D24 -0.79013 -0.00005 0.00000 -0.04362 -0.04350 -0.83363 D25 1.22408 -0.00008 0.00000 -0.04560 -0.04555 1.17853 D26 -1.04712 -0.00012 0.00000 -0.02084 -0.02084 -1.06796 D27 -2.98848 0.00005 0.00000 -0.01577 -0.01563 -3.00411 D28 1.18544 -0.00007 0.00000 -0.01876 -0.01866 1.16678 D29 1.05995 -0.00001 0.00000 -0.01654 -0.01659 1.04337 D30 -0.88141 0.00015 0.00000 -0.01147 -0.01138 -0.89279 D31 -2.99067 0.00003 0.00000 -0.01446 -0.01440 -3.00507 D32 3.11987 -0.00006 0.00000 -0.01921 -0.01927 3.10060 D33 1.17850 0.00011 0.00000 -0.01413 -0.01405 1.16445 D34 -0.93076 -0.00001 0.00000 -0.01713 -0.01708 -0.94784 D35 -0.00226 0.00005 0.00000 0.04793 0.04793 0.04567 D36 -2.09083 0.00004 0.00000 0.05147 0.05149 -2.03933 D37 2.16353 0.00001 0.00000 0.04867 0.04864 2.21217 D38 -2.16977 0.00003 0.00000 0.05136 0.05146 -2.11830 D39 2.02485 0.00002 0.00000 0.05491 0.05503 2.07988 D40 -0.00398 0.00000 0.00000 0.05211 0.05217 0.04820 D41 2.08479 0.00004 0.00000 0.05198 0.05197 2.13677 D42 -0.00378 0.00003 0.00000 0.05553 0.05554 0.05176 D43 -2.03260 0.00000 0.00000 0.05273 0.05268 -1.97992 D44 -0.70239 -0.00004 0.00000 0.01787 0.01805 -0.68434 D45 1.49696 0.00001 0.00000 0.01584 0.01576 1.51272 D46 -2.72738 0.00007 0.00000 0.01869 0.01880 -2.70857 D47 -0.57257 -0.00002 0.00000 -0.03306 -0.03299 -0.60556 D48 1.15402 -0.00013 0.00000 -0.03744 -0.03738 1.11664 D49 2.95713 -0.00004 0.00000 -0.04169 -0.04166 2.91547 D50 1.53368 0.00004 0.00000 -0.03445 -0.03443 1.49925 D51 -3.02292 -0.00007 0.00000 -0.03883 -0.03883 -3.06174 D52 -1.21981 0.00002 0.00000 -0.04308 -0.04310 -1.26291 D53 -2.73605 0.00002 0.00000 -0.03493 -0.03486 -2.77091 D54 -1.00946 -0.00010 0.00000 -0.03931 -0.03925 -1.04871 D55 0.79365 0.00000 0.00000 -0.04356 -0.04353 0.75012 D56 1.02569 -0.00005 0.00000 -0.02041 -0.02036 1.00533 D57 2.96971 -0.00018 0.00000 -0.01962 -0.01964 2.95007 D58 -1.20629 0.00000 0.00000 -0.01784 -0.01787 -1.22416 D59 -1.08292 0.00005 0.00000 -0.01572 -0.01555 -1.09847 D60 0.86109 -0.00007 0.00000 -0.01493 -0.01483 0.84627 D61 2.96828 0.00010 0.00000 -0.01315 -0.01306 2.95522 D62 3.14121 0.00004 0.00000 -0.01804 -0.01795 3.12326 D63 -1.19797 -0.00008 0.00000 -0.01726 -0.01723 -1.21519 D64 0.90922 0.00009 0.00000 -0.01547 -0.01546 0.89376 D65 0.01216 -0.00001 0.00000 0.02475 0.02472 0.03688 D66 1.85745 0.00002 0.00000 0.01932 0.01922 1.87667 D67 -1.78635 -0.00001 0.00000 0.01063 0.01058 -1.77577 D68 -1.84409 -0.00002 0.00000 0.02368 0.02372 -1.82038 D69 0.00120 0.00001 0.00000 0.01826 0.01821 0.01941 D70 -1.00267 -0.00010 0.00000 0.02864 0.02844 -0.97422 D71 2.64058 -0.00003 0.00000 0.00957 0.00958 2.65016 D72 1.80218 -0.00001 0.00000 0.01554 0.01557 1.81775 D73 -2.63572 0.00002 0.00000 0.01011 0.01007 -2.62565 D74 2.64360 -0.00008 0.00000 0.02050 0.02030 2.66390 D75 0.00366 -0.00002 0.00000 0.00142 0.00144 0.00510 D76 -1.94050 -0.00003 0.00000 -0.02074 -0.02056 -1.96106 D77 1.20494 -0.00003 0.00000 -0.02468 -0.02451 1.18043 D78 0.00949 0.00003 0.00000 -0.01681 -0.01690 -0.00740 D79 -3.12826 0.00003 0.00000 -0.02075 -0.02085 3.13408 D80 2.68097 -0.00005 0.00000 -0.01031 -0.01034 2.67063 D81 -0.45678 -0.00005 0.00000 -0.01426 -0.01429 -0.47106 D82 1.93499 0.00000 0.00000 -0.01893 -0.01897 1.91602 D83 -1.21091 0.00001 0.00000 -0.02161 -0.02159 -1.23250 D84 -0.01151 -0.00004 0.00000 -0.01403 -0.01400 -0.02551 D85 3.12577 -0.00004 0.00000 -0.01670 -0.01661 3.10915 D86 1.53840 0.00020 0.00000 -0.04264 -0.04292 1.49548 D87 -1.60751 0.00020 0.00000 -0.04531 -0.04554 -1.65304 D88 -2.68400 0.00001 0.00000 -0.00493 -0.00496 -2.68896 D89 0.45328 0.00001 0.00000 -0.00760 -0.00757 0.44571 D90 -1.25324 -0.00008 0.00000 -0.03473 -0.03464 -1.28788 D91 -3.08563 0.00020 0.00000 -0.04655 -0.04672 -3.13236 D92 1.37037 -0.00007 0.00000 -0.03005 -0.03024 1.34013 D93 0.01746 0.00005 0.00000 0.00339 0.00331 0.02078 D94 -3.12072 0.00005 0.00000 0.00550 0.00538 -3.11534 D95 -0.01672 -0.00004 0.00000 0.00804 0.00812 -0.00861 D96 3.12183 -0.00004 0.00000 0.01117 0.01124 3.13307 Item Value Threshold Converged? Maximum Force 0.001088 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.100682 0.001800 NO RMS Displacement 0.024401 0.001200 NO Predicted change in Energy=-2.398615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118838 -1.480597 1.314867 2 6 0 0.180205 -0.085434 1.314475 3 6 0 1.427723 0.518358 1.164304 4 6 0 2.638541 -0.123647 1.748642 5 6 0 2.559556 -1.643300 1.793495 6 6 0 1.313427 -2.190179 1.187667 7 6 0 1.591869 -1.547139 -0.876400 8 6 0 1.610997 -0.138758 -0.885415 9 6 0 3.020941 0.273448 -1.137456 10 6 0 2.993231 -2.002445 -1.095373 11 1 0 -0.851594 -1.994431 1.254395 12 1 0 -0.741669 0.511272 1.264930 13 1 0 1.503940 1.602347 0.980548 14 1 0 3.558058 0.194608 1.185401 15 1 0 2.757119 0.274277 2.795034 16 1 0 1.304673 -3.275435 0.994425 17 1 0 2.584890 -1.983704 2.867024 18 1 0 3.462961 -2.092605 1.297968 19 1 0 0.782528 0.509936 -1.181093 20 1 0 0.750665 -2.180621 -1.167009 21 8 0 3.828863 -0.876222 -1.241885 22 8 0 3.544899 -3.088229 -1.171147 23 8 0 3.592473 1.343008 -1.271759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396512 0.000000 3 C 2.394091 1.394065 0.000000 4 C 2.894543 2.496673 1.489866 0.000000 5 C 2.492521 2.884045 2.519859 1.522366 0.000000 6 C 1.395253 2.393788 2.711048 2.518169 1.489611 7 C 2.641192 2.988195 2.908211 3.164284 2.841479 8 C 2.977971 2.624790 2.160263 2.827425 3.215582 9 C 4.184826 3.769688 2.810058 2.938278 3.532319 10 C 3.787310 4.170781 3.729799 3.426968 2.943233 11 H 1.099736 2.170827 3.393746 3.990634 3.471292 12 H 2.170370 1.099256 2.171736 3.473171 3.977392 13 H 3.396296 2.170804 1.102093 2.203711 3.508480 14 H 3.827703 3.391899 2.154898 1.124294 2.178232 15 H 3.497286 2.993649 2.118054 1.125763 2.172375 16 H 2.174932 3.397494 3.799588 3.504543 2.208418 17 H 2.956979 3.434581 3.240155 2.171053 1.126491 18 H 3.399705 3.847790 3.313183 2.181644 1.124083 19 H 3.260755 2.635360 2.432537 3.525558 4.079513 20 H 2.654985 3.297423 3.630139 4.036860 3.510752 21 O 4.546046 4.524713 3.674244 3.305523 3.378325 22 O 4.527984 5.149394 4.790014 4.258568 3.442067 23 O 5.170061 4.513605 3.361636 3.490542 4.402356 6 7 8 9 10 6 C 0.000000 7 C 2.179770 0.000000 8 C 2.931645 1.408540 0.000000 9 C 3.793581 2.329149 1.490430 0.000000 10 C 2.840644 1.489654 2.329804 2.276451 0.000000 11 H 2.174876 3.272746 3.753220 5.085347 4.506013 12 H 3.395177 3.777267 3.252930 4.470487 5.083235 13 H 3.802953 3.657219 2.554355 2.924587 4.418367 14 H 3.274994 3.339252 2.861898 2.385451 3.216831 15 H 3.277410 4.260844 3.876842 3.941331 4.513810 16 H 1.102362 2.563098 3.669656 4.481637 2.973044 17 H 2.116481 3.897422 4.293378 4.617439 3.983427 18 H 2.154572 2.919998 3.466186 3.424161 2.440667 19 H 3.630909 2.231464 1.092973 2.251294 3.347629 20 H 2.421010 1.092418 2.233533 3.343274 2.250773 21 O 3.735856 2.363864 2.364288 1.409037 1.410009 22 O 3.368970 2.505226 3.538503 3.402432 1.220248 23 O 4.870959 3.537185 2.504225 1.220100 3.403272 11 12 13 14 15 11 H 0.000000 12 H 2.508135 0.000000 13 H 4.308172 2.512783 0.000000 14 H 4.923585 4.312105 2.498619 0.000000 15 H 4.532485 3.826082 2.574216 1.799658 0.000000 16 H 2.521516 4.312753 4.881871 4.141911 4.237010 17 H 3.796066 4.456187 4.193687 2.918897 2.265684 18 H 4.315891 4.945722 4.194185 2.291955 2.888174 19 H 3.856658 2.882049 2.527151 3.661051 4.445687 20 H 2.909484 3.922713 4.414779 4.365433 5.074462 21 O 5.421114 5.394351 4.060515 2.666782 4.332320 22 O 5.138949 6.104551 5.549488 4.041103 5.259053 23 O 6.104891 5.090321 3.082551 2.712498 4.287052 16 17 18 19 20 16 H 0.000000 17 H 2.610394 0.000000 18 H 2.479805 1.801335 0.000000 19 H 4.397107 5.084684 4.483713 0.000000 20 H 2.485425 4.435829 3.666115 2.690783 0.000000 21 O 4.138700 4.433635 2.839774 3.347430 3.344004 22 O 3.121436 4.295163 2.663552 4.536253 2.937943 23 O 5.630244 5.404791 4.292284 2.932239 4.528003 21 22 23 21 O 0.000000 22 O 2.231281 0.000000 23 O 2.231985 4.432635 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.332616 0.597913 -0.690621 2 6 0 2.276657 -0.796012 -0.626687 3 6 0 1.307687 -1.379013 0.188558 4 6 0 0.911682 -0.715263 1.462261 5 6 0 1.013340 0.802943 1.414168 6 6 0 1.429495 1.327256 0.083434 7 6 0 -0.272521 0.684078 -1.116926 8 6 0 -0.305998 -0.723797 -1.089506 9 6 0 -1.458507 -1.112741 -0.228211 10 6 0 -1.386532 1.162455 -0.251361 11 1 0 2.957515 1.095143 -1.446718 12 1 0 2.865407 -1.408315 -1.324415 13 1 0 1.110904 -2.461998 0.133512 14 1 0 -0.131299 -1.019293 1.751730 15 1 0 1.589721 -1.108626 2.270264 16 1 0 1.305212 2.411745 -0.070312 17 1 0 1.782208 1.146290 2.162457 18 1 0 0.038291 1.266251 1.727518 19 1 0 0.038845 -1.387090 -1.886823 20 1 0 0.097311 1.302572 -1.937942 21 8 0 -2.076151 0.050154 0.273365 22 8 0 -1.808581 2.257214 0.083874 23 8 0 -1.957973 -2.172816 0.111520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213645 0.8818604 0.6766221 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7028121349 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 0.010026 0.000651 0.013232 Ang= 1.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.502996254978E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9989 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 0.001092870 -0.001243684 0.000015718 2 6 -0.000636560 -0.000210711 -0.000130551 3 6 0.000367136 0.000585945 0.000377857 4 6 0.000238887 -0.000429828 0.000032945 5 6 -0.000286140 -0.000113147 0.000064060 6 6 -0.001101407 0.000983722 -0.000600043 7 6 0.001477961 -0.001958298 0.000443486 8 6 0.001694399 0.000954391 -0.001122183 9 6 -0.000886541 0.000305287 -0.000319931 10 6 -0.000811949 0.000016132 -0.000033213 11 1 0.000282054 -0.000003733 0.000151385 12 1 -0.000218708 0.000132300 0.000041074 13 1 -0.000014190 0.000306806 -0.000247437 14 1 0.000041484 0.000198167 0.000376152 15 1 -0.000021368 -0.000287934 0.000239274 16 1 -0.000090336 0.000286589 0.000417261 17 1 0.000144164 0.000059044 -0.000118968 18 1 -0.000127833 0.000266685 -0.000144525 19 1 0.000358435 0.000213152 0.000247495 20 1 0.000161059 -0.000104819 0.000012002 21 8 -0.001808264 -0.000085543 0.000344019 22 8 -0.000085492 -0.001048656 -0.000154225 23 8 0.000230339 0.001178134 0.000108349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001958298 RMS 0.000624631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001826003 RMS 0.000358438 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 33 34 38 39 40 43 44 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06951 0.00125 0.00366 0.00801 0.00856 Eigenvalues --- 0.01226 0.01630 0.01787 0.01934 0.02273 Eigenvalues --- 0.02574 0.02866 0.03267 0.03513 0.03833 Eigenvalues --- 0.03942 0.04290 0.04819 0.04942 0.05632 Eigenvalues --- 0.05844 0.06421 0.06922 0.07089 0.07285 Eigenvalues --- 0.08180 0.08442 0.08952 0.08986 0.10305 Eigenvalues --- 0.10729 0.11203 0.11520 0.13946 0.15716 Eigenvalues --- 0.16031 0.18649 0.22325 0.24962 0.25386 Eigenvalues --- 0.27487 0.29883 0.30681 0.31371 0.31402 Eigenvalues --- 0.31688 0.32322 0.32744 0.32833 0.33295 Eigenvalues --- 0.33564 0.33572 0.34107 0.34270 0.34777 Eigenvalues --- 0.36879 0.41329 0.43344 0.49475 0.55474 Eigenvalues --- 0.61218 0.97220 1.022371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D8 D73 1 0.49762 0.48807 0.15559 -0.15039 -0.14812 D89 R17 D5 D74 R21 1 -0.14673 -0.13806 -0.13651 -0.13265 0.13055 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03472 0.10712 -0.00004 -0.06951 2 R2 0.05569 -0.10971 0.00043 0.00125 3 R3 -0.00287 0.00323 0.00010 0.00366 4 R4 0.05379 -0.10432 -0.00019 0.00801 5 R5 -0.00274 0.00125 0.00043 0.00856 6 R6 0.03317 -0.02747 -0.00002 0.01226 7 R7 -0.34695 0.49762 -0.00039 0.01630 8 R8 0.00727 -0.00280 0.00015 0.01787 9 R9 0.00501 -0.00240 0.00001 0.01934 10 R10 0.01255 -0.00313 -0.00008 0.02273 11 R11 -0.00248 0.00148 -0.00011 0.02574 12 R12 0.02647 -0.02424 -0.00011 0.02866 13 R13 -0.00310 0.00518 -0.00013 0.03267 14 R14 -0.00137 -0.00778 0.00001 0.03513 15 R15 -0.33614 0.48807 0.00003 0.03833 16 R16 0.00721 -0.00389 0.00002 0.03942 17 R17 0.07286 -0.13806 -0.00009 0.04290 18 R18 0.00418 -0.00699 0.00022 0.04819 19 R19 0.01429 -0.00749 0.00010 0.04942 20 R20 0.00185 -0.02134 0.00002 0.05632 21 R21 0.19418 0.13055 0.00026 0.05844 22 R22 0.01414 -0.01263 0.00029 0.06421 23 R23 -0.00200 -0.01670 -0.00031 0.06922 24 R24 0.00125 -0.01484 -0.00004 0.07089 25 R25 -0.00090 -0.02302 0.00006 0.07285 26 R26 0.00118 -0.01413 -0.00041 0.08180 27 A1 -0.01733 0.00908 0.00015 0.08442 28 A2 0.02757 -0.03153 0.00013 0.08952 29 A3 -0.00631 0.02084 -0.00017 0.08986 30 A4 -0.01967 0.01698 0.00028 0.10305 31 A5 0.02849 -0.03589 0.00029 0.10729 32 A6 -0.00456 0.01751 0.00013 0.11203 33 A7 -0.04120 0.03373 -0.00033 0.11520 34 A8 0.02840 -0.01882 -0.00030 0.13946 35 A9 -0.01803 0.01349 -0.00004 0.15716 36 A10 0.09784 -0.06887 0.00025 0.16031 37 A11 -0.00609 0.00501 -0.00018 0.18649 38 A12 0.03806 -0.04382 -0.00099 0.22325 39 A13 -0.02522 0.01626 0.00017 0.24962 40 A14 0.00998 0.02680 0.00078 0.25386 41 A15 0.00476 -0.02978 0.00066 0.27487 42 A16 0.00611 0.01000 0.00011 0.29883 43 A17 0.00734 -0.01809 -0.00045 0.30681 44 A18 -0.00150 -0.00831 -0.00023 0.31371 45 A19 -0.01186 0.01847 -0.00029 0.31402 46 A20 0.00397 -0.02639 -0.00049 0.31688 47 A21 0.00159 0.01152 -0.00140 0.32322 48 A22 0.00422 -0.02014 0.00026 0.32744 49 A23 -0.00180 0.00311 -0.00078 0.32833 50 A24 0.00512 0.01167 -0.00053 0.33295 51 A25 -0.04101 0.04044 0.00123 0.33564 52 A26 0.04644 -0.04380 0.00101 0.33572 53 A27 -0.01790 0.01058 -0.00018 0.34107 54 A28 0.08410 -0.07898 -0.00041 0.34270 55 A29 -0.00260 0.01241 -0.00045 0.34777 56 A30 0.02907 -0.04246 -0.00248 0.36879 57 A31 -0.01642 0.02438 0.00004 0.41329 58 A32 0.03179 -0.05076 0.00136 0.43344 59 A33 0.15016 -0.10243 0.00125 0.49475 60 A34 -0.01518 0.01524 0.00039 0.55474 61 A35 -0.04778 0.04275 0.00019 0.61218 62 A36 -0.02526 0.00839 0.00026 0.97220 63 A37 0.03249 -0.04761 0.00158 1.02237 64 A38 0.00680 -0.03323 0.000001000.00000 65 A39 0.12762 -0.07555 0.000001000.00000 66 A40 -0.00760 0.01758 0.000001000.00000 67 A41 0.01590 -0.01238 0.000001000.00000 68 A42 -0.06379 0.04273 0.000001000.00000 69 A43 0.01951 -0.01057 0.000001000.00000 70 A44 -0.01986 0.02220 0.000001000.00000 71 A45 0.11358 -0.09745 0.000001000.00000 72 A46 0.00489 -0.00563 0.000001000.00000 73 A47 0.00325 0.00270 0.000001000.00000 74 A48 -0.00816 0.00279 0.000001000.00000 75 A49 0.00817 -0.00928 0.000001000.00000 76 A50 0.00118 0.00285 0.000001000.00000 77 A51 -0.00935 0.00643 0.000001000.00000 78 A52 -0.11866 0.06755 0.000001000.00000 79 A53 0.00988 -0.01668 0.000001000.00000 80 D1 -0.01483 0.01766 0.000001000.00000 81 D2 0.01192 0.01056 0.000001000.00000 82 D3 -0.04028 0.02624 0.000001000.00000 83 D4 -0.01352 0.01914 0.000001000.00000 84 D5 0.14531 -0.13651 0.000001000.00000 85 D6 0.02732 -0.02594 0.000001000.00000 86 D7 -0.03238 0.04894 0.000001000.00000 87 D8 0.17428 -0.15039 0.000001000.00000 88 D9 0.05629 -0.03982 0.000001000.00000 89 D10 -0.00341 0.03506 0.000001000.00000 90 D11 -0.14996 0.11703 0.000001000.00000 91 D12 -0.02611 0.03142 0.000001000.00000 92 D13 0.03276 -0.02912 0.000001000.00000 93 D14 -0.18024 0.12972 0.000001000.00000 94 D15 -0.05640 0.04411 0.000001000.00000 95 D16 0.00248 -0.01643 0.000001000.00000 96 D17 0.17238 -0.12448 0.000001000.00000 97 D18 0.16957 -0.07871 0.000001000.00000 98 D19 0.17561 -0.09119 0.000001000.00000 99 D20 0.09015 -0.06925 0.000001000.00000 100 D21 0.08733 -0.02348 0.000001000.00000 101 D22 0.09338 -0.03596 0.000001000.00000 102 D23 -0.00427 0.01656 0.000001000.00000 103 D24 -0.00709 0.06233 0.000001000.00000 104 D25 -0.00104 0.04985 0.000001000.00000 105 D26 -0.00595 0.00350 0.000001000.00000 106 D27 -0.00976 0.01122 0.000001000.00000 107 D28 -0.01479 0.00676 0.000001000.00000 108 D29 -0.02615 0.02285 0.000001000.00000 109 D30 -0.02995 0.03057 0.000001000.00000 110 D31 -0.03499 0.02611 0.000001000.00000 111 D32 0.00188 -0.00073 0.000001000.00000 112 D33 -0.00192 0.00700 0.000001000.00000 113 D34 -0.00695 0.00253 0.000001000.00000 114 D35 -0.04263 0.00945 0.000001000.00000 115 D36 -0.04310 0.04138 0.000001000.00000 116 D37 -0.05251 0.03607 0.000001000.00000 117 D38 -0.04203 -0.04526 0.000001000.00000 118 D39 -0.04249 -0.01334 0.000001000.00000 119 D40 -0.05190 -0.01865 0.000001000.00000 120 D41 -0.04791 -0.03052 0.000001000.00000 121 D42 -0.04838 0.00141 0.000001000.00000 122 D43 -0.05779 -0.00391 0.000001000.00000 123 D44 0.04177 -0.06376 0.000001000.00000 124 D45 0.02092 -0.01665 0.000001000.00000 125 D46 0.03197 -0.03756 0.000001000.00000 126 D47 -0.10914 0.11448 0.000001000.00000 127 D48 -0.01476 0.02615 0.000001000.00000 128 D49 0.06352 -0.06191 0.000001000.00000 129 D50 -0.10857 0.07899 0.000001000.00000 130 D51 -0.01419 -0.00934 0.000001000.00000 131 D52 0.06409 -0.09740 0.000001000.00000 132 D53 -0.10108 0.08326 0.000001000.00000 133 D54 -0.00671 -0.00508 0.000001000.00000 134 D55 0.07158 -0.09314 0.000001000.00000 135 D56 0.00142 0.00447 0.000001000.00000 136 D57 -0.00727 0.00793 0.000001000.00000 137 D58 -0.00193 -0.00710 0.000001000.00000 138 D59 0.01994 -0.01487 0.000001000.00000 139 D60 0.01125 -0.01140 0.000001000.00000 140 D61 0.01659 -0.02644 0.000001000.00000 141 D62 -0.00481 0.00197 0.000001000.00000 142 D63 -0.01350 0.00544 0.000001000.00000 143 D64 -0.00816 -0.00959 0.000001000.00000 144 D65 0.00239 -0.00335 0.000001000.00000 145 D66 0.01994 -0.05254 0.000001000.00000 146 D67 -0.16216 0.11484 0.000001000.00000 147 D68 -0.02028 0.03740 0.000001000.00000 148 D69 -0.00273 -0.01179 0.000001000.00000 149 D70 -0.02805 0.00368 0.000001000.00000 150 D71 -0.18484 0.15559 0.000001000.00000 151 D72 0.16535 -0.09893 0.000001000.00000 152 D73 0.18290 -0.14812 0.000001000.00000 153 D74 0.15759 -0.13265 0.000001000.00000 154 D75 0.00080 0.01926 0.000001000.00000 155 D76 0.00853 -0.03621 0.000001000.00000 156 D77 0.01268 -0.03857 0.000001000.00000 157 D78 -0.00139 -0.02516 0.000001000.00000 158 D79 0.00276 -0.02751 0.000001000.00000 159 D80 -0.18260 0.11372 0.000001000.00000 160 D81 -0.17845 0.11136 0.000001000.00000 161 D82 0.04161 -0.01423 0.000001000.00000 162 D83 0.03657 -0.04218 0.000001000.00000 163 D84 0.00594 0.04519 0.000001000.00000 164 D85 0.00090 0.01724 0.000001000.00000 165 D86 0.03752 0.01423 0.000001000.00000 166 D87 0.03248 -0.01372 0.000001000.00000 167 D88 0.19211 -0.11879 0.000001000.00000 168 D89 0.18707 -0.14673 0.000001000.00000 169 D90 0.00159 0.02623 0.000001000.00000 170 D91 0.02232 -0.00366 0.000001000.00000 171 D92 0.09068 -0.07381 0.000001000.00000 172 D93 -0.00653 -0.06129 0.000001000.00000 173 D94 -0.00259 -0.03922 0.000001000.00000 174 D95 0.00515 0.05337 0.000001000.00000 175 D96 0.00189 0.05522 0.000001000.00000 RFO step: Lambda0=2.852864758D-08 Lambda=-2.29051984D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02782432 RMS(Int)= 0.00038045 Iteration 2 RMS(Cart)= 0.00047685 RMS(Int)= 0.00012033 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00012033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63903 0.00038 0.00000 0.00020 0.00027 2.63930 R2 2.63665 -0.00137 0.00000 -0.00136 -0.00131 2.63533 R3 2.07820 -0.00026 0.00000 -0.00047 -0.00047 2.07773 R4 2.63440 0.00072 0.00000 0.00008 0.00010 2.63450 R5 2.07729 0.00025 0.00000 0.00032 0.00032 2.07761 R6 2.81544 0.00024 0.00000 -0.00053 -0.00060 2.81484 R7 4.08231 0.00029 0.00000 0.02130 0.02119 4.10350 R8 2.08265 0.00034 0.00000 0.00012 0.00012 2.08278 R9 2.87685 -0.00020 0.00000 -0.00021 -0.00010 2.87676 R10 2.12461 -0.00003 0.00000 -0.00052 -0.00029 2.12432 R11 2.12738 0.00012 0.00000 0.00076 0.00076 2.12815 R12 2.81496 -0.00010 0.00000 0.00052 0.00067 2.81563 R13 2.12876 -0.00013 0.00000 -0.00051 -0.00051 2.12825 R14 2.12421 -0.00015 0.00000 -0.00002 -0.00002 2.12419 R15 4.11917 -0.00014 0.00000 -0.01916 -0.01917 4.10000 R16 2.08316 -0.00035 0.00000 -0.00006 -0.00006 2.08311 R17 2.66176 0.00183 0.00000 0.00229 0.00214 2.66389 R18 2.81504 -0.00163 0.00000 -0.00171 -0.00173 2.81331 R19 2.06437 -0.00007 0.00000 0.00033 0.00033 2.06470 R20 2.81651 -0.00133 0.00000 -0.00377 -0.00374 2.81277 R21 5.40820 0.00024 0.00000 0.04983 0.04976 5.45796 R22 2.06542 -0.00021 0.00000 -0.00077 -0.00077 2.06465 R23 2.66269 0.00023 0.00000 0.00136 0.00135 2.66404 R24 2.30566 0.00113 0.00000 0.00074 0.00074 2.30639 R25 2.66453 0.00013 0.00000 -0.00079 -0.00084 2.66369 R26 2.30594 0.00090 0.00000 0.00055 0.00055 2.30648 A1 2.06057 0.00034 0.00000 0.00080 0.00072 2.06129 A2 2.10081 -0.00002 0.00000 0.00041 0.00045 2.10126 A3 2.10933 -0.00030 0.00000 -0.00135 -0.00132 2.10802 A4 2.06241 -0.00024 0.00000 -0.00052 -0.00063 2.06178 A5 2.10071 0.00011 0.00000 0.00029 0.00033 2.10105 A6 2.10658 0.00015 0.00000 0.00109 0.00115 2.10772 A7 2.09253 -0.00027 0.00000 -0.00279 -0.00278 2.08975 A8 1.61720 0.00005 0.00000 0.00057 0.00057 1.61777 A9 2.10116 0.00012 0.00000 0.00154 0.00157 2.10273 A10 1.74377 -0.00003 0.00000 -0.00242 -0.00262 1.74115 A11 2.01864 0.00017 0.00000 0.00345 0.00342 2.02206 A12 1.70633 -0.00007 0.00000 -0.00384 -0.00370 1.70263 A13 1.98181 -0.00009 0.00000 -0.00031 -0.00061 1.98120 A14 1.92433 -0.00009 0.00000 -0.00016 -0.00026 1.92407 A15 1.87323 0.00018 0.00000 -0.00031 -0.00021 1.87302 A16 1.91746 0.00020 0.00000 0.00274 0.00304 1.92050 A17 1.90807 -0.00018 0.00000 -0.00270 -0.00263 1.90545 A18 1.85402 -0.00001 0.00000 0.00068 0.00061 1.85463 A19 1.98002 0.00027 0.00000 0.00135 0.00105 1.98107 A20 1.90557 -0.00021 0.00000 -0.00027 -0.00021 1.90536 A21 1.92230 -0.00010 0.00000 -0.00203 -0.00192 1.92038 A22 1.87073 -0.00002 0.00000 0.00205 0.00218 1.87291 A23 1.92441 -0.00003 0.00000 -0.00025 -0.00019 1.92421 A24 1.85589 0.00008 0.00000 -0.00088 -0.00093 1.85496 A25 2.08570 0.00002 0.00000 0.00330 0.00321 2.08891 A26 1.61648 0.00035 0.00000 0.00239 0.00244 1.61892 A27 2.10582 -0.00016 0.00000 -0.00303 -0.00304 2.10278 A28 1.74158 -0.00003 0.00000 0.00087 0.00069 1.74227 A29 2.02569 0.00006 0.00000 -0.00367 -0.00360 2.02209 A30 1.69657 -0.00011 0.00000 0.00564 0.00571 1.70229 A31 1.87839 -0.00021 0.00000 -0.00279 -0.00317 1.87522 A32 1.74081 0.00016 0.00000 -0.00248 -0.00244 1.73837 A33 1.55326 0.00006 0.00000 0.01101 0.01128 1.56454 A34 1.86700 0.00023 0.00000 0.00015 0.00018 1.86718 A35 2.20010 0.00007 0.00000 -0.00180 -0.00175 2.19835 A36 2.10372 -0.00032 0.00000 -0.00186 -0.00194 2.10178 A37 1.87227 -0.00019 0.00000 0.00311 0.00296 1.87523 A38 1.72803 0.00008 0.00000 0.01004 0.01000 1.73803 A39 1.58264 -0.00007 0.00000 -0.01847 -0.01837 1.56427 A40 1.86551 0.00033 0.00000 0.00168 0.00154 1.86705 A41 1.69217 -0.00008 0.00000 0.03167 0.03133 1.72350 A42 2.19553 0.00005 0.00000 0.00316 0.00325 2.19878 A43 0.98429 0.00021 0.00000 0.00426 0.00480 0.98909 A44 2.10269 -0.00030 0.00000 -0.00096 -0.00091 2.10178 A45 2.26830 -0.00009 0.00000 -0.04015 -0.04004 2.22826 A46 1.90635 -0.00109 0.00000 -0.00244 -0.00241 1.90394 A47 2.35208 0.00011 0.00000 0.00155 0.00153 2.35361 A48 2.02473 0.00098 0.00000 0.00091 0.00089 2.02562 A49 1.90568 -0.00087 0.00000 -0.00191 -0.00196 1.90372 A50 2.35518 -0.00018 0.00000 -0.00170 -0.00167 2.35351 A51 2.02232 0.00105 0.00000 0.00360 0.00363 2.02595 A52 1.34190 0.00007 0.00000 -0.01582 -0.01607 1.32583 A53 1.87989 0.00139 0.00000 0.00289 0.00283 1.88272 D1 0.01870 -0.00013 0.00000 -0.01869 -0.01872 -0.00002 D2 2.98585 0.00002 0.00000 -0.01302 -0.01306 2.97279 D3 -2.95531 -0.00019 0.00000 -0.01762 -0.01762 -2.97292 D4 0.01184 -0.00004 0.00000 -0.01195 -0.01196 -0.00012 D5 0.59722 0.00006 0.00000 0.00279 0.00273 0.59994 D6 -1.19677 -0.00011 0.00000 -0.00020 -0.00009 -1.19686 D7 -2.94151 -0.00017 0.00000 -0.00782 -0.00780 -2.94931 D8 -2.71282 0.00015 0.00000 0.00189 0.00180 -2.71102 D9 1.77638 -0.00002 0.00000 -0.00110 -0.00102 1.77536 D10 0.03164 -0.00008 0.00000 -0.00872 -0.00873 0.02291 D11 -0.60146 0.00015 0.00000 0.00248 0.00254 -0.59892 D12 1.19672 0.00011 0.00000 -0.00051 -0.00068 1.19604 D13 2.95261 0.00007 0.00000 -0.00443 -0.00441 2.94819 D14 2.71518 0.00001 0.00000 -0.00313 -0.00305 2.71213 D15 -1.76982 -0.00004 0.00000 -0.00612 -0.00627 -1.77609 D16 -0.01393 -0.00007 0.00000 -0.01003 -0.01001 -0.02394 D17 0.54146 -0.00009 0.00000 0.03041 0.03036 0.57182 D18 2.70170 0.00004 0.00000 0.03367 0.03372 2.73542 D19 -1.56933 0.00007 0.00000 0.03422 0.03419 -1.53513 D20 -1.18471 -0.00006 0.00000 0.03196 0.03202 -1.15270 D21 0.97552 0.00006 0.00000 0.03522 0.03537 1.01090 D22 2.98768 0.00010 0.00000 0.03577 0.03585 3.02353 D23 -2.99387 -0.00001 0.00000 0.03665 0.03667 -2.95720 D24 -0.83363 0.00011 0.00000 0.03991 0.04003 -0.79360 D25 1.17853 0.00015 0.00000 0.04046 0.04050 1.21903 D26 -1.06796 0.00029 0.00000 0.03078 0.03078 -1.03719 D27 -3.00411 -0.00004 0.00000 0.02411 0.02424 -2.97988 D28 1.16678 0.00027 0.00000 0.02754 0.02768 1.19447 D29 1.04337 0.00002 0.00000 0.02766 0.02764 1.07100 D30 -0.89279 -0.00031 0.00000 0.02099 0.02110 -0.87169 D31 -3.00507 0.00000 0.00000 0.02441 0.02455 -2.98053 D32 3.10060 0.00017 0.00000 0.02963 0.02958 3.13018 D33 1.16445 -0.00017 0.00000 0.02296 0.02304 1.18749 D34 -0.94784 0.00015 0.00000 0.02639 0.02649 -0.92135 D35 0.04567 -0.00011 0.00000 -0.04341 -0.04339 0.00228 D36 -2.03933 -0.00011 0.00000 -0.04670 -0.04669 -2.08602 D37 2.21217 -0.00003 0.00000 -0.04432 -0.04435 2.16782 D38 -2.11830 -0.00008 0.00000 -0.04508 -0.04495 -2.16325 D39 2.07988 -0.00008 0.00000 -0.04837 -0.04825 2.03163 D40 0.04820 0.00000 0.00000 -0.04599 -0.04591 0.00228 D41 2.13677 -0.00007 0.00000 -0.04591 -0.04590 2.09086 D42 0.05176 -0.00007 0.00000 -0.04919 -0.04920 0.00256 D43 -1.97992 0.00001 0.00000 -0.04681 -0.04687 -2.02679 D44 -0.68434 -0.00005 0.00000 -0.01955 -0.01948 -0.70382 D45 1.51272 -0.00009 0.00000 -0.01810 -0.01826 1.49446 D46 -2.70857 -0.00021 0.00000 -0.01948 -0.01944 -2.72801 D47 -0.60556 -0.00004 0.00000 0.03018 0.03023 -0.57533 D48 1.11664 0.00036 0.00000 0.03437 0.03436 1.15100 D49 2.91547 0.00024 0.00000 0.04027 0.04025 2.95572 D50 1.49925 -0.00015 0.00000 0.03209 0.03212 1.53137 D51 -3.06174 0.00024 0.00000 0.03628 0.03626 -3.02549 D52 -1.26291 0.00012 0.00000 0.04218 0.04215 -1.22077 D53 -2.77091 -0.00008 0.00000 0.03205 0.03213 -2.73878 D54 -1.04871 0.00032 0.00000 0.03625 0.03627 -1.01245 D55 0.75012 0.00019 0.00000 0.04214 0.04216 0.79227 D56 1.00533 0.00013 0.00000 0.02983 0.02986 1.03519 D57 2.95007 0.00038 0.00000 0.02812 0.02809 2.97816 D58 -1.22416 0.00008 0.00000 0.02811 0.02806 -1.19610 D59 -1.09847 0.00004 0.00000 0.02577 0.02590 -1.07257 D60 0.84627 0.00029 0.00000 0.02406 0.02413 0.87040 D61 2.95522 -0.00001 0.00000 0.02405 0.02410 2.97932 D62 3.12326 0.00001 0.00000 0.02791 0.02797 -3.13196 D63 -1.21519 0.00026 0.00000 0.02620 0.02621 -1.18899 D64 0.89376 -0.00004 0.00000 0.02619 0.02617 0.91993 D65 0.03688 -0.00002 0.00000 -0.03574 -0.03574 0.00114 D66 1.87667 0.00012 0.00000 -0.02255 -0.02268 1.85399 D67 -1.77577 0.00020 0.00000 -0.01530 -0.01536 -1.79113 D68 -1.82038 -0.00021 0.00000 -0.03186 -0.03177 -1.85215 D69 0.01941 -0.00007 0.00000 -0.01867 -0.01871 0.00070 D70 -0.97422 -0.00025 0.00000 -0.03200 -0.03224 -1.00646 D71 2.65016 0.00001 0.00000 -0.01143 -0.01138 2.63877 D72 1.81775 -0.00008 0.00000 -0.02426 -0.02420 1.79355 D73 -2.62565 0.00006 0.00000 -0.01107 -0.01114 -2.63679 D74 2.66390 -0.00012 0.00000 -0.02440 -0.02467 2.63923 D75 0.00510 0.00014 0.00000 -0.00382 -0.00381 0.00129 D76 -1.96106 0.00014 0.00000 0.02112 0.02143 -1.93963 D77 1.18043 0.00016 0.00000 0.02355 0.02382 1.20424 D78 -0.00740 0.00004 0.00000 0.01714 0.01706 0.00966 D79 3.13408 0.00006 0.00000 0.01957 0.01945 -3.12966 D80 2.67063 0.00005 0.00000 0.01002 0.01002 2.68065 D81 -0.47106 0.00007 0.00000 0.01245 0.01240 -0.45867 D82 1.91602 0.00003 0.00000 0.02235 0.02226 1.93828 D83 -1.23250 0.00010 0.00000 0.02540 0.02536 -1.20714 D84 -0.02551 0.00011 0.00000 0.01460 0.01467 -0.01084 D85 3.10915 0.00018 0.00000 0.01765 0.01777 3.12692 D86 1.49548 -0.00015 0.00000 0.05439 0.05410 1.54958 D87 -1.65304 -0.00008 0.00000 0.05744 0.05720 -1.59584 D88 -2.68896 -0.00007 0.00000 0.00643 0.00643 -2.68253 D89 0.44571 0.00000 0.00000 0.00948 0.00953 0.45523 D90 -1.28788 0.00026 0.00000 0.04018 0.04039 -1.24749 D91 -3.13236 -0.00018 0.00000 0.05919 0.05900 -3.07336 D92 1.34013 0.00005 0.00000 0.03830 0.03799 1.37811 D93 0.02078 -0.00006 0.00000 -0.00380 -0.00390 0.01687 D94 -3.11534 -0.00012 0.00000 -0.00621 -0.00635 -3.12170 D95 -0.00861 0.00001 0.00000 -0.00792 -0.00783 -0.01643 D96 3.13307 0.00000 0.00000 -0.00983 -0.00971 3.12336 Item Value Threshold Converged? Maximum Force 0.001826 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.105956 0.001800 NO RMS Displacement 0.027874 0.001200 NO Predicted change in Energy=-1.243475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126077 -1.484468 1.317887 2 6 0 0.170999 -0.088552 1.310976 3 6 0 1.413143 0.528447 1.169705 4 6 0 2.623267 -0.101620 1.767513 5 6 0 2.574169 -1.623115 1.776676 6 6 0 1.326656 -2.181042 1.183017 7 6 0 1.582585 -1.550012 -0.876977 8 6 0 1.626445 -0.141045 -0.884947 9 6 0 3.042610 0.248262 -1.126624 10 6 0 2.972085 -2.029624 -1.112795 11 1 0 -0.838224 -2.010250 1.267398 12 1 0 -0.757584 0.497383 1.254867 13 1 0 1.480647 1.611514 0.976926 14 1 0 3.548478 0.250678 1.235008 15 1 0 2.707293 0.272121 2.826526 16 1 0 1.324927 -3.268398 1.001938 17 1 0 2.631627 -1.988566 2.840406 18 1 0 3.475735 -2.040583 1.250901 19 1 0 0.811706 0.524873 -1.178973 20 1 0 0.728007 -2.166892 -1.164919 21 8 0 3.827206 -0.916943 -1.245389 22 8 0 3.498930 -3.126091 -1.212347 23 8 0 3.636351 1.308429 -1.241137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396656 0.000000 3 C 2.393809 1.394119 0.000000 4 C 2.889704 2.494437 1.489550 0.000000 5 C 2.494567 2.889115 2.519050 1.522314 0.000000 6 C 1.394559 2.393832 2.710901 2.519291 1.489967 7 C 2.634984 2.985897 2.921920 3.189700 2.833807 8 C 2.984688 2.634986 2.171477 2.833858 3.190447 9 C 4.181406 3.781731 2.829628 2.945215 3.485777 10 C 3.782217 4.181926 3.766143 3.483539 2.944933 11 H 1.099488 2.171026 3.394581 3.984333 3.471839 12 H 2.170843 1.099424 2.172619 3.471565 3.983638 13 H 3.396500 2.171863 1.102159 2.205774 3.506881 14 H 3.838024 3.395323 2.154316 1.124140 2.180317 15 H 3.467604 2.976536 2.117920 1.126167 2.170674 16 H 2.172435 3.396833 3.801573 3.507175 2.206306 17 H 2.974888 3.464665 3.257499 2.170653 1.126223 18 H 3.396169 3.838661 3.295572 2.180175 1.124073 19 H 3.277475 2.643225 2.424464 3.515114 4.056598 20 H 2.644304 3.280215 3.631079 4.056663 3.515251 21 O 4.537711 4.537520 3.708036 3.345414 3.346888 22 O 4.524726 5.164196 4.835321 4.335178 3.471077 23 O 5.164388 4.524765 3.370933 3.473694 4.339283 6 7 8 9 10 6 C 0.000000 7 C 2.169626 0.000000 8 C 2.920263 1.409672 0.000000 9 C 3.765695 2.329761 1.488453 0.000000 10 C 2.828624 1.488740 2.330106 2.279020 0.000000 11 H 2.173246 3.266571 3.768436 5.088526 4.492677 12 H 3.394580 3.770011 3.266495 4.491663 5.089402 13 H 3.801271 3.666414 2.561111 2.953490 4.455245 14 H 3.294307 3.401133 2.888230 2.415205 3.323280 15 H 3.259646 4.277976 3.887670 3.967418 4.570164 16 H 1.102332 2.559211 3.664912 4.455122 2.952928 17 H 2.118239 3.887385 4.278081 4.572706 3.968047 18 H 2.154734 2.890077 3.404404 3.328518 2.416784 19 H 3.628518 2.233966 1.092565 2.248597 3.346203 20 H 2.423094 1.092591 2.233748 3.345419 2.248876 21 O 3.707810 2.361107 2.361205 1.409751 1.409566 22 O 3.368926 2.503772 3.538911 3.406147 1.220539 23 O 4.836075 3.538538 2.503512 1.220490 3.405925 11 12 13 14 15 11 H 0.000000 12 H 2.508960 0.000000 13 H 4.310303 2.515595 0.000000 14 H 4.935181 4.313170 2.488857 0.000000 15 H 4.495642 3.811329 2.592230 1.800273 0.000000 16 H 2.516471 4.310676 4.882459 4.169220 4.216081 17 H 3.809816 4.492285 4.214011 2.903814 2.261996 18 H 4.314098 4.935816 4.170521 2.292470 2.902016 19 H 3.890225 2.896032 2.505228 3.659564 4.438598 20 H 2.897202 3.893675 4.407983 4.422596 5.079173 21 O 5.410699 5.410351 4.103427 2.755612 4.387319 22 O 5.119096 6.110206 5.595648 4.170680 5.337325 23 O 6.109681 5.118056 3.107849 2.694040 4.299182 16 17 18 19 20 16 H 0.000000 17 H 2.593338 0.000000 18 H 2.489074 1.800486 0.000000 19 H 4.405527 5.077883 4.425258 0.000000 20 H 2.502977 4.438265 3.660895 2.693103 0.000000 21 O 4.103806 4.389933 2.759993 3.343125 3.342736 22 O 3.106380 4.297788 2.691925 4.533412 2.932631 23 O 5.596553 5.342157 4.177551 2.931969 4.532343 21 22 23 21 O 0.000000 22 O 2.233650 0.000000 23 O 2.233545 4.436742 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.307107 0.696466 -0.664573 2 6 0 2.306684 -0.700188 -0.662051 3 6 0 1.370823 -1.355786 0.136648 4 6 0 0.964832 -0.759540 1.439883 5 6 0 0.966575 0.762772 1.438150 6 6 0 1.371086 1.355111 0.132199 7 6 0 -0.291577 0.704267 -1.100372 8 6 0 -0.291717 -0.705405 -1.099587 9 6 0 -1.425485 -1.139354 -0.238337 10 6 0 -1.424830 1.139667 -0.238681 11 1 0 2.915532 1.251236 -1.393217 12 1 0 2.914728 -1.257720 -1.388808 13 1 0 1.211378 -2.441543 0.034351 14 1 0 -0.046879 -1.143189 1.744753 15 1 0 1.689995 -1.129361 2.218100 16 1 0 1.212576 2.440911 0.027080 17 1 0 1.694633 1.132626 2.213725 18 1 0 -0.043542 1.149279 1.744446 19 1 0 0.066914 -1.347788 -1.907315 20 1 0 0.066263 1.345314 -1.909547 21 8 0 -2.077501 0.000536 0.274425 22 8 0 -1.885049 2.218863 0.097844 23 8 0 -1.887772 -2.217878 0.097327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202792 0.8806559 0.6753868 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5537061904 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999810 -0.012472 -0.000529 -0.014987 Ang= -2.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.504184440200E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9989 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 0.000221463 -0.000282668 -0.000014976 2 6 -0.000119943 0.000075901 0.000017515 3 6 0.000048863 0.000088639 -0.000076693 4 6 0.000129722 -0.000172617 0.000042214 5 6 -0.000087930 0.000080642 -0.000048952 6 6 -0.000077252 0.000035828 0.000148395 7 6 0.000307668 -0.000360742 -0.000117141 8 6 0.000359398 0.000292271 -0.000166908 9 6 -0.000045352 0.000074557 -0.000035660 10 6 -0.000149055 -0.000092436 0.000092055 11 1 0.000021839 -0.000016658 0.000003428 12 1 -0.000053546 0.000043062 0.000009326 13 1 0.000005230 0.000073663 -0.000009397 14 1 -0.000045289 -0.000058133 0.000029221 15 1 -0.000008761 -0.000049766 0.000015329 16 1 0.000003142 0.000061431 0.000027000 17 1 -0.000008753 0.000044349 -0.000044076 18 1 -0.000048240 0.000036207 0.000009022 19 1 0.000033201 0.000040194 0.000031484 20 1 0.000036839 -0.000063227 0.000014871 21 8 -0.000440450 0.000033482 0.000051791 22 8 -0.000077708 -0.000039515 -0.000015899 23 8 -0.000005086 0.000155536 0.000038051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440450 RMS 0.000124071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403827 RMS 0.000072990 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 32 33 34 38 39 40 42 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06958 0.00157 0.00161 0.00781 0.00849 Eigenvalues --- 0.01246 0.01601 0.01810 0.01930 0.02278 Eigenvalues --- 0.02574 0.02876 0.03230 0.03467 0.03847 Eigenvalues --- 0.03948 0.04286 0.04789 0.04942 0.05625 Eigenvalues --- 0.05837 0.06333 0.06901 0.07131 0.07261 Eigenvalues --- 0.08097 0.08398 0.08965 0.09006 0.10279 Eigenvalues --- 0.10729 0.11210 0.11535 0.13915 0.15726 Eigenvalues --- 0.16032 0.18675 0.22373 0.24958 0.25398 Eigenvalues --- 0.27502 0.29888 0.30708 0.31377 0.31404 Eigenvalues --- 0.31709 0.32391 0.32748 0.32861 0.33313 Eigenvalues --- 0.33567 0.33700 0.34107 0.34286 0.34793 Eigenvalues --- 0.37110 0.41334 0.43379 0.49684 0.55600 Eigenvalues --- 0.61520 0.97222 1.023301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D8 D89 1 0.49567 0.49322 0.15497 -0.15125 -0.14805 D73 R17 D5 D74 D14 1 -0.14649 -0.13807 -0.13741 -0.13384 0.13077 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03483 0.10776 0.00005 -0.06958 2 R2 0.05647 -0.11045 -0.00003 0.00157 3 R3 -0.00285 0.00333 0.00002 0.00161 4 R4 0.05494 -0.10598 0.00003 0.00781 5 R5 -0.00284 0.00126 -0.00002 0.00849 6 R6 0.03276 -0.02764 0.00002 0.01246 7 R7 -0.35317 0.49567 -0.00002 0.01601 8 R8 0.00739 -0.00305 -0.00003 0.01810 9 R9 0.00520 -0.00162 -0.00001 0.01930 10 R10 0.01318 -0.00321 0.00000 0.02278 11 R11 -0.00266 0.00157 0.00003 0.02574 12 R12 0.02807 -0.02467 -0.00002 0.02876 13 R13 -0.00309 0.00536 -0.00001 0.03230 14 R14 -0.00140 -0.00778 -0.00001 0.03467 15 R15 -0.33781 0.49322 -0.00002 0.03847 16 R16 0.00735 -0.00392 0.00002 0.03948 17 R17 0.07291 -0.13807 0.00000 0.04286 18 R18 0.00454 -0.00502 0.00005 0.04789 19 R19 0.01445 -0.00736 -0.00001 0.04942 20 R20 0.00280 -0.01992 0.00003 0.05625 21 R21 0.17982 0.12346 0.00001 0.05837 22 R22 0.01445 -0.01239 -0.00001 0.06333 23 R23 -0.00217 -0.01592 -0.00006 0.06901 24 R24 0.00111 -0.01484 -0.00004 0.07131 25 R25 -0.00094 -0.02261 0.00001 0.07261 26 R26 0.00106 -0.01401 -0.00003 0.08097 27 A1 -0.01782 0.01004 0.00000 0.08398 28 A2 0.02800 -0.03159 0.00000 0.08965 29 A3 -0.00605 0.01994 -0.00005 0.09006 30 A4 -0.01949 0.01623 0.00003 0.10279 31 A5 0.02866 -0.03540 0.00008 0.10729 32 A6 -0.00496 0.01764 -0.00003 0.11210 33 A7 -0.04148 0.03454 -0.00006 0.11535 34 A8 0.02978 -0.01853 -0.00008 0.13915 35 A9 -0.01816 0.01285 0.00000 0.15726 36 A10 0.09740 -0.06933 -0.00006 0.16032 37 A11 -0.00576 0.00346 -0.00008 0.18675 38 A12 0.03990 -0.04213 -0.00022 0.22373 39 A13 -0.02707 0.01811 -0.00001 0.24958 40 A14 0.00996 0.02359 0.00017 0.25398 41 A15 0.00568 -0.02978 0.00011 0.27502 42 A16 0.00722 0.00915 0.00003 0.29888 43 A17 0.00786 -0.01678 -0.00019 0.30708 44 A18 -0.00214 -0.00756 -0.00005 0.31377 45 A19 -0.01104 0.01647 -0.00008 0.31404 46 A20 0.00357 -0.02471 -0.00018 0.31709 47 A21 0.00169 0.01180 -0.00033 0.32391 48 A22 0.00386 -0.01910 0.00004 0.32748 49 A23 -0.00241 0.00241 -0.00021 0.32861 50 A24 0.00556 0.01163 -0.00006 0.33313 51 A25 -0.04210 0.04067 -0.00001 0.33567 52 A26 0.04659 -0.04355 0.00040 0.33700 53 A27 -0.01797 0.00993 -0.00003 0.34107 54 A28 0.08405 -0.07991 -0.00012 0.34286 55 A29 -0.00329 0.01450 -0.00012 0.34793 56 A30 0.02972 -0.04206 -0.00043 0.37110 57 A31 -0.01525 0.02200 -0.00005 0.41334 58 A32 0.03255 -0.05277 0.00033 0.43379 59 A33 0.14959 -0.10243 0.00019 0.49684 60 A34 -0.01478 0.01534 0.00003 0.55600 61 A35 -0.04927 0.04448 0.00011 0.61520 62 A36 -0.02608 0.00967 0.00010 0.97222 63 A37 0.03190 -0.04537 0.00011 1.02330 64 A38 0.00764 -0.03020 0.000001000.00000 65 A39 0.12996 -0.07443 0.000001000.00000 66 A40 -0.00847 0.01716 0.000001000.00000 67 A41 0.01062 -0.00926 0.000001000.00000 68 A42 -0.06307 0.04159 0.000001000.00000 69 A43 0.02100 -0.00958 0.000001000.00000 70 A44 -0.01974 0.01930 0.000001000.00000 71 A45 0.11970 -0.09749 0.000001000.00000 72 A46 0.00551 -0.00531 0.000001000.00000 73 A47 0.00268 0.00274 0.000001000.00000 74 A48 -0.00821 0.00249 0.000001000.00000 75 A49 0.00830 -0.00902 0.000001000.00000 76 A50 0.00129 0.00280 0.000001000.00000 77 A51 -0.00960 0.00624 0.000001000.00000 78 A52 -0.11498 0.06904 0.000001000.00000 79 A53 0.00957 -0.01707 0.000001000.00000 80 D1 -0.01212 0.01737 0.000001000.00000 81 D2 0.01515 0.00913 0.000001000.00000 82 D3 -0.03878 0.02598 0.000001000.00000 83 D4 -0.01151 0.01774 0.000001000.00000 84 D5 0.14600 -0.13741 0.000001000.00000 85 D6 0.02790 -0.02568 0.000001000.00000 86 D7 -0.03237 0.04845 0.000001000.00000 87 D8 0.17620 -0.15125 0.000001000.00000 88 D9 0.05810 -0.03953 0.000001000.00000 89 D10 -0.00217 0.03461 0.000001000.00000 90 D11 -0.15087 0.11715 0.000001000.00000 91 D12 -0.02700 0.03146 0.000001000.00000 92 D13 0.03495 -0.02711 0.000001000.00000 93 D14 -0.18163 0.13077 0.000001000.00000 94 D15 -0.05776 0.04508 0.000001000.00000 95 D16 0.00419 -0.01349 0.000001000.00000 96 D17 0.16834 -0.12411 0.000001000.00000 97 D18 0.16558 -0.08046 0.000001000.00000 98 D19 0.17137 -0.09371 0.000001000.00000 99 D20 0.08517 -0.06936 0.000001000.00000 100 D21 0.08241 -0.02572 0.000001000.00000 101 D22 0.08819 -0.03897 0.000001000.00000 102 D23 -0.01150 0.01541 0.000001000.00000 103 D24 -0.01426 0.05906 0.000001000.00000 104 D25 -0.00848 0.04581 0.000001000.00000 105 D26 -0.00964 0.00608 0.000001000.00000 106 D27 -0.01316 0.01331 0.000001000.00000 107 D28 -0.01881 0.01081 0.000001000.00000 108 D29 -0.03012 0.02642 0.000001000.00000 109 D30 -0.03364 0.03365 0.000001000.00000 110 D31 -0.03930 0.03115 0.000001000.00000 111 D32 -0.00202 0.00211 0.000001000.00000 112 D33 -0.00554 0.00934 0.000001000.00000 113 D34 -0.01119 0.00684 0.000001000.00000 114 D35 -0.03556 0.00803 0.000001000.00000 115 D36 -0.03580 0.03885 0.000001000.00000 116 D37 -0.04554 0.03240 0.000001000.00000 117 D38 -0.03435 -0.04336 0.000001000.00000 118 D39 -0.03459 -0.01254 0.000001000.00000 119 D40 -0.04432 -0.01898 0.000001000.00000 120 D41 -0.04041 -0.02973 0.000001000.00000 121 D42 -0.04064 0.00108 0.000001000.00000 122 D43 -0.05038 -0.00536 0.000001000.00000 123 D44 0.04700 -0.06512 0.000001000.00000 124 D45 0.02456 -0.01832 0.000001000.00000 125 D46 0.03646 -0.03773 0.000001000.00000 126 D47 -0.11451 0.11592 0.000001000.00000 127 D48 -0.01984 0.02696 0.000001000.00000 128 D49 0.05869 -0.06023 0.000001000.00000 129 D50 -0.11422 0.08194 0.000001000.00000 130 D51 -0.01955 -0.00701 0.000001000.00000 131 D52 0.05899 -0.09421 0.000001000.00000 132 D53 -0.10673 0.08637 0.000001000.00000 133 D54 -0.01206 -0.00259 0.000001000.00000 134 D55 0.06647 -0.08978 0.000001000.00000 135 D56 -0.00353 0.00783 0.000001000.00000 136 D57 -0.01118 0.00999 0.000001000.00000 137 D58 -0.00578 -0.00490 0.000001000.00000 138 D59 0.01561 -0.01121 0.000001000.00000 139 D60 0.00796 -0.00905 0.000001000.00000 140 D61 0.01337 -0.02394 0.000001000.00000 141 D62 -0.00920 0.00419 0.000001000.00000 142 D63 -0.01685 0.00635 0.000001000.00000 143 D64 -0.01145 -0.00854 0.000001000.00000 144 D65 0.00609 -0.00464 0.000001000.00000 145 D66 0.02420 -0.05004 0.000001000.00000 146 D67 -0.16183 0.11097 0.000001000.00000 147 D68 -0.01815 0.03936 0.000001000.00000 148 D69 -0.00004 -0.00604 0.000001000.00000 149 D70 -0.02490 0.00661 0.000001000.00000 150 D71 -0.18608 0.15497 0.000001000.00000 151 D72 0.16830 -0.10108 0.000001000.00000 152 D73 0.18641 -0.14649 0.000001000.00000 153 D74 0.16156 -0.13384 0.000001000.00000 154 D75 0.00038 0.01452 0.000001000.00000 155 D76 0.00420 -0.03700 0.000001000.00000 156 D77 0.00811 -0.04400 0.000001000.00000 157 D78 -0.00401 -0.02928 0.000001000.00000 158 D79 -0.00010 -0.03628 0.000001000.00000 159 D80 -0.18635 0.11376 0.000001000.00000 160 D81 -0.18244 0.10676 0.000001000.00000 161 D82 0.03925 -0.01663 0.000001000.00000 162 D83 0.03378 -0.04618 0.000001000.00000 163 D84 0.00408 0.03951 0.000001000.00000 164 D85 -0.00139 0.00996 0.000001000.00000 165 D86 0.02936 0.01374 0.000001000.00000 166 D87 0.02389 -0.01581 0.000001000.00000 167 D88 0.19295 -0.11850 0.000001000.00000 168 D89 0.18748 -0.14805 0.000001000.00000 169 D90 -0.00367 0.02712 0.000001000.00000 170 D91 0.01352 0.00054 0.000001000.00000 171 D92 0.08385 -0.06578 0.000001000.00000 172 D93 -0.00642 -0.05805 0.000001000.00000 173 D94 -0.00213 -0.03473 0.000001000.00000 174 D95 0.00638 0.05429 0.000001000.00000 175 D96 0.00330 0.05981 0.000001000.00000 RFO step: Lambda0=3.569101470D-08 Lambda=-3.97263552D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00201575 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63930 0.00019 0.00000 0.00060 0.00060 2.63990 R2 2.63533 -0.00021 0.00000 -0.00051 -0.00051 2.63483 R3 2.07773 -0.00001 0.00000 0.00000 0.00000 2.07773 R4 2.63450 0.00013 0.00000 0.00047 0.00047 2.63497 R5 2.07761 0.00007 0.00000 0.00024 0.00024 2.07785 R6 2.81484 0.00010 0.00000 0.00041 0.00041 2.81525 R7 4.10350 0.00001 0.00000 -0.00151 -0.00151 4.10199 R8 2.08278 0.00007 0.00000 0.00027 0.00027 2.08305 R9 2.87676 -0.00013 0.00000 -0.00085 -0.00085 2.87591 R10 2.12432 -0.00005 0.00000 -0.00019 -0.00019 2.12413 R11 2.12815 0.00000 0.00000 -0.00007 -0.00007 2.12807 R12 2.81563 -0.00010 0.00000 -0.00054 -0.00054 2.81509 R13 2.12825 -0.00006 0.00000 -0.00025 -0.00025 2.12800 R14 2.12419 -0.00006 0.00000 -0.00025 -0.00025 2.12394 R15 4.10000 0.00007 0.00000 0.00194 0.00194 4.10194 R16 2.08311 -0.00007 0.00000 -0.00023 -0.00023 2.08288 R17 2.66389 0.00040 0.00000 0.00137 0.00137 2.66527 R18 2.81331 -0.00040 0.00000 -0.00158 -0.00158 2.81173 R19 2.06470 0.00000 0.00000 0.00005 0.00005 2.06474 R20 2.81277 -0.00026 0.00000 -0.00067 -0.00067 2.81210 R21 5.45796 0.00000 0.00000 -0.00558 -0.00558 5.45238 R22 2.06465 -0.00001 0.00000 0.00010 0.00010 2.06474 R23 2.66404 -0.00006 0.00000 -0.00022 -0.00022 2.66382 R24 2.30639 0.00013 0.00000 0.00013 0.00013 2.30652 R25 2.66369 -0.00001 0.00000 0.00004 0.00004 2.66373 R26 2.30648 0.00000 0.00000 -0.00005 -0.00005 2.30644 A1 2.06129 0.00006 0.00000 0.00009 0.00009 2.06138 A2 2.10126 0.00000 0.00000 0.00010 0.00010 2.10137 A3 2.10802 -0.00005 0.00000 -0.00018 -0.00018 2.10784 A4 2.06178 -0.00007 0.00000 -0.00019 -0.00019 2.06160 A5 2.10105 0.00005 0.00000 0.00022 0.00022 2.10127 A6 2.10772 0.00003 0.00000 0.00002 0.00002 2.10774 A7 2.08975 -0.00007 0.00000 -0.00028 -0.00028 2.08947 A8 1.61777 0.00004 0.00000 0.00148 0.00148 1.61925 A9 2.10273 0.00003 0.00000 -0.00033 -0.00033 2.10239 A10 1.74115 -0.00001 0.00000 -0.00077 -0.00077 1.74038 A11 2.02206 0.00004 0.00000 0.00007 0.00007 2.02213 A12 1.70263 -0.00002 0.00000 0.00064 0.00064 1.70328 A13 1.98120 0.00000 0.00000 0.00003 0.00003 1.98123 A14 1.92407 -0.00002 0.00000 -0.00012 -0.00012 1.92395 A15 1.87302 0.00003 0.00000 0.00056 0.00056 1.87357 A16 1.92050 0.00003 0.00000 -0.00027 -0.00027 1.92023 A17 1.90545 -0.00004 0.00000 -0.00027 -0.00027 1.90517 A18 1.85463 0.00001 0.00000 0.00010 0.00010 1.85473 A19 1.98107 0.00010 0.00000 0.00045 0.00045 1.98152 A20 1.90536 -0.00005 0.00000 -0.00042 -0.00042 1.90494 A21 1.92038 -0.00003 0.00000 -0.00013 -0.00013 1.92025 A22 1.87291 -0.00002 0.00000 -0.00019 -0.00019 1.87272 A23 1.92421 -0.00002 0.00000 -0.00008 -0.00008 1.92413 A24 1.85496 0.00003 0.00000 0.00036 0.00036 1.85532 A25 2.08891 -0.00001 0.00000 -0.00012 -0.00012 2.08879 A26 1.61892 0.00004 0.00000 -0.00095 -0.00095 1.61796 A27 2.10278 -0.00002 0.00000 0.00034 0.00034 2.10312 A28 1.74227 -0.00001 0.00000 0.00049 0.00049 1.74275 A29 2.02209 0.00002 0.00000 -0.00015 -0.00015 2.02194 A30 1.70229 -0.00001 0.00000 0.00032 0.00032 1.70261 A31 1.87522 -0.00004 0.00000 0.00005 0.00005 1.87526 A32 1.73837 -0.00001 0.00000 -0.00121 -0.00121 1.73717 A33 1.56454 0.00002 0.00000 -0.00007 -0.00007 1.56447 A34 1.86718 0.00003 0.00000 0.00024 0.00024 1.86742 A35 2.19835 0.00004 0.00000 0.00047 0.00047 2.19882 A36 2.10178 -0.00006 0.00000 -0.00015 -0.00015 2.10163 A37 1.87523 -0.00004 0.00000 -0.00034 -0.00034 1.87489 A38 1.73803 -0.00001 0.00000 0.00231 0.00231 1.74033 A39 1.56427 0.00000 0.00000 -0.00002 -0.00002 1.56425 A40 1.86705 0.00005 0.00000 0.00020 0.00020 1.86725 A41 1.72350 -0.00006 0.00000 0.00161 0.00161 1.72511 A42 2.19878 0.00002 0.00000 0.00007 0.00007 2.19885 A43 0.98909 0.00002 0.00000 0.00060 0.00060 0.98969 A44 2.10178 -0.00005 0.00000 -0.00122 -0.00122 2.10057 A45 2.22826 0.00001 0.00000 -0.00086 -0.00086 2.22741 A46 1.90394 -0.00022 0.00000 -0.00100 -0.00100 1.90294 A47 2.35361 0.00001 0.00000 0.00005 0.00005 2.35366 A48 2.02562 0.00021 0.00000 0.00095 0.00095 2.02658 A49 1.90372 -0.00015 0.00000 -0.00069 -0.00069 1.90303 A50 2.35351 -0.00002 0.00000 -0.00002 -0.00002 2.35349 A51 2.02595 0.00017 0.00000 0.00072 0.00072 2.02667 A52 1.32583 0.00003 0.00000 0.00121 0.00120 1.32704 A53 1.88272 0.00029 0.00000 0.00129 0.00129 1.88401 D1 -0.00002 0.00000 0.00000 0.00019 0.00019 0.00017 D2 2.97279 0.00003 0.00000 0.00054 0.00054 2.97333 D3 -2.97292 -0.00002 0.00000 0.00014 0.00014 -2.97278 D4 -0.00012 0.00001 0.00000 0.00049 0.00049 0.00037 D5 0.59994 -0.00002 0.00000 -0.00002 -0.00002 0.59992 D6 -1.19686 -0.00002 0.00000 -0.00001 0.00000 -1.19686 D7 -2.94931 -0.00002 0.00000 0.00014 0.00014 -2.94917 D8 -2.71102 0.00001 0.00000 0.00006 0.00006 -2.71096 D9 1.77536 0.00000 0.00000 0.00007 0.00008 1.77544 D10 0.02291 0.00000 0.00000 0.00022 0.00022 0.02314 D11 -0.59892 0.00003 0.00000 0.00011 0.00011 -0.59881 D12 1.19604 0.00003 0.00000 0.00005 0.00005 1.19609 D13 2.94819 0.00004 0.00000 0.00165 0.00165 2.94984 D14 2.71213 0.00001 0.00000 -0.00026 -0.00026 2.71187 D15 -1.77609 0.00000 0.00000 -0.00032 -0.00032 -1.77641 D16 -0.02394 0.00001 0.00000 0.00128 0.00127 -0.02266 D17 0.57182 -0.00001 0.00000 -0.00039 -0.00039 0.57143 D18 2.73542 0.00001 0.00000 -0.00082 -0.00082 2.73460 D19 -1.53513 0.00002 0.00000 -0.00045 -0.00045 -1.53559 D20 -1.15270 -0.00003 0.00000 -0.00160 -0.00160 -1.15430 D21 1.01090 -0.00001 0.00000 -0.00203 -0.00203 1.00887 D22 3.02353 0.00000 0.00000 -0.00166 -0.00166 3.02187 D23 -2.95720 -0.00002 0.00000 -0.00195 -0.00195 -2.95915 D24 -0.79360 0.00001 0.00000 -0.00237 -0.00237 -0.79598 D25 1.21903 0.00002 0.00000 -0.00201 -0.00201 1.21702 D26 -1.03719 0.00004 0.00000 0.00354 0.00354 -1.03365 D27 -2.97988 0.00000 0.00000 0.00250 0.00250 -2.97738 D28 1.19447 0.00005 0.00000 0.00352 0.00352 1.19799 D29 1.07100 -0.00003 0.00000 0.00346 0.00346 1.07447 D30 -0.87169 -0.00007 0.00000 0.00242 0.00242 -0.86926 D31 -2.98053 -0.00001 0.00000 0.00345 0.00345 -2.97708 D32 3.13018 0.00001 0.00000 0.00352 0.00352 3.13370 D33 1.18749 -0.00003 0.00000 0.00248 0.00248 1.18997 D34 -0.92135 0.00002 0.00000 0.00350 0.00350 -0.91785 D35 0.00228 -0.00002 0.00000 0.00048 0.00048 0.00276 D36 -2.08602 -0.00001 0.00000 0.00072 0.00072 -2.08530 D37 2.16782 0.00000 0.00000 0.00060 0.00060 2.16842 D38 -2.16325 -0.00001 0.00000 0.00082 0.00082 -2.16243 D39 2.03163 -0.00001 0.00000 0.00106 0.00106 2.03270 D40 0.00228 0.00001 0.00000 0.00094 0.00094 0.00323 D41 2.09086 -0.00001 0.00000 0.00102 0.00102 2.09188 D42 0.00256 -0.00001 0.00000 0.00126 0.00126 0.00382 D43 -2.02679 0.00001 0.00000 0.00113 0.00113 -2.02565 D44 -0.70382 0.00001 0.00000 0.00067 0.00067 -0.70316 D45 1.49446 0.00001 0.00000 0.00043 0.00043 1.49489 D46 -2.72801 -0.00002 0.00000 0.00002 0.00002 -2.72799 D47 -0.57533 0.00000 0.00000 -0.00044 -0.00044 -0.57577 D48 1.15100 0.00004 0.00000 -0.00130 -0.00130 1.14970 D49 2.95572 0.00002 0.00000 -0.00071 -0.00071 2.95501 D50 1.53137 -0.00002 0.00000 -0.00082 -0.00082 1.53055 D51 -3.02549 0.00001 0.00000 -0.00167 -0.00168 -3.02716 D52 -1.22077 0.00000 0.00000 -0.00109 -0.00109 -1.22185 D53 -2.73878 -0.00001 0.00000 -0.00053 -0.00053 -2.73931 D54 -1.01245 0.00002 0.00000 -0.00139 -0.00139 -1.01384 D55 0.79227 0.00000 0.00000 -0.00080 -0.00080 0.79147 D56 1.03519 0.00004 0.00000 0.00351 0.00351 1.03870 D57 2.97816 0.00006 0.00000 0.00330 0.00330 2.98146 D58 -1.19610 -0.00001 0.00000 0.00302 0.00302 -1.19308 D59 -1.07257 0.00004 0.00000 0.00377 0.00377 -1.06880 D60 0.87040 0.00006 0.00000 0.00356 0.00356 0.87396 D61 2.97932 -0.00001 0.00000 0.00328 0.00328 2.98260 D62 -3.13196 0.00003 0.00000 0.00373 0.00373 -3.12823 D63 -1.18899 0.00004 0.00000 0.00352 0.00352 -1.18547 D64 0.91993 -0.00002 0.00000 0.00324 0.00324 0.92317 D65 0.00114 -0.00002 0.00000 -0.00390 -0.00390 -0.00276 D66 1.85399 -0.00002 0.00000 -0.00136 -0.00136 1.85263 D67 -1.79113 0.00001 0.00000 -0.00363 -0.00363 -1.79475 D68 -1.85215 0.00000 0.00000 -0.00266 -0.00266 -1.85481 D69 0.00070 -0.00001 0.00000 -0.00012 -0.00012 0.00058 D70 -1.00646 -0.00001 0.00000 -0.00117 -0.00117 -1.00763 D71 2.63877 0.00002 0.00000 -0.00239 -0.00239 2.63638 D72 1.79355 0.00000 0.00000 -0.00372 -0.00372 1.78983 D73 -2.63679 -0.00001 0.00000 -0.00118 -0.00118 -2.63797 D74 2.63923 -0.00001 0.00000 -0.00223 -0.00223 2.63700 D75 0.00129 0.00002 0.00000 -0.00345 -0.00345 -0.00217 D76 -1.93963 0.00002 0.00000 -0.00058 -0.00058 -1.94020 D77 1.20424 0.00003 0.00000 -0.00091 -0.00091 1.20334 D78 0.00966 -0.00001 0.00000 -0.00093 -0.00093 0.00873 D79 -3.12966 0.00000 0.00000 -0.00126 -0.00126 -3.13091 D80 2.68065 0.00002 0.00000 0.00027 0.00027 2.68092 D81 -0.45867 0.00003 0.00000 -0.00006 -0.00006 -0.45873 D82 1.93828 -0.00001 0.00000 0.00173 0.00173 1.94001 D83 -1.20714 0.00002 0.00000 0.00251 0.00251 -1.20463 D84 -0.01084 0.00003 0.00000 0.00113 0.00113 -0.00971 D85 3.12692 0.00005 0.00000 0.00191 0.00191 3.12883 D86 1.54958 -0.00007 0.00000 0.00318 0.00318 1.55276 D87 -1.59584 -0.00004 0.00000 0.00396 0.00396 -1.59189 D88 -2.68253 -0.00002 0.00000 0.00284 0.00284 -2.67969 D89 0.45523 0.00000 0.00000 0.00361 0.00361 0.45885 D90 -1.24749 0.00003 0.00000 0.00125 0.00125 -1.24624 D91 -3.07336 -0.00007 0.00000 0.00205 0.00205 -3.07131 D92 1.37811 -0.00001 0.00000 0.00291 0.00291 1.38102 D93 0.01687 -0.00003 0.00000 -0.00170 -0.00170 0.01517 D94 -3.12170 -0.00005 0.00000 -0.00231 -0.00231 -3.12401 D95 -0.01643 0.00003 0.00000 0.00162 0.00162 -0.01481 D96 3.12336 0.00002 0.00000 0.00188 0.00188 3.12524 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.009006 0.001800 NO RMS Displacement 0.002016 0.001200 NO Predicted change in Energy=-1.969177D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126893 -1.486275 1.317955 2 6 0 0.170069 -0.089985 1.310864 3 6 0 1.411766 0.528434 1.169415 4 6 0 2.622557 -0.100729 1.767368 5 6 0 2.574526 -1.621804 1.777051 6 6 0 1.328077 -2.181325 1.183378 7 6 0 1.581901 -1.548939 -0.877543 8 6 0 1.628406 -0.139326 -0.884609 9 6 0 3.044812 0.247692 -1.126380 10 6 0 2.969515 -2.031047 -1.114101 11 1 0 -0.836688 -2.013378 1.267453 12 1 0 -0.759250 0.495053 1.255060 13 1 0 1.477780 1.611979 0.977994 14 1 0 3.547277 0.251715 1.234314 15 1 0 2.707015 0.273108 2.826272 16 1 0 1.328025 -3.268567 1.002334 17 1 0 2.631618 -1.986340 2.840972 18 1 0 3.476576 -2.038645 1.251892 19 1 0 0.815487 0.528359 -1.179854 20 1 0 0.726000 -2.164462 -1.164550 21 8 0 3.825962 -0.919449 -1.247454 22 8 0 3.494164 -3.128555 -1.213468 23 8 0 3.640646 1.306994 -1.238726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396975 0.000000 3 C 2.394162 1.394367 0.000000 4 C 2.889644 2.494635 1.489768 0.000000 5 C 2.494002 2.888808 2.518880 1.521864 0.000000 6 C 1.394291 2.393938 2.711087 2.519048 1.489681 7 C 2.634613 2.985120 2.921380 3.189957 2.835045 8 C 2.986654 2.636149 2.170680 2.832456 3.190191 9 C 4.182783 3.783958 2.831313 2.945076 3.485125 10 C 3.780499 4.181515 3.767223 3.485594 2.946566 11 H 1.099489 2.171379 3.394991 3.984283 3.471225 12 H 2.171374 1.099553 2.172961 3.471891 3.983418 13 H 3.397006 2.172002 1.102303 2.206127 3.506950 14 H 3.837529 3.395313 2.154343 1.124042 2.179651 15 H 3.468065 2.977312 2.118498 1.126128 2.170049 16 H 2.172303 3.396974 3.801597 3.506606 2.205851 17 H 2.973767 3.463613 3.256721 2.169847 1.126088 18 H 3.395564 3.838456 3.295473 2.179584 1.123941 19 H 3.282067 2.646241 2.423760 3.513882 4.057179 20 H 2.642290 3.277223 3.628961 4.056114 3.516325 21 O 4.537149 4.538563 3.710251 3.347781 3.347689 22 O 4.521471 5.162825 4.836122 4.337373 3.472640 23 O 5.165794 4.527346 3.372418 3.472001 4.336978 6 7 8 9 10 6 C 0.000000 7 C 2.170653 0.000000 8 C 2.921734 1.410398 0.000000 9 C 3.765938 2.330217 1.488101 0.000000 10 C 2.827598 1.487904 2.330204 2.280015 0.000000 11 H 2.172897 3.265928 3.770959 5.090081 4.489910 12 H 3.394860 3.769202 3.268259 4.494812 5.088987 13 H 3.801809 3.666778 2.561064 2.957239 4.458001 14 H 3.293498 3.400735 2.885276 2.413580 3.325637 15 H 3.259573 4.278315 3.886404 3.967142 4.572152 16 H 1.102212 2.560373 3.666460 4.454532 2.950464 17 H 2.117748 3.888519 4.277599 4.571817 3.969732 18 H 2.154322 2.892075 3.404084 3.327152 2.419729 19 H 3.631804 2.234714 1.092616 2.247560 3.345851 20 H 2.423953 1.092616 2.234699 3.346167 2.248045 21 O 3.706846 2.359851 2.359979 1.409635 1.409586 22 O 3.366608 2.502954 3.539024 3.407131 1.220514 23 O 4.835591 3.539101 2.503268 1.220557 3.407119 11 12 13 14 15 11 H 0.000000 12 H 2.509657 0.000000 13 H 4.310889 2.515669 0.000000 14 H 4.934662 4.313446 2.489746 0.000000 15 H 4.496194 3.812211 2.592244 1.800230 0.000000 16 H 2.516301 4.311081 4.882904 4.167886 4.215664 17 H 3.808653 4.491148 4.213067 2.903217 2.260753 18 H 4.313366 4.935774 4.171003 2.291519 2.900879 19 H 3.896078 2.899950 2.503832 3.656148 4.437575 20 H 2.894729 3.890180 4.406492 4.421772 5.078664 21 O 5.409412 5.411798 4.107883 2.758345 4.389701 22 O 5.114182 6.108657 5.598301 4.173809 5.339514 23 O 6.111654 5.122236 3.112050 2.690402 4.297068 16 17 18 19 20 16 H 0.000000 17 H 2.593078 0.000000 18 H 2.488224 1.800518 0.000000 19 H 4.409227 5.078296 4.425415 0.000000 20 H 2.505367 4.439292 3.663426 2.694351 0.000000 21 O 4.101169 4.390893 2.760689 3.341209 3.341660 22 O 3.101860 4.299666 2.695591 4.533151 2.931654 23 O 5.595205 5.339300 4.174135 2.931085 4.533395 21 22 23 21 O 0.000000 22 O 2.234143 0.000000 23 O 2.234159 4.438039 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.306279 0.699402 -0.663051 2 6 0 2.307116 -0.697572 -0.664771 3 6 0 1.371803 -1.356326 0.132406 4 6 0 0.965808 -0.763709 1.437543 5 6 0 0.967005 0.758153 1.440028 6 6 0 1.370254 1.354759 0.135958 7 6 0 -0.291907 0.704901 -1.099614 8 6 0 -0.292985 -0.705497 -1.099160 9 6 0 -1.426719 -1.139069 -0.238284 10 6 0 -1.424269 1.140945 -0.238521 11 1 0 2.913867 1.257032 -1.390210 12 1 0 2.915712 -1.252622 -1.393159 13 1 0 1.214495 -2.442318 0.027783 14 1 0 -0.045817 -1.148247 1.741210 15 1 0 1.690891 -1.135121 2.215021 16 1 0 1.210448 2.440579 0.034342 17 1 0 1.695667 1.125627 2.215973 18 1 0 -0.042933 1.143259 1.748184 19 1 0 0.063395 -1.348018 -1.907843 20 1 0 0.067215 1.346330 -1.907951 21 8 0 -2.078113 0.001722 0.272941 22 8 0 -1.882922 2.220506 0.098883 23 8 0 -1.888623 -2.217530 0.098357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199956 0.8806908 0.6752469 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5410243131 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000708 -0.000121 0.000091 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.504184537742E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9989 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 -0.000042167 0.000231571 -0.000042181 2 6 0.000020127 -0.000147691 -0.000015716 3 6 -0.000029285 0.000009780 0.000002628 4 6 0.000004609 0.000140699 -0.000027987 5 6 0.000043857 -0.000077794 -0.000021519 6 6 -0.000038745 -0.000015383 0.000008756 7 6 -0.000175441 0.000321787 0.000045810 8 6 -0.000205806 -0.000250243 -0.000089774 9 6 0.000014091 -0.000071394 0.000025340 10 6 0.000045655 0.000086947 0.000071562 11 1 -0.000000859 0.000018448 0.000004301 12 1 0.000041169 -0.000036576 0.000006808 13 1 0.000024320 -0.000044180 -0.000024358 14 1 0.000015328 0.000018876 0.000025173 15 1 -0.000039788 0.000018902 0.000016088 16 1 -0.000020916 -0.000026549 -0.000019277 17 1 0.000025743 -0.000050544 0.000055963 18 1 0.000035319 -0.000026019 -0.000049276 19 1 -0.000042400 -0.000041512 0.000077910 20 1 0.000012266 0.000036036 0.000016627 21 8 0.000262040 0.000017769 -0.000009562 22 8 0.000062931 -0.000015100 -0.000051005 23 8 -0.000012050 -0.000097832 -0.000006313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321787 RMS 0.000085192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330048 RMS 0.000047788 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 32 33 34 38 39 40 42 43 44 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06941 -0.00091 0.00287 0.00768 0.00826 Eigenvalues --- 0.01236 0.01580 0.01806 0.01927 0.02277 Eigenvalues --- 0.02544 0.02887 0.03175 0.03438 0.03838 Eigenvalues --- 0.03944 0.04273 0.04797 0.04940 0.05624 Eigenvalues --- 0.05829 0.06279 0.06918 0.07132 0.07263 Eigenvalues --- 0.08092 0.08383 0.08968 0.09013 0.10288 Eigenvalues --- 0.10740 0.11197 0.11548 0.13924 0.15727 Eigenvalues --- 0.16038 0.18686 0.22423 0.24956 0.25435 Eigenvalues --- 0.27525 0.29891 0.30749 0.31382 0.31413 Eigenvalues --- 0.31750 0.32461 0.32751 0.32895 0.33323 Eigenvalues --- 0.33567 0.33932 0.34110 0.34327 0.34812 Eigenvalues --- 0.37400 0.41337 0.43486 0.49832 0.55734 Eigenvalues --- 0.61799 0.97233 1.024131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D89 D8 1 0.49612 0.49492 0.15566 -0.15033 -0.15024 D73 R17 D5 D74 D14 1 -0.14453 -0.13749 -0.13727 -0.13338 0.13097 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03490 0.10804 0.00001 -0.06941 2 R2 0.05648 -0.11135 -0.00001 -0.00091 3 R3 -0.00285 0.00329 0.00006 0.00287 4 R4 0.05492 -0.10675 -0.00002 0.00768 5 R5 -0.00287 0.00133 0.00000 0.00826 6 R6 0.03263 -0.02799 0.00001 0.01236 7 R7 -0.35292 0.49612 -0.00001 0.01580 8 R8 0.00734 -0.00309 -0.00002 0.01806 9 R9 0.00529 -0.00160 -0.00001 0.01927 10 R10 0.01311 -0.00309 0.00000 0.02277 11 R11 -0.00264 0.00158 0.00002 0.02544 12 R12 0.02812 -0.02491 0.00000 0.02887 13 R13 -0.00305 0.00537 0.00001 0.03175 14 R14 -0.00136 -0.00798 -0.00001 0.03438 15 R15 -0.33797 0.49492 -0.00001 0.03838 16 R16 0.00738 -0.00409 -0.00001 0.03944 17 R17 0.07271 -0.13749 0.00000 0.04273 18 R18 0.00474 -0.00447 -0.00003 0.04797 19 R19 0.01444 -0.00723 -0.00002 0.04940 20 R20 0.00292 -0.01973 0.00000 0.05624 21 R21 0.18087 0.12009 -0.00003 0.05829 22 R22 0.01443 -0.01234 -0.00001 0.06279 23 R23 -0.00212 -0.01525 0.00003 0.06918 24 R24 0.00109 -0.01462 0.00002 0.07132 25 R25 -0.00097 -0.02254 -0.00002 0.07263 26 R26 0.00107 -0.01387 0.00004 0.08092 27 A1 -0.01788 0.01046 -0.00002 0.08383 28 A2 0.02800 -0.03130 -0.00003 0.08968 29 A3 -0.00600 0.01935 0.00002 0.09013 30 A4 -0.01940 0.01607 -0.00004 0.10288 31 A5 0.02858 -0.03518 -0.00006 0.10740 32 A6 -0.00500 0.01759 -0.00002 0.11197 33 A7 -0.04151 0.03457 0.00004 0.11548 34 A8 0.02959 -0.01838 0.00003 0.13924 35 A9 -0.01826 0.01313 0.00000 0.15727 36 A10 0.09752 -0.06981 0.00004 0.16038 37 A11 -0.00581 0.00308 0.00005 0.18686 38 A12 0.03978 -0.04111 0.00013 0.22423 39 A13 -0.02702 0.01818 -0.00002 0.24956 40 A14 0.00994 0.02296 -0.00012 0.25435 41 A15 0.00559 -0.03017 0.00000 0.27525 42 A16 0.00721 0.00939 -0.00003 0.29891 43 A17 0.00790 -0.01639 0.00008 0.30749 44 A18 -0.00212 -0.00720 0.00002 0.31382 45 A19 -0.01112 0.01654 0.00006 0.31413 46 A20 0.00367 -0.02421 0.00012 0.31750 47 A21 0.00168 0.01181 -0.00015 0.32461 48 A22 0.00385 -0.01879 -0.00003 0.32751 49 A23 -0.00236 0.00175 0.00010 0.32895 50 A24 0.00551 0.01140 0.00006 0.33323 51 A25 -0.04206 0.04028 0.00001 0.33567 52 A26 0.04668 -0.04371 -0.00030 0.33932 53 A27 -0.01796 0.00959 -0.00005 0.34110 54 A28 0.08403 -0.07930 0.00017 0.34327 55 A29 -0.00331 0.01481 0.00013 0.34812 56 A30 0.02963 -0.04152 0.00023 0.37400 57 A31 -0.01529 0.02091 0.00000 0.41337 58 A32 0.03266 -0.05475 -0.00021 0.43486 59 A33 0.14961 -0.10075 -0.00001 0.49832 60 A34 -0.01473 0.01545 -0.00007 0.55734 61 A35 -0.04935 0.04497 -0.00015 0.61799 62 A36 -0.02588 0.00945 -0.00010 0.97233 63 A37 0.03197 -0.04456 -0.00005 1.02413 64 A38 0.00735 -0.02881 0.000001000.00000 65 A39 0.12991 -0.07482 0.000001000.00000 66 A40 -0.00861 0.01729 0.000001000.00000 67 A41 0.01035 -0.00757 0.000001000.00000 68 A42 -0.06318 0.04222 0.000001000.00000 69 A43 0.02088 -0.00861 0.000001000.00000 70 A44 -0.01972 0.01792 0.000001000.00000 71 A45 0.11979 -0.09887 0.000001000.00000 72 A46 0.00571 -0.00576 0.000001000.00000 73 A47 0.00266 0.00294 0.000001000.00000 74 A48 -0.00838 0.00275 0.000001000.00000 75 A49 0.00837 -0.00943 0.000001000.00000 76 A50 0.00132 0.00258 0.000001000.00000 77 A51 -0.00969 0.00685 0.000001000.00000 78 A52 -0.11521 0.07005 0.000001000.00000 79 A53 0.00937 -0.01657 0.000001000.00000 80 D1 -0.01215 0.01725 0.000001000.00000 81 D2 0.01505 0.00900 0.000001000.00000 82 D3 -0.03880 0.02508 0.000001000.00000 83 D4 -0.01160 0.01683 0.000001000.00000 84 D5 0.14600 -0.13727 0.000001000.00000 85 D6 0.02785 -0.02609 0.000001000.00000 86 D7 -0.03241 0.04759 0.000001000.00000 87 D8 0.17617 -0.15024 0.000001000.00000 88 D9 0.05802 -0.03905 0.000001000.00000 89 D10 -0.00224 0.03462 0.000001000.00000 90 D11 -0.15084 0.11738 0.000001000.00000 91 D12 -0.02701 0.03127 0.000001000.00000 92 D13 0.03464 -0.02594 0.000001000.00000 93 D14 -0.18151 0.13097 0.000001000.00000 94 D15 -0.05768 0.04486 0.000001000.00000 95 D16 0.00396 -0.01235 0.000001000.00000 96 D17 0.16838 -0.12457 0.000001000.00000 97 D18 0.16564 -0.08107 0.000001000.00000 98 D19 0.17140 -0.09443 0.000001000.00000 99 D20 0.08539 -0.06974 0.000001000.00000 100 D21 0.08265 -0.02624 0.000001000.00000 101 D22 0.08841 -0.03960 0.000001000.00000 102 D23 -0.01118 0.01423 0.000001000.00000 103 D24 -0.01393 0.05773 0.000001000.00000 104 D25 -0.00817 0.04437 0.000001000.00000 105 D26 -0.01016 0.00762 0.000001000.00000 106 D27 -0.01353 0.01404 0.000001000.00000 107 D28 -0.01951 0.01311 0.000001000.00000 108 D29 -0.03058 0.02786 0.000001000.00000 109 D30 -0.03395 0.03429 0.000001000.00000 110 D31 -0.03993 0.03335 0.000001000.00000 111 D32 -0.00252 0.00331 0.000001000.00000 112 D33 -0.00589 0.00973 0.000001000.00000 113 D34 -0.01187 0.00880 0.000001000.00000 114 D35 -0.03570 0.00862 0.000001000.00000 115 D36 -0.03596 0.03866 0.000001000.00000 116 D37 -0.04568 0.03220 0.000001000.00000 117 D38 -0.03451 -0.04215 0.000001000.00000 118 D39 -0.03476 -0.01211 0.000001000.00000 119 D40 -0.04448 -0.01857 0.000001000.00000 120 D41 -0.04060 -0.02933 0.000001000.00000 121 D42 -0.04085 0.00070 0.000001000.00000 122 D43 -0.05057 -0.00575 0.000001000.00000 123 D44 0.04680 -0.06522 0.000001000.00000 124 D45 0.02442 -0.01864 0.000001000.00000 125 D46 0.03637 -0.03724 0.000001000.00000 126 D47 -0.11444 0.11562 0.000001000.00000 127 D48 -0.01970 0.02677 0.000001000.00000 128 D49 0.05873 -0.05939 0.000001000.00000 129 D50 -0.11407 0.08251 0.000001000.00000 130 D51 -0.01932 -0.00634 0.000001000.00000 131 D52 0.05911 -0.09249 0.000001000.00000 132 D53 -0.10663 0.08651 0.000001000.00000 133 D54 -0.01188 -0.00235 0.000001000.00000 134 D55 0.06655 -0.08850 0.000001000.00000 135 D56 -0.00415 0.00930 0.000001000.00000 136 D57 -0.01170 0.01043 0.000001000.00000 137 D58 -0.00633 -0.00435 0.000001000.00000 138 D59 0.01501 -0.00947 0.000001000.00000 139 D60 0.00746 -0.00834 0.000001000.00000 140 D61 0.01283 -0.02312 0.000001000.00000 141 D62 -0.00983 0.00539 0.000001000.00000 142 D63 -0.01738 0.00653 0.000001000.00000 143 D64 -0.01201 -0.00826 0.000001000.00000 144 D65 0.00655 -0.00613 0.000001000.00000 145 D66 0.02434 -0.04964 0.000001000.00000 146 D67 -0.16134 0.10903 0.000001000.00000 147 D68 -0.01783 0.04050 0.000001000.00000 148 D69 -0.00003 -0.00300 0.000001000.00000 149 D70 -0.02466 0.00814 0.000001000.00000 150 D71 -0.18571 0.15566 0.000001000.00000 151 D72 0.16877 -0.10102 0.000001000.00000 152 D73 0.18657 -0.14453 0.000001000.00000 153 D74 0.16194 -0.13338 0.000001000.00000 154 D75 0.00089 0.01414 0.000001000.00000 155 D76 0.00432 -0.03728 0.000001000.00000 156 D77 0.00827 -0.04019 0.000001000.00000 157 D78 -0.00385 -0.03151 0.000001000.00000 158 D79 0.00010 -0.03442 0.000001000.00000 159 D80 -0.18633 0.11269 0.000001000.00000 160 D81 -0.18237 0.10979 0.000001000.00000 161 D82 0.03902 -0.01810 0.000001000.00000 162 D83 0.03345 -0.04864 0.000001000.00000 163 D84 0.00391 0.03660 0.000001000.00000 164 D85 -0.00167 0.00605 0.000001000.00000 165 D86 0.02886 0.01316 0.000001000.00000 166 D87 0.02329 -0.01738 0.000001000.00000 167 D88 0.19239 -0.11979 0.000001000.00000 168 D89 0.18682 -0.15033 0.000001000.00000 169 D90 -0.00392 0.02768 0.000001000.00000 170 D91 0.01318 0.00208 0.000001000.00000 171 D92 0.08362 -0.06365 0.000001000.00000 172 D93 -0.00618 -0.05655 0.000001000.00000 173 D94 -0.00180 -0.03244 0.000001000.00000 174 D95 0.00614 0.05470 0.000001000.00000 175 D96 0.00303 0.05699 0.000001000.00000 RFO step: Lambda0=5.270640313D-10 Lambda=-9.09696418D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07674816 RMS(Int)= 0.00237586 Iteration 2 RMS(Cart)= 0.00306465 RMS(Int)= 0.00107604 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00107604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63990 -0.00019 0.00000 0.00710 0.00770 2.64760 R2 2.63483 0.00005 0.00000 0.00097 0.00120 2.63603 R3 2.07773 -0.00001 0.00000 0.00012 0.00012 2.07786 R4 2.63497 -0.00004 0.00000 0.00053 0.00087 2.63584 R5 2.07785 -0.00005 0.00000 0.00273 0.00273 2.08058 R6 2.81525 -0.00003 0.00000 -0.00238 -0.00132 2.81393 R7 4.10199 -0.00004 0.00000 0.04286 0.04175 4.14374 R8 2.08305 -0.00004 0.00000 0.00137 0.00137 2.08442 R9 2.87591 0.00011 0.00000 -0.00907 -0.00897 2.86694 R10 2.12413 -0.00001 0.00000 -0.00027 0.00192 2.12605 R11 2.12807 0.00002 0.00000 -0.00185 -0.00185 2.12623 R12 2.81509 0.00005 0.00000 -0.00563 -0.00483 2.81026 R13 2.12800 0.00007 0.00000 -0.00447 -0.00447 2.12353 R14 2.12394 0.00006 0.00000 -0.00434 -0.00434 2.11960 R15 4.10194 -0.00004 0.00000 -0.03248 -0.03281 4.06913 R16 2.08288 0.00003 0.00000 -0.00127 -0.00127 2.08161 R17 2.66527 -0.00033 0.00000 0.01208 0.01136 2.67663 R18 2.81173 0.00021 0.00000 -0.00593 -0.00611 2.80562 R19 2.06474 -0.00003 0.00000 0.00269 0.00269 2.06744 R20 2.81210 0.00011 0.00000 -0.01082 -0.01071 2.80139 R21 5.45238 0.00002 0.00000 0.06766 0.06662 5.51900 R22 2.06474 -0.00001 0.00000 -0.00083 -0.00083 2.06391 R23 2.66382 0.00000 0.00000 0.00257 0.00277 2.66659 R24 2.30652 -0.00009 0.00000 0.00162 0.00162 2.30814 R25 2.66373 0.00002 0.00000 -0.00069 -0.00065 2.66308 R26 2.30644 0.00004 0.00000 -0.00103 -0.00103 2.30540 A1 2.06138 0.00000 0.00000 0.00003 -0.00042 2.06095 A2 2.10137 -0.00002 0.00000 0.00241 0.00250 2.10387 A3 2.10784 0.00002 0.00000 -0.00091 -0.00069 2.10715 A4 2.06160 0.00004 0.00000 -0.00313 -0.00349 2.05811 A5 2.10127 -0.00003 0.00000 0.00278 0.00284 2.10411 A6 2.10774 -0.00001 0.00000 0.00000 0.00018 2.10792 A7 2.08947 0.00002 0.00000 0.00178 0.00219 2.09166 A8 1.61925 -0.00003 0.00000 -0.03233 -0.03288 1.58637 A9 2.10239 0.00000 0.00000 0.00975 0.00950 2.11189 A10 1.74038 0.00001 0.00000 0.01443 0.01311 1.75349 A11 2.02213 -0.00002 0.00000 -0.00108 -0.00144 2.02069 A12 1.70328 0.00001 0.00000 -0.00754 -0.00607 1.69720 A13 1.98123 -0.00002 0.00000 0.00557 0.00468 1.98591 A14 1.92395 0.00001 0.00000 0.00511 0.00547 1.92941 A15 1.87357 -0.00001 0.00000 -0.00125 -0.00137 1.87221 A16 1.92023 -0.00001 0.00000 -0.00331 -0.00329 1.91694 A17 1.90517 0.00002 0.00000 -0.00804 -0.00719 1.89798 A18 1.85473 0.00000 0.00000 0.00155 0.00134 1.85607 A19 1.98152 -0.00007 0.00000 -0.00066 -0.00131 1.98021 A20 1.90494 0.00004 0.00000 -0.00211 -0.00137 1.90357 A21 1.92025 0.00002 0.00000 -0.00370 -0.00403 1.91621 A22 1.87272 0.00001 0.00000 0.00295 0.00319 1.87591 A23 1.92413 0.00001 0.00000 0.00585 0.00601 1.93014 A24 1.85532 -0.00001 0.00000 -0.00238 -0.00250 1.85282 A25 2.08879 0.00002 0.00000 -0.00832 -0.00800 2.08079 A26 1.61796 -0.00004 0.00000 0.03359 0.03307 1.65103 A27 2.10312 0.00001 0.00000 -0.00491 -0.00502 2.09810 A28 1.74275 0.00000 0.00000 -0.00451 -0.00606 1.73669 A29 2.02194 -0.00002 0.00000 0.00263 0.00225 2.02419 A30 1.70261 0.00002 0.00000 -0.00324 -0.00158 1.70103 A31 1.87526 0.00004 0.00000 0.00024 -0.00337 1.87189 A32 1.73717 -0.00001 0.00000 0.04407 0.04421 1.78138 A33 1.56447 -0.00002 0.00000 -0.00219 0.00063 1.56510 A34 1.86742 -0.00001 0.00000 -0.00590 -0.00525 1.86217 A35 2.19882 -0.00003 0.00000 0.00052 0.00010 2.19892 A36 2.10163 0.00004 0.00000 -0.01454 -0.01532 2.08631 A37 1.87489 0.00002 0.00000 -0.00367 -0.00752 1.86736 A38 1.74033 -0.00002 0.00000 -0.06508 -0.06466 1.67567 A39 1.56425 -0.00001 0.00000 0.01013 0.01304 1.57729 A40 1.86725 -0.00001 0.00000 0.00994 0.00947 1.87672 A41 1.72511 0.00003 0.00000 -0.09324 -0.09383 1.63128 A42 2.19885 -0.00002 0.00000 0.00259 0.00273 2.20158 A43 0.98969 -0.00003 0.00000 -0.00810 -0.00291 0.98678 A44 2.10057 0.00004 0.00000 0.01455 0.01347 2.11404 A45 2.22741 -0.00001 0.00000 0.06655 0.06422 2.29163 A46 1.90294 0.00013 0.00000 -0.01177 -0.01182 1.89112 A47 2.35366 -0.00002 0.00000 0.00527 0.00527 2.35893 A48 2.02658 -0.00011 0.00000 0.00647 0.00649 2.03306 A49 1.90303 0.00008 0.00000 -0.00313 -0.00358 1.89944 A50 2.35349 0.00002 0.00000 -0.00214 -0.00192 2.35157 A51 2.02667 -0.00011 0.00000 0.00526 0.00549 2.03216 A52 1.32704 -0.00002 0.00000 0.00161 0.00044 1.32748 A53 1.88401 -0.00019 0.00000 0.01056 0.01050 1.89451 D1 0.00017 0.00001 0.00000 0.01455 0.01462 0.01479 D2 2.97333 -0.00001 0.00000 0.01216 0.01151 2.98484 D3 -2.97278 0.00001 0.00000 0.00447 0.00519 -2.96759 D4 0.00037 0.00000 0.00000 0.00208 0.00209 0.00246 D5 0.59992 0.00001 0.00000 0.00811 0.00806 0.60798 D6 -1.19686 0.00003 0.00000 -0.00515 -0.00297 -1.19983 D7 -2.94917 0.00003 0.00000 -0.02100 -0.02035 -2.96952 D8 -2.71096 -0.00001 0.00000 0.01856 0.01782 -2.69314 D9 1.77544 0.00001 0.00000 0.00530 0.00680 1.78224 D10 0.02314 0.00001 0.00000 -0.01055 -0.01059 0.01255 D11 -0.59881 -0.00002 0.00000 0.00160 0.00149 -0.59732 D12 1.19609 -0.00002 0.00000 -0.00055 -0.00242 1.19367 D13 2.94984 -0.00003 0.00000 -0.02746 -0.02827 2.92157 D14 2.71187 0.00000 0.00000 0.00372 0.00434 2.71621 D15 -1.77641 0.00000 0.00000 0.00157 0.00043 -1.77599 D16 -0.02266 -0.00001 0.00000 -0.02533 -0.02542 -0.04809 D17 0.57143 0.00000 0.00000 -0.03839 -0.03849 0.53294 D18 2.73460 -0.00001 0.00000 -0.03469 -0.03510 2.69950 D19 -1.53559 -0.00001 0.00000 -0.03089 -0.03141 -1.56700 D20 -1.15430 0.00003 0.00000 -0.00940 -0.00813 -1.16243 D21 1.00887 0.00001 0.00000 -0.00570 -0.00474 1.00414 D22 3.02187 0.00002 0.00000 -0.00190 -0.00105 3.02082 D23 -2.95915 0.00002 0.00000 -0.00820 -0.00779 -2.96694 D24 -0.79598 0.00000 0.00000 -0.00451 -0.00440 -0.80038 D25 1.21702 0.00001 0.00000 -0.00070 -0.00072 1.21630 D26 -1.03365 0.00000 0.00000 -0.12416 -0.12387 -1.15752 D27 -2.97738 0.00001 0.00000 -0.10760 -0.10725 -3.08463 D28 1.19799 -0.00003 0.00000 -0.11826 -0.11763 1.08036 D29 1.07447 0.00001 0.00000 -0.12743 -0.12718 0.94729 D30 -0.86926 0.00003 0.00000 -0.11086 -0.11056 -0.97983 D31 -2.97708 -0.00001 0.00000 -0.12153 -0.12094 -3.09802 D32 3.13370 0.00000 0.00000 -0.12706 -0.12715 3.00655 D33 1.18997 0.00001 0.00000 -0.11050 -0.11053 1.07943 D34 -0.91785 -0.00003 0.00000 -0.12116 -0.12091 -1.03876 D35 0.00276 -0.00001 0.00000 0.05825 0.05861 0.06137 D36 -2.08530 0.00000 0.00000 0.05641 0.05637 -2.02893 D37 2.16842 -0.00002 0.00000 0.06260 0.06243 2.23085 D38 -2.16243 0.00000 0.00000 0.05000 0.05052 -2.11191 D39 2.03270 0.00000 0.00000 0.04816 0.04828 2.08097 D40 0.00323 -0.00002 0.00000 0.05435 0.05434 0.05757 D41 2.09188 -0.00002 0.00000 0.05465 0.05486 2.14674 D42 0.00382 -0.00001 0.00000 0.05281 0.05262 0.05644 D43 -2.02565 -0.00003 0.00000 0.05900 0.05869 -1.96697 D44 -0.70316 0.00000 0.00000 0.00714 0.00628 -0.69687 D45 1.49489 -0.00002 0.00000 0.01558 0.01385 1.50874 D46 -2.72799 0.00001 0.00000 0.00518 0.00437 -2.72362 D47 -0.57577 0.00002 0.00000 -0.04703 -0.04726 -0.62303 D48 1.14970 -0.00002 0.00000 -0.01228 -0.01406 1.13564 D49 2.95501 -0.00001 0.00000 -0.01766 -0.01850 2.93651 D50 1.53055 0.00003 0.00000 -0.04805 -0.04759 1.48296 D51 -3.02716 -0.00001 0.00000 -0.01331 -0.01439 -3.04155 D52 -1.22185 0.00000 0.00000 -0.01869 -0.01883 -1.24068 D53 -2.73931 0.00003 0.00000 -0.04620 -0.04563 -2.78494 D54 -1.01384 -0.00001 0.00000 -0.01145 -0.01243 -1.02627 D55 0.79147 0.00000 0.00000 -0.01683 -0.01686 0.77460 D56 1.03870 -0.00004 0.00000 -0.12038 -0.12084 0.91787 D57 2.98146 -0.00004 0.00000 -0.10900 -0.10951 2.87195 D58 -1.19308 0.00000 0.00000 -0.12013 -0.12039 -1.31347 D59 -1.06880 -0.00005 0.00000 -0.11885 -0.11935 -1.18815 D60 0.87396 -0.00005 0.00000 -0.10747 -0.10802 0.76593 D61 2.98260 -0.00001 0.00000 -0.11861 -0.11891 2.86370 D62 -3.12823 -0.00003 0.00000 -0.11964 -0.11982 3.03513 D63 -1.18547 -0.00003 0.00000 -0.10826 -0.10850 -1.29397 D64 0.92317 0.00000 0.00000 -0.11940 -0.11938 0.80379 D65 -0.00276 0.00002 0.00000 0.13925 0.13909 0.13633 D66 1.85263 -0.00001 0.00000 0.06864 0.06741 1.92004 D67 -1.79475 0.00002 0.00000 0.12754 0.12659 -1.66816 D68 -1.85481 0.00002 0.00000 0.09202 0.09288 -1.76193 D69 0.00058 0.00000 0.00000 0.02141 0.02120 0.02178 D70 -1.00763 0.00002 0.00000 0.05449 0.05319 -0.95444 D71 2.63638 0.00002 0.00000 0.08031 0.08038 2.71676 D72 1.78983 0.00001 0.00000 0.13679 0.13722 1.92705 D73 -2.63797 -0.00001 0.00000 0.06618 0.06554 -2.57243 D74 2.63700 0.00001 0.00000 0.09925 0.09754 2.73454 D75 -0.00217 0.00001 0.00000 0.12508 0.12472 0.12255 D76 -1.94020 -0.00002 0.00000 -0.02363 -0.02040 -1.96060 D77 1.20334 -0.00001 0.00000 -0.01862 -0.01622 1.18711 D78 0.00873 0.00002 0.00000 -0.00772 -0.00796 0.00077 D79 -3.13091 0.00003 0.00000 -0.00272 -0.00379 -3.13470 D80 2.68092 0.00000 0.00000 -0.04446 -0.04381 2.63711 D81 -0.45873 0.00002 0.00000 -0.03946 -0.03963 -0.49836 D82 1.94001 0.00000 0.00000 -0.05521 -0.05801 1.88200 D83 -1.20463 0.00000 0.00000 -0.06581 -0.06845 -1.27308 D84 -0.00971 -0.00001 0.00000 -0.02842 -0.02750 -0.03721 D85 3.12883 -0.00001 0.00000 -0.03902 -0.03793 3.09090 D86 1.55276 0.00003 0.00000 -0.15275 -0.15232 1.40044 D87 -1.59189 0.00002 0.00000 -0.16335 -0.16275 -1.75464 D88 -2.67969 -0.00001 0.00000 -0.07927 -0.07944 -2.75914 D89 0.45885 -0.00002 0.00000 -0.08987 -0.08988 0.36897 D90 -1.24624 -0.00001 0.00000 -0.08731 -0.08563 -1.33187 D91 -3.07131 0.00003 0.00000 -0.15878 -0.15882 3.05305 D92 1.38102 -0.00002 0.00000 -0.14178 -0.14538 1.23564 D93 0.01517 0.00002 0.00000 0.02358 0.02253 0.03770 D94 -3.12401 0.00002 0.00000 0.03195 0.03074 -3.09327 D95 -0.01481 -0.00002 0.00000 -0.01027 -0.00946 -0.02427 D96 3.12524 -0.00003 0.00000 -0.01423 -0.01278 3.11247 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.321639 0.001800 NO RMS Displacement 0.076858 0.001200 NO Predicted change in Energy=-2.566135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106324 -1.443297 1.308611 2 6 0 0.202487 -0.045572 1.316394 3 6 0 1.467872 0.522864 1.170705 4 6 0 2.658106 -0.160333 1.748549 5 6 0 2.534504 -1.671758 1.792823 6 6 0 1.282106 -2.181685 1.173943 7 6 0 1.626364 -1.587340 -0.866866 8 6 0 1.578673 -0.172274 -0.906011 9 6 0 2.955999 0.314034 -1.159165 10 6 0 3.046361 -1.971911 -1.066781 11 1 0 -0.875465 -1.935556 1.255768 12 1 0 -0.703755 0.578090 1.272035 13 1 0 1.586519 1.599723 0.963411 14 1 0 3.590258 0.130204 1.189588 15 1 0 2.786167 0.222914 2.798639 16 1 0 1.237304 -3.268607 1.000776 17 1 0 2.543274 -2.009547 2.864539 18 1 0 3.432095 -2.140497 1.310433 19 1 0 0.708910 0.436042 -1.163527 20 1 0 0.832726 -2.266577 -1.191982 21 8 0 3.817256 -0.802126 -1.219363 22 8 0 3.648607 -3.031077 -1.128301 23 8 0 3.470442 1.408794 -1.328581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401051 0.000000 3 C 2.395541 1.394827 0.000000 4 C 2.889833 2.495995 1.489067 0.000000 5 C 2.486506 2.882667 2.518154 1.517117 0.000000 6 C 1.394925 2.397676 2.710923 2.511855 1.487125 7 C 2.657812 3.028382 2.937648 3.152973 2.811724 8 C 2.947518 2.617065 2.192771 2.865661 3.231992 9 C 4.159179 3.720152 2.772441 2.961176 3.582633 10 C 3.816508 4.180661 3.704305 3.370259 2.920518 11 H 1.099555 2.176625 3.397394 3.985019 3.462067 12 H 2.177974 1.100998 2.174690 3.474830 3.977355 13 H 3.401486 2.178792 1.103029 2.205116 3.505594 14 H 3.824639 3.394697 2.158486 1.125058 2.173839 15 H 3.489699 2.990742 2.116138 1.125152 2.159810 16 H 2.169247 3.399767 3.802274 3.498458 2.204539 17 H 2.946231 3.425381 3.230893 2.162918 1.123723 18 H 3.398064 3.849560 3.312278 2.170727 1.121644 19 H 3.163304 2.576515 2.456054 3.554605 4.063941 20 H 2.731010 3.409108 3.710348 4.051543 3.486964 21 O 4.535721 4.479842 3.603835 3.250235 3.387473 22 O 4.583378 5.173540 4.761463 4.183125 3.409096 23 O 5.138724 4.448663 3.322889 3.548349 4.484299 6 7 8 9 10 6 C 0.000000 7 C 2.153291 0.000000 8 C 2.907215 1.416411 0.000000 9 C 3.804461 2.338501 1.482433 0.000000 10 C 2.859623 1.484673 2.327799 2.289595 0.000000 11 H 2.173105 3.299391 3.715542 5.056943 4.558100 12 H 3.401415 3.833202 3.242902 4.401619 5.102542 13 H 3.799479 3.675442 2.575806 2.834396 4.359976 14 H 3.266901 3.322023 2.920531 2.439819 3.131439 15 H 3.268629 4.249481 3.916459 3.962494 4.452688 16 H 1.101541 2.542855 3.652348 4.522672 3.037910 17 H 2.116198 3.865536 4.303845 4.664715 3.963558 18 H 2.154711 2.882235 3.495955 3.514299 2.414199 19 H 3.555955 2.241384 1.092176 2.250402 3.357272 20 H 2.409720 1.094040 2.241500 3.341992 2.236668 21 O 3.749411 2.353895 2.346520 1.411099 1.409240 22 O 3.409123 2.498438 3.536495 3.416201 1.219966 23 O 4.893156 3.548326 2.501425 1.221414 3.417243 11 12 13 14 15 11 H 0.000000 12 H 2.519556 0.000000 13 H 4.317989 2.526724 0.000000 14 H 4.920815 4.318095 2.495118 0.000000 15 H 4.521835 3.825732 2.588981 1.801167 0.000000 16 H 2.511143 4.317217 4.880981 4.138110 4.221611 17 H 3.779073 4.446924 4.190047 2.912073 2.246602 18 H 4.312779 4.949489 4.185190 2.279408 2.866651 19 H 3.740015 2.819178 2.578414 3.732674 4.478748 20 H 3.003161 4.065007 4.490233 4.361240 5.092990 21 O 5.425179 5.343369 3.938219 2.593031 4.272960 22 O 5.229836 6.142537 5.483774 3.920422 5.172342 23 O 6.062214 4.987704 2.973020 2.826716 4.348390 16 17 18 19 20 16 H 0.000000 17 H 2.600847 0.000000 18 H 2.487092 1.795104 0.000000 19 H 4.322942 5.056789 4.491633 0.000000 20 H 2.444572 4.409921 3.610359 2.705603 0.000000 21 O 4.203414 4.445127 2.887811 3.346339 3.324572 22 O 3.225487 4.267090 2.605270 4.545764 2.918510 23 O 5.682507 5.488802 4.423045 2.932498 4.525986 21 22 23 21 O 0.000000 22 O 2.237177 0.000000 23 O 2.240619 4.447956 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.342874 0.494240 -0.738085 2 6 0 2.243519 -0.892968 -0.568600 3 6 0 1.259021 -1.376847 0.292890 4 6 0 0.890516 -0.599345 1.508214 5 6 0 1.049866 0.900692 1.346535 6 6 0 1.464450 1.307834 -0.022368 7 6 0 -0.280036 0.687217 -1.121578 8 6 0 -0.316245 -0.728327 -1.087764 9 6 0 -1.453287 -1.125335 -0.223399 10 6 0 -1.382541 1.163029 -0.248457 11 1 0 2.986809 0.916575 -1.522944 12 1 0 2.810626 -1.578185 -1.217495 13 1 0 0.996066 -2.447927 0.310659 14 1 0 -0.161543 -0.839320 1.826554 15 1 0 1.560772 -0.946319 2.342679 16 1 0 1.399023 2.384419 -0.246148 17 1 0 1.837598 1.265199 2.060235 18 1 0 0.098859 1.417527 1.640733 19 1 0 0.070490 -1.401112 -1.856298 20 1 0 0.041831 1.302060 -1.967328 21 8 0 -2.052320 0.045346 0.288328 22 8 0 -1.807749 2.259087 0.077386 23 8 0 -1.958599 -2.186191 0.109915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2164709 0.8862130 0.6776986 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8412694357 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999297 0.031933 -0.000480 0.019631 Ang= 4.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.495841015496E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9989 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 -0.000367369 0.004173887 0.000363844 2 6 0.000505299 -0.003295823 -0.000544670 3 6 -0.001912083 -0.000700838 -0.001073998 4 6 0.000778485 0.003232462 0.000022611 5 6 0.001261780 -0.001436865 -0.000128601 6 6 -0.001696586 -0.000966412 -0.000024341 7 6 -0.005081743 0.007385055 -0.000862699 8 6 -0.002178505 -0.004629300 0.002207543 9 6 0.000843739 -0.002386849 -0.001057340 10 6 0.000961325 0.002364016 -0.000057711 11 1 0.000128757 0.000545035 -0.000174974 12 1 0.000902885 -0.000956661 -0.000086505 13 1 -0.000759799 -0.000480083 0.000516810 14 1 -0.000759177 0.000555692 -0.000192424 15 1 0.000268605 0.001160318 0.000647706 16 1 0.000179530 -0.000602709 -0.000220196 17 1 -0.000296796 -0.000937801 0.001739252 18 1 0.001099957 -0.001310309 -0.000846543 19 1 0.000448425 -0.000485116 -0.000802246 20 1 -0.000687444 0.001067284 0.001233552 21 8 0.005148765 0.000831802 -0.001412806 22 8 0.001497094 -0.000379852 -0.000281617 23 8 -0.000285144 -0.002746934 0.001035354 ------------------------------------------------------------------- Cartesian Forces: Max 0.007385055 RMS 0.001856119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007148230 RMS 0.001078242 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 48 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06925 0.00098 0.00352 0.00780 0.00848 Eigenvalues --- 0.01243 0.01591 0.01811 0.01929 0.02280 Eigenvalues --- 0.02537 0.02866 0.03162 0.03425 0.03854 Eigenvalues --- 0.03989 0.04250 0.04800 0.04933 0.05633 Eigenvalues --- 0.05818 0.06245 0.06889 0.07114 0.07185 Eigenvalues --- 0.08267 0.08427 0.08916 0.08991 0.10326 Eigenvalues --- 0.10686 0.11238 0.11553 0.13890 0.15738 Eigenvalues --- 0.16051 0.18703 0.22362 0.24955 0.25450 Eigenvalues --- 0.27561 0.29893 0.30762 0.31382 0.31417 Eigenvalues --- 0.31764 0.32497 0.32749 0.32912 0.33301 Eigenvalues --- 0.33567 0.33999 0.34117 0.34318 0.34835 Eigenvalues --- 0.37423 0.41357 0.43501 0.49834 0.55730 Eigenvalues --- 0.61788 0.97247 1.024131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D89 D8 1 0.49883 0.49365 0.15621 -0.15345 -0.14883 D73 R17 D5 D14 D74 1 -0.14423 -0.13606 -0.13582 0.13165 -0.13012 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03646 0.10834 0.00063 -0.06925 2 R2 0.05716 -0.11334 0.00056 0.00098 3 R3 -0.00281 0.00315 -0.00145 0.00352 4 R4 0.05170 -0.10412 -0.00050 0.00780 5 R5 -0.00321 0.00159 -0.00075 0.00848 6 R6 0.03395 -0.02933 0.00030 0.01243 7 R7 -0.35475 0.49883 -0.00037 0.01591 8 R8 0.00702 -0.00283 -0.00040 0.01811 9 R9 0.00742 -0.00268 -0.00021 0.01929 10 R10 0.01398 -0.00385 -0.00028 0.02280 11 R11 -0.00231 0.00136 0.00024 0.02537 12 R12 0.02782 -0.02476 0.00017 0.02866 13 R13 -0.00236 0.00513 0.00011 0.03162 14 R14 -0.00071 -0.00820 -0.00003 0.03425 15 R15 -0.32935 0.49365 0.00024 0.03854 16 R16 0.00743 -0.00436 -0.00020 0.03989 17 R17 0.07005 -0.13606 0.00014 0.04250 18 R18 0.00629 -0.00517 0.00019 0.04800 19 R19 0.01385 -0.00706 0.00009 0.04933 20 R20 0.00303 -0.01876 0.00021 0.05633 21 R21 0.17776 0.11956 -0.00072 0.05818 22 R22 0.01435 -0.01229 0.00047 0.06245 23 R23 -0.00286 -0.01475 0.00009 0.06889 24 R24 0.00090 -0.01459 0.00059 0.07114 25 R25 0.00009 -0.02294 -0.00046 0.07185 26 R26 0.00125 -0.01394 -0.00008 0.08267 27 A1 -0.01575 0.00832 0.00062 0.08427 28 A2 0.02620 -0.02997 0.00021 0.08916 29 A3 -0.00688 0.02021 0.00104 0.08991 30 A4 -0.02064 0.01798 -0.00035 0.10326 31 A5 0.02888 -0.03645 -0.00034 0.10686 32 A6 -0.00405 0.01705 -0.00006 0.11238 33 A7 -0.03888 0.03315 -0.00042 0.11553 34 A8 0.03226 -0.01727 -0.00055 0.13890 35 A9 -0.01664 0.01077 -0.00001 0.15738 36 A10 0.09673 -0.07122 -0.00072 0.16051 37 A11 -0.00557 0.00313 0.00110 0.18703 38 A12 0.03881 -0.04090 0.00406 0.22362 39 A13 -0.02656 0.01636 -0.00028 0.24955 40 A14 0.00921 0.02295 -0.00289 0.25450 41 A15 0.00467 -0.02930 0.00058 0.27561 42 A16 0.00759 0.01052 -0.00074 0.29893 43 A17 0.00893 -0.01643 0.00150 0.30762 44 A18 -0.00237 -0.00755 0.00024 0.31382 45 A19 -0.01190 0.01913 0.00120 0.31417 46 A20 0.00368 -0.02488 0.00307 0.31764 47 A21 0.00314 0.01056 -0.00312 0.32497 48 A22 0.00416 -0.01984 -0.00047 0.32749 49 A23 -0.00333 0.00185 0.00217 0.32912 50 A24 0.00556 0.01149 0.00164 0.33301 51 A25 -0.04235 0.04190 -0.00016 0.33567 52 A26 0.04302 -0.04678 -0.00625 0.33999 53 A27 -0.02024 0.01261 -0.00205 0.34117 54 A28 0.08429 -0.07617 0.00375 0.34318 55 A29 -0.00325 0.01478 0.00332 0.34835 56 A30 0.02866 -0.04151 0.00507 0.37423 57 A31 -0.01490 0.02150 0.00001 0.41357 58 A32 0.02779 -0.05801 -0.00435 0.43501 59 A33 0.14837 -0.09823 -0.00012 0.49834 60 A34 -0.01712 0.01789 -0.00196 0.55730 61 A35 -0.04842 0.04455 -0.00323 0.61788 62 A36 -0.02835 0.01278 -0.00283 0.97247 63 A37 0.03235 -0.04409 -0.00145 1.02413 64 A38 0.01203 -0.02592 0.000001000.00000 65 A39 0.12885 -0.07739 0.000001000.00000 66 A40 -0.00624 0.01494 0.000001000.00000 67 A41 0.02560 -0.00799 0.000001000.00000 68 A42 -0.05995 0.03962 0.000001000.00000 69 A43 0.01817 -0.00878 0.000001000.00000 70 A44 -0.01654 0.01393 0.000001000.00000 71 A45 0.11168 -0.10195 0.000001000.00000 72 A46 0.00561 -0.00420 0.000001000.00000 73 A47 0.00301 0.00204 0.000001000.00000 74 A48 -0.00866 0.00184 0.000001000.00000 75 A49 0.01023 -0.01064 0.000001000.00000 76 A50 0.00113 0.00310 0.000001000.00000 77 A51 -0.01137 0.00755 0.000001000.00000 78 A52 -0.11612 0.07070 0.000001000.00000 79 A53 0.00789 -0.01589 0.000001000.00000 80 D1 -0.01426 0.01619 0.000001000.00000 81 D2 0.01251 0.00878 0.000001000.00000 82 D3 -0.03865 0.02441 0.000001000.00000 83 D4 -0.01188 0.01700 0.000001000.00000 84 D5 0.14295 -0.13582 0.000001000.00000 85 D6 0.02827 -0.02828 0.000001000.00000 86 D7 -0.02760 0.04649 0.000001000.00000 87 D8 0.17053 -0.14883 0.000001000.00000 88 D9 0.05585 -0.04129 0.000001000.00000 89 D10 -0.00002 0.03348 0.000001000.00000 90 D11 -0.15062 0.11872 0.000001000.00000 91 D12 -0.02477 0.03054 0.000001000.00000 92 D13 0.03858 -0.02675 0.000001000.00000 93 D14 -0.18083 0.13165 0.000001000.00000 94 D15 -0.05498 0.04346 0.000001000.00000 95 D16 0.00836 -0.01382 0.000001000.00000 96 D17 0.17383 -0.12583 0.000001000.00000 97 D18 0.17118 -0.08153 0.000001000.00000 98 D19 0.17581 -0.09503 0.000001000.00000 99 D20 0.08759 -0.07115 0.000001000.00000 100 D21 0.08493 -0.02685 0.000001000.00000 101 D22 0.08956 -0.04035 0.000001000.00000 102 D23 -0.00768 0.01348 0.000001000.00000 103 D24 -0.01033 0.05778 0.000001000.00000 104 D25 -0.00570 0.04428 0.000001000.00000 105 D26 0.00698 0.00593 0.000001000.00000 106 D27 0.00194 0.00938 0.000001000.00000 107 D28 0.00136 0.00705 0.000001000.00000 108 D29 -0.01333 0.02698 0.000001000.00000 109 D30 -0.01837 0.03043 0.000001000.00000 110 D31 -0.01895 0.02809 0.000001000.00000 111 D32 0.01500 0.00169 0.000001000.00000 112 D33 0.00996 0.00514 0.000001000.00000 113 D34 0.00938 0.00281 0.000001000.00000 114 D35 -0.04389 0.00894 0.000001000.00000 115 D36 -0.04403 0.03907 0.000001000.00000 116 D37 -0.05456 0.03351 0.000001000.00000 117 D38 -0.04231 -0.04171 0.000001000.00000 118 D39 -0.04246 -0.01158 0.000001000.00000 119 D40 -0.05298 -0.01715 0.000001000.00000 120 D41 -0.04873 -0.02917 0.000001000.00000 121 D42 -0.04887 0.00097 0.000001000.00000 122 D43 -0.05939 -0.00460 0.000001000.00000 123 D44 0.04421 -0.06465 0.000001000.00000 124 D45 0.02216 -0.01924 0.000001000.00000 125 D46 0.03532 -0.03744 0.000001000.00000 126 D47 -0.10612 0.11436 0.000001000.00000 127 D48 -0.01646 0.02502 0.000001000.00000 128 D49 0.06102 -0.05953 0.000001000.00000 129 D50 -0.10605 0.08133 0.000001000.00000 130 D51 -0.01639 -0.00801 0.000001000.00000 131 D52 0.06109 -0.09256 0.000001000.00000 132 D53 -0.09883 0.08476 0.000001000.00000 133 D54 -0.00916 -0.00457 0.000001000.00000 134 D55 0.06831 -0.08913 0.000001000.00000 135 D56 0.01627 0.00414 0.000001000.00000 136 D57 0.00373 0.00714 0.000001000.00000 137 D58 0.01402 -0.01051 0.000001000.00000 138 D59 0.03331 -0.01309 0.000001000.00000 139 D60 0.02077 -0.01009 0.000001000.00000 140 D61 0.03106 -0.02774 0.000001000.00000 141 D62 0.00923 0.00037 0.000001000.00000 142 D63 -0.00330 0.00338 0.000001000.00000 143 D64 0.00698 -0.01427 0.000001000.00000 144 D65 -0.00876 -0.01249 0.000001000.00000 145 D66 0.01488 -0.05288 0.000001000.00000 146 D67 -0.17763 0.10749 0.000001000.00000 147 D68 -0.02648 0.03623 0.000001000.00000 148 D69 -0.00284 -0.00416 0.000001000.00000 149 D70 -0.03166 0.00995 0.000001000.00000 150 D71 -0.19536 0.15621 0.000001000.00000 151 D72 0.15259 -0.10384 0.000001000.00000 152 D73 0.17622 -0.14423 0.000001000.00000 153 D74 0.14741 -0.13012 0.000001000.00000 154 D75 -0.01629 0.01614 0.000001000.00000 155 D76 0.00806 -0.03649 0.000001000.00000 156 D77 0.01117 -0.03919 0.000001000.00000 157 D78 -0.00299 -0.03036 0.000001000.00000 158 D79 0.00012 -0.03306 0.000001000.00000 159 D80 -0.17605 0.11065 0.000001000.00000 160 D81 -0.17294 0.10795 0.000001000.00000 161 D82 0.04538 -0.01642 0.000001000.00000 162 D83 0.04132 -0.04849 0.000001000.00000 163 D84 0.00758 0.03720 0.000001000.00000 164 D85 0.00352 0.00513 0.000001000.00000 165 D86 0.05181 0.01291 0.000001000.00000 166 D87 0.04775 -0.01916 0.000001000.00000 167 D88 0.20203 -0.12137 0.000001000.00000 168 D89 0.19796 -0.15345 0.000001000.00000 169 D90 0.00980 0.02249 0.000001000.00000 170 D91 0.03760 -0.00240 0.000001000.00000 171 D92 0.09888 -0.06246 0.000001000.00000 172 D93 -0.00915 -0.05718 0.000001000.00000 173 D94 -0.00602 -0.03193 0.000001000.00000 174 D95 0.00772 0.05439 0.000001000.00000 175 D96 0.00529 0.05653 0.000001000.00000 RFO step: Lambda0=5.777527320D-06 Lambda=-1.29900733D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03967223 RMS(Int)= 0.00068441 Iteration 2 RMS(Cart)= 0.00086685 RMS(Int)= 0.00030981 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00030981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64760 -0.00396 0.00000 -0.00952 -0.00947 2.63813 R2 2.63603 0.00055 0.00000 -0.00086 -0.00088 2.63514 R3 2.07786 -0.00035 0.00000 -0.00067 -0.00067 2.07719 R4 2.63584 -0.00116 0.00000 -0.00171 -0.00164 2.63420 R5 2.08058 -0.00128 0.00000 -0.00326 -0.00326 2.07732 R6 2.81393 0.00012 0.00000 0.00223 0.00264 2.81656 R7 4.14374 -0.00030 0.00000 -0.03240 -0.03268 4.11106 R8 2.08442 -0.00065 0.00000 -0.00140 -0.00140 2.08303 R9 2.86694 0.00292 0.00000 0.01130 0.01138 2.87832 R10 2.12605 -0.00033 0.00000 -0.00150 -0.00094 2.12511 R11 2.12623 0.00103 0.00000 0.00247 0.00247 2.12870 R12 2.81026 0.00142 0.00000 0.00578 0.00603 2.81629 R13 2.12353 0.00194 0.00000 0.00584 0.00584 2.12937 R14 2.11960 0.00179 0.00000 0.00526 0.00526 2.12486 R15 4.06913 0.00046 0.00000 0.02223 0.02212 4.09125 R16 2.08161 0.00062 0.00000 0.00132 0.00132 2.08293 R17 2.67663 -0.00715 0.00000 -0.01418 -0.01433 2.66230 R18 2.80562 0.00488 0.00000 0.01068 0.01061 2.81623 R19 2.06744 -0.00053 0.00000 -0.00234 -0.00234 2.06509 R20 2.80139 0.00222 0.00000 0.01027 0.01032 2.81171 R21 5.51900 0.00020 0.00000 -0.07296 -0.07326 5.44574 R22 2.06391 -0.00044 0.00000 -0.00007 -0.00007 2.06384 R23 2.66659 -0.00045 0.00000 -0.00198 -0.00191 2.66468 R24 2.30814 -0.00273 0.00000 -0.00199 -0.00199 2.30615 R25 2.66308 0.00001 0.00000 0.00109 0.00109 2.66416 R26 2.30540 0.00108 0.00000 0.00153 0.00153 2.30693 A1 2.06095 0.00017 0.00000 0.00037 0.00027 2.06122 A2 2.10387 -0.00059 0.00000 -0.00312 -0.00311 2.10075 A3 2.10715 0.00035 0.00000 0.00166 0.00171 2.10886 A4 2.05811 0.00086 0.00000 0.00400 0.00399 2.06210 A5 2.10411 -0.00074 0.00000 -0.00325 -0.00328 2.10083 A6 2.10792 -0.00017 0.00000 -0.00018 -0.00017 2.10775 A7 2.09166 0.00053 0.00000 0.00145 0.00156 2.09322 A8 1.58637 -0.00036 0.00000 0.02070 0.02057 1.60694 A9 2.11189 -0.00007 0.00000 -0.00777 -0.00796 2.10393 A10 1.75349 0.00021 0.00000 -0.00904 -0.00946 1.74403 A11 2.02069 -0.00046 0.00000 -0.00012 -0.00014 2.02055 A12 1.69720 0.00017 0.00000 0.00517 0.00562 1.70282 A13 1.98591 -0.00050 0.00000 -0.00361 -0.00382 1.98209 A14 1.92941 0.00012 0.00000 -0.00426 -0.00416 1.92525 A15 1.87221 -0.00001 0.00000 0.00199 0.00195 1.87416 A16 1.91694 -0.00015 0.00000 0.00077 0.00075 1.91769 A17 1.89798 0.00061 0.00000 0.00794 0.00814 1.90612 A18 1.85607 -0.00001 0.00000 -0.00250 -0.00256 1.85351 A19 1.98021 -0.00158 0.00000 -0.00177 -0.00182 1.97840 A20 1.90357 0.00086 0.00000 0.00193 0.00209 1.90567 A21 1.91621 0.00079 0.00000 0.00598 0.00583 1.92204 A22 1.87591 0.00011 0.00000 -0.00466 -0.00463 1.87127 A23 1.93014 0.00015 0.00000 -0.00432 -0.00431 1.92583 A24 1.85282 -0.00025 0.00000 0.00302 0.00299 1.85581 A25 2.08079 0.00047 0.00000 0.00392 0.00404 2.08484 A26 1.65103 -0.00099 0.00000 -0.02019 -0.02027 1.63077 A27 2.09810 0.00024 0.00000 0.00386 0.00376 2.10186 A28 1.73669 0.00014 0.00000 0.00326 0.00273 1.73942 A29 2.02419 -0.00058 0.00000 -0.00052 -0.00064 2.02355 A30 1.70103 0.00059 0.00000 0.00026 0.00075 1.70177 A31 1.87189 0.00103 0.00000 0.00934 0.00842 1.88031 A32 1.78138 -0.00002 0.00000 -0.02283 -0.02284 1.75854 A33 1.56510 -0.00067 0.00000 -0.00953 -0.00873 1.55637 A34 1.86217 -0.00044 0.00000 0.00254 0.00278 1.86495 A35 2.19892 -0.00061 0.00000 -0.00198 -0.00209 2.19683 A36 2.08631 0.00094 0.00000 0.01179 0.01149 2.09780 A37 1.86736 0.00033 0.00000 0.00279 0.00157 1.86893 A38 1.67567 0.00037 0.00000 0.04176 0.04198 1.71765 A39 1.57729 -0.00009 0.00000 -0.00506 -0.00417 1.57312 A40 1.87672 -0.00030 0.00000 -0.00719 -0.00737 1.86935 A41 1.63128 0.00080 0.00000 0.04578 0.04568 1.67696 A42 2.20158 -0.00050 0.00000 -0.00274 -0.00275 2.19883 A43 0.98678 -0.00008 0.00000 0.00015 0.00154 0.98832 A44 2.11404 0.00058 0.00000 -0.00625 -0.00674 2.10730 A45 2.29163 -0.00024 0.00000 -0.02426 -0.02509 2.26653 A46 1.89112 0.00312 0.00000 0.01261 0.01263 1.90375 A47 2.35893 -0.00059 0.00000 -0.00477 -0.00480 2.35413 A48 2.03306 -0.00253 0.00000 -0.00773 -0.00776 2.02530 A49 1.89944 0.00190 0.00000 0.00541 0.00527 1.90471 A50 2.35157 0.00036 0.00000 0.00175 0.00183 2.35340 A51 2.03216 -0.00226 0.00000 -0.00717 -0.00709 2.02506 A52 1.32748 0.00007 0.00000 0.01054 0.01022 1.33769 A53 1.89451 -0.00429 0.00000 -0.01282 -0.01283 1.88168 D1 0.01479 -0.00002 0.00000 -0.00585 -0.00582 0.00897 D2 2.98484 -0.00030 0.00000 -0.00211 -0.00230 2.98254 D3 -2.96759 0.00042 0.00000 0.00160 0.00183 -2.96576 D4 0.00246 0.00014 0.00000 0.00535 0.00534 0.00780 D5 0.60798 0.00042 0.00000 -0.00203 -0.00205 0.60593 D6 -1.19983 0.00075 0.00000 0.00532 0.00598 -1.19385 D7 -2.96952 0.00061 0.00000 0.01657 0.01677 -2.95276 D8 -2.69314 -0.00011 0.00000 -0.00996 -0.01019 -2.70333 D9 1.78224 0.00022 0.00000 -0.00261 -0.00216 1.78008 D10 0.01255 0.00008 0.00000 0.00864 0.00863 0.02117 D11 -0.59732 -0.00039 0.00000 0.00194 0.00189 -0.59543 D12 1.19367 -0.00028 0.00000 0.00389 0.00336 1.19703 D13 2.92157 -0.00031 0.00000 0.02173 0.02144 2.94301 D14 2.71621 -0.00005 0.00000 -0.00150 -0.00133 2.71488 D15 -1.77599 0.00006 0.00000 0.00045 0.00014 -1.77584 D16 -0.04809 0.00004 0.00000 0.01829 0.01823 -0.02986 D17 0.53294 0.00002 0.00000 0.00783 0.00779 0.54073 D18 2.69950 -0.00047 0.00000 0.00280 0.00270 2.70220 D19 -1.56700 -0.00043 0.00000 -0.00129 -0.00142 -1.56842 D20 -1.16243 0.00017 0.00000 -0.01157 -0.01121 -1.17364 D21 1.00414 -0.00031 0.00000 -0.01660 -0.01631 0.98783 D22 3.02082 -0.00027 0.00000 -0.02068 -0.02043 3.00039 D23 -2.96694 0.00000 0.00000 -0.01260 -0.01253 -2.97947 D24 -0.80038 -0.00048 0.00000 -0.01764 -0.01763 -0.81800 D25 1.21630 -0.00044 0.00000 -0.02172 -0.02175 1.19456 D26 -1.15752 0.00051 0.00000 0.06722 0.06722 -1.09030 D27 -3.08463 0.00061 0.00000 0.05903 0.05901 -3.02562 D28 1.08036 0.00002 0.00000 0.06298 0.06302 1.14338 D29 0.94729 0.00099 0.00000 0.07219 0.07214 1.01943 D30 -0.97983 0.00110 0.00000 0.06400 0.06393 -0.91590 D31 -3.09802 0.00050 0.00000 0.06794 0.06794 -3.03008 D32 3.00655 0.00061 0.00000 0.07131 0.07123 3.07778 D33 1.07943 0.00072 0.00000 0.06312 0.06302 1.14245 D34 -1.03876 0.00012 0.00000 0.06706 0.06703 -0.97173 D35 0.06137 -0.00016 0.00000 -0.01645 -0.01634 0.04503 D36 -2.02893 0.00013 0.00000 -0.01075 -0.01076 -2.03969 D37 2.23085 -0.00051 0.00000 -0.01882 -0.01885 2.21199 D38 -2.11191 0.00018 0.00000 -0.00877 -0.00864 -2.12055 D39 2.08097 0.00046 0.00000 -0.00306 -0.00305 2.07792 D40 0.05757 -0.00017 0.00000 -0.01113 -0.01115 0.04642 D41 2.14674 -0.00007 0.00000 -0.01070 -0.01063 2.13611 D42 0.05644 0.00021 0.00000 -0.00499 -0.00504 0.05140 D43 -1.96697 -0.00042 0.00000 -0.01306 -0.01314 -1.98010 D44 -0.69687 0.00031 0.00000 0.00511 0.00491 -0.69196 D45 1.50874 -0.00037 0.00000 -0.00206 -0.00245 1.50629 D46 -2.72362 0.00027 0.00000 0.00633 0.00614 -2.71748 D47 -0.62303 0.00024 0.00000 0.01479 0.01470 -0.60832 D48 1.13564 -0.00072 0.00000 -0.00596 -0.00645 1.12919 D49 2.93651 -0.00013 0.00000 -0.00405 -0.00430 2.93221 D50 1.48296 0.00041 0.00000 0.01289 0.01301 1.49598 D51 -3.04155 -0.00055 0.00000 -0.00786 -0.00814 -3.04969 D52 -1.24068 0.00004 0.00000 -0.00595 -0.00599 -1.24667 D53 -2.78494 0.00025 0.00000 0.01157 0.01170 -2.77323 D54 -1.02627 -0.00071 0.00000 -0.00918 -0.00945 -1.03571 D55 0.77460 -0.00012 0.00000 -0.00727 -0.00730 0.76731 D56 0.91787 -0.00044 0.00000 0.06283 0.06278 0.98065 D57 2.87195 -0.00056 0.00000 0.05936 0.05914 2.93109 D58 -1.31347 0.00024 0.00000 0.06648 0.06649 -1.24698 D59 -1.18815 -0.00070 0.00000 0.06305 0.06294 -1.12521 D60 0.76593 -0.00083 0.00000 0.05958 0.05930 0.82523 D61 2.86370 -0.00003 0.00000 0.06669 0.06665 2.93035 D62 3.03513 -0.00029 0.00000 0.06275 0.06276 3.09789 D63 -1.29397 -0.00042 0.00000 0.05927 0.05912 -1.23485 D64 0.80379 0.00038 0.00000 0.06639 0.06647 0.87026 D65 0.13633 -0.00021 0.00000 -0.07331 -0.07343 0.06290 D66 1.92004 0.00021 0.00000 -0.02837 -0.02877 1.89127 D67 -1.66816 -0.00012 0.00000 -0.06754 -0.06784 -1.73601 D68 -1.76193 -0.00044 0.00000 -0.05257 -0.05236 -1.81429 D69 0.02178 -0.00002 0.00000 -0.00763 -0.00770 0.01408 D70 -0.95444 -0.00024 0.00000 -0.02438 -0.02467 -0.97911 D71 2.71676 -0.00035 0.00000 -0.04680 -0.04677 2.66999 D72 1.92705 -0.00056 0.00000 -0.07930 -0.07918 1.84787 D73 -2.57243 -0.00013 0.00000 -0.03436 -0.03452 -2.60695 D74 2.73454 -0.00036 0.00000 -0.05111 -0.05149 2.68305 D75 0.12255 -0.00047 0.00000 -0.07353 -0.07359 0.04896 D76 -1.96060 -0.00086 0.00000 -0.00202 -0.00115 -1.96175 D77 1.18711 -0.00057 0.00000 -0.00151 -0.00090 1.18621 D78 0.00077 0.00012 0.00000 -0.00023 -0.00029 0.00048 D79 -3.13470 0.00040 0.00000 0.00028 -0.00004 -3.13475 D80 2.63711 -0.00031 0.00000 0.01954 0.01982 2.65694 D81 -0.49836 -0.00003 0.00000 0.02005 0.02007 -0.47828 D82 1.88200 0.00022 0.00000 0.02959 0.02870 1.91070 D83 -1.27308 0.00022 0.00000 0.04079 0.03990 -1.23318 D84 -0.03721 -0.00021 0.00000 0.01260 0.01291 -0.02429 D85 3.09090 -0.00021 0.00000 0.02379 0.02411 3.11501 D86 1.40044 0.00098 0.00000 0.07571 0.07605 1.47649 D87 -1.75464 0.00097 0.00000 0.08690 0.08725 -1.66739 D88 -2.75914 0.00042 0.00000 0.04830 0.04827 -2.71086 D89 0.36897 0.00042 0.00000 0.05949 0.05947 0.42844 D90 -1.33187 0.00011 0.00000 0.03886 0.03901 -1.29286 D91 3.05305 0.00099 0.00000 0.07859 0.07850 3.13155 D92 1.23564 0.00013 0.00000 0.07611 0.07518 1.31082 D93 0.03770 0.00017 0.00000 -0.01293 -0.01322 0.02448 D94 -3.09327 0.00017 0.00000 -0.02173 -0.02204 -3.11531 D95 -0.02427 -0.00016 0.00000 0.00840 0.00858 -0.01569 D96 3.11247 -0.00038 0.00000 0.00802 0.00841 3.12088 Item Value Threshold Converged? Maximum Force 0.007148 0.000450 NO RMS Force 0.001078 0.000300 NO Maximum Displacement 0.177107 0.001800 NO RMS Displacement 0.039612 0.001200 NO Predicted change in Energy=-7.551143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114776 -1.468607 1.314523 2 6 0 0.183721 -0.074271 1.314008 3 6 0 1.435292 0.522225 1.169486 4 6 0 2.641816 -0.129966 1.752942 5 6 0 2.553844 -1.650081 1.791224 6 6 0 1.303685 -2.185036 1.181335 7 6 0 1.603241 -1.559230 -0.869481 8 6 0 1.605421 -0.150589 -0.892329 9 6 0 3.006406 0.280807 -1.147223 10 6 0 3.010377 -1.997134 -1.091213 11 1 0 -0.858329 -1.976833 1.259590 12 1 0 -0.734919 0.527561 1.266052 13 1 0 1.521360 1.604099 0.976657 14 1 0 3.565014 0.185613 1.193700 15 1 0 2.761246 0.260988 2.802611 16 1 0 1.283065 -3.271837 0.998659 17 1 0 2.576042 -1.995419 2.863586 18 1 0 3.455602 -2.102419 1.294677 19 1 0 0.764932 0.487941 -1.172726 20 1 0 0.773285 -2.203221 -1.170585 21 8 0 3.829890 -0.859919 -1.241936 22 8 0 3.573203 -3.077448 -1.171452 23 8 0 3.564163 1.357284 -1.286468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396039 0.000000 3 C 2.393368 1.393961 0.000000 4 C 2.893112 2.497598 1.490461 0.000000 5 C 2.491832 2.885896 2.521236 1.523139 0.000000 6 C 1.394458 2.393167 2.710484 2.518063 1.490314 7 C 2.644545 2.997961 2.918570 3.162047 2.826881 8 C 2.971428 2.625829 2.175478 2.841126 3.217054 9 C 4.181168 3.761820 2.809595 2.951715 3.545082 10 C 3.801501 4.180009 3.733473 3.422188 2.938930 11 H 1.099202 2.169923 3.393244 3.988148 3.468764 12 H 2.170027 1.099272 2.172365 3.474441 3.979182 13 H 3.396197 2.172559 1.102289 2.205680 3.509876 14 H 3.828208 3.393399 2.156295 1.124561 2.179283 15 H 3.494239 2.995325 2.119786 1.126460 2.172119 16 H 2.171706 3.395943 3.800955 3.505210 2.207517 17 H 2.955496 3.437325 3.241885 2.172043 1.126815 18 H 3.400475 3.849541 3.314526 2.182390 1.124428 19 H 3.230664 2.614906 2.436496 3.530444 4.068949 20 H 2.673771 3.324637 3.652703 4.041881 3.499809 21 O 4.550611 4.521576 3.668703 3.303581 3.384185 22 O 4.552929 5.165769 4.796697 4.255257 3.442952 23 O 5.162275 4.498802 3.355760 3.507229 4.420088 6 7 8 9 10 6 C 0.000000 7 C 2.164998 0.000000 8 C 2.920633 1.408828 0.000000 9 C 3.794973 2.330611 1.487895 0.000000 10 C 2.848259 1.490287 2.328773 2.278632 0.000000 11 H 2.173425 3.281259 3.746462 5.081915 4.526983 12 H 3.394299 3.792386 3.255101 4.458957 5.094901 13 H 3.800897 3.663548 2.564976 2.909868 4.411591 14 H 3.276238 3.339124 2.881762 2.408531 3.208244 15 H 3.276591 4.258924 3.893316 3.957485 4.508109 16 H 1.102240 2.554502 3.663595 4.493994 2.996004 17 H 2.117738 3.882318 4.295625 4.631739 3.978578 18 H 2.156483 2.899979 3.466382 3.441572 2.429358 19 H 3.602314 2.232853 1.092138 2.251169 3.350263 20 H 2.411054 1.092801 2.232302 3.340325 2.247966 21 O 3.742979 2.363414 2.360855 1.410089 1.409814 22 O 3.388616 2.505378 3.537877 3.405836 1.220774 23 O 4.873176 3.539089 2.503138 1.220363 3.405425 11 12 13 14 15 11 H 0.000000 12 H 2.507440 0.000000 13 H 4.308833 2.516640 0.000000 14 H 4.924071 4.314114 2.497145 0.000000 15 H 4.526596 3.828216 2.583675 1.800089 0.000000 16 H 2.516086 4.310357 4.881805 4.147203 4.233215 17 H 3.790521 4.458700 4.198737 2.919501 2.264816 18 H 4.315901 4.947533 4.192936 2.292871 2.888199 19 H 3.824427 2.863347 2.537289 3.678563 4.454221 20 H 2.935841 3.958414 4.434630 4.369224 5.080413 21 O 5.429966 5.390045 4.040155 2.663760 4.330911 22 O 5.172987 6.123514 5.544485 4.030084 5.253343 23 O 6.095669 5.068126 3.058708 2.742999 4.308957 16 17 18 19 20 16 H 0.000000 17 H 2.603649 0.000000 18 H 2.484971 1.801819 0.000000 19 H 4.372562 5.073363 4.476354 0.000000 20 H 2.471322 4.423533 3.644516 2.691176 0.000000 21 O 4.162203 4.440361 2.849263 3.348953 3.339519 22 O 3.160997 4.294956 2.654487 4.538544 2.933226 23 O 5.643932 5.425859 4.317828 2.933324 4.525442 21 22 23 21 O 0.000000 22 O 2.233448 0.000000 23 O 2.233514 4.436232 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.334371 0.585737 -0.702292 2 6 0 2.275720 -0.806480 -0.617341 3 6 0 1.310189 -1.374626 0.212169 4 6 0 0.916904 -0.687357 1.474889 5 6 0 1.017136 0.830569 1.398702 6 6 0 1.430444 1.328698 0.056286 7 6 0 -0.276479 0.687046 -1.110723 8 6 0 -0.305925 -0.721313 -1.089391 9 6 0 -1.452812 -1.122109 -0.230412 10 6 0 -1.396400 1.155768 -0.246413 11 1 0 2.963294 1.070013 -1.462671 12 1 0 2.863633 -1.430502 -1.305349 13 1 0 1.101939 -2.456258 0.170367 14 1 0 -0.124758 -0.987186 1.774355 15 1 0 1.598483 -1.063464 2.289080 16 1 0 1.319870 2.412565 -0.110858 17 1 0 1.787618 1.188443 2.138969 18 1 0 0.042042 1.298591 1.706089 19 1 0 0.058595 -1.382790 -1.878276 20 1 0 0.075993 1.307662 -1.938257 21 8 0 -2.075545 0.036742 0.277151 22 8 0 -1.830932 2.248191 0.082350 23 8 0 -1.944223 -2.186517 0.108462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207245 0.8805376 0.6753827 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5591081287 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.015024 0.000788 -0.006686 Ang= -1.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.502977840539E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9989 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 -0.000074551 -0.000682272 -0.000097652 2 6 0.000049401 0.000615256 0.000348209 3 6 0.000624027 -0.000079961 -0.000031961 4 6 -0.000061234 -0.000455065 0.000041392 5 6 -0.000261298 0.000444010 0.000021000 6 6 0.000762461 -0.000247762 0.000372172 7 6 0.000651206 -0.001285054 -0.000657502 8 6 0.000961629 0.001046302 0.000352408 9 6 0.000034740 -0.000165495 0.000156553 10 6 -0.000120422 -0.000485749 -0.000168435 11 1 -0.000129666 -0.000165583 -0.000004710 12 1 -0.000147774 0.000187514 -0.000114733 13 1 -0.000093257 0.000021278 0.000032502 14 1 -0.000337748 0.000123854 0.000116837 15 1 -0.000191000 -0.000233483 -0.000238522 16 1 0.000109540 0.000035525 0.000076278 17 1 0.000121406 0.000183011 -0.000391151 18 1 -0.000419523 0.000330827 0.000066164 19 1 0.000178805 0.000274526 -0.000331997 20 1 -0.000097840 -0.000128824 0.000243123 21 8 -0.001185902 -0.000207962 0.000019562 22 8 -0.000408198 0.000442742 0.000118724 23 8 0.000035198 0.000432366 0.000071738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285054 RMS 0.000396931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001291760 RMS 0.000218898 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 33 34 38 39 40 43 44 46 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06918 0.00118 0.00287 0.00766 0.00828 Eigenvalues --- 0.01235 0.01574 0.01817 0.01920 0.02265 Eigenvalues --- 0.02512 0.02867 0.03160 0.03418 0.03844 Eigenvalues --- 0.03953 0.04253 0.04782 0.04916 0.05635 Eigenvalues --- 0.05829 0.06247 0.06917 0.07111 0.07231 Eigenvalues --- 0.08188 0.08362 0.08937 0.08986 0.10297 Eigenvalues --- 0.10709 0.11200 0.11551 0.13921 0.15731 Eigenvalues --- 0.16046 0.18692 0.22448 0.24955 0.25481 Eigenvalues --- 0.27565 0.29888 0.30777 0.31384 0.31420 Eigenvalues --- 0.31802 0.32514 0.32750 0.32919 0.33320 Eigenvalues --- 0.33567 0.34064 0.34123 0.34363 0.34880 Eigenvalues --- 0.37550 0.41332 0.43536 0.49931 0.55810 Eigenvalues --- 0.61951 0.97257 1.024451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D89 D8 1 0.49900 0.49451 0.15514 -0.15086 -0.14889 D73 R17 D5 D74 D14 1 -0.14393 -0.13681 -0.13604 -0.13206 0.13078 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03475 0.10833 0.00004 -0.06918 2 R2 0.05645 -0.11209 0.00067 0.00118 3 R3 -0.00273 0.00317 -0.00018 0.00287 4 R4 0.05356 -0.10647 -0.00003 0.00766 5 R5 -0.00275 0.00140 -0.00012 0.00828 6 R6 0.03297 -0.02854 -0.00005 0.01235 7 R7 -0.35163 0.49900 0.00001 0.01574 8 R8 0.00725 -0.00300 -0.00009 0.01817 9 R9 0.00519 -0.00219 -0.00001 0.01920 10 R10 0.01300 -0.00317 0.00001 0.02265 11 R11 -0.00268 0.00160 -0.00004 0.02512 12 R12 0.02686 -0.02453 -0.00009 0.02867 13 R13 -0.00321 0.00519 -0.00002 0.03160 14 R14 -0.00147 -0.00820 -0.00001 0.03418 15 R15 -0.33359 0.49451 0.00004 0.03844 16 R16 0.00727 -0.00415 0.00001 0.03953 17 R17 0.07278 -0.13681 -0.00002 0.04253 18 R18 0.00434 -0.00456 0.00000 0.04782 19 R19 0.01424 -0.00700 0.00003 0.04916 20 R20 0.00233 -0.01947 0.00001 0.05635 21 R21 0.18699 0.12733 0.00007 0.05829 22 R22 0.01441 -0.01237 -0.00013 0.06247 23 R23 -0.00249 -0.01460 -0.00004 0.06917 24 R24 0.00117 -0.01446 -0.00007 0.07111 25 R25 -0.00070 -0.02264 0.00011 0.07231 26 R26 0.00102 -0.01379 -0.00005 0.08188 27 A1 -0.01701 0.00955 0.00001 0.08362 28 A2 0.02740 -0.03078 -0.00001 0.08937 29 A3 -0.00647 0.01976 -0.00019 0.08986 30 A4 -0.02007 0.01690 0.00000 0.10297 31 A5 0.02874 -0.03580 0.00024 0.10709 32 A6 -0.00464 0.01749 -0.00005 0.11200 33 A7 -0.04056 0.03353 0.00011 0.11551 34 A8 0.03005 -0.01848 0.00010 0.13921 35 A9 -0.01737 0.01247 0.00000 0.15731 36 A10 0.09757 -0.06930 -0.00021 0.16046 37 A11 -0.00576 0.00345 -0.00027 0.18692 38 A12 0.03867 -0.04142 -0.00058 0.22448 39 A13 -0.02567 0.01671 -0.00001 0.24955 40 A14 0.00949 0.02433 0.00062 0.25481 41 A15 0.00469 -0.03032 -0.00062 0.27565 42 A16 0.00703 0.01030 0.00014 0.29888 43 A17 0.00760 -0.01651 0.00018 0.30777 44 A18 -0.00166 -0.00767 0.00004 0.31384 45 A19 -0.01142 0.01808 -0.00029 0.31420 46 A20 0.00359 -0.02485 -0.00070 0.31802 47 A21 0.00186 0.01140 0.00076 0.32514 48 A22 0.00441 -0.01928 -0.00006 0.32750 49 A23 -0.00242 0.00170 -0.00052 0.32919 50 A24 0.00520 0.01126 -0.00019 0.33320 51 A25 -0.04192 0.04085 0.00004 0.33567 52 A26 0.04503 -0.04483 0.00099 0.34064 53 A27 -0.01889 0.01082 0.00052 0.34123 54 A28 0.08409 -0.07735 -0.00078 0.34363 55 A29 -0.00309 0.01434 -0.00095 0.34880 56 A30 0.02896 -0.04168 -0.00081 0.37550 57 A31 -0.01637 0.02102 0.00003 0.41332 58 A32 0.03005 -0.05558 0.00083 0.43536 59 A33 0.15016 -0.09883 -0.00015 0.49931 60 A34 -0.01578 0.01634 0.00006 0.55810 61 A35 -0.04840 0.04469 0.00055 0.61951 62 A36 -0.02717 0.01042 0.00069 0.97257 63 A37 0.03265 -0.04473 -0.00015 1.02445 64 A38 0.00814 -0.02871 0.000001000.00000 65 A39 0.12892 -0.07530 0.000001000.00000 66 A40 -0.00730 0.01665 0.000001000.00000 67 A41 0.01834 -0.00802 0.000001000.00000 68 A42 -0.06189 0.04151 0.000001000.00000 69 A43 0.01902 -0.00787 0.000001000.00000 70 A44 -0.01911 0.01667 0.000001000.00000 71 A45 0.11442 -0.10070 0.000001000.00000 72 A46 0.00489 -0.00550 0.000001000.00000 73 A47 0.00309 0.00293 0.000001000.00000 74 A48 -0.00799 0.00252 0.000001000.00000 75 A49 0.00876 -0.01017 0.000001000.00000 76 A50 0.00116 0.00259 0.000001000.00000 77 A51 -0.00993 0.00757 0.000001000.00000 78 A52 -0.11767 0.06878 0.000001000.00000 79 A53 0.00963 -0.01597 0.000001000.00000 80 D1 -0.01347 0.01602 0.000001000.00000 81 D2 0.01283 0.00844 0.000001000.00000 82 D3 -0.03899 0.02379 0.000001000.00000 83 D4 -0.01270 0.01620 0.000001000.00000 84 D5 0.14405 -0.13604 0.000001000.00000 85 D6 0.02748 -0.02724 0.000001000.00000 86 D7 -0.03065 0.04707 0.000001000.00000 87 D8 0.17307 -0.14889 0.000001000.00000 88 D9 0.05650 -0.04009 0.000001000.00000 89 D10 -0.00163 0.03422 0.000001000.00000 90 D11 -0.15109 0.11781 0.000001000.00000 91 D12 -0.02612 0.03155 0.000001000.00000 92 D13 0.03487 -0.02633 0.000001000.00000 93 D14 -0.18083 0.13078 0.000001000.00000 94 D15 -0.05586 0.04451 0.000001000.00000 95 D16 0.00512 -0.01337 0.000001000.00000 96 D17 0.17266 -0.12342 0.000001000.00000 97 D18 0.17030 -0.07872 0.000001000.00000 98 D19 0.17589 -0.09204 0.000001000.00000 99 D20 0.08843 -0.06821 0.000001000.00000 100 D21 0.08608 -0.02350 0.000001000.00000 101 D22 0.09166 -0.03683 0.000001000.00000 102 D23 -0.00683 0.01567 0.000001000.00000 103 D24 -0.00918 0.06038 0.000001000.00000 104 D25 -0.00360 0.04705 0.000001000.00000 105 D26 -0.00225 0.00570 0.000001000.00000 106 D27 -0.00648 0.01108 0.000001000.00000 107 D28 -0.01029 0.00992 0.000001000.00000 108 D29 -0.02276 0.02575 0.000001000.00000 109 D30 -0.02699 0.03113 0.000001000.00000 110 D31 -0.03080 0.02997 0.000001000.00000 111 D32 0.00534 0.00138 0.000001000.00000 112 D33 0.00110 0.00676 0.000001000.00000 113 D34 -0.00271 0.00560 0.000001000.00000 114 D35 -0.04202 0.00723 0.000001000.00000 115 D36 -0.04274 0.03719 0.000001000.00000 116 D37 -0.05217 0.03155 0.000001000.00000 117 D38 -0.04112 -0.04488 0.000001000.00000 118 D39 -0.04184 -0.01492 0.000001000.00000 119 D40 -0.05127 -0.02057 0.000001000.00000 120 D41 -0.04745 -0.03200 0.000001000.00000 121 D42 -0.04817 -0.00204 0.000001000.00000 122 D43 -0.05760 -0.00768 0.000001000.00000 123 D44 0.04329 -0.06488 0.000001000.00000 124 D45 0.02217 -0.01863 0.000001000.00000 125 D46 0.03390 -0.03714 0.000001000.00000 126 D47 -0.10863 0.11578 0.000001000.00000 127 D48 -0.01619 0.02734 0.000001000.00000 128 D49 0.06162 -0.05817 0.000001000.00000 129 D50 -0.10814 0.08261 0.000001000.00000 130 D51 -0.01570 -0.00582 0.000001000.00000 131 D52 0.06211 -0.09133 0.000001000.00000 132 D53 -0.10078 0.08610 0.000001000.00000 133 D54 -0.00833 -0.00233 0.000001000.00000 134 D55 0.06947 -0.08785 0.000001000.00000 135 D56 0.00569 0.00610 0.000001000.00000 136 D57 -0.00450 0.00773 0.000001000.00000 137 D58 0.00247 -0.00790 0.000001000.00000 138 D59 0.02395 -0.01224 0.000001000.00000 139 D60 0.01376 -0.01062 0.000001000.00000 140 D61 0.02072 -0.02625 0.000001000.00000 141 D62 -0.00062 0.00232 0.000001000.00000 142 D63 -0.01081 0.00395 0.000001000.00000 143 D64 -0.00385 -0.01168 0.000001000.00000 144 D65 -0.00078 -0.00822 0.000001000.00000 145 D66 0.01845 -0.05158 0.000001000.00000 146 D67 -0.16861 0.10817 0.000001000.00000 147 D68 -0.02109 0.03875 0.000001000.00000 148 D69 -0.00185 -0.00461 0.000001000.00000 149 D70 -0.02780 0.00726 0.000001000.00000 150 D71 -0.18891 0.15514 0.000001000.00000 151 D72 0.16158 -0.10057 0.000001000.00000 152 D73 0.18082 -0.14393 0.000001000.00000 153 D74 0.15487 -0.13206 0.000001000.00000 154 D75 -0.00624 0.01582 0.000001000.00000 155 D76 0.00821 -0.03563 0.000001000.00000 156 D77 0.01147 -0.03550 0.000001000.00000 157 D78 -0.00274 -0.02977 0.000001000.00000 158 D79 0.00052 -0.02963 0.000001000.00000 159 D80 -0.18081 0.11217 0.000001000.00000 160 D81 -0.17755 0.11231 0.000001000.00000 161 D82 0.04225 -0.01731 0.000001000.00000 162 D83 0.03662 -0.04778 0.000001000.00000 163 D84 0.00580 0.03757 0.000001000.00000 164 D85 0.00016 0.00711 0.000001000.00000 165 D86 0.04043 0.01341 0.000001000.00000 166 D87 0.03479 -0.01705 0.000001000.00000 167 D88 0.19561 -0.12040 0.000001000.00000 168 D89 0.18997 -0.15086 0.000001000.00000 169 D90 0.00309 0.02623 0.000001000.00000 170 D91 0.02548 0.00033 0.000001000.00000 171 D92 0.09213 -0.06427 0.000001000.00000 172 D93 -0.00723 -0.05659 0.000001000.00000 173 D94 -0.00280 -0.03257 0.000001000.00000 174 D95 0.00629 0.05340 0.000001000.00000 175 D96 0.00375 0.05329 0.000001000.00000 RFO step: Lambda0=2.616380334D-08 Lambda=-3.35853456D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04686167 RMS(Int)= 0.00086604 Iteration 2 RMS(Cart)= 0.00111176 RMS(Int)= 0.00037531 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00037531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63813 0.00080 0.00000 0.00331 0.00359 2.64172 R2 2.63514 0.00011 0.00000 0.00092 0.00101 2.63615 R3 2.07719 0.00019 0.00000 0.00156 0.00156 2.07875 R4 2.63420 0.00015 0.00000 0.00197 0.00214 2.63635 R5 2.07732 0.00023 0.00000 0.00111 0.00111 2.07843 R6 2.81656 -0.00037 0.00000 -0.00405 -0.00376 2.81281 R7 4.11106 0.00010 0.00000 -0.01761 -0.01799 4.09307 R8 2.08303 0.00001 0.00000 -0.00032 -0.00032 2.08271 R9 2.87832 -0.00058 0.00000 -0.00598 -0.00601 2.87231 R10 2.12511 -0.00018 0.00000 -0.00173 -0.00097 2.12414 R11 2.12870 -0.00032 0.00000 -0.00254 -0.00254 2.12616 R12 2.81629 -0.00038 0.00000 -0.00316 -0.00288 2.81341 R13 2.12937 -0.00043 0.00000 -0.00306 -0.00306 2.12631 R14 2.12486 -0.00050 0.00000 -0.00322 -0.00322 2.12164 R15 4.09125 0.00012 0.00000 0.01593 0.01585 4.10711 R16 2.08293 -0.00005 0.00000 -0.00011 -0.00011 2.08282 R17 2.66230 0.00129 0.00000 0.00700 0.00668 2.66898 R18 2.81623 -0.00103 0.00000 -0.00923 -0.00927 2.80696 R19 2.06509 0.00008 0.00000 -0.00041 -0.00041 2.06469 R20 2.81171 -0.00054 0.00000 -0.00067 -0.00066 2.81106 R21 5.44574 -0.00023 0.00000 -0.01087 -0.01124 5.43450 R22 2.06384 0.00011 0.00000 0.00168 0.00168 2.06553 R23 2.66468 -0.00016 0.00000 -0.00205 -0.00198 2.66271 R24 2.30615 0.00039 0.00000 0.00069 0.00069 2.30684 R25 2.66416 -0.00030 0.00000 -0.00152 -0.00148 2.66268 R26 2.30693 -0.00059 0.00000 -0.00154 -0.00154 2.30539 A1 2.06122 -0.00011 0.00000 -0.00057 -0.00079 2.06043 A2 2.10075 0.00016 0.00000 0.00174 0.00181 2.10257 A3 2.10886 -0.00004 0.00000 -0.00152 -0.00141 2.10745 A4 2.06210 -0.00011 0.00000 -0.00091 -0.00106 2.06103 A5 2.10083 0.00015 0.00000 0.00136 0.00139 2.10222 A6 2.10775 -0.00003 0.00000 -0.00120 -0.00113 2.10662 A7 2.09322 -0.00010 0.00000 -0.00400 -0.00386 2.08935 A8 1.60694 0.00009 0.00000 0.01741 0.01719 1.62413 A9 2.10393 -0.00002 0.00000 -0.00289 -0.00295 2.10097 A10 1.74403 0.00002 0.00000 -0.00426 -0.00472 1.73932 A11 2.02055 0.00008 0.00000 0.00041 0.00026 2.02081 A12 1.70282 -0.00003 0.00000 0.00322 0.00372 1.70654 A13 1.98209 0.00015 0.00000 -0.00037 -0.00079 1.98129 A14 1.92525 -0.00005 0.00000 -0.00242 -0.00231 1.92294 A15 1.87416 -0.00002 0.00000 -0.00087 -0.00085 1.87331 A16 1.91769 -0.00001 0.00000 0.00273 0.00283 1.92052 A17 1.90612 -0.00010 0.00000 -0.00090 -0.00060 1.90553 A18 1.85351 0.00003 0.00000 0.00191 0.00181 1.85533 A19 1.97840 0.00035 0.00000 0.00521 0.00494 1.98333 A20 1.90567 -0.00017 0.00000 -0.00220 -0.00191 1.90375 A21 1.92204 -0.00016 0.00000 -0.00267 -0.00280 1.91924 A22 1.87127 -0.00004 0.00000 0.00098 0.00104 1.87231 A23 1.92583 -0.00007 0.00000 -0.00240 -0.00228 1.92354 A24 1.85581 0.00008 0.00000 0.00093 0.00088 1.85669 A25 2.08484 -0.00016 0.00000 0.00351 0.00359 2.08842 A26 1.63077 0.00007 0.00000 -0.01854 -0.01880 1.61196 A27 2.10186 -0.00001 0.00000 0.00223 0.00227 2.10413 A28 1.73942 0.00001 0.00000 0.00667 0.00626 1.74568 A29 2.02355 0.00016 0.00000 -0.00088 -0.00102 2.02253 A30 1.70177 -0.00008 0.00000 0.00038 0.00092 1.70269 A31 1.88031 -0.00016 0.00000 -0.00374 -0.00514 1.87517 A32 1.75854 -0.00004 0.00000 -0.02751 -0.02731 1.73123 A33 1.55637 0.00008 0.00000 0.00793 0.00887 1.56524 A34 1.86495 -0.00001 0.00000 0.00369 0.00386 1.86881 A35 2.19683 0.00021 0.00000 0.00393 0.00380 2.20062 A36 2.09780 -0.00015 0.00000 0.00313 0.00293 2.10073 A37 1.86893 -0.00008 0.00000 0.00632 0.00514 1.87407 A38 1.71765 0.00002 0.00000 0.03112 0.03111 1.74876 A39 1.57312 0.00005 0.00000 -0.00900 -0.00802 1.56510 A40 1.86935 -0.00001 0.00000 -0.00327 -0.00337 1.86598 A41 1.67696 -0.00005 0.00000 0.05749 0.05712 1.73408 A42 2.19883 0.00012 0.00000 0.00042 0.00048 2.19931 A43 0.98832 0.00010 0.00000 0.00095 0.00267 0.99099 A44 2.10730 -0.00011 0.00000 -0.00981 -0.01006 2.09724 A45 2.26653 -0.00007 0.00000 -0.04403 -0.04461 2.22192 A46 1.90375 -0.00049 0.00000 -0.00208 -0.00214 1.90162 A47 2.35413 0.00004 0.00000 -0.00119 -0.00117 2.35296 A48 2.02530 0.00046 0.00000 0.00327 0.00329 2.02860 A49 1.90471 -0.00023 0.00000 -0.00288 -0.00303 1.90168 A50 2.35340 -0.00008 0.00000 0.00052 0.00058 2.35398 A51 2.02506 0.00031 0.00000 0.00239 0.00246 2.02752 A52 1.33769 0.00006 0.00000 -0.00785 -0.00827 1.32942 A53 1.88168 0.00074 0.00000 0.00497 0.00494 1.88662 D1 0.00897 -0.00002 0.00000 -0.00657 -0.00654 0.00244 D2 2.98254 0.00001 0.00000 -0.01171 -0.01193 2.97061 D3 -2.96576 -0.00008 0.00000 -0.00408 -0.00383 -2.96959 D4 0.00780 -0.00005 0.00000 -0.00922 -0.00922 -0.00142 D5 0.60593 -0.00012 0.00000 -0.00832 -0.00830 0.59763 D6 -1.19385 -0.00014 0.00000 -0.00575 -0.00508 -1.19893 D7 -2.95276 -0.00010 0.00000 0.00471 0.00491 -2.94784 D8 -2.70333 -0.00004 0.00000 -0.01050 -0.01070 -2.71402 D9 1.78008 -0.00006 0.00000 -0.00793 -0.00748 1.77260 D10 0.02117 -0.00002 0.00000 0.00254 0.00252 0.02369 D11 -0.59543 0.00005 0.00000 -0.00525 -0.00525 -0.60069 D12 1.19703 0.00011 0.00000 -0.00047 -0.00115 1.19588 D13 2.94301 0.00012 0.00000 0.01343 0.01317 2.95618 D14 2.71488 0.00000 0.00000 -0.00034 -0.00010 2.71478 D15 -1.77584 0.00007 0.00000 0.00444 0.00400 -1.77184 D16 -0.02986 0.00008 0.00000 0.01834 0.01833 -0.01153 D17 0.54073 0.00008 0.00000 0.03183 0.03176 0.57250 D18 2.70220 0.00013 0.00000 0.03329 0.03311 2.73531 D19 -1.56842 0.00013 0.00000 0.03381 0.03359 -1.53483 D20 -1.17364 -0.00001 0.00000 0.01487 0.01531 -1.15833 D21 0.98783 0.00004 0.00000 0.01632 0.01666 1.00449 D22 3.00039 0.00004 0.00000 0.01684 0.01714 3.01753 D23 -2.97947 -0.00001 0.00000 0.01334 0.01350 -2.96598 D24 -0.81800 0.00004 0.00000 0.01480 0.01485 -0.80316 D25 1.19456 0.00004 0.00000 0.01531 0.01533 1.20988 D26 -1.09030 -0.00001 0.00000 0.07036 0.07046 -1.01984 D27 -3.02562 0.00002 0.00000 0.06017 0.06029 -2.96534 D28 1.14338 0.00012 0.00000 0.06882 0.06906 1.21244 D29 1.01943 -0.00008 0.00000 0.06956 0.06968 1.08911 D30 -0.91590 -0.00006 0.00000 0.05936 0.05951 -0.85639 D31 -3.03008 0.00004 0.00000 0.06802 0.06828 -2.96180 D32 3.07778 0.00000 0.00000 0.06982 0.06980 -3.13561 D33 1.14245 0.00002 0.00000 0.05962 0.05962 1.20207 D34 -0.97173 0.00012 0.00000 0.06828 0.06840 -0.90333 D35 0.04503 -0.00005 0.00000 -0.04246 -0.04242 0.00261 D36 -2.03969 -0.00010 0.00000 -0.04553 -0.04559 -2.08528 D37 2.21199 -0.00001 0.00000 -0.04385 -0.04395 2.16804 D38 -2.12055 -0.00007 0.00000 -0.04112 -0.04098 -2.16153 D39 2.07792 -0.00013 0.00000 -0.04419 -0.04415 2.03377 D40 0.04642 -0.00004 0.00000 -0.04251 -0.04251 0.00391 D41 2.13611 -0.00005 0.00000 -0.04445 -0.04442 2.09169 D42 0.05140 -0.00010 0.00000 -0.04752 -0.04759 0.00380 D43 -1.98010 -0.00001 0.00000 -0.04583 -0.04596 -2.02606 D44 -0.69196 -0.00006 0.00000 -0.00919 -0.00944 -0.70140 D45 1.50629 0.00008 0.00000 -0.00942 -0.01008 1.49621 D46 -2.71748 -0.00002 0.00000 -0.00799 -0.00828 -2.72575 D47 -0.60832 0.00002 0.00000 0.03307 0.03297 -0.57536 D48 1.12919 0.00007 0.00000 0.01616 0.01550 1.14470 D49 2.93221 0.00004 0.00000 0.01994 0.01965 2.95186 D50 1.49598 0.00000 0.00000 0.03419 0.03434 1.53031 D51 -3.04969 0.00005 0.00000 0.01728 0.01687 -3.03282 D52 -1.24667 0.00001 0.00000 0.02106 0.02102 -1.22565 D53 -2.77323 0.00004 0.00000 0.03459 0.03477 -2.73846 D54 -1.03571 0.00008 0.00000 0.01768 0.01731 -1.01840 D55 0.76731 0.00005 0.00000 0.02146 0.02146 0.78876 D56 0.98065 0.00024 0.00000 0.07442 0.07409 1.05474 D57 2.93109 0.00016 0.00000 0.06569 0.06551 2.99659 D58 -1.24698 0.00002 0.00000 0.06793 0.06772 -1.17926 D59 -1.12521 0.00039 0.00000 0.07399 0.07375 -1.05146 D60 0.82523 0.00031 0.00000 0.06526 0.06516 0.89039 D61 2.93035 0.00017 0.00000 0.06751 0.06737 2.99772 D62 3.09789 0.00024 0.00000 0.07321 0.07304 -3.11225 D63 -1.23485 0.00016 0.00000 0.06448 0.06446 -1.17039 D64 0.87026 0.00002 0.00000 0.06673 0.06667 0.93694 D65 0.06290 -0.00012 0.00000 -0.08243 -0.08234 -0.01944 D66 1.89127 -0.00014 0.00000 -0.04637 -0.04671 1.84456 D67 -1.73601 -0.00018 0.00000 -0.07586 -0.07611 -1.81212 D68 -1.81429 -0.00001 0.00000 -0.05136 -0.05105 -1.86534 D69 0.01408 -0.00003 0.00000 -0.01530 -0.01542 -0.00134 D70 -0.97911 -0.00012 0.00000 -0.03366 -0.03412 -1.01323 D71 2.66999 -0.00007 0.00000 -0.04478 -0.04482 2.62517 D72 1.84787 -0.00005 0.00000 -0.07304 -0.07290 1.77496 D73 -2.60695 -0.00006 0.00000 -0.03697 -0.03727 -2.64422 D74 2.68305 -0.00015 0.00000 -0.05534 -0.05597 2.62708 D75 0.04896 -0.00010 0.00000 -0.06646 -0.06667 -0.01771 D76 -1.96175 0.00016 0.00000 0.02180 0.02296 -1.93879 D77 1.18621 0.00008 0.00000 0.01559 0.01652 1.20273 D78 0.00048 -0.00003 0.00000 0.00775 0.00763 0.00811 D79 -3.13475 -0.00011 0.00000 0.00154 0.00119 -3.13356 D80 2.65694 0.00012 0.00000 0.02822 0.02827 2.68521 D81 -0.47828 0.00005 0.00000 0.02201 0.02183 -0.45646 D82 1.91070 0.00001 0.00000 0.03614 0.03524 1.94594 D83 -1.23318 -0.00002 0.00000 0.03263 0.03186 -1.20132 D84 -0.02429 0.00009 0.00000 0.01820 0.01844 -0.00585 D85 3.11501 0.00006 0.00000 0.01469 0.01506 3.13008 D86 1.47649 0.00006 0.00000 0.09257 0.09243 1.56891 D87 -1.66739 0.00003 0.00000 0.08906 0.08905 -1.57835 D88 -2.71086 0.00005 0.00000 0.04253 0.04240 -2.66846 D89 0.42844 0.00002 0.00000 0.03902 0.03902 0.46747 D90 -1.29286 0.00006 0.00000 0.05346 0.05422 -1.23865 D91 3.13155 0.00004 0.00000 0.09514 0.09515 -3.05649 D92 1.31082 0.00009 0.00000 0.08751 0.08610 1.39692 D93 0.02448 -0.00010 0.00000 -0.01313 -0.01354 0.01095 D94 -3.11531 -0.00008 0.00000 -0.01035 -0.01086 -3.12616 D95 -0.01569 0.00008 0.00000 0.00358 0.00390 -0.01179 D96 3.12088 0.00014 0.00000 0.00847 0.00898 3.12986 Item Value Threshold Converged? Maximum Force 0.001292 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.191152 0.001800 NO RMS Displacement 0.046826 0.001200 NO Predicted change in Energy=-1.996872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130107 -1.493509 1.317374 2 6 0 0.167317 -0.096082 1.310942 3 6 0 1.407292 0.527348 1.169215 4 6 0 2.619113 -0.095906 1.768043 5 6 0 2.577678 -1.615268 1.778259 6 6 0 1.335772 -2.182532 1.184638 7 6 0 1.577036 -1.543954 -0.878762 8 6 0 1.634744 -0.132773 -0.881120 9 6 0 3.053955 0.241896 -1.122491 10 6 0 2.957171 -2.037294 -1.119998 11 1 0 -0.830885 -2.026148 1.263974 12 1 0 -0.763961 0.486005 1.251064 13 1 0 1.467784 1.612149 0.984226 14 1 0 3.542177 0.260629 1.234831 15 1 0 2.700828 0.278743 2.825800 16 1 0 1.342851 -3.269414 1.001780 17 1 0 2.635308 -1.977590 2.841964 18 1 0 3.481209 -2.026925 1.254156 19 1 0 0.829676 0.542826 -1.181362 20 1 0 0.715390 -2.153269 -1.161688 21 8 0 3.821606 -0.932503 -1.252495 22 8 0 3.472050 -3.138566 -1.221996 23 8 0 3.658917 1.296643 -1.230716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397937 0.000000 3 C 2.395207 1.395094 0.000000 4 C 2.889905 2.494042 1.488473 0.000000 5 C 2.493561 2.887239 2.516256 1.519961 0.000000 6 C 1.394991 2.394684 2.710868 2.518200 1.488793 7 C 2.630430 2.979672 2.917759 3.191918 2.840094 8 C 2.991474 2.638147 2.165957 2.826377 3.187352 9 C 4.184909 3.790581 2.836353 2.942513 3.477104 10 C 3.772105 4.178643 3.770943 3.496291 2.953306 11 H 1.100027 2.173423 3.396875 3.985274 3.471543 12 H 2.173069 1.099859 2.173188 3.471466 3.982441 13 H 3.397864 2.171637 1.102122 2.203946 3.504080 14 H 3.837451 3.394512 2.152482 1.124045 2.178202 15 H 3.467684 2.975561 2.116439 1.125118 2.167899 16 H 2.173519 3.398161 3.800999 3.505304 2.205429 17 H 2.972329 3.460503 3.252818 2.166634 1.125196 18 H 3.393879 3.835787 3.291301 2.176264 1.122726 19 H 3.298445 2.656783 2.420556 3.508426 4.058600 20 H 2.631271 3.262867 3.619053 4.054654 3.521483 21 O 4.532783 4.541435 3.718166 3.357012 3.346490 22 O 4.508126 5.156912 4.839426 4.350358 3.481647 23 O 5.170127 4.537728 3.379541 3.465969 4.324608 6 7 8 9 10 6 C 0.000000 7 C 2.173387 0.000000 8 C 2.925449 1.412362 0.000000 9 C 3.762028 2.330227 1.487548 0.000000 10 C 2.821591 1.485379 2.330896 2.281246 0.000000 11 H 2.173741 3.259127 3.776986 5.092271 4.475803 12 H 3.396230 3.759941 3.268467 4.502203 5.082892 13 H 3.802262 3.666558 2.559716 2.971833 4.468162 14 H 3.292381 3.403758 2.875815 2.407421 3.341841 15 H 3.258016 4.278892 3.879064 3.964222 4.582473 16 H 1.102179 2.562907 3.670018 4.446314 2.937020 17 H 2.116016 3.892529 4.273855 4.562706 3.975463 18 H 2.152196 2.899738 3.399508 3.313390 2.431323 19 H 3.644402 2.237132 1.093029 2.245316 3.344700 20 H 2.427133 1.092586 2.237484 3.347722 2.245165 21 O 3.698859 2.356192 2.357934 1.409043 1.409031 22 O 3.357018 2.500335 3.539305 3.407672 1.219960 23 O 4.830693 3.539363 2.502543 1.220730 3.408789 11 12 13 14 15 11 H 0.000000 12 H 2.513078 0.000000 13 H 4.312695 2.513978 0.000000 14 H 4.934963 4.312061 2.488476 0.000000 15 H 4.497201 3.811497 2.586458 1.799827 0.000000 16 H 2.517853 4.313232 4.883193 4.165639 4.214329 17 H 3.808792 4.489464 4.207199 2.900847 2.257342 18 H 4.312105 4.933183 4.167686 2.288448 2.897441 19 H 3.916217 2.908539 2.498081 3.643526 4.430383 20 H 2.879403 3.869834 4.398797 4.422773 5.075106 21 O 5.401328 5.413630 4.125368 2.772803 4.399518 22 O 5.092422 6.098961 5.608368 4.194692 5.353264 23 O 6.117412 5.135972 3.131546 2.676915 4.290615 16 17 18 19 20 16 H 0.000000 17 H 2.593363 0.000000 18 H 2.485970 1.799755 0.000000 19 H 4.422966 5.079365 4.423347 0.000000 20 H 2.513977 4.443666 3.674509 2.698587 0.000000 21 O 4.084989 4.389090 2.756253 3.336660 3.338726 22 O 3.081524 4.308570 2.714251 4.531714 2.928074 23 O 5.585434 5.324951 4.153586 2.928358 4.535527 21 22 23 21 O 0.000000 22 O 2.233793 0.000000 23 O 2.235181 4.439153 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.300397 0.717110 -0.656504 2 6 0 2.309903 -0.680657 -0.676139 3 6 0 1.378743 -1.355031 0.114082 4 6 0 0.972933 -0.782633 1.426800 5 6 0 0.965620 0.737139 1.449633 6 6 0 1.362030 1.355482 0.154636 7 6 0 -0.293011 0.707455 -1.096167 8 6 0 -0.294108 -0.704905 -1.098466 9 6 0 -1.427339 -1.138174 -0.237732 10 6 0 -1.424089 1.143070 -0.237532 11 1 0 2.901299 1.289190 -1.378794 12 1 0 2.917383 -1.223576 -1.414988 13 1 0 1.232974 -2.441406 -0.000865 14 1 0 -0.036011 -1.177181 1.726539 15 1 0 1.701233 -1.160361 2.196729 16 1 0 1.192728 2.441134 0.068062 17 1 0 1.693816 1.096747 2.228400 18 1 0 -0.045104 1.110932 1.764641 19 1 0 0.054248 -1.346492 -1.911932 20 1 0 0.070183 1.352022 -1.900137 21 8 0 -2.078895 0.003342 0.270027 22 8 0 -1.880803 2.222016 0.102456 23 8 0 -1.888953 -2.217127 0.098352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198408 0.8810191 0.6752519 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5751253319 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999697 -0.020493 -0.000616 -0.013622 Ang= -2.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.503685858631E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9989 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 0.000112475 0.001260223 -0.000065660 2 6 -0.000058699 -0.001414789 -0.000518076 3 6 -0.001130184 0.000268378 -0.000413032 4 6 0.000610716 0.000873863 -0.000179910 5 6 0.000146624 -0.000822345 0.000074536 6 6 -0.001269253 0.000437620 -0.000739278 7 6 -0.001687869 0.001631809 0.000770291 8 6 -0.001417788 -0.001464597 0.000275387 9 6 0.000030718 0.000180498 -0.000310855 10 6 0.000184227 0.000889333 0.000235868 11 1 0.000350414 0.000324385 0.000109301 12 1 0.000207373 -0.000284283 0.000239817 13 1 -0.000016196 0.000141697 -0.000284211 14 1 0.000221784 0.000085141 0.000135366 15 1 0.000138827 0.000275946 0.000701439 16 1 -0.000099907 -0.000019585 -0.000007130 17 1 0.000136251 -0.000453870 0.000672703 18 1 0.000726095 -0.000476290 -0.000492051 19 1 -0.000095643 -0.000371542 0.000231170 20 1 -0.000126088 0.000320661 -0.000097459 21 8 0.002209287 0.000434599 -0.000138841 22 8 0.000792961 -0.001224516 -0.000242247 23 8 0.000033874 -0.000592336 0.000042873 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209287 RMS 0.000678805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001994513 RMS 0.000387907 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 32 34 38 39 40 42 43 44 45 46 47 48 49 50 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06962 0.00152 0.00317 0.00577 0.00757 Eigenvalues --- 0.01242 0.01570 0.01814 0.01915 0.02270 Eigenvalues --- 0.02487 0.02907 0.03144 0.03407 0.03834 Eigenvalues --- 0.03933 0.04262 0.04726 0.04928 0.05619 Eigenvalues --- 0.05832 0.06266 0.06917 0.07136 0.07287 Eigenvalues --- 0.08059 0.08343 0.08954 0.09031 0.10284 Eigenvalues --- 0.10760 0.11184 0.11564 0.13940 0.15715 Eigenvalues --- 0.16040 0.18709 0.22595 0.24953 0.25563 Eigenvalues --- 0.27679 0.29899 0.30770 0.31385 0.31429 Eigenvalues --- 0.31911 0.32561 0.32755 0.32941 0.33337 Eigenvalues --- 0.33568 0.34108 0.34202 0.34532 0.35095 Eigenvalues --- 0.37753 0.41346 0.43731 0.49992 0.55865 Eigenvalues --- 0.62048 0.97302 1.025031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D89 D8 1 0.50682 0.48733 0.16132 -0.15302 -0.14556 D73 R17 D5 D74 D14 1 -0.14036 -0.13662 -0.13308 -0.12897 0.12833 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03512 0.10875 -0.00041 -0.06962 2 R2 0.05598 -0.11088 -0.00007 0.00152 3 R3 -0.00300 0.00334 0.00026 0.00317 4 R4 0.05494 -0.10860 0.00007 0.00577 5 R5 -0.00295 0.00138 -0.00009 0.00757 6 R6 0.03287 -0.02818 0.00000 0.01242 7 R7 -0.35134 0.50682 -0.00004 0.01570 8 R8 0.00738 -0.00339 0.00015 0.01814 9 R9 0.00568 -0.00163 -0.00008 0.01915 10 R10 0.01287 -0.00290 -0.00002 0.02270 11 R11 -0.00235 0.00165 0.00002 0.02487 12 R12 0.02828 -0.02462 0.00013 0.02907 13 R13 -0.00280 0.00515 0.00002 0.03144 14 R14 -0.00101 -0.00812 -0.00003 0.03407 15 R15 -0.33833 0.48733 -0.00010 0.03834 16 R16 0.00738 -0.00398 0.00004 0.03933 17 R17 0.07217 -0.13662 -0.00014 0.04262 18 R18 0.00531 -0.00342 -0.00010 0.04726 19 R19 0.01443 -0.00690 0.00002 0.04928 20 R20 0.00320 -0.02032 -0.00002 0.05619 21 R21 0.18401 0.12779 -0.00007 0.05832 22 R22 0.01430 -0.01235 0.00017 0.06266 23 R23 -0.00189 -0.01415 -0.00002 0.06917 24 R24 0.00105 -0.01428 0.00018 0.07136 25 R25 -0.00092 -0.02261 -0.00020 0.07287 26 R26 0.00123 -0.01397 0.00009 0.08059 27 A1 -0.01798 0.01051 -0.00015 0.08343 28 A2 0.02797 -0.03116 0.00014 0.08954 29 A3 -0.00583 0.01924 0.00025 0.09031 30 A4 -0.01898 0.01586 -0.00012 0.10284 31 A5 0.02829 -0.03467 -0.00039 0.10760 32 A6 -0.00489 0.01800 -0.00018 0.11184 33 A7 -0.04189 0.03521 0.00004 0.11564 34 A8 0.02891 -0.02137 0.00015 0.13940 35 A9 -0.01866 0.01434 -0.00003 0.15715 36 A10 0.09772 -0.07102 0.00035 0.16040 37 A11 -0.00594 0.00436 0.00049 0.18709 38 A12 0.03931 -0.04219 -0.00102 0.22595 39 A13 -0.02699 0.01856 0.00013 0.24953 40 A14 0.01010 0.02291 -0.00105 0.25563 41 A15 0.00569 -0.03017 0.00118 0.27679 42 A16 0.00701 0.00981 -0.00023 0.29899 43 A17 0.00785 -0.01674 -0.00025 0.30770 44 A18 -0.00217 -0.00764 -0.00011 0.31385 45 A19 -0.01139 0.01617 0.00037 0.31429 46 A20 0.00401 -0.02397 0.00128 0.31911 47 A21 0.00168 0.01207 -0.00093 0.32561 48 A22 0.00376 -0.01873 0.00020 0.32755 49 A23 -0.00212 0.00199 0.00061 0.32941 50 A24 0.00530 0.01098 0.00032 0.33337 51 A25 -0.04175 0.03878 -0.00012 0.33568 52 A26 0.04736 -0.03916 -0.00028 0.34108 53 A27 -0.01765 0.00840 -0.00101 0.34202 54 A28 0.08380 -0.07753 0.00130 0.34532 55 A29 -0.00349 0.01460 -0.00268 0.35095 56 A30 0.02941 -0.04192 0.00146 0.37753 57 A31 -0.01536 0.01921 -0.00019 0.41346 58 A32 0.03321 -0.05217 -0.00168 0.43731 59 A33 0.14957 -0.09682 0.00035 0.49992 60 A34 -0.01457 0.01449 0.00035 0.55865 61 A35 -0.04970 0.04419 -0.00077 0.62048 62 A36 -0.02499 0.00796 -0.00137 0.97302 63 A37 0.03221 -0.04333 0.00079 1.02503 64 A38 0.00638 -0.03236 0.000001000.00000 65 A39 0.12957 -0.07876 0.000001000.00000 66 A40 -0.00886 0.01852 0.000001000.00000 67 A41 0.00887 -0.00780 0.000001000.00000 68 A42 -0.06376 0.04361 0.000001000.00000 69 A43 0.02068 -0.00906 0.000001000.00000 70 A44 -0.01990 0.01991 0.000001000.00000 71 A45 0.12035 -0.10198 0.000001000.00000 72 A46 0.00612 -0.00683 0.000001000.00000 73 A47 0.00267 0.00397 0.000001000.00000 74 A48 -0.00880 0.00274 0.000001000.00000 75 A49 0.00841 -0.00944 0.000001000.00000 76 A50 0.00134 0.00184 0.000001000.00000 77 A51 -0.00975 0.00760 0.000001000.00000 78 A52 -0.11570 0.06973 0.000001000.00000 79 A53 0.00897 -0.01607 0.000001000.00000 80 D1 -0.01256 0.01347 0.000001000.00000 81 D2 0.01530 0.01020 0.000001000.00000 82 D3 -0.03933 0.02081 0.000001000.00000 83 D4 -0.01147 0.01754 0.000001000.00000 84 D5 0.14627 -0.13308 0.000001000.00000 85 D6 0.02786 -0.02633 0.000001000.00000 86 D7 -0.03272 0.04529 0.000001000.00000 87 D8 0.17654 -0.14556 0.000001000.00000 88 D9 0.05813 -0.03880 0.000001000.00000 89 D10 -0.00245 0.03282 0.000001000.00000 90 D11 -0.15043 0.11960 0.000001000.00000 91 D12 -0.02696 0.03054 0.000001000.00000 92 D13 0.03352 -0.02946 0.000001000.00000 93 D14 -0.18179 0.12833 0.000001000.00000 94 D15 -0.05832 0.03927 0.000001000.00000 95 D16 0.00216 -0.02073 0.000001000.00000 96 D17 0.16821 -0.12553 0.000001000.00000 97 D18 0.16538 -0.08130 0.000001000.00000 98 D19 0.17120 -0.09518 0.000001000.00000 99 D20 0.08597 -0.06659 0.000001000.00000 100 D21 0.08313 -0.02236 0.000001000.00000 101 D22 0.08896 -0.03624 0.000001000.00000 102 D23 -0.01002 0.01880 0.000001000.00000 103 D24 -0.01285 0.06303 0.000001000.00000 104 D25 -0.00703 0.04915 0.000001000.00000 105 D26 -0.01225 0.00493 0.000001000.00000 106 D27 -0.01534 0.01155 0.000001000.00000 107 D28 -0.02231 0.01065 0.000001000.00000 108 D29 -0.03264 0.02457 0.000001000.00000 109 D30 -0.03574 0.03118 0.000001000.00000 110 D31 -0.04270 0.03028 0.000001000.00000 111 D32 -0.00449 0.00054 0.000001000.00000 112 D33 -0.00759 0.00715 0.000001000.00000 113 D34 -0.01455 0.00626 0.000001000.00000 114 D35 -0.03594 0.01029 0.000001000.00000 115 D36 -0.03615 0.04037 0.000001000.00000 116 D37 -0.04580 0.03413 0.000001000.00000 117 D38 -0.03483 -0.04099 0.000001000.00000 118 D39 -0.03504 -0.01091 0.000001000.00000 119 D40 -0.04469 -0.01715 0.000001000.00000 120 D41 -0.04073 -0.02767 0.000001000.00000 121 D42 -0.04094 0.00242 0.000001000.00000 122 D43 -0.05059 -0.00383 0.000001000.00000 123 D44 0.04645 -0.06843 0.000001000.00000 124 D45 0.02407 -0.02115 0.000001000.00000 125 D46 0.03584 -0.04021 0.000001000.00000 126 D47 -0.11456 0.11299 0.000001000.00000 127 D48 -0.01920 0.03030 0.000001000.00000 128 D49 0.05899 -0.05559 0.000001000.00000 129 D50 -0.11399 0.07995 0.000001000.00000 130 D51 -0.01863 -0.00274 0.000001000.00000 131 D52 0.05956 -0.08862 0.000001000.00000 132 D53 -0.10672 0.08360 0.000001000.00000 133 D54 -0.01136 0.00091 0.000001000.00000 134 D55 0.06683 -0.08498 0.000001000.00000 135 D56 -0.00689 0.00673 0.000001000.00000 136 D57 -0.01401 0.00733 0.000001000.00000 137 D58 -0.00878 -0.00718 0.000001000.00000 138 D59 0.01231 -0.01226 0.000001000.00000 139 D60 0.00518 -0.01166 0.000001000.00000 140 D61 0.01041 -0.02616 0.000001000.00000 141 D62 -0.01252 0.00282 0.000001000.00000 142 D63 -0.01964 0.00342 0.000001000.00000 143 D64 -0.01441 -0.01108 0.000001000.00000 144 D65 0.00853 -0.00233 0.000001000.00000 145 D66 0.02528 -0.04886 0.000001000.00000 146 D67 -0.15890 0.11646 0.000001000.00000 147 D68 -0.01654 0.04253 0.000001000.00000 148 D69 0.00021 -0.00401 0.000001000.00000 149 D70 -0.02363 0.00737 0.000001000.00000 150 D71 -0.18397 0.16132 0.000001000.00000 151 D72 0.17065 -0.09382 0.000001000.00000 152 D73 0.18741 -0.14036 0.000001000.00000 153 D74 0.16356 -0.12897 0.000001000.00000 154 D75 0.00323 0.02497 0.000001000.00000 155 D76 0.00420 -0.03293 0.000001000.00000 156 D77 0.00841 -0.02863 0.000001000.00000 157 D78 -0.00371 -0.02833 0.000001000.00000 158 D79 0.00050 -0.02403 0.000001000.00000 159 D80 -0.18674 0.11091 0.000001000.00000 160 D81 -0.18253 0.11521 0.000001000.00000 161 D82 0.03829 -0.01929 0.000001000.00000 162 D83 0.03311 -0.04530 0.000001000.00000 163 D84 0.00336 0.03511 0.000001000.00000 164 D85 -0.00181 0.00911 0.000001000.00000 165 D86 0.02631 0.01067 0.000001000.00000 166 D87 0.02114 -0.01534 0.000001000.00000 167 D88 0.19039 -0.12702 0.000001000.00000 168 D89 0.18522 -0.15302 0.000001000.00000 169 D90 -0.00534 0.02819 0.000001000.00000 170 D91 0.01077 0.00116 0.000001000.00000 171 D92 0.08205 -0.06853 0.000001000.00000 172 D93 -0.00560 -0.05307 0.000001000.00000 173 D94 -0.00154 -0.03252 0.000001000.00000 174 D95 0.00569 0.05063 0.000001000.00000 175 D96 0.00237 0.04724 0.000001000.00000 RFO step: Lambda0=2.456050368D-06 Lambda=-1.04393529D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00919385 RMS(Int)= 0.00003729 Iteration 2 RMS(Cart)= 0.00004806 RMS(Int)= 0.00001649 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64172 -0.00147 0.00000 -0.00242 -0.00241 2.63930 R2 2.63615 -0.00026 0.00000 -0.00142 -0.00143 2.63472 R3 2.07875 -0.00047 0.00000 -0.00109 -0.00109 2.07766 R4 2.63635 -0.00013 0.00000 -0.00138 -0.00137 2.63498 R5 2.07843 -0.00034 0.00000 -0.00078 -0.00078 2.07765 R6 2.81281 0.00088 0.00000 0.00271 0.00273 2.81554 R7 4.09307 -0.00040 0.00000 0.00636 0.00636 4.09942 R8 2.08271 0.00019 0.00000 0.00034 0.00034 2.08305 R9 2.87231 0.00118 0.00000 0.00431 0.00432 2.87663 R10 2.12414 -0.00005 0.00000 0.00004 0.00006 2.12420 R11 2.12616 0.00076 0.00000 0.00214 0.00214 2.12831 R12 2.81341 0.00062 0.00000 0.00196 0.00198 2.81539 R13 2.12631 0.00079 0.00000 0.00204 0.00204 2.12835 R14 2.12164 0.00099 0.00000 0.00258 0.00258 2.12422 R15 4.10711 -0.00043 0.00000 -0.00333 -0.00333 4.10377 R16 2.08282 0.00002 0.00000 0.00012 0.00012 2.08294 R17 2.66898 -0.00181 0.00000 -0.00461 -0.00462 2.66436 R18 2.80696 0.00199 0.00000 0.00556 0.00556 2.81252 R19 2.06469 -0.00005 0.00000 -0.00007 -0.00007 2.06462 R20 2.81106 0.00111 0.00000 0.00164 0.00164 2.81270 R21 5.43450 0.00034 0.00000 0.02332 0.02330 5.45780 R22 2.06553 -0.00022 0.00000 -0.00086 -0.00086 2.06467 R23 2.66271 0.00042 0.00000 0.00100 0.00100 2.66371 R24 2.30684 -0.00050 0.00000 -0.00044 -0.00044 2.30641 R25 2.66268 0.00086 0.00000 0.00126 0.00126 2.66394 R26 2.30539 0.00146 0.00000 0.00119 0.00119 2.30658 A1 2.06043 0.00031 0.00000 0.00114 0.00113 2.06156 A2 2.10257 -0.00031 0.00000 -0.00139 -0.00139 2.10118 A3 2.10745 -0.00002 0.00000 0.00037 0.00037 2.10782 A4 2.06103 0.00021 0.00000 0.00055 0.00054 2.06158 A5 2.10222 -0.00027 0.00000 -0.00107 -0.00107 2.10114 A6 2.10662 0.00006 0.00000 0.00112 0.00112 2.10774 A7 2.08935 0.00006 0.00000 -0.00018 -0.00017 2.08919 A8 1.62413 -0.00013 0.00000 -0.00479 -0.00479 1.61934 A9 2.10097 0.00007 0.00000 0.00128 0.00126 2.10223 A10 1.73932 -0.00006 0.00000 0.00256 0.00254 1.74185 A11 2.02081 -0.00007 0.00000 0.00116 0.00116 2.02197 A12 1.70654 0.00005 0.00000 -0.00331 -0.00328 1.70326 A13 1.98129 -0.00029 0.00000 -0.00020 -0.00022 1.98108 A14 1.92294 0.00005 0.00000 0.00135 0.00135 1.92429 A15 1.87331 0.00013 0.00000 -0.00026 -0.00026 1.87305 A16 1.92052 0.00006 0.00000 -0.00028 -0.00028 1.92024 A17 1.90553 0.00011 0.00000 -0.00013 -0.00012 1.90541 A18 1.85533 -0.00005 0.00000 -0.00051 -0.00052 1.85481 A19 1.98333 -0.00057 0.00000 -0.00212 -0.00213 1.98120 A20 1.90375 0.00025 0.00000 0.00130 0.00132 1.90507 A21 1.91924 0.00028 0.00000 0.00136 0.00135 1.92059 A22 1.87231 0.00013 0.00000 0.00052 0.00052 1.87283 A23 1.92354 0.00007 0.00000 0.00037 0.00038 1.92392 A24 1.85669 -0.00014 0.00000 -0.00142 -0.00142 1.85527 A25 2.08842 0.00027 0.00000 0.00105 0.00106 2.08949 A26 1.61196 -0.00013 0.00000 0.00533 0.00532 1.61728 A27 2.10413 0.00003 0.00000 -0.00118 -0.00119 2.10295 A28 1.74568 0.00001 0.00000 -0.00412 -0.00415 1.74154 A29 2.02253 -0.00029 0.00000 -0.00045 -0.00046 2.02208 A30 1.70269 0.00011 0.00000 0.00011 0.00014 1.70283 A31 1.87517 0.00024 0.00000 0.00050 0.00044 1.87560 A32 1.73123 -0.00003 0.00000 0.00605 0.00606 1.73729 A33 1.56524 -0.00008 0.00000 -0.00171 -0.00167 1.56357 A34 1.86881 -0.00004 0.00000 -0.00139 -0.00139 1.86742 A35 2.20062 -0.00036 0.00000 -0.00171 -0.00171 2.19891 A36 2.10073 0.00035 0.00000 0.00110 0.00109 2.10181 A37 1.87407 0.00018 0.00000 0.00076 0.00070 1.87477 A38 1.74876 -0.00002 0.00000 -0.00877 -0.00876 1.74000 A39 1.56510 -0.00010 0.00000 0.00017 0.00022 1.56531 A40 1.86598 0.00007 0.00000 0.00102 0.00101 1.86699 A41 1.73408 0.00020 0.00000 -0.00906 -0.00907 1.72501 A42 2.19931 -0.00028 0.00000 -0.00075 -0.00075 2.19856 A43 0.99099 -0.00017 0.00000 -0.00119 -0.00113 0.98985 A44 2.09724 0.00019 0.00000 0.00354 0.00353 2.10076 A45 2.22192 0.00009 0.00000 0.00609 0.00605 2.22797 A46 1.90162 0.00079 0.00000 0.00203 0.00203 1.90364 A47 2.35296 -0.00003 0.00000 0.00039 0.00039 2.35335 A48 2.02860 -0.00077 0.00000 -0.00240 -0.00240 2.02619 A49 1.90168 0.00035 0.00000 0.00172 0.00171 1.90339 A50 2.35398 0.00007 0.00000 -0.00035 -0.00035 2.35363 A51 2.02752 -0.00042 0.00000 -0.00136 -0.00136 2.02616 A52 1.32942 -0.00009 0.00000 -0.00422 -0.00424 1.32519 A53 1.88662 -0.00118 0.00000 -0.00343 -0.00343 1.88319 D1 0.00244 -0.00001 0.00000 -0.00222 -0.00223 0.00021 D2 2.97061 -0.00003 0.00000 0.00177 0.00175 2.97236 D3 -2.96959 0.00008 0.00000 -0.00301 -0.00299 -2.97258 D4 -0.00142 0.00006 0.00000 0.00099 0.00098 -0.00044 D5 0.59763 0.00023 0.00000 0.00141 0.00142 0.59904 D6 -1.19893 0.00025 0.00000 0.00286 0.00289 -1.19604 D7 -2.94784 0.00019 0.00000 -0.00033 -0.00032 -2.94816 D8 -2.71402 0.00011 0.00000 0.00202 0.00201 -2.71201 D9 1.77260 0.00013 0.00000 0.00347 0.00348 1.77609 D10 0.02369 0.00007 0.00000 0.00027 0.00027 0.02396 D11 -0.60069 -0.00008 0.00000 0.00103 0.00102 -0.59966 D12 1.19588 -0.00021 0.00000 0.00112 0.00109 1.19697 D13 2.95618 -0.00022 0.00000 -0.00544 -0.00546 2.95073 D14 2.71478 -0.00003 0.00000 -0.00275 -0.00274 2.71204 D15 -1.77184 -0.00016 0.00000 -0.00265 -0.00268 -1.77452 D16 -0.01153 -0.00017 0.00000 -0.00922 -0.00922 -0.02075 D17 0.57250 -0.00007 0.00000 0.00152 0.00152 0.57402 D18 2.73531 -0.00017 0.00000 0.00204 0.00204 2.73736 D19 -1.53483 -0.00013 0.00000 0.00199 0.00198 -1.53285 D20 -1.15833 0.00010 0.00000 0.00567 0.00569 -1.15264 D21 1.00449 0.00001 0.00000 0.00619 0.00621 1.01070 D22 3.01753 0.00005 0.00000 0.00614 0.00615 3.02368 D23 -2.96598 0.00009 0.00000 0.00775 0.00776 -2.95822 D24 -0.80316 0.00000 0.00000 0.00828 0.00828 -0.79488 D25 1.20988 0.00004 0.00000 0.00822 0.00822 1.21810 D26 -1.01984 0.00026 0.00000 -0.01433 -0.01434 -1.03417 D27 -2.96534 0.00014 0.00000 -0.01212 -0.01211 -2.97745 D28 1.21244 -0.00003 0.00000 -0.01489 -0.01489 1.19755 D29 1.08911 0.00028 0.00000 -0.01520 -0.01520 1.07391 D30 -0.85639 0.00015 0.00000 -0.01298 -0.01297 -0.86936 D31 -2.96180 -0.00001 0.00000 -0.01575 -0.01576 -2.97755 D32 -3.13561 0.00021 0.00000 -0.01424 -0.01425 3.13333 D33 1.20207 0.00008 0.00000 -0.01202 -0.01202 1.19005 D34 -0.90333 -0.00008 0.00000 -0.01480 -0.01480 -0.91814 D35 0.00261 -0.00004 0.00000 -0.00326 -0.00325 -0.00065 D36 -2.08528 -0.00001 0.00000 -0.00345 -0.00346 -2.08873 D37 2.16804 -0.00014 0.00000 -0.00327 -0.00327 2.16477 D38 -2.16153 0.00006 0.00000 -0.00466 -0.00466 -2.16619 D39 2.03377 0.00009 0.00000 -0.00486 -0.00486 2.02891 D40 0.00391 -0.00004 0.00000 -0.00468 -0.00468 -0.00077 D41 2.09169 0.00002 0.00000 -0.00381 -0.00381 2.08788 D42 0.00380 0.00005 0.00000 -0.00401 -0.00401 -0.00021 D43 -2.02606 -0.00008 0.00000 -0.00383 -0.00383 -2.02990 D44 -0.70140 0.00010 0.00000 -0.00152 -0.00153 -0.70293 D45 1.49621 -0.00019 0.00000 -0.00102 -0.00104 1.49517 D46 -2.72575 -0.00005 0.00000 -0.00161 -0.00162 -2.72737 D47 -0.57536 0.00005 0.00000 0.00239 0.00239 -0.57297 D48 1.14470 -0.00002 0.00000 0.00648 0.00645 1.15115 D49 2.95186 0.00003 0.00000 0.00424 0.00423 2.95609 D50 1.53031 0.00011 0.00000 0.00307 0.00308 1.53339 D51 -3.03282 0.00003 0.00000 0.00716 0.00714 -3.02568 D52 -1.22565 0.00008 0.00000 0.00492 0.00492 -1.22073 D53 -2.73846 0.00005 0.00000 0.00188 0.00188 -2.73657 D54 -1.01840 -0.00002 0.00000 0.00597 0.00594 -1.01246 D55 0.78876 0.00002 0.00000 0.00373 0.00372 0.79249 D56 1.05474 -0.00029 0.00000 -0.01654 -0.01655 1.03819 D57 2.99659 -0.00028 0.00000 -0.01550 -0.01550 2.98109 D58 -1.17926 0.00006 0.00000 -0.01415 -0.01416 -1.19342 D59 -1.05146 -0.00054 0.00000 -0.01822 -0.01822 -1.06968 D60 0.89039 -0.00052 0.00000 -0.01717 -0.01717 0.87322 D61 2.99772 -0.00018 0.00000 -0.01582 -0.01583 2.98189 D62 -3.11225 -0.00027 0.00000 -0.01677 -0.01677 -3.12902 D63 -1.17039 -0.00025 0.00000 -0.01572 -0.01572 -1.18611 D64 0.93694 0.00009 0.00000 -0.01438 -0.01438 0.92256 D65 -0.01944 0.00001 0.00000 0.01719 0.01719 -0.00225 D66 1.84456 0.00009 0.00000 0.00805 0.00804 1.85261 D67 -1.81212 0.00013 0.00000 0.01671 0.01670 -1.79542 D68 -1.86534 -0.00004 0.00000 0.01076 0.01077 -1.85457 D69 -0.00134 0.00004 0.00000 0.00162 0.00162 0.00028 D70 -1.01323 0.00017 0.00000 0.00517 0.00515 -1.00808 D71 2.62517 0.00008 0.00000 0.01028 0.01027 2.63544 D72 1.77496 -0.00007 0.00000 0.01449 0.01449 1.78946 D73 -2.64422 0.00001 0.00000 0.00535 0.00534 -2.63888 D74 2.62708 0.00013 0.00000 0.00891 0.00888 2.63595 D75 -0.01771 0.00005 0.00000 0.01401 0.01400 -0.00371 D76 -1.93879 -0.00017 0.00000 -0.00099 -0.00094 -1.93972 D77 1.20273 -0.00009 0.00000 0.00218 0.00222 1.20496 D78 0.00811 0.00006 0.00000 0.00152 0.00152 0.00963 D79 -3.13356 0.00014 0.00000 0.00469 0.00468 -3.12888 D80 2.68521 -0.00014 0.00000 -0.00286 -0.00286 2.68235 D81 -0.45646 -0.00006 0.00000 0.00031 0.00030 -0.45616 D82 1.94594 0.00008 0.00000 -0.00661 -0.00666 1.93928 D83 -1.20132 0.00013 0.00000 -0.00458 -0.00462 -1.20593 D84 -0.00585 -0.00013 0.00000 -0.00426 -0.00425 -0.01010 D85 3.13008 -0.00008 0.00000 -0.00222 -0.00220 3.12787 D86 1.56891 0.00002 0.00000 -0.01645 -0.01645 1.55246 D87 -1.57835 0.00007 0.00000 -0.01442 -0.01441 -1.59276 D88 -2.66846 -0.00001 0.00000 -0.01085 -0.01087 -2.67933 D89 0.46747 0.00004 0.00000 -0.00882 -0.00882 0.45864 D90 -1.23865 0.00004 0.00000 -0.00699 -0.00698 -1.24562 D91 -3.05649 0.00008 0.00000 -0.01395 -0.01395 -3.07044 D92 1.39692 -0.00002 0.00000 -0.01508 -0.01513 1.38179 D93 0.01095 0.00016 0.00000 0.00519 0.00517 0.01612 D94 -3.12616 0.00012 0.00000 0.00358 0.00355 -3.12262 D95 -0.01179 -0.00014 0.00000 -0.00417 -0.00416 -0.01594 D96 3.12986 -0.00020 0.00000 -0.00667 -0.00665 3.12322 Item Value Threshold Converged? Maximum Force 0.001995 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.042059 0.001800 NO RMS Displacement 0.009200 0.001200 NO Predicted change in Energy=-5.144826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126758 -1.485817 1.318442 2 6 0 0.170334 -0.089861 1.310254 3 6 0 1.412234 0.528059 1.168391 4 6 0 2.622506 -0.100833 1.768054 5 6 0 2.575111 -1.622316 1.776648 6 6 0 1.327578 -2.181517 1.184555 7 6 0 1.581648 -1.548435 -0.877143 8 6 0 1.627981 -0.139299 -0.884420 9 6 0 3.044775 0.247546 -1.126148 10 6 0 2.969660 -2.030557 -1.113945 11 1 0 -0.837029 -2.012475 1.268104 12 1 0 -0.758742 0.495220 1.252982 13 1 0 1.478440 1.611588 0.976950 14 1 0 3.548177 0.252386 1.237090 15 1 0 2.704408 0.272652 2.827414 16 1 0 1.326819 -3.268780 1.003447 17 1 0 2.634227 -1.987848 2.840317 18 1 0 3.476289 -2.038794 1.249386 19 1 0 0.815059 0.527967 -1.180451 20 1 0 0.725693 -2.164131 -1.163367 21 8 0 3.826626 -0.919123 -1.246516 22 8 0 3.494306 -3.127995 -1.215013 23 8 0 3.640278 1.306871 -1.239394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396660 0.000000 3 C 2.393879 1.394369 0.000000 4 C 2.889479 2.494565 1.489920 0.000000 5 C 2.494598 2.889446 2.519201 1.522245 0.000000 6 C 1.394236 2.393750 2.710946 2.519238 1.489839 7 C 2.634620 2.983949 2.919715 3.189985 2.834613 8 C 2.986534 2.635105 2.169320 2.833052 3.190247 9 C 4.182749 3.783161 2.829980 2.945519 3.484708 10 C 3.780919 4.180822 3.765787 3.485724 2.945821 11 H 1.099449 2.170945 3.394619 3.984057 3.471821 12 H 2.170922 1.099446 2.172871 3.471804 3.984063 13 H 3.396701 2.171903 1.102302 2.206155 3.507184 14 H 3.838499 3.395926 2.154755 1.124079 2.180020 15 H 3.466048 2.975688 2.118326 1.126251 2.170652 16 H 2.172171 3.396633 3.801379 3.507038 2.206109 17 H 2.975825 3.466153 3.258587 2.170417 1.126277 18 H 3.395572 3.838149 3.294787 2.180288 1.124091 19 H 3.282309 2.645939 2.423567 3.515102 4.057824 20 H 2.641631 3.275641 3.627164 4.055654 3.515338 21 O 4.537529 4.537975 3.708827 3.347706 3.346683 22 O 4.522779 5.162948 4.835532 4.338483 3.473043 23 O 5.165894 4.526818 3.371670 3.473073 4.337191 6 7 8 9 10 6 C 0.000000 7 C 2.171623 0.000000 8 C 2.922594 1.409916 0.000000 9 C 3.766758 2.329869 1.488417 0.000000 10 C 2.828839 1.488320 2.330160 2.279374 0.000000 11 H 2.172804 3.266101 3.770733 5.090043 4.490587 12 H 3.394457 3.767145 3.266122 4.493144 5.087522 13 H 3.801777 3.665250 2.559818 2.955847 4.456546 14 H 3.295104 3.402966 2.888145 2.416264 3.327744 15 H 3.258464 4.277930 3.886658 3.968265 4.572685 16 H 1.102243 2.561473 3.667205 4.455457 2.952198 17 H 2.118109 3.888510 4.278239 4.571474 3.968694 18 H 2.154422 2.890025 3.402566 3.325165 2.417039 19 H 3.632800 2.234077 1.092575 2.247936 3.345560 20 H 2.423904 1.092550 2.234251 3.345999 2.248483 21 O 3.707962 2.360592 2.360779 1.409574 1.409699 22 O 3.368748 2.503483 3.539035 3.406502 1.220589 23 O 4.836628 3.538638 2.503349 1.220499 3.406449 11 12 13 14 15 11 H 0.000000 12 H 2.508962 0.000000 13 H 4.310453 2.515444 0.000000 14 H 4.935645 4.313789 2.489762 0.000000 15 H 4.493888 3.810746 2.592290 1.800413 0.000000 16 H 2.516065 4.310398 4.882795 4.169848 4.215014 17 H 3.810784 4.494162 4.214727 2.902462 2.261625 18 H 4.313439 4.935254 4.170242 2.292341 2.903232 19 H 3.895980 2.898193 2.503735 3.659288 4.438221 20 H 2.894331 3.887729 4.404957 4.423592 5.077357 21 O 5.410029 5.410495 4.106370 2.760121 4.390513 22 O 5.115733 6.107955 5.597506 4.176445 5.341307 23 O 6.111619 5.120752 3.111041 2.693213 4.299348 16 17 18 19 20 16 H 0.000000 17 H 2.593105 0.000000 18 H 2.488689 1.800757 0.000000 19 H 4.409829 5.079889 4.424310 0.000000 20 H 2.505332 4.438813 3.660993 2.693634 0.000000 21 O 4.102713 4.389326 2.757884 3.341851 3.342566 22 O 3.104737 4.299462 2.694429 4.532727 2.932051 23 O 5.596339 5.339602 4.173056 2.931217 4.533039 21 22 23 21 O 0.000000 22 O 2.233952 0.000000 23 O 2.233792 4.437335 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.306951 0.698315 -0.662984 2 6 0 2.306377 -0.698343 -0.664810 3 6 0 1.370447 -1.356189 0.132397 4 6 0 0.966190 -0.763399 1.438168 5 6 0 0.966507 0.758845 1.440005 6 6 0 1.371810 1.354755 0.136072 7 6 0 -0.291211 0.704276 -1.099720 8 6 0 -0.292671 -0.705639 -1.099176 9 6 0 -1.426751 -1.138571 -0.237888 10 6 0 -1.423929 1.140801 -0.238622 11 1 0 2.914950 1.255185 -1.390324 12 1 0 2.913612 -1.253775 -1.393881 13 1 0 1.212738 -2.442160 0.028169 14 1 0 -0.044633 -1.148419 1.744027 15 1 0 1.693247 -1.134354 2.214198 16 1 0 1.212697 2.440631 0.033626 17 1 0 1.693656 1.127269 2.217190 18 1 0 -0.044275 1.143921 1.745975 19 1 0 0.062983 -1.348030 -1.908228 20 1 0 0.068674 1.345598 -1.907714 21 8 0 -2.077833 0.002010 0.274034 22 8 0 -1.883569 2.220475 0.097345 23 8 0 -1.889344 -2.216856 0.098160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201307 0.8805740 0.6752793 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5396051435 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003704 0.000448 0.000770 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.504189298183E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9989 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 -0.000012861 -0.000098867 0.000006276 2 6 0.000016960 0.000107831 -0.000050028 3 6 0.000109999 0.000087934 0.000117706 4 6 -0.000039303 -0.000062319 -0.000027186 5 6 -0.000079842 0.000055507 0.000025827 6 6 0.000122354 0.000019316 -0.000009006 7 6 0.000176174 -0.000258050 -0.000034459 8 6 0.000115771 0.000067378 -0.000106807 9 6 -0.000032748 0.000045271 0.000018564 10 6 -0.000022784 -0.000092544 -0.000006576 11 1 -0.000030131 -0.000028046 0.000010838 12 1 -0.000027147 0.000031266 0.000041943 13 1 0.000036542 -0.000031832 -0.000038260 14 1 -0.000054406 -0.000014396 0.000006529 15 1 -0.000022040 -0.000052775 -0.000056348 16 1 -0.000000877 0.000002701 0.000003691 17 1 0.000018540 0.000023740 -0.000075421 18 1 -0.000037195 0.000050307 0.000035581 19 1 -0.000043480 0.000035684 0.000073209 20 1 0.000018640 -0.000017168 -0.000017942 21 8 -0.000165344 -0.000052027 0.000046394 22 8 -0.000070955 0.000099545 0.000020538 23 8 0.000024136 0.000081545 0.000014935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258050 RMS 0.000068695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197391 RMS 0.000037483 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 32 33 34 38 39 40 42 43 44 45 46 47 48 49 50 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07013 0.00111 0.00166 0.00734 0.00846 Eigenvalues --- 0.01223 0.01564 0.01800 0.01917 0.02264 Eigenvalues --- 0.02437 0.02906 0.03140 0.03386 0.03831 Eigenvalues --- 0.03932 0.04241 0.04711 0.04921 0.05622 Eigenvalues --- 0.05833 0.06247 0.06911 0.07144 0.07272 Eigenvalues --- 0.08081 0.08329 0.08918 0.09022 0.10272 Eigenvalues --- 0.10750 0.11175 0.11554 0.13926 0.15725 Eigenvalues --- 0.16046 0.18723 0.22629 0.24951 0.25597 Eigenvalues --- 0.27746 0.29898 0.30788 0.31388 0.31430 Eigenvalues --- 0.31951 0.32597 0.32759 0.32961 0.33341 Eigenvalues --- 0.33569 0.34109 0.34224 0.34614 0.35415 Eigenvalues --- 0.38062 0.41342 0.43844 0.50124 0.56021 Eigenvalues --- 0.62254 0.97339 1.025941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D89 D8 1 0.50297 0.49620 0.15784 -0.14720 -0.14584 D73 R17 D5 D74 D14 1 -0.13977 -0.13670 -0.13426 -0.12832 0.12735 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03483 0.11014 0.00000 -0.07013 2 R2 0.05655 -0.11310 -0.00004 0.00111 3 R3 -0.00284 0.00344 0.00001 0.00166 4 R4 0.05497 -0.10875 -0.00003 0.00734 5 R5 -0.00284 0.00152 -0.00007 0.00846 6 R6 0.03270 -0.02859 -0.00001 0.01223 7 R7 -0.35276 0.50297 0.00001 0.01564 8 R8 0.00735 -0.00336 0.00002 0.01800 9 R9 0.00517 -0.00167 -0.00002 0.01917 10 R10 0.01318 -0.00313 0.00000 0.02264 11 R11 -0.00268 0.00154 -0.00001 0.02437 12 R12 0.02808 -0.02542 0.00000 0.02906 13 R13 -0.00311 0.00525 -0.00002 0.03140 14 R14 -0.00140 -0.00835 -0.00002 0.03386 15 R15 -0.33848 0.49620 0.00000 0.03831 16 R16 0.00738 -0.00430 0.00001 0.03932 17 R17 0.07290 -0.13670 -0.00001 0.04241 18 R18 0.00464 -0.00404 -0.00004 0.04711 19 R19 0.01447 -0.00702 0.00002 0.04921 20 R20 0.00285 -0.01936 -0.00002 0.05622 21 R21 0.17960 0.12379 0.00001 0.05833 22 R22 0.01446 -0.01199 -0.00004 0.06247 23 R23 -0.00210 -0.01412 0.00001 0.06911 24 R24 0.00111 -0.01426 -0.00004 0.07144 25 R25 -0.00100 -0.02247 0.00000 0.07272 26 R26 0.00105 -0.01406 0.00001 0.08081 27 A1 -0.01792 0.01070 -0.00005 0.08329 28 A2 0.02805 -0.03133 0.00000 0.08918 29 A3 -0.00599 0.01935 -0.00003 0.09022 30 A4 -0.01941 0.01599 0.00000 0.10272 31 A5 0.02864 -0.03501 0.00003 0.10750 32 A6 -0.00499 0.01830 -0.00002 0.11175 33 A7 -0.04161 0.03461 0.00003 0.11554 34 A8 0.02964 -0.01969 -0.00002 0.13926 35 A9 -0.01830 0.01406 0.00000 0.15725 36 A10 0.09731 -0.07033 -0.00001 0.16046 37 A11 -0.00592 0.00382 -0.00004 0.18723 38 A12 0.03986 -0.04302 0.00012 0.22629 39 A13 -0.02706 0.01877 0.00000 0.24951 40 A14 0.01000 0.02291 0.00009 0.25597 41 A15 0.00568 -0.03054 -0.00011 0.27746 42 A16 0.00716 0.00973 0.00004 0.29898 43 A17 0.00788 -0.01635 0.00002 0.30788 44 A18 -0.00215 -0.00785 0.00000 0.31388 45 A19 -0.01108 0.01642 -0.00001 0.31430 46 A20 0.00364 -0.02379 -0.00010 0.31951 47 A21 0.00164 0.01267 0.00009 0.32597 48 A22 0.00384 -0.01930 -0.00003 0.32759 49 A23 -0.00234 0.00171 -0.00008 0.32961 50 A24 0.00552 0.01074 -0.00001 0.33341 51 A25 -0.04207 0.03881 -0.00002 0.33569 52 A26 0.04681 -0.04019 0.00001 0.34109 53 A27 -0.01786 0.00923 0.00007 0.34224 54 A28 0.08415 -0.07901 -0.00009 0.34614 55 A29 -0.00323 0.01468 0.00024 0.35415 56 A30 0.02967 -0.04112 -0.00017 0.38062 57 A31 -0.01528 0.01945 0.00002 0.41342 58 A32 0.03271 -0.05329 0.00016 0.43844 59 A33 0.14972 -0.09872 -0.00004 0.50124 60 A34 -0.01474 0.01556 0.00003 0.56021 61 A35 -0.04937 0.04429 0.00009 0.62254 62 A36 -0.02585 0.00886 0.00015 0.97339 63 A37 0.03198 -0.04378 -0.00003 1.02594 64 A38 0.00746 -0.03101 0.000001000.00000 65 A39 0.12985 -0.07355 0.000001000.00000 66 A40 -0.00857 0.01780 0.000001000.00000 67 A41 0.01037 -0.01042 0.000001000.00000 68 A42 -0.06324 0.04198 0.000001000.00000 69 A43 0.02100 -0.00819 0.000001000.00000 70 A44 -0.01985 0.01767 0.000001000.00000 71 A45 0.11974 -0.09589 0.000001000.00000 72 A46 0.00560 -0.00690 0.000001000.00000 73 A47 0.00269 0.00364 0.000001000.00000 74 A48 -0.00831 0.00320 0.000001000.00000 75 A49 0.00831 -0.01003 0.000001000.00000 76 A50 0.00128 0.00226 0.000001000.00000 77 A51 -0.00960 0.00776 0.000001000.00000 78 A52 -0.11484 0.07055 0.000001000.00000 79 A53 0.00951 -0.01545 0.000001000.00000 80 D1 -0.01208 0.01508 0.000001000.00000 81 D2 0.01529 0.01227 0.000001000.00000 82 D3 -0.03881 0.02152 0.000001000.00000 83 D4 -0.01145 0.01870 0.000001000.00000 84 D5 0.14624 -0.13426 0.000001000.00000 85 D6 0.02778 -0.02515 0.000001000.00000 86 D7 -0.03261 0.04597 0.000001000.00000 87 D8 0.17651 -0.14584 0.000001000.00000 88 D9 0.05805 -0.03673 0.000001000.00000 89 D10 -0.00234 0.03439 0.000001000.00000 90 D11 -0.15076 0.11913 0.000001000.00000 91 D12 -0.02721 0.03168 0.000001000.00000 92 D13 0.03455 -0.02840 0.000001000.00000 93 D14 -0.18163 0.12735 0.000001000.00000 94 D15 -0.05808 0.03990 0.000001000.00000 95 D16 0.00368 -0.02018 0.000001000.00000 96 D17 0.16799 -0.12675 0.000001000.00000 97 D18 0.16518 -0.08239 0.000001000.00000 98 D19 0.17099 -0.09677 0.000001000.00000 99 D20 0.08515 -0.07012 0.000001000.00000 100 D21 0.08234 -0.02576 0.000001000.00000 101 D22 0.08815 -0.04015 0.000001000.00000 102 D23 -0.01142 0.01614 0.000001000.00000 103 D24 -0.01423 0.06050 0.000001000.00000 104 D25 -0.00842 0.04611 0.000001000.00000 105 D26 -0.01011 0.00296 0.000001000.00000 106 D27 -0.01356 0.00943 0.000001000.00000 107 D28 -0.01944 0.00878 0.000001000.00000 108 D29 -0.03052 0.02276 0.000001000.00000 109 D30 -0.03396 0.02924 0.000001000.00000 110 D31 -0.03985 0.02858 0.000001000.00000 111 D32 -0.00246 -0.00179 0.000001000.00000 112 D33 -0.00590 0.00468 0.000001000.00000 113 D34 -0.01178 0.00403 0.000001000.00000 114 D35 -0.03513 0.01169 0.000001000.00000 115 D36 -0.03538 0.04215 0.000001000.00000 116 D37 -0.04508 0.03577 0.000001000.00000 117 D38 -0.03393 -0.03971 0.000001000.00000 118 D39 -0.03418 -0.00925 0.000001000.00000 119 D40 -0.04388 -0.01564 0.000001000.00000 120 D41 -0.03995 -0.02631 0.000001000.00000 121 D42 -0.04020 0.00415 0.000001000.00000 122 D43 -0.04990 -0.00223 0.000001000.00000 123 D44 0.04689 -0.06636 0.000001000.00000 124 D45 0.02445 -0.01880 0.000001000.00000 125 D46 0.03633 -0.03757 0.000001000.00000 126 D47 -0.11497 0.11214 0.000001000.00000 127 D48 -0.01988 0.02713 0.000001000.00000 128 D49 0.05866 -0.05845 0.000001000.00000 129 D50 -0.11462 0.07914 0.000001000.00000 130 D51 -0.01953 -0.00587 0.000001000.00000 131 D52 0.05901 -0.09144 0.000001000.00000 132 D53 -0.10715 0.08204 0.000001000.00000 133 D54 -0.01206 -0.00297 0.000001000.00000 134 D55 0.06648 -0.08855 0.000001000.00000 135 D56 -0.00412 0.00376 0.000001000.00000 136 D57 -0.01164 0.00514 0.000001000.00000 137 D58 -0.00630 -0.00963 0.000001000.00000 138 D59 0.01519 -0.01453 0.000001000.00000 139 D60 0.00767 -0.01314 0.000001000.00000 140 D61 0.01301 -0.02791 0.000001000.00000 141 D62 -0.00970 0.00022 0.000001000.00000 142 D63 -0.01722 0.00160 0.000001000.00000 143 D64 -0.01188 -0.01316 0.000001000.00000 144 D65 0.00651 -0.00063 0.000001000.00000 145 D66 0.02444 -0.04605 0.000001000.00000 146 D67 -0.16122 0.11231 0.000001000.00000 147 D68 -0.01792 0.04490 0.000001000.00000 148 D69 0.00001 -0.00051 0.000001000.00000 149 D70 -0.02474 0.01094 0.000001000.00000 150 D71 -0.18565 0.15784 0.000001000.00000 151 D72 0.16889 -0.09436 0.000001000.00000 152 D73 0.18682 -0.13977 0.000001000.00000 153 D74 0.16207 -0.12832 0.000001000.00000 154 D75 0.00115 0.01858 0.000001000.00000 155 D76 0.00415 -0.03666 0.000001000.00000 156 D77 0.00794 -0.03350 0.000001000.00000 157 D78 -0.00399 -0.03187 0.000001000.00000 158 D79 -0.00021 -0.02871 0.000001000.00000 159 D80 -0.18668 0.11016 0.000001000.00000 160 D81 -0.18289 0.11333 0.000001000.00000 161 D82 0.03915 -0.02178 0.000001000.00000 162 D83 0.03364 -0.04560 0.000001000.00000 163 D84 0.00397 0.03277 0.000001000.00000 164 D85 -0.00153 0.00895 0.000001000.00000 165 D86 0.02896 0.00562 0.000001000.00000 166 D87 0.02346 -0.01820 0.000001000.00000 167 D88 0.19251 -0.12338 0.000001000.00000 168 D89 0.18700 -0.14720 0.000001000.00000 169 D90 -0.00396 0.02409 0.000001000.00000 170 D91 0.01312 -0.00393 0.000001000.00000 171 D92 0.08356 -0.06811 0.000001000.00000 172 D93 -0.00632 -0.05293 0.000001000.00000 173 D94 -0.00200 -0.03412 0.000001000.00000 174 D95 0.00631 0.05263 0.000001000.00000 175 D96 0.00333 0.05013 0.000001000.00000 RFO step: Lambda0=1.431205987D-10 Lambda=-3.04202235D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00356201 RMS(Int)= 0.00000555 Iteration 2 RMS(Cart)= 0.00000702 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63930 0.00013 0.00000 0.00052 0.00052 2.63982 R2 2.63472 0.00003 0.00000 0.00031 0.00031 2.63504 R3 2.07766 0.00004 0.00000 0.00020 0.00020 2.07786 R4 2.63498 0.00002 0.00000 0.00016 0.00016 2.63514 R5 2.07765 0.00004 0.00000 0.00015 0.00015 2.07780 R6 2.81554 -0.00008 0.00000 -0.00076 -0.00075 2.81479 R7 4.09942 0.00003 0.00000 0.00108 0.00108 4.10050 R8 2.08305 -0.00002 0.00000 -0.00019 -0.00019 2.08286 R9 2.87663 -0.00010 0.00000 -0.00069 -0.00068 2.87594 R10 2.12420 -0.00004 0.00000 -0.00024 -0.00023 2.12397 R11 2.12831 -0.00007 0.00000 -0.00036 -0.00036 2.12795 R12 2.81539 -0.00006 0.00000 -0.00041 -0.00041 2.81498 R13 2.12835 -0.00008 0.00000 -0.00043 -0.00043 2.12793 R14 2.12422 -0.00007 0.00000 -0.00038 -0.00038 2.12385 R15 4.10377 -0.00001 0.00000 -0.00107 -0.00107 4.10270 R16 2.08294 0.00000 0.00000 0.00002 0.00002 2.08295 R17 2.66436 0.00020 0.00000 0.00079 0.00079 2.66515 R18 2.81252 -0.00018 0.00000 -0.00071 -0.00071 2.81181 R19 2.06462 0.00000 0.00000 0.00005 0.00005 2.06467 R20 2.81270 -0.00008 0.00000 -0.00062 -0.00062 2.81208 R21 5.45780 -0.00005 0.00000 0.00999 0.00998 5.46778 R22 2.06467 0.00003 0.00000 0.00010 0.00010 2.06477 R23 2.66371 0.00001 0.00000 0.00011 0.00011 2.66382 R24 2.30641 0.00008 0.00000 0.00012 0.00012 2.30653 R25 2.66394 -0.00004 0.00000 -0.00024 -0.00024 2.66370 R26 2.30658 -0.00012 0.00000 -0.00024 -0.00024 2.30633 A1 2.06156 -0.00003 0.00000 0.00001 0.00001 2.06157 A2 2.10118 0.00002 0.00000 0.00015 0.00015 2.10133 A3 2.10782 0.00000 0.00000 -0.00007 -0.00006 2.10776 A4 2.06158 -0.00001 0.00000 -0.00030 -0.00030 2.06127 A5 2.10114 0.00001 0.00000 0.00029 0.00029 2.10143 A6 2.10774 0.00000 0.00000 0.00015 0.00015 2.10789 A7 2.08919 -0.00002 0.00000 -0.00058 -0.00058 2.08860 A8 1.61934 0.00000 0.00000 -0.00163 -0.00163 1.61771 A9 2.10223 0.00001 0.00000 0.00093 0.00093 2.10316 A10 1.74185 -0.00001 0.00000 0.00198 0.00198 1.74383 A11 2.02197 0.00001 0.00000 -0.00007 -0.00007 2.02190 A12 1.70326 0.00000 0.00000 -0.00098 -0.00098 1.70228 A13 1.98108 0.00003 0.00000 0.00045 0.00045 1.98153 A14 1.92429 -0.00001 0.00000 0.00040 0.00040 1.92469 A15 1.87305 -0.00001 0.00000 -0.00068 -0.00068 1.87237 A16 1.92024 0.00000 0.00000 -0.00011 -0.00011 1.92013 A17 1.90541 -0.00002 0.00000 -0.00039 -0.00039 1.90502 A18 1.85481 0.00000 0.00000 0.00030 0.00030 1.85511 A19 1.98120 0.00005 0.00000 0.00002 0.00002 1.98122 A20 1.90507 -0.00002 0.00000 0.00002 0.00002 1.90509 A21 1.92059 -0.00004 0.00000 -0.00031 -0.00032 1.92028 A22 1.87283 -0.00001 0.00000 0.00046 0.00046 1.87329 A23 1.92392 0.00000 0.00000 0.00031 0.00031 1.92423 A24 1.85527 0.00000 0.00000 -0.00051 -0.00051 1.85477 A25 2.08949 -0.00004 0.00000 -0.00033 -0.00033 2.08916 A26 1.61728 0.00003 0.00000 0.00205 0.00205 1.61933 A27 2.10295 0.00000 0.00000 -0.00033 -0.00033 2.10262 A28 1.74154 0.00000 0.00000 -0.00102 -0.00102 1.74052 A29 2.02208 0.00003 0.00000 0.00025 0.00025 2.02233 A30 1.70283 -0.00002 0.00000 -0.00006 -0.00006 1.70277 A31 1.87560 -0.00004 0.00000 -0.00060 -0.00061 1.87499 A32 1.73729 -0.00001 0.00000 0.00272 0.00273 1.74002 A33 1.56357 0.00003 0.00000 -0.00027 -0.00026 1.56330 A34 1.86742 0.00001 0.00000 -0.00024 -0.00023 1.86718 A35 2.19891 0.00002 0.00000 0.00012 0.00012 2.19903 A36 2.10181 -0.00002 0.00000 -0.00073 -0.00073 2.10109 A37 1.87477 0.00001 0.00000 0.00043 0.00041 1.87518 A38 1.74000 -0.00004 0.00000 -0.00426 -0.00426 1.73574 A39 1.56531 -0.00001 0.00000 0.00080 0.00081 1.56613 A40 1.86699 0.00000 0.00000 0.00039 0.00039 1.86738 A41 1.72501 -0.00001 0.00000 -0.00388 -0.00388 1.72113 A42 2.19856 0.00002 0.00000 -0.00009 -0.00009 2.19847 A43 0.98985 -0.00001 0.00000 -0.00047 -0.00046 0.98939 A44 2.10076 0.00000 0.00000 0.00107 0.00107 2.10183 A45 2.22797 -0.00002 0.00000 0.00269 0.00268 2.23065 A46 1.90364 -0.00009 0.00000 -0.00065 -0.00065 1.90299 A47 2.35335 0.00002 0.00000 0.00027 0.00027 2.35362 A48 2.02619 0.00007 0.00000 0.00038 0.00038 2.02658 A49 1.90339 -0.00004 0.00000 -0.00013 -0.00013 1.90327 A50 2.35363 -0.00001 0.00000 -0.00005 -0.00005 2.35357 A51 2.02616 0.00005 0.00000 0.00018 0.00018 2.02634 A52 1.32519 0.00001 0.00000 -0.00217 -0.00217 1.32302 A53 1.88319 0.00012 0.00000 0.00060 0.00060 1.88379 D1 0.00021 -0.00001 0.00000 -0.00010 -0.00010 0.00011 D2 2.97236 0.00002 0.00000 0.00080 0.00080 2.97317 D3 -2.97258 -0.00002 0.00000 -0.00073 -0.00073 -2.97331 D4 -0.00044 0.00000 0.00000 0.00017 0.00017 -0.00026 D5 0.59904 -0.00001 0.00000 0.00034 0.00034 0.59939 D6 -1.19604 -0.00002 0.00000 0.00037 0.00037 -1.19567 D7 -2.94816 -0.00002 0.00000 -0.00075 -0.00075 -2.94891 D8 -2.71201 0.00001 0.00000 0.00100 0.00100 -2.71102 D9 1.77609 -0.00001 0.00000 0.00102 0.00103 1.77711 D10 0.02396 0.00000 0.00000 -0.00010 -0.00010 0.02387 D11 -0.59966 0.00001 0.00000 -0.00081 -0.00081 -0.60048 D12 1.19697 0.00000 0.00000 0.00042 0.00041 1.19738 D13 2.95073 0.00000 0.00000 -0.00157 -0.00157 2.94916 D14 2.71204 -0.00002 0.00000 -0.00174 -0.00174 2.71031 D15 -1.77452 -0.00002 0.00000 -0.00050 -0.00051 -1.77502 D16 -0.02075 -0.00002 0.00000 -0.00249 -0.00249 -0.02325 D17 0.57402 0.00001 0.00000 0.00168 0.00168 0.57570 D18 2.73736 0.00002 0.00000 0.00217 0.00217 2.73953 D19 -1.53285 0.00001 0.00000 0.00236 0.00236 -1.53049 D20 -1.15264 0.00001 0.00000 0.00256 0.00257 -1.15008 D21 1.01070 0.00002 0.00000 0.00305 0.00306 1.01375 D22 3.02368 0.00002 0.00000 0.00324 0.00324 3.02692 D23 -2.95822 0.00001 0.00000 0.00264 0.00264 -2.95558 D24 -0.79488 0.00003 0.00000 0.00313 0.00313 -0.79175 D25 1.21810 0.00002 0.00000 0.00332 0.00332 1.22142 D26 -1.03417 -0.00003 0.00000 -0.00645 -0.00646 -1.04063 D27 -2.97745 -0.00001 0.00000 -0.00530 -0.00530 -2.98274 D28 1.19755 0.00000 0.00000 -0.00614 -0.00614 1.19141 D29 1.07391 -0.00004 0.00000 -0.00711 -0.00711 1.06680 D30 -0.86936 -0.00003 0.00000 -0.00596 -0.00596 -0.87532 D31 -2.97755 -0.00002 0.00000 -0.00679 -0.00679 -2.98435 D32 3.13333 -0.00003 0.00000 -0.00697 -0.00697 3.12635 D33 1.19005 -0.00002 0.00000 -0.00581 -0.00581 1.18424 D34 -0.91814 -0.00001 0.00000 -0.00665 -0.00665 -0.92479 D35 -0.00065 0.00001 0.00000 -0.00126 -0.00126 -0.00191 D36 -2.08873 -0.00001 0.00000 -0.00187 -0.00187 -2.09061 D37 2.16477 0.00002 0.00000 -0.00109 -0.00109 2.16368 D38 -2.16619 -0.00001 0.00000 -0.00203 -0.00203 -2.16821 D39 2.02891 -0.00002 0.00000 -0.00264 -0.00264 2.02627 D40 -0.00077 0.00001 0.00000 -0.00185 -0.00185 -0.00263 D41 2.08788 0.00000 0.00000 -0.00210 -0.00210 2.08577 D42 -0.00021 -0.00001 0.00000 -0.00271 -0.00271 -0.00292 D43 -2.02990 0.00001 0.00000 -0.00193 -0.00193 -2.03183 D44 -0.70293 -0.00003 0.00000 -0.00046 -0.00046 -0.70340 D45 1.49517 0.00001 0.00000 0.00032 0.00032 1.49549 D46 -2.72737 -0.00001 0.00000 -0.00003 -0.00003 -2.72740 D47 -0.57297 -0.00001 0.00000 0.00036 0.00035 -0.57261 D48 1.15115 0.00002 0.00000 0.00207 0.00207 1.15321 D49 2.95609 0.00000 0.00000 0.00152 0.00152 2.95762 D50 1.53339 -0.00001 0.00000 0.00071 0.00071 1.53410 D51 -3.02568 0.00002 0.00000 0.00242 0.00242 -3.02326 D52 -1.22073 0.00001 0.00000 0.00188 0.00187 -1.21886 D53 -2.73657 -0.00001 0.00000 0.00052 0.00052 -2.73605 D54 -1.01246 0.00003 0.00000 0.00223 0.00223 -1.01023 D55 0.79249 0.00001 0.00000 0.00169 0.00169 0.79418 D56 1.03819 0.00001 0.00000 -0.00626 -0.00626 1.03193 D57 2.98109 0.00001 0.00000 -0.00560 -0.00560 2.97549 D58 -1.19342 -0.00001 0.00000 -0.00614 -0.00614 -1.19956 D59 -1.06968 0.00004 0.00000 -0.00623 -0.00623 -1.07591 D60 0.87322 0.00003 0.00000 -0.00557 -0.00557 0.86765 D61 2.98189 0.00002 0.00000 -0.00611 -0.00611 2.97578 D62 -3.12902 0.00001 0.00000 -0.00623 -0.00623 -3.13525 D63 -1.18611 0.00001 0.00000 -0.00557 -0.00557 -1.19168 D64 0.92256 -0.00001 0.00000 -0.00611 -0.00611 0.91645 D65 -0.00225 0.00001 0.00000 0.00710 0.00710 0.00485 D66 1.85261 -0.00003 0.00000 0.00264 0.00264 1.85524 D67 -1.79542 0.00001 0.00000 0.00572 0.00572 -1.78969 D68 -1.85457 0.00003 0.00000 0.00437 0.00438 -1.85020 D69 0.00028 -0.00001 0.00000 -0.00008 -0.00008 0.00020 D70 -1.00808 0.00001 0.00000 0.00143 0.00143 -1.00665 D71 2.63544 0.00003 0.00000 0.00300 0.00300 2.63844 D72 1.78946 0.00002 0.00000 0.00631 0.00631 1.79577 D73 -2.63888 -0.00002 0.00000 0.00185 0.00185 -2.63703 D74 2.63595 0.00000 0.00000 0.00337 0.00336 2.63932 D75 -0.00371 0.00002 0.00000 0.00494 0.00493 0.00122 D76 -1.93972 0.00005 0.00000 0.00055 0.00056 -1.93916 D77 1.20496 0.00003 0.00000 0.00083 0.00084 1.20579 D78 0.00963 0.00000 0.00000 0.00091 0.00091 0.01053 D79 -3.12888 -0.00002 0.00000 0.00119 0.00118 -3.12770 D80 2.68235 0.00002 0.00000 -0.00061 -0.00061 2.68174 D81 -0.45616 0.00000 0.00000 -0.00034 -0.00034 -0.45650 D82 1.93928 0.00001 0.00000 -0.00187 -0.00188 1.93740 D83 -1.20593 0.00002 0.00000 -0.00137 -0.00138 -1.20731 D84 -0.01010 0.00001 0.00000 -0.00077 -0.00076 -0.01086 D85 3.12787 0.00002 0.00000 -0.00027 -0.00027 3.12761 D86 1.55246 -0.00001 0.00000 -0.00597 -0.00597 1.54649 D87 -1.59276 0.00000 0.00000 -0.00547 -0.00547 -1.59822 D88 -2.67933 -0.00003 0.00000 -0.00325 -0.00325 -2.68258 D89 0.45864 -0.00002 0.00000 -0.00276 -0.00276 0.45589 D90 -1.24562 -0.00001 0.00000 -0.00323 -0.00323 -1.24885 D91 -3.07044 -0.00002 0.00000 -0.00618 -0.00619 -3.07663 D92 1.38179 -0.00002 0.00000 -0.00606 -0.00607 1.37572 D93 0.01612 -0.00001 0.00000 0.00134 0.00134 0.01745 D94 -3.12262 -0.00002 0.00000 0.00094 0.00094 -3.12167 D95 -0.01594 0.00000 0.00000 -0.00139 -0.00139 -0.01733 D96 3.12322 0.00002 0.00000 -0.00161 -0.00161 3.12161 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.014768 0.001800 NO RMS Displacement 0.003563 0.001200 NO Predicted change in Energy=-1.526804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125756 -1.483148 1.318693 2 6 0 0.172065 -0.087008 1.310039 3 6 0 1.415383 0.528096 1.167518 4 6 0 2.623466 -0.103256 1.768021 5 6 0 2.573667 -1.624301 1.776292 6 6 0 1.325291 -2.181332 1.184476 7 6 0 1.583822 -1.551209 -0.876976 8 6 0 1.625430 -0.141514 -0.885752 9 6 0 3.040594 0.250315 -1.126982 10 6 0 2.973329 -2.028461 -1.112512 11 1 0 -0.839127 -2.008130 1.269551 12 1 0 -0.755833 0.500183 1.253759 13 1 0 1.484945 1.610982 0.974199 14 1 0 3.550568 0.248423 1.238798 15 1 0 2.703973 0.269465 2.827556 16 1 0 1.321965 -3.268773 1.004423 17 1 0 2.633098 -1.990126 2.839602 18 1 0 3.474100 -2.041694 1.248906 19 1 0 0.809447 0.522687 -1.180444 20 1 0 0.730700 -2.170238 -1.164566 21 8 0 3.826342 -0.914090 -1.244573 22 8 0 3.501689 -3.124010 -1.213162 23 8 0 3.632464 1.311644 -1.241229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396935 0.000000 3 C 2.393971 1.394455 0.000000 4 C 2.888694 2.493868 1.489521 0.000000 5 C 2.494311 2.889352 2.518937 1.521883 0.000000 6 C 1.394402 2.394136 2.710979 2.518766 1.489622 7 C 2.636580 2.986633 2.920931 3.189583 2.832837 8 C 2.984726 2.633769 2.169889 2.835499 3.191284 9 C 4.181209 3.779063 2.825457 2.946193 3.487292 10 C 3.783755 4.181516 3.763206 3.482283 2.944191 11 H 1.099555 2.171373 3.394947 3.983286 3.471495 12 H 2.171410 1.099525 2.173107 3.471061 3.983974 13 H 3.397016 2.172467 1.102204 2.205673 3.506526 14 H 3.838497 3.395861 2.154604 1.123955 2.179525 15 H 3.463455 2.973296 2.117329 1.126062 2.169904 16 H 2.172127 3.396954 3.801519 3.506777 2.206089 17 H 2.976063 3.466714 3.258855 2.169944 1.126050 18 H 3.395327 3.837703 3.293746 2.179587 1.123891 19 H 3.276659 2.642061 2.424894 3.517942 4.057624 20 H 2.646626 3.282619 3.631585 4.056482 3.513292 21 O 4.537455 4.534738 3.702811 3.343664 3.346523 22 O 4.527653 5.164912 4.833032 4.334015 3.470906 23 O 5.163435 4.521012 3.366223 3.474997 4.341227 6 7 8 9 10 6 C 0.000000 7 C 2.171055 0.000000 8 C 2.921778 1.410336 0.000000 9 C 3.768025 2.330274 1.488090 0.000000 10 C 2.831175 1.487944 2.329983 2.279815 0.000000 11 H 2.173003 3.269103 3.768770 5.088829 4.495493 12 H 3.395055 3.771237 3.264920 4.488121 5.089198 13 H 3.801493 3.665525 2.559375 2.947273 4.451426 14 H 3.295227 3.403419 2.893427 2.420122 3.323562 15 H 3.256821 4.277049 3.888550 3.968885 4.569152 16 H 1.102251 2.560910 3.666688 4.458762 2.957497 17 H 2.118103 3.886719 4.279138 4.573775 3.966917 18 H 2.154305 2.886711 3.403678 3.329576 2.413967 19 H 3.629140 2.234456 1.092628 2.248347 3.345947 20 H 2.423151 1.092576 2.234725 3.346057 2.247709 21 O 3.709641 2.360072 2.360008 1.409634 1.409572 22 O 3.372539 2.502986 3.538760 3.406774 1.220460 23 O 4.838178 3.539143 2.503241 1.220565 3.406953 11 12 13 14 15 11 H 0.000000 12 H 2.509745 0.000000 13 H 4.311208 2.516568 0.000000 14 H 4.935829 4.313781 2.488650 0.000000 15 H 4.490922 3.807930 2.592418 1.800366 0.000000 16 H 2.515916 4.310968 4.882570 4.170404 4.213417 17 H 3.810739 4.494596 4.214969 2.900936 2.260734 18 H 4.313407 4.934926 4.168242 2.291415 2.902875 19 H 3.889126 2.894124 2.506625 3.666292 4.440429 20 H 2.900959 3.897336 4.409175 4.424673 5.077695 21 O 5.411501 5.407232 4.096471 2.755833 4.386656 22 O 5.123644 6.111217 5.592133 4.169868 5.336611 23 O 6.109012 5.112786 3.099929 2.699569 4.301539 16 17 18 19 20 16 H 0.000000 17 H 2.592661 0.000000 18 H 2.489413 1.800071 0.000000 19 H 4.405847 5.079439 4.424721 0.000000 20 H 2.502176 4.436769 3.656174 2.694122 0.000000 21 O 4.107848 4.388869 2.759167 3.342169 3.341751 22 O 3.112850 4.297096 2.689600 4.532950 2.930942 23 O 5.600140 5.343556 4.179799 2.931821 4.533167 21 22 23 21 O 0.000000 22 O 2.233860 0.000000 23 O 2.234164 4.437670 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.308439 0.692340 -0.665973 2 6 0 2.304310 -0.704582 -0.661516 3 6 0 1.366264 -1.356116 0.138532 4 6 0 0.964691 -0.756101 1.441373 5 6 0 0.967897 0.765769 1.436203 6 6 0 1.374547 1.354836 0.129831 7 6 0 -0.292099 0.704725 -1.100261 8 6 0 -0.292779 -0.705611 -1.099546 9 6 0 -1.425641 -1.139530 -0.237718 10 6 0 -1.424331 1.140284 -0.238683 11 1 0 2.918604 1.244580 -1.395185 12 1 0 2.910944 -1.265141 -1.387273 13 1 0 1.203820 -2.441737 0.039074 14 1 0 -0.046235 -1.137620 1.750805 15 1 0 1.692485 -1.124392 2.217706 16 1 0 1.219000 2.440782 0.022658 17 1 0 1.694955 1.136334 2.212127 18 1 0 -0.042100 1.153767 1.740330 19 1 0 0.065209 -1.347853 -1.907757 20 1 0 0.065357 1.346270 -1.909191 21 8 0 -2.076171 0.001007 0.275168 22 8 0 -1.885093 2.219513 0.096703 23 8 0 -1.887464 -2.218155 0.098536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200012 0.8809209 0.6754502 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5639894826 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001178 -0.000040 0.000137 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.504182401190E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9989 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 -0.000002382 0.000142585 -0.000012465 2 6 -0.000027041 -0.000197482 -0.000020232 3 6 -0.000228910 0.000050086 -0.000095888 4 6 0.000154904 0.000029873 0.000029175 5 6 0.000017286 -0.000075811 0.000025449 6 6 -0.000102356 0.000019254 -0.000080827 7 6 -0.000218113 0.000217689 0.000023949 8 6 -0.000055088 -0.000170860 0.000055794 9 6 0.000048888 -0.000022267 0.000003005 10 6 -0.000014568 0.000094239 0.000019423 11 1 0.000045819 0.000037490 -0.000007108 12 1 0.000029489 -0.000030234 -0.000001179 13 1 -0.000036422 0.000045510 -0.000013512 14 1 0.000003253 0.000031660 -0.000084461 15 1 0.000046625 0.000037384 0.000097171 16 1 0.000013626 0.000011742 -0.000001674 17 1 -0.000017371 -0.000035613 0.000083887 18 1 0.000080599 -0.000051148 -0.000032093 19 1 0.000032587 -0.000010758 0.000035604 20 1 -0.000036425 0.000039599 0.000020170 21 8 0.000181146 0.000104802 -0.000073471 22 8 0.000104954 -0.000171145 -0.000004371 23 8 -0.000020499 -0.000096596 0.000033654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228910 RMS 0.000082804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205114 RMS 0.000045719 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 32 33 34 38 39 40 42 43 44 45 46 47 48 49 50 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06940 0.00154 0.00306 0.00746 0.00810 Eigenvalues --- 0.01227 0.01576 0.01795 0.01910 0.02262 Eigenvalues --- 0.02403 0.02914 0.03111 0.03358 0.03814 Eigenvalues --- 0.03930 0.04236 0.04716 0.04918 0.05623 Eigenvalues --- 0.05826 0.06189 0.06906 0.07142 0.07268 Eigenvalues --- 0.08094 0.08324 0.08905 0.09023 0.10263 Eigenvalues --- 0.10684 0.11160 0.11553 0.13918 0.15729 Eigenvalues --- 0.16042 0.18730 0.22651 0.24948 0.25626 Eigenvalues --- 0.27846 0.29902 0.30800 0.31392 0.31432 Eigenvalues --- 0.31988 0.32616 0.32765 0.32972 0.33344 Eigenvalues --- 0.33570 0.34110 0.34234 0.34655 0.35630 Eigenvalues --- 0.38252 0.41349 0.43964 0.50304 0.56189 Eigenvalues --- 0.62455 0.97373 1.026911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 D71 D8 D73 1 0.50485 0.49688 0.15423 -0.14791 -0.14063 D89 R17 D5 D74 D14 1 -0.14061 -0.13832 -0.13651 -0.12969 0.12629 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03496 0.10990 -0.00003 -0.06940 2 R2 0.05670 -0.11572 0.00001 0.00154 3 R3 -0.00288 0.00306 -0.00008 0.00306 4 R4 0.05491 -0.10887 -0.00002 0.00746 5 R5 -0.00287 0.00140 0.00001 0.00810 6 R6 0.03300 -0.02880 -0.00001 0.01227 7 R7 -0.35334 0.49688 0.00000 0.01576 8 R8 0.00739 -0.00310 -0.00001 0.01795 9 R9 0.00533 -0.00055 0.00001 0.01910 10 R10 0.01336 -0.00322 0.00000 0.02262 11 R11 -0.00264 0.00189 0.00000 0.02403 12 R12 0.02820 -0.02581 -0.00001 0.02914 13 R13 -0.00305 0.00599 0.00000 0.03111 14 R14 -0.00135 -0.00813 0.00002 0.03358 15 R15 -0.33884 0.50485 -0.00001 0.03814 16 R16 0.00739 -0.00452 0.00002 0.03930 17 R17 0.07282 -0.13832 -0.00002 0.04236 18 R18 0.00481 -0.00302 -0.00003 0.04716 19 R19 0.01449 -0.00734 0.00002 0.04918 20 R20 0.00291 -0.01779 0.00001 0.05623 21 R21 0.17723 0.12490 0.00000 0.05826 22 R22 0.01447 -0.01195 0.00000 0.06189 23 R23 -0.00212 -0.01367 0.00000 0.06906 24 R24 0.00108 -0.01414 0.00001 0.07142 25 R25 -0.00089 -0.02170 -0.00003 0.07268 26 R26 0.00108 -0.01347 0.00002 0.08094 27 A1 -0.01783 0.01129 -0.00003 0.08324 28 A2 0.02800 -0.03151 -0.00002 0.08905 29 A3 -0.00604 0.01898 0.00001 0.09023 30 A4 -0.01951 0.01616 -0.00002 0.10263 31 A5 0.02870 -0.03550 -0.00004 0.10684 32 A6 -0.00498 0.01845 0.00000 0.11160 33 A7 -0.04157 0.03371 -0.00001 0.11553 34 A8 0.03001 -0.01833 0.00001 0.13918 35 A9 -0.01832 0.01434 0.00000 0.15729 36 A10 0.09700 -0.06858 0.00002 0.16042 37 A11 -0.00595 0.00284 0.00005 0.18730 38 A12 0.04013 -0.04231 -0.00010 0.22651 39 A13 -0.02723 0.01851 0.00001 0.24948 40 A14 0.01002 0.02305 -0.00011 0.25626 41 A15 0.00579 -0.03159 0.00021 0.27846 42 A16 0.00718 0.01007 -0.00006 0.29902 43 A17 0.00798 -0.01541 0.00000 0.30800 44 A18 -0.00222 -0.00802 -0.00002 0.31392 45 A19 -0.01113 0.01646 0.00002 0.31432 46 A20 0.00363 -0.02319 0.00013 0.31988 47 A21 0.00173 0.01338 -0.00010 0.32616 48 A22 0.00384 -0.01938 0.00006 0.32765 49 A23 -0.00243 0.00094 0.00007 0.32972 50 A24 0.00561 0.01018 0.00001 0.33344 51 A25 -0.04216 0.03944 0.00003 0.33570 52 A26 0.04673 -0.04325 -0.00003 0.34110 53 A27 -0.01799 0.00945 -0.00008 0.34234 54 A28 0.08423 -0.07955 -0.00004 0.34655 55 A29 -0.00324 0.01552 -0.00031 0.35630 56 A30 0.02984 -0.04134 0.00015 0.38252 57 A31 -0.01511 0.01908 -0.00006 0.41349 58 A32 0.03259 -0.05639 -0.00022 0.43964 59 A33 0.14970 -0.09864 0.00004 0.50304 60 A34 -0.01486 0.01638 -0.00003 0.56189 61 A35 -0.04940 0.04443 -0.00008 0.62455 62 A36 -0.02601 0.00973 -0.00021 0.97373 63 A37 0.03181 -0.04309 0.00008 1.02691 64 A38 0.00816 -0.02986 0.000001000.00000 65 A39 0.12992 -0.06967 0.000001000.00000 66 A40 -0.00845 0.01732 0.000001000.00000 67 A41 0.01100 -0.00907 0.000001000.00000 68 A42 -0.06317 0.04003 0.000001000.00000 69 A43 0.02124 -0.00792 0.000001000.00000 70 A44 -0.01979 0.01662 0.000001000.00000 71 A45 0.11952 -0.09305 0.000001000.00000 72 A46 0.00560 -0.00639 0.000001000.00000 73 A47 0.00268 0.00328 0.000001000.00000 74 A48 -0.00829 0.00305 0.000001000.00000 75 A49 0.00839 -0.01017 0.000001000.00000 76 A50 0.00124 0.00268 0.000001000.00000 77 A51 -0.00964 0.00748 0.000001000.00000 78 A52 -0.11442 0.06943 0.000001000.00000 79 A53 0.00946 -0.01605 0.000001000.00000 80 D1 -0.01199 0.01751 0.000001000.00000 81 D2 0.01539 0.01357 0.000001000.00000 82 D3 -0.03878 0.02381 0.000001000.00000 83 D4 -0.01141 0.01987 0.000001000.00000 84 D5 0.14628 -0.13651 0.000001000.00000 85 D6 0.02786 -0.02513 0.000001000.00000 86 D7 -0.03261 0.04805 0.000001000.00000 87 D8 0.17659 -0.14791 0.000001000.00000 88 D9 0.05818 -0.03653 0.000001000.00000 89 D10 -0.00230 0.03665 0.000001000.00000 90 D11 -0.15073 0.11690 0.000001000.00000 91 D12 -0.02734 0.03215 0.000001000.00000 92 D13 0.03503 -0.02629 0.000001000.00000 93 D14 -0.18160 0.12629 0.000001000.00000 94 D15 -0.05821 0.04155 0.000001000.00000 95 D16 0.00417 -0.01690 0.000001000.00000 96 D17 0.16779 -0.12510 0.000001000.00000 97 D18 0.16488 -0.08031 0.000001000.00000 98 D19 0.17066 -0.09542 0.000001000.00000 99 D20 0.08481 -0.07100 0.000001000.00000 100 D21 0.08190 -0.02621 0.000001000.00000 101 D22 0.08769 -0.04131 0.000001000.00000 102 D23 -0.01194 0.01383 0.000001000.00000 103 D24 -0.01485 0.05862 0.000001000.00000 104 D25 -0.00906 0.04352 0.000001000.00000 105 D26 -0.00914 0.00491 0.000001000.00000 106 D27 -0.01278 0.01099 0.000001000.00000 107 D28 -0.01822 0.01018 0.000001000.00000 108 D29 -0.02952 0.02443 0.000001000.00000 109 D30 -0.03316 0.03051 0.000001000.00000 110 D31 -0.03860 0.02970 0.000001000.00000 111 D32 -0.00142 -0.00061 0.000001000.00000 112 D33 -0.00506 0.00547 0.000001000.00000 113 D34 -0.01050 0.00466 0.000001000.00000 114 D35 -0.03478 0.00977 0.000001000.00000 115 D36 -0.03498 0.03989 0.000001000.00000 116 D37 -0.04481 0.03343 0.000001000.00000 117 D38 -0.03349 -0.04194 0.000001000.00000 118 D39 -0.03368 -0.01182 0.000001000.00000 119 D40 -0.04352 -0.01828 0.000001000.00000 120 D41 -0.03949 -0.02908 0.000001000.00000 121 D42 -0.03968 0.00104 0.000001000.00000 122 D43 -0.04952 -0.00542 0.000001000.00000 123 D44 0.04714 -0.06482 0.000001000.00000 124 D45 0.02450 -0.01720 0.000001000.00000 125 D46 0.03648 -0.03476 0.000001000.00000 126 D47 -0.11519 0.11417 0.000001000.00000 127 D48 -0.02019 0.02540 0.000001000.00000 128 D49 0.05857 -0.06048 0.000001000.00000 129 D50 -0.11489 0.08189 0.000001000.00000 130 D51 -0.01990 -0.00688 0.000001000.00000 131 D52 0.05886 -0.09275 0.000001000.00000 132 D53 -0.10737 0.08368 0.000001000.00000 133 D54 -0.01238 -0.00509 0.000001000.00000 134 D55 0.06638 -0.09097 0.000001000.00000 135 D56 -0.00309 0.00526 0.000001000.00000 136 D57 -0.01078 0.00622 0.000001000.00000 137 D58 -0.00514 -0.00829 0.000001000.00000 138 D59 0.01618 -0.01275 0.000001000.00000 139 D60 0.00849 -0.01179 0.000001000.00000 140 D61 0.01413 -0.02630 0.000001000.00000 141 D62 -0.00868 0.00122 0.000001000.00000 142 D63 -0.01636 0.00217 0.000001000.00000 143 D64 -0.01073 -0.01234 0.000001000.00000 144 D65 0.00569 -0.00276 0.000001000.00000 145 D66 0.02434 -0.04675 0.000001000.00000 146 D67 -0.16202 0.10541 0.000001000.00000 147 D68 -0.01861 0.04606 0.000001000.00000 148 D69 0.00004 0.00207 0.000001000.00000 149 D70 -0.02522 0.01301 0.000001000.00000 150 D71 -0.18632 0.15423 0.000001000.00000 151 D72 0.16818 -0.09664 0.000001000.00000 152 D73 0.18684 -0.14063 0.000001000.00000 153 D74 0.16158 -0.12969 0.000001000.00000 154 D75 0.00048 0.01153 0.000001000.00000 155 D76 0.00390 -0.03861 0.000001000.00000 156 D77 0.00763 -0.03869 0.000001000.00000 157 D78 -0.00417 -0.03519 0.000001000.00000 158 D79 -0.00043 -0.03527 0.000001000.00000 159 D80 -0.18672 0.10977 0.000001000.00000 160 D81 -0.18299 0.10969 0.000001000.00000 161 D82 0.03939 -0.02176 0.000001000.00000 162 D83 0.03378 -0.04396 0.000001000.00000 163 D84 0.00410 0.03170 0.000001000.00000 164 D85 -0.00150 0.00950 0.000001000.00000 165 D86 0.02998 0.00653 0.000001000.00000 166 D87 0.02438 -0.01566 0.000001000.00000 167 D88 0.19333 -0.11841 0.000001000.00000 168 D89 0.18773 -0.14061 0.000001000.00000 169 D90 -0.00330 0.02364 0.000001000.00000 170 D91 0.01419 -0.00301 0.000001000.00000 171 D92 0.08421 -0.06457 0.000001000.00000 172 D93 -0.00655 -0.05398 0.000001000.00000 173 D94 -0.00214 -0.03646 0.000001000.00000 174 D95 0.00654 0.05534 0.000001000.00000 175 D96 0.00361 0.05540 0.000001000.00000 RFO step: Lambda0=1.320722159D-08 Lambda=-3.20590764D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00253446 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63982 -0.00018 0.00000 -0.00030 -0.00030 2.63952 R2 2.63504 -0.00001 0.00000 -0.00006 -0.00006 2.63498 R3 2.07786 -0.00006 0.00000 -0.00012 -0.00012 2.07774 R4 2.63514 0.00000 0.00000 -0.00019 -0.00019 2.63495 R5 2.07780 -0.00004 0.00000 -0.00006 -0.00006 2.07774 R6 2.81479 0.00019 0.00000 0.00036 0.00036 2.81515 R7 4.10050 -0.00006 0.00000 0.00137 0.00137 4.10187 R8 2.08286 0.00004 0.00000 0.00008 0.00008 2.08294 R9 2.87594 0.00011 0.00000 0.00034 0.00034 2.87628 R10 2.12397 0.00003 0.00000 0.00011 0.00011 2.12408 R11 2.12795 0.00011 0.00000 0.00019 0.00019 2.12814 R12 2.81498 0.00008 0.00000 0.00026 0.00026 2.81524 R13 2.12793 0.00009 0.00000 0.00021 0.00021 2.12813 R14 2.12385 0.00010 0.00000 0.00021 0.00021 2.12405 R15 4.10270 -0.00004 0.00000 -0.00143 -0.00143 4.10127 R16 2.08295 -0.00001 0.00000 0.00000 0.00000 2.08296 R17 2.66515 -0.00021 0.00000 -0.00043 -0.00043 2.66472 R18 2.81181 0.00020 0.00000 0.00047 0.00047 2.81228 R19 2.06467 0.00000 0.00000 0.00001 0.00001 2.06468 R20 2.81208 0.00009 0.00000 0.00017 0.00017 2.81225 R21 5.46778 0.00002 0.00000 -0.00787 -0.00788 5.45991 R22 2.06477 -0.00004 0.00000 -0.00009 -0.00009 2.06468 R23 2.66382 0.00000 0.00000 0.00004 0.00004 2.66386 R24 2.30653 -0.00010 0.00000 -0.00005 -0.00005 2.30648 R25 2.66370 0.00010 0.00000 0.00006 0.00006 2.66376 R26 2.30633 0.00020 0.00000 0.00013 0.00013 2.30647 A1 2.06157 0.00005 0.00000 -0.00007 -0.00007 2.06149 A2 2.10133 -0.00004 0.00000 0.00000 0.00000 2.10133 A3 2.10776 -0.00001 0.00000 0.00002 0.00002 2.10778 A4 2.06127 0.00001 0.00000 0.00028 0.00028 2.06156 A5 2.10143 -0.00002 0.00000 -0.00014 -0.00014 2.10128 A6 2.10789 0.00000 0.00000 -0.00012 -0.00012 2.10777 A7 2.08860 0.00001 0.00000 0.00054 0.00054 2.08914 A8 1.61771 -0.00001 0.00000 0.00068 0.00068 1.61840 A9 2.10316 0.00000 0.00000 -0.00040 -0.00040 2.10276 A10 1.74383 -0.00002 0.00000 -0.00209 -0.00209 1.74174 A11 2.02190 0.00000 0.00000 0.00018 0.00018 2.02208 A12 1.70228 0.00001 0.00000 0.00055 0.00055 1.70284 A13 1.98153 -0.00004 0.00000 -0.00025 -0.00025 1.98127 A14 1.92469 -0.00001 0.00000 -0.00046 -0.00046 1.92423 A15 1.87237 0.00003 0.00000 0.00062 0.00062 1.87299 A16 1.92013 0.00002 0.00000 0.00016 0.00016 1.92029 A17 1.90502 0.00000 0.00000 0.00012 0.00012 1.90515 A18 1.85511 0.00000 0.00000 -0.00017 -0.00017 1.85494 A19 1.98122 -0.00006 0.00000 0.00006 0.00005 1.98128 A20 1.90509 0.00002 0.00000 0.00001 0.00002 1.90510 A21 1.92028 0.00003 0.00000 0.00003 0.00003 1.92031 A22 1.87329 0.00002 0.00000 -0.00029 -0.00029 1.87300 A23 1.92423 0.00000 0.00000 -0.00008 -0.00008 1.92415 A24 1.85477 -0.00001 0.00000 0.00028 0.00028 1.85505 A25 2.08916 0.00004 0.00000 -0.00008 -0.00008 2.08907 A26 1.61933 -0.00003 0.00000 -0.00084 -0.00085 1.61848 A27 2.10262 0.00000 0.00000 0.00019 0.00019 2.10281 A28 1.74052 0.00001 0.00000 0.00136 0.00136 1.74188 A29 2.02233 -0.00004 0.00000 -0.00023 -0.00023 2.02210 A30 1.70277 0.00001 0.00000 -0.00015 -0.00015 1.70262 A31 1.87499 0.00002 0.00000 0.00026 0.00025 1.87525 A32 1.74002 -0.00001 0.00000 -0.00181 -0.00181 1.73821 A33 1.56330 -0.00001 0.00000 0.00103 0.00103 1.56434 A34 1.86718 0.00000 0.00000 0.00006 0.00007 1.86725 A35 2.19903 -0.00003 0.00000 -0.00028 -0.00028 2.19876 A36 2.10109 0.00003 0.00000 0.00038 0.00038 2.10146 A37 1.87518 0.00003 0.00000 -0.00011 -0.00011 1.87507 A38 1.73574 0.00001 0.00000 0.00261 0.00261 1.73835 A39 1.56613 -0.00004 0.00000 -0.00199 -0.00199 1.56414 A40 1.86738 0.00001 0.00000 -0.00011 -0.00011 1.86727 A41 1.72113 0.00003 0.00000 0.00288 0.00288 1.72400 A42 2.19847 -0.00002 0.00000 0.00037 0.00037 2.19884 A43 0.98939 -0.00003 0.00000 0.00000 0.00001 0.98940 A44 2.10183 0.00002 0.00000 -0.00035 -0.00035 2.10148 A45 2.23065 0.00000 0.00000 -0.00303 -0.00303 2.22762 A46 1.90299 0.00009 0.00000 0.00030 0.00030 1.90328 A47 2.35362 -0.00001 0.00000 -0.00001 -0.00001 2.35361 A48 2.02658 -0.00007 0.00000 -0.00029 -0.00029 2.02629 A49 1.90327 0.00002 0.00000 0.00005 0.00005 1.90332 A50 2.35357 0.00001 0.00000 -0.00006 -0.00006 2.35352 A51 2.02634 -0.00003 0.00000 0.00001 0.00001 2.02635 A52 1.32302 0.00000 0.00000 0.00201 0.00201 1.32503 A53 1.88379 -0.00011 0.00000 -0.00028 -0.00028 1.88351 D1 0.00011 0.00001 0.00000 -0.00024 -0.00024 -0.00013 D2 2.97317 -0.00001 0.00000 -0.00015 -0.00015 2.97301 D3 -2.97331 0.00002 0.00000 0.00008 0.00008 -2.97323 D4 -0.00026 0.00001 0.00000 0.00017 0.00017 -0.00009 D5 0.59939 0.00002 0.00000 0.00028 0.00028 0.59966 D6 -1.19567 0.00002 0.00000 -0.00079 -0.00079 -1.19646 D7 -2.94891 0.00002 0.00000 -0.00013 -0.00013 -2.94904 D8 -2.71102 0.00000 0.00000 -0.00005 -0.00005 -2.71106 D9 1.77711 0.00000 0.00000 -0.00112 -0.00111 1.77600 D10 0.02387 0.00001 0.00000 -0.00046 -0.00046 0.02341 D11 -0.60048 0.00000 0.00000 0.00103 0.00103 -0.59944 D12 1.19738 -0.00003 0.00000 -0.00090 -0.00090 1.19648 D13 2.94916 -0.00002 0.00000 0.00010 0.00010 2.94926 D14 2.71031 0.00002 0.00000 0.00095 0.00095 2.71125 D15 -1.77502 -0.00001 0.00000 -0.00098 -0.00099 -1.77601 D16 -0.02325 -0.00001 0.00000 0.00002 0.00002 -0.02323 D17 0.57570 -0.00003 0.00000 -0.00207 -0.00207 0.57363 D18 2.73953 -0.00004 0.00000 -0.00240 -0.00240 2.73713 D19 -1.53049 -0.00003 0.00000 -0.00250 -0.00250 -1.53298 D20 -1.15008 0.00000 0.00000 -0.00176 -0.00176 -1.15183 D21 1.01375 -0.00002 0.00000 -0.00209 -0.00209 1.01167 D22 3.02692 0.00000 0.00000 -0.00218 -0.00218 3.02474 D23 -2.95558 0.00000 0.00000 -0.00132 -0.00132 -2.95689 D24 -0.79175 -0.00002 0.00000 -0.00165 -0.00165 -0.79340 D25 1.22142 0.00000 0.00000 -0.00174 -0.00174 1.21968 D26 -1.04063 0.00005 0.00000 0.00454 0.00454 -1.03609 D27 -2.98274 0.00003 0.00000 0.00364 0.00364 -2.97910 D28 1.19141 0.00001 0.00000 0.00413 0.00413 1.19555 D29 1.06680 0.00005 0.00000 0.00492 0.00492 1.07172 D30 -0.87532 0.00003 0.00000 0.00402 0.00402 -0.87130 D31 -2.98435 0.00002 0.00000 0.00451 0.00451 -2.97984 D32 3.12635 0.00005 0.00000 0.00475 0.00475 3.13110 D33 1.18424 0.00002 0.00000 0.00385 0.00385 1.18809 D34 -0.92479 0.00001 0.00000 0.00434 0.00434 -0.92045 D35 -0.00191 0.00001 0.00000 0.00200 0.00200 0.00009 D36 -2.09061 0.00001 0.00000 0.00233 0.00233 -2.08828 D37 2.16368 -0.00001 0.00000 0.00196 0.00196 2.16564 D38 -2.16821 0.00004 0.00000 0.00267 0.00267 -2.16555 D39 2.02627 0.00004 0.00000 0.00299 0.00299 2.02927 D40 -0.00263 0.00002 0.00000 0.00263 0.00263 0.00000 D41 2.08577 0.00002 0.00000 0.00271 0.00271 2.08849 D42 -0.00292 0.00002 0.00000 0.00304 0.00304 0.00011 D43 -2.03183 0.00000 0.00000 0.00267 0.00267 -2.02916 D44 -0.70340 0.00002 0.00000 -0.00028 -0.00028 -0.70367 D45 1.49549 -0.00002 0.00000 -0.00082 -0.00082 1.49467 D46 -2.72740 -0.00001 0.00000 -0.00069 -0.00069 -2.72809 D47 -0.57261 0.00001 0.00000 -0.00122 -0.00122 -0.57384 D48 1.15321 -0.00002 0.00000 -0.00142 -0.00142 1.15179 D49 2.95762 0.00000 0.00000 -0.00092 -0.00092 2.95669 D50 1.53410 0.00001 0.00000 -0.00137 -0.00137 1.53273 D51 -3.02326 -0.00001 0.00000 -0.00157 -0.00157 -3.02483 D52 -1.21886 0.00000 0.00000 -0.00107 -0.00107 -1.21993 D53 -2.73605 0.00001 0.00000 -0.00124 -0.00124 -2.73730 D54 -1.01023 -0.00001 0.00000 -0.00144 -0.00144 -1.01167 D55 0.79418 0.00000 0.00000 -0.00094 -0.00094 0.79323 D56 1.03193 -0.00001 0.00000 0.00435 0.00435 1.03627 D57 2.97549 -0.00001 0.00000 0.00377 0.00377 2.97926 D58 -1.19956 0.00002 0.00000 0.00418 0.00418 -1.19538 D59 -1.07591 -0.00005 0.00000 0.00441 0.00441 -1.07150 D60 0.86765 -0.00004 0.00000 0.00383 0.00383 0.87148 D61 2.97578 -0.00001 0.00000 0.00424 0.00424 2.98003 D62 -3.13525 -0.00001 0.00000 0.00436 0.00436 -3.13088 D63 -1.19168 -0.00001 0.00000 0.00378 0.00378 -1.18790 D64 0.91645 0.00002 0.00000 0.00420 0.00420 0.92064 D65 0.00485 -0.00003 0.00000 -0.00495 -0.00495 -0.00010 D66 1.85524 0.00000 0.00000 -0.00210 -0.00210 1.85314 D67 -1.78969 0.00001 0.00000 -0.00240 -0.00240 -1.79210 D68 -1.85020 -0.00003 0.00000 -0.00305 -0.00305 -1.85324 D69 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D70 -1.00665 0.00002 0.00000 -0.00096 -0.00097 -1.00761 D71 2.63844 0.00001 0.00000 -0.00050 -0.00050 2.63795 D72 1.79577 -0.00004 0.00000 -0.00351 -0.00351 1.79226 D73 -2.63703 -0.00001 0.00000 -0.00066 -0.00066 -2.63769 D74 2.63932 0.00001 0.00000 -0.00143 -0.00143 2.63789 D75 0.00122 0.00000 0.00000 -0.00096 -0.00096 0.00026 D76 -1.93916 -0.00002 0.00000 -0.00017 -0.00017 -1.93933 D77 1.20579 -0.00002 0.00000 -0.00070 -0.00070 1.20509 D78 0.01053 0.00000 0.00000 -0.00059 -0.00059 0.00994 D79 -3.12770 0.00000 0.00000 -0.00112 -0.00112 -3.12882 D80 2.68174 -0.00001 0.00000 -0.00038 -0.00038 2.68136 D81 -0.45650 -0.00001 0.00000 -0.00091 -0.00091 -0.45740 D82 1.93740 0.00004 0.00000 0.00181 0.00180 1.93921 D83 -1.20731 0.00003 0.00000 0.00193 0.00193 -1.20538 D84 -0.01086 0.00000 0.00000 0.00092 0.00092 -0.00994 D85 3.12761 0.00000 0.00000 0.00105 0.00105 3.12866 D86 1.54649 0.00002 0.00000 0.00455 0.00456 1.55105 D87 -1.59822 0.00002 0.00000 0.00468 0.00468 -1.59354 D88 -2.68258 0.00000 0.00000 0.00096 0.00096 -2.68162 D89 0.45589 0.00000 0.00000 0.00108 0.00108 0.45697 D90 -1.24885 0.00001 0.00000 0.00231 0.00231 -1.24654 D91 -3.07663 0.00002 0.00000 0.00428 0.00428 -3.07235 D92 1.37572 0.00002 0.00000 0.00332 0.00331 1.37903 D93 0.01745 0.00000 0.00000 -0.00130 -0.00130 0.01616 D94 -3.12167 0.00000 0.00000 -0.00139 -0.00140 -3.12307 D95 -0.01733 0.00000 0.00000 0.00118 0.00118 -0.01616 D96 3.12161 0.00000 0.00000 0.00159 0.00159 3.12320 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.010269 0.001800 NO RMS Displacement 0.002534 0.001200 NO Predicted change in Energy=-1.597073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126501 -1.484818 1.318136 2 6 0 0.170809 -0.088766 1.310407 3 6 0 1.413032 0.528519 1.168749 4 6 0 2.622802 -0.101332 1.767907 5 6 0 2.574530 -1.622606 1.776311 6 6 0 1.327071 -2.181092 1.183587 7 6 0 1.582354 -1.549869 -0.877135 8 6 0 1.627202 -0.140496 -0.885056 9 6 0 3.043360 0.248087 -1.126263 10 6 0 2.970881 -2.030350 -1.113464 11 1 0 -0.837551 -2.011120 1.268242 12 1 0 -0.757973 0.496982 1.254268 13 1 0 1.480370 1.611741 0.976288 14 1 0 3.548535 0.251447 1.236895 15 1 0 2.705028 0.271659 2.827319 16 1 0 1.325607 -3.268439 1.002930 17 1 0 2.633199 -1.988294 2.839827 18 1 0 3.475831 -2.039221 1.249560 19 1 0 0.813071 0.526053 -1.179389 20 1 0 0.727413 -2.166498 -1.164494 21 8 0 3.826430 -0.917935 -1.245928 22 8 0 3.496735 -3.127193 -1.213993 23 8 0 3.637898 1.308048 -1.239065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396776 0.000000 3 C 2.393952 1.394355 0.000000 4 C 2.889263 2.494340 1.489714 0.000000 5 C 2.494345 2.889223 2.519038 1.522063 0.000000 6 C 1.394371 2.393921 2.711016 2.519077 1.489759 7 C 2.634949 2.985401 2.921302 3.190147 2.833810 8 C 2.985525 2.635112 2.170614 2.833896 3.190134 9 C 4.181640 3.781849 2.829080 2.945366 3.484857 10 C 3.781637 4.181543 3.766059 3.484905 2.945190 11 H 1.099491 2.171178 3.394818 3.983842 3.471509 12 H 2.171153 1.099494 2.172917 3.471519 3.983813 13 H 3.396836 2.172167 1.102245 2.205999 3.506883 14 H 3.838168 3.395612 2.154481 1.124015 2.179846 15 H 3.465782 2.975432 2.118039 1.126161 2.170228 16 H 2.172215 3.396826 3.801583 3.506917 2.206058 17 H 2.975326 3.465645 3.258168 2.170195 1.126160 18 H 3.395597 3.838118 3.294687 2.179852 1.124001 19 H 3.279117 2.643782 2.423574 3.515009 4.056555 20 H 2.643716 3.279012 3.630044 4.056647 3.515110 21 O 4.537098 4.537173 3.707747 3.346455 3.346303 22 O 4.524108 5.163954 4.835650 4.337202 3.472198 23 O 5.164231 4.524555 3.369757 3.472557 4.337277 6 7 8 9 10 6 C 0.000000 7 C 2.170297 0.000000 8 C 2.921198 1.410108 0.000000 9 C 3.765895 2.330074 1.488180 0.000000 10 C 2.828652 1.488193 2.330062 2.279626 0.000000 11 H 2.172935 3.266701 3.769739 5.089119 4.491886 12 H 3.394774 3.769564 3.266825 4.492105 5.088999 13 H 3.801586 3.666246 2.560566 2.953509 4.455728 14 H 3.294691 3.402900 2.889259 2.416554 3.326329 15 H 3.258314 4.278007 3.887584 3.968103 4.571618 16 H 1.102253 2.560087 3.665990 4.455344 2.952780 17 H 2.118082 3.887454 4.277983 4.571598 3.967909 18 H 2.154449 2.889213 3.402818 3.326160 2.416388 19 H 3.629943 2.234413 1.092579 2.248172 3.345995 20 H 2.423487 1.092581 2.234367 3.345937 2.248174 21 O 3.707412 2.360344 2.360348 1.409655 1.409602 22 O 3.369115 2.503253 3.538885 3.406722 1.220530 23 O 4.835624 3.538917 2.503297 1.220539 3.406697 11 12 13 14 15 11 H 0.000000 12 H 2.509404 0.000000 13 H 4.310814 2.515976 0.000000 14 H 4.935376 4.313537 2.489102 0.000000 15 H 4.493514 3.810201 2.592668 1.800378 0.000000 16 H 2.516047 4.310786 4.882706 4.169622 4.214676 17 H 3.810053 4.493400 4.214504 2.902356 2.261128 18 H 4.313514 4.935326 4.169660 2.291856 2.902348 19 H 3.892646 2.896845 2.504187 3.660137 4.438235 20 H 2.896801 3.892417 4.407379 4.424010 5.078400 21 O 5.410067 5.410150 4.103841 2.758458 4.389080 22 O 5.117923 6.109787 5.596477 4.174295 5.339588 23 O 6.110082 5.118419 3.107241 2.693468 4.298817 16 17 18 19 20 16 H 0.000000 17 H 2.592828 0.000000 18 H 2.489029 1.800437 0.000000 19 H 4.407196 5.078277 4.423880 0.000000 20 H 2.503964 4.438284 3.660281 2.693954 0.000000 21 O 4.103212 4.388948 2.758199 3.342135 3.342073 22 O 3.106202 4.298400 2.693179 4.533150 2.931642 23 O 5.596200 5.339723 4.174173 2.931676 4.533095 21 22 23 21 O 0.000000 22 O 2.233951 0.000000 23 O 2.233963 4.437557 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.306555 0.698396 -0.663646 2 6 0 2.306593 -0.698380 -0.663665 3 6 0 1.370849 -1.355570 0.134276 4 6 0 0.966063 -0.761134 1.438899 5 6 0 0.966002 0.760929 1.438915 6 6 0 1.370631 1.355445 0.134228 7 6 0 -0.292051 0.705019 -1.099718 8 6 0 -0.292179 -0.705089 -1.099732 9 6 0 -1.425259 -1.139770 -0.238418 10 6 0 -1.425072 1.139856 -0.238383 11 1 0 2.914842 1.254757 -1.391196 12 1 0 2.914863 -1.254647 -1.391307 13 1 0 1.212229 -2.441434 0.030913 14 1 0 -0.044670 -1.146065 1.744929 15 1 0 1.693041 -1.130668 2.215550 16 1 0 1.211736 2.441272 0.030811 17 1 0 1.693047 1.130461 2.215502 18 1 0 -0.044743 1.145791 1.744945 19 1 0 0.065971 -1.347075 -1.908009 20 1 0 0.066027 1.346880 -1.908129 21 8 0 -2.077334 0.000121 0.274002 22 8 0 -1.885765 2.218875 0.098026 23 8 0 -1.886293 -2.218682 0.097905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200794 0.8808088 0.6753858 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5563336926 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000978 0.000061 -0.000501 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.504198345863E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9989 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 0.000002707 0.000002442 -0.000002648 2 6 -0.000008360 -0.000000891 0.000005629 3 6 -0.000023618 0.000013334 -0.000008249 4 6 0.000026405 -0.000002443 0.000010906 5 6 -0.000003432 -0.000007219 0.000003560 6 6 -0.000008035 -0.000005889 0.000007033 7 6 -0.000003666 0.000018088 -0.000032001 8 6 -0.000004555 -0.000001722 -0.000007771 9 6 0.000014751 0.000003878 0.000007780 10 6 -0.000004923 -0.000005371 0.000017557 11 1 0.000000848 0.000005461 -0.000001298 12 1 0.000002045 -0.000004099 0.000002389 13 1 0.000002370 0.000000716 -0.000013155 14 1 -0.000001328 0.000003534 -0.000012425 15 1 -0.000002005 0.000000459 0.000009646 16 1 0.000001074 0.000001556 0.000002189 17 1 0.000000343 -0.000005662 0.000004408 18 1 0.000009042 -0.000004312 -0.000006137 19 1 -0.000002073 -0.000003813 0.000007347 20 1 -0.000005158 -0.000000462 0.000008747 21 8 0.000006161 0.000019448 -0.000002668 22 8 0.000009576 -0.000014413 -0.000005460 23 8 -0.000008165 -0.000012621 0.000004620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032001 RMS 0.000009290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025208 RMS 0.000004507 Search for a saddle point. Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 32 33 34 38 39 40 42 43 44 45 46 47 48 49 50 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06883 0.00122 0.00338 0.00730 0.00835 Eigenvalues --- 0.01231 0.01567 0.01779 0.01898 0.02240 Eigenvalues --- 0.02353 0.02922 0.03097 0.03309 0.03810 Eigenvalues --- 0.03923 0.04221 0.04692 0.04898 0.05621 Eigenvalues --- 0.05811 0.06147 0.06901 0.07140 0.07264 Eigenvalues --- 0.08087 0.08293 0.08868 0.09019 0.10263 Eigenvalues --- 0.10677 0.11137 0.11564 0.13920 0.15728 Eigenvalues --- 0.16041 0.18734 0.22674 0.24944 0.25649 Eigenvalues --- 0.27920 0.29908 0.30812 0.31395 0.31433 Eigenvalues --- 0.32024 0.32629 0.32772 0.32974 0.33347 Eigenvalues --- 0.33572 0.34112 0.34242 0.34690 0.35860 Eigenvalues --- 0.38489 0.41351 0.44161 0.50434 0.56296 Eigenvalues --- 0.62670 0.97406 1.027881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 D71 D8 D89 1 0.50212 0.50023 0.15707 -0.14728 -0.14391 R17 D73 D5 D14 D74 1 -0.13806 -0.13779 -0.13584 0.12717 -0.12707 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03487 0.11038 0.00001 -0.06883 2 R2 0.05656 -0.11700 0.00000 0.00122 3 R3 -0.00286 0.00297 0.00000 0.00338 4 R4 0.05494 -0.10934 0.00000 0.00730 5 R5 -0.00286 0.00160 0.00000 0.00835 6 R6 0.03276 -0.03018 0.00000 0.01231 7 R7 -0.35315 0.50023 0.00000 0.01567 8 R8 0.00737 -0.00312 0.00000 0.01779 9 R9 0.00526 -0.00019 0.00000 0.01898 10 R10 0.01324 -0.00313 0.00000 0.02240 11 R11 -0.00266 0.00152 0.00000 0.02353 12 R12 0.02816 -0.02635 0.00000 0.02922 13 R13 -0.00308 0.00592 0.00000 0.03097 14 R14 -0.00138 -0.00845 0.00000 0.03309 15 R15 -0.33821 0.50212 -0.00001 0.03810 16 R16 0.00738 -0.00447 0.00001 0.03923 17 R17 0.07283 -0.13806 0.00000 0.04221 18 R18 0.00470 -0.00292 -0.00001 0.04692 19 R19 0.01447 -0.00742 0.00001 0.04898 20 R20 0.00289 -0.01785 0.00000 0.05621 21 R21 0.17915 0.12024 -0.00001 0.05811 22 R22 0.01446 -0.01190 0.00000 0.06147 23 R23 -0.00213 -0.01303 0.00000 0.06901 24 R24 0.00109 -0.01370 -0.00001 0.07140 25 R25 -0.00094 -0.02185 0.00000 0.07264 26 R26 0.00107 -0.01342 0.00001 0.08087 27 A1 -0.01787 0.01149 -0.00001 0.08293 28 A2 0.02801 -0.03126 0.00001 0.08868 29 A3 -0.00601 0.01852 0.00000 0.09019 30 A4 -0.01946 0.01605 0.00000 0.10263 31 A5 0.02864 -0.03540 0.00000 0.10677 32 A6 -0.00498 0.01854 -0.00001 0.11137 33 A7 -0.04152 0.03407 0.00000 0.11564 34 A8 0.02979 -0.01923 0.00000 0.13920 35 A9 -0.01827 0.01482 0.00000 0.15728 36 A10 0.09731 -0.07003 0.00001 0.16041 37 A11 -0.00585 0.00257 0.00000 0.18734 38 A12 0.03993 -0.04166 0.00000 0.22674 39 A13 -0.02714 0.01851 -0.00001 0.24944 40 A14 0.00998 0.02204 -0.00001 0.25649 41 A15 0.00570 -0.03134 0.00003 0.27920 42 A16 0.00723 0.01064 -0.00001 0.29908 43 A17 0.00792 -0.01474 0.00000 0.30812 44 A18 -0.00219 -0.00850 0.00000 0.31395 45 A19 -0.01108 0.01653 0.00001 0.31433 46 A20 0.00362 -0.02254 0.00001 0.32024 47 A21 0.00169 0.01331 -0.00001 0.32629 48 A22 0.00384 -0.01954 0.00000 0.32772 49 A23 -0.00240 0.00050 0.00000 0.32974 50 A24 0.00556 0.01014 0.00000 0.33347 51 A25 -0.04211 0.03913 0.00000 0.33572 52 A26 0.04670 -0.04213 0.00000 0.34112 53 A27 -0.01795 0.00857 -0.00001 0.34242 54 A28 0.08410 -0.07873 0.00000 0.34690 55 A29 -0.00329 0.01607 0.00002 0.35860 56 A30 0.02973 -0.04160 0.00000 0.38489 57 A31 -0.01521 0.01791 -0.00001 0.41351 58 A32 0.03263 -0.05859 -0.00001 0.44161 59 A33 0.14962 -0.09550 0.00000 0.50434 60 A34 -0.01478 0.01635 0.00000 0.56296 61 A35 -0.04939 0.04450 0.00001 0.62670 62 A36 -0.02597 0.00954 -0.00002 0.97406 63 A37 0.03190 -0.04209 0.00000 1.02788 64 A38 0.00769 -0.03001 0.000001000.00000 65 A39 0.13001 -0.07069 0.000001000.00000 66 A40 -0.00853 0.01752 0.000001000.00000 67 A41 0.01053 -0.00709 0.000001000.00000 68 A42 -0.06308 0.03997 0.000001000.00000 69 A43 0.02107 -0.00829 0.000001000.00000 70 A44 -0.01973 0.01664 0.000001000.00000 71 A45 0.11982 -0.09485 0.000001000.00000 72 A46 0.00561 -0.00679 0.000001000.00000 73 A47 0.00268 0.00348 0.000001000.00000 74 A48 -0.00830 0.00325 0.000001000.00000 75 A49 0.00835 -0.01026 0.000001000.00000 76 A50 0.00128 0.00245 0.000001000.00000 77 A51 -0.00964 0.00780 0.000001000.00000 78 A52 -0.11481 0.07082 0.000001000.00000 79 A53 0.00947 -0.01584 0.000001000.00000 80 D1 -0.01205 0.01651 0.000001000.00000 81 D2 0.01522 0.01301 0.000001000.00000 82 D3 -0.03876 0.02291 0.000001000.00000 83 D4 -0.01149 0.01941 0.000001000.00000 84 D5 0.14613 -0.13584 0.000001000.00000 85 D6 0.02787 -0.02603 0.000001000.00000 86 D7 -0.03249 0.04692 0.000001000.00000 87 D8 0.17636 -0.14728 0.000001000.00000 88 D9 0.05811 -0.03747 0.000001000.00000 89 D10 -0.00225 0.03549 0.000001000.00000 90 D11 -0.15081 0.11823 0.000001000.00000 91 D12 -0.02713 0.03129 0.000001000.00000 92 D13 0.03485 -0.02684 0.000001000.00000 93 D14 -0.18156 0.12717 0.000001000.00000 94 D15 -0.05788 0.04023 0.000001000.00000 95 D16 0.00410 -0.01790 0.000001000.00000 96 D17 0.16807 -0.12659 0.000001000.00000 97 D18 0.16528 -0.08188 0.000001000.00000 98 D19 0.17103 -0.09792 0.000001000.00000 99 D20 0.08504 -0.07055 0.000001000.00000 100 D21 0.08225 -0.02583 0.000001000.00000 101 D22 0.08801 -0.04188 0.000001000.00000 102 D23 -0.01163 0.01435 0.000001000.00000 103 D24 -0.01442 0.05906 0.000001000.00000 104 D25 -0.00866 0.04302 0.000001000.00000 105 D26 -0.00980 0.00595 0.000001000.00000 106 D27 -0.01330 0.01173 0.000001000.00000 107 D28 -0.01901 0.01122 0.000001000.00000 108 D29 -0.03022 0.02545 0.000001000.00000 109 D30 -0.03372 0.03123 0.000001000.00000 110 D31 -0.03943 0.03072 0.000001000.00000 111 D32 -0.00213 0.00009 0.000001000.00000 112 D33 -0.00563 0.00587 0.000001000.00000 113 D34 -0.01134 0.00536 0.000001000.00000 114 D35 -0.03520 0.01100 0.000001000.00000 115 D36 -0.03543 0.04082 0.000001000.00000 116 D37 -0.04519 0.03407 0.000001000.00000 117 D38 -0.03397 -0.03980 0.000001000.00000 118 D39 -0.03420 -0.00997 0.000001000.00000 119 D40 -0.04396 -0.01672 0.000001000.00000 120 D41 -0.04001 -0.02707 0.000001000.00000 121 D42 -0.04023 0.00276 0.000001000.00000 122 D43 -0.04999 -0.00399 0.000001000.00000 123 D44 0.04704 -0.06627 0.000001000.00000 124 D45 0.02454 -0.01900 0.000001000.00000 125 D46 0.03650 -0.03574 0.000001000.00000 126 D47 -0.11484 0.11330 0.000001000.00000 127 D48 -0.01999 0.02630 0.000001000.00000 128 D49 0.05859 -0.05927 0.000001000.00000 129 D50 -0.11451 0.08177 0.000001000.00000 130 D51 -0.01966 -0.00523 0.000001000.00000 131 D52 0.05891 -0.09080 0.000001000.00000 132 D53 -0.10704 0.08319 0.000001000.00000 133 D54 -0.01219 -0.00381 0.000001000.00000 134 D55 0.06639 -0.08938 0.000001000.00000 135 D56 -0.00376 0.00631 0.000001000.00000 136 D57 -0.01136 0.00597 0.000001000.00000 137 D58 -0.00590 -0.00821 0.000001000.00000 138 D59 0.01545 -0.01175 0.000001000.00000 139 D60 0.00785 -0.01209 0.000001000.00000 140 D61 0.01331 -0.02626 0.000001000.00000 141 D62 -0.00938 0.00161 0.000001000.00000 142 D63 -0.01698 0.00127 0.000001000.00000 143 D64 -0.01153 -0.01290 0.000001000.00000 144 D65 0.00624 -0.00348 0.000001000.00000 145 D66 0.02441 -0.04719 0.000001000.00000 146 D67 -0.16175 0.10527 0.000001000.00000 147 D68 -0.01810 0.04832 0.000001000.00000 148 D69 0.00006 0.00460 0.000001000.00000 149 D70 -0.02483 0.01532 0.000001000.00000 150 D71 -0.18610 0.15707 0.000001000.00000 151 D72 0.16852 -0.09408 0.000001000.00000 152 D73 0.18669 -0.13779 0.000001000.00000 153 D74 0.16179 -0.12707 0.000001000.00000 154 D75 0.00053 0.01468 0.000001000.00000 155 D76 0.00407 -0.03751 0.000001000.00000 156 D77 0.00790 -0.03683 0.000001000.00000 157 D78 -0.00405 -0.03625 0.000001000.00000 158 D79 -0.00023 -0.03557 0.000001000.00000 159 D80 -0.18653 0.10856 0.000001000.00000 160 D81 -0.18271 0.10924 0.000001000.00000 161 D82 0.03914 -0.02391 0.000001000.00000 162 D83 0.03354 -0.04601 0.000001000.00000 163 D84 0.00395 0.02848 0.000001000.00000 164 D85 -0.00165 0.00639 0.000001000.00000 165 D86 0.02917 0.00556 0.000001000.00000 166 D87 0.02358 -0.01653 0.000001000.00000 167 D88 0.19290 -0.12181 0.000001000.00000 168 D89 0.18731 -0.14391 0.000001000.00000 169 D90 -0.00377 0.02486 0.000001000.00000 170 D91 0.01341 -0.00074 0.000001000.00000 171 D92 0.08373 -0.06300 0.000001000.00000 172 D93 -0.00634 -0.05141 0.000001000.00000 173 D94 -0.00194 -0.03397 0.000001000.00000 174 D95 0.00635 0.05434 0.000001000.00000 175 D96 0.00334 0.05380 0.000001000.00000 RFO step: Lambda0=7.092838331D-10 Lambda=-2.30401739D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013169 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63952 0.00000 0.00000 -0.00003 -0.00003 2.63949 R2 2.63498 0.00000 0.00000 0.00001 0.00001 2.63499 R3 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07772 R4 2.63495 0.00000 0.00000 0.00002 0.00002 2.63497 R5 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R6 2.81515 0.00003 0.00000 0.00010 0.00010 2.81525 R7 4.10187 0.00000 0.00000 -0.00020 -0.00020 4.10167 R8 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R9 2.87628 0.00001 0.00000 0.00004 0.00004 2.87633 R10 2.12408 0.00000 0.00000 0.00002 0.00002 2.12410 R11 2.12814 0.00001 0.00000 0.00003 0.00003 2.12817 R12 2.81524 0.00001 0.00000 0.00002 0.00002 2.81525 R13 2.12813 0.00001 0.00000 0.00002 0.00002 2.12815 R14 2.12405 0.00001 0.00000 0.00004 0.00004 2.12409 R15 4.10127 0.00001 0.00000 0.00007 0.00007 4.10134 R16 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R17 2.66472 -0.00001 0.00000 0.00000 0.00000 2.66472 R18 2.81228 0.00001 0.00000 0.00004 0.00004 2.81231 R19 2.06468 0.00000 0.00000 0.00001 0.00001 2.06468 R20 2.81225 0.00000 0.00000 0.00001 0.00001 2.81226 R21 5.45991 0.00000 0.00000 0.00008 0.00008 5.45999 R22 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R23 2.66386 -0.00001 0.00000 -0.00002 -0.00002 2.66384 R24 2.30648 -0.00002 0.00000 -0.00001 -0.00001 2.30647 R25 2.66376 0.00002 0.00000 0.00004 0.00004 2.66380 R26 2.30647 0.00002 0.00000 0.00002 0.00002 2.30649 A1 2.06149 0.00001 0.00000 0.00003 0.00003 2.06152 A2 2.10133 -0.00001 0.00000 -0.00003 -0.00003 2.10130 A3 2.10778 0.00000 0.00000 0.00001 0.00001 2.10779 A4 2.06156 0.00000 0.00000 -0.00002 -0.00002 2.06153 A5 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A6 2.10777 0.00000 0.00000 0.00002 0.00002 2.10779 A7 2.08914 0.00000 0.00000 -0.00004 -0.00004 2.08910 A8 1.61840 0.00000 0.00000 0.00003 0.00003 1.61843 A9 2.10276 0.00000 0.00000 0.00003 0.00003 2.10279 A10 1.74174 0.00000 0.00000 0.00007 0.00007 1.74181 A11 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A12 1.70284 0.00000 0.00000 -0.00010 -0.00010 1.70274 A13 1.98127 0.00000 0.00000 -0.00001 -0.00001 1.98126 A14 1.92423 0.00000 0.00000 -0.00003 -0.00003 1.92420 A15 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A16 1.92029 0.00000 0.00000 0.00000 0.00000 1.92029 A17 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A18 1.85494 0.00000 0.00000 0.00005 0.00005 1.85499 A19 1.98128 0.00000 0.00000 -0.00003 -0.00003 1.98125 A20 1.90510 0.00000 0.00000 0.00004 0.00004 1.90514 A21 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A22 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A23 1.92415 0.00000 0.00000 0.00000 0.00000 1.92415 A24 1.85505 0.00000 0.00000 -0.00001 -0.00001 1.85503 A25 2.08907 0.00000 0.00000 0.00000 0.00000 2.08908 A26 1.61848 0.00000 0.00000 0.00005 0.00005 1.61853 A27 2.10281 0.00000 0.00000 -0.00001 -0.00001 2.10280 A28 1.74188 0.00000 0.00000 -0.00004 -0.00004 1.74184 A29 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A30 1.70262 0.00000 0.00000 0.00002 0.00002 1.70264 A31 1.87525 0.00000 0.00000 -0.00005 -0.00005 1.87520 A32 1.73821 0.00000 0.00000 0.00003 0.00003 1.73824 A33 1.56434 0.00000 0.00000 -0.00006 -0.00006 1.56428 A34 1.86725 0.00000 0.00000 0.00000 0.00000 1.86725 A35 2.19876 0.00000 0.00000 0.00001 0.00001 2.19876 A36 2.10146 0.00000 0.00000 0.00004 0.00004 2.10150 A37 1.87507 0.00000 0.00000 0.00006 0.00006 1.87513 A38 1.73835 -0.00001 0.00000 -0.00016 -0.00016 1.73819 A39 1.56414 0.00000 0.00000 0.00005 0.00005 1.56419 A40 1.86727 0.00000 0.00000 0.00000 0.00000 1.86728 A41 1.72400 0.00000 0.00000 -0.00010 -0.00010 1.72390 A42 2.19884 0.00000 0.00000 -0.00003 -0.00003 2.19881 A43 0.98940 -0.00001 0.00000 -0.00010 -0.00010 0.98930 A44 2.10148 0.00000 0.00000 0.00005 0.00005 2.10153 A45 2.22762 0.00000 0.00000 0.00015 0.00015 2.22777 A46 1.90328 0.00000 0.00000 0.00001 0.00001 1.90330 A47 2.35361 0.00000 0.00000 -0.00002 -0.00002 2.35359 A48 2.02629 0.00000 0.00000 0.00000 0.00000 2.02629 A49 1.90332 -0.00001 0.00000 -0.00001 -0.00001 1.90330 A50 2.35352 0.00001 0.00000 0.00002 0.00002 2.35354 A51 2.02635 0.00000 0.00000 -0.00001 -0.00001 2.02634 A52 1.32503 0.00000 0.00000 -0.00002 -0.00002 1.32501 A53 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -0.00013 0.00000 0.00000 0.00009 0.00009 -0.00004 D2 2.97301 0.00000 0.00000 0.00005 0.00005 2.97307 D3 -2.97323 0.00000 0.00000 0.00007 0.00007 -2.97317 D4 -0.00009 0.00000 0.00000 0.00003 0.00003 -0.00006 D5 0.59966 0.00000 0.00000 0.00001 0.00001 0.59967 D6 -1.19646 0.00000 0.00000 0.00002 0.00002 -1.19644 D7 -2.94904 0.00000 0.00000 -0.00003 -0.00003 -2.94907 D8 -2.71106 0.00000 0.00000 0.00003 0.00003 -2.71104 D9 1.77600 0.00000 0.00000 0.00004 0.00004 1.77603 D10 0.02341 0.00000 0.00000 -0.00001 -0.00001 0.02340 D11 -0.59944 0.00000 0.00000 -0.00013 -0.00013 -0.59957 D12 1.19648 0.00000 0.00000 -0.00004 -0.00004 1.19644 D13 2.94926 -0.00001 0.00000 -0.00013 -0.00013 2.94913 D14 2.71125 0.00000 0.00000 -0.00009 -0.00009 2.71116 D15 -1.77601 0.00000 0.00000 0.00000 0.00000 -1.77601 D16 -0.02323 0.00000 0.00000 -0.00009 -0.00009 -0.02332 D17 0.57363 0.00000 0.00000 0.00009 0.00009 0.57372 D18 2.73713 0.00000 0.00000 0.00006 0.00006 2.73719 D19 -1.53298 0.00000 0.00000 0.00010 0.00010 -1.53288 D20 -1.15183 0.00000 0.00000 0.00002 0.00002 -1.15181 D21 1.01167 0.00000 0.00000 0.00000 0.00000 1.01166 D22 3.02474 0.00000 0.00000 0.00004 0.00004 3.02478 D23 -2.95689 0.00000 0.00000 0.00009 0.00009 -2.95680 D24 -0.79340 0.00000 0.00000 0.00007 0.00007 -0.79333 D25 1.21968 0.00000 0.00000 0.00011 0.00011 1.21979 D26 -1.03609 0.00000 0.00000 -0.00017 -0.00017 -1.03626 D27 -2.97910 0.00000 0.00000 -0.00013 -0.00013 -2.97923 D28 1.19555 0.00000 0.00000 -0.00017 -0.00017 1.19537 D29 1.07172 0.00000 0.00000 -0.00019 -0.00019 1.07152 D30 -0.87130 0.00000 0.00000 -0.00015 -0.00015 -0.87145 D31 -2.97984 0.00000 0.00000 -0.00019 -0.00019 -2.98003 D32 3.13110 0.00000 0.00000 -0.00019 -0.00019 3.13091 D33 1.18809 0.00000 0.00000 -0.00015 -0.00015 1.18794 D34 -0.92045 0.00000 0.00000 -0.00019 -0.00019 -0.92064 D35 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D36 -2.08828 0.00000 0.00000 -0.00002 -0.00002 -2.08830 D37 2.16564 0.00000 0.00000 -0.00003 -0.00003 2.16561 D38 -2.16555 0.00000 0.00000 0.00003 0.00003 -2.16551 D39 2.02927 0.00000 0.00000 0.00002 0.00002 2.02929 D40 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D41 2.08849 0.00000 0.00000 -0.00002 -0.00002 2.08847 D42 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D43 -2.02916 0.00000 0.00000 -0.00003 -0.00003 -2.02919 D44 -0.70367 0.00000 0.00000 0.00006 0.00006 -0.70361 D45 1.49467 0.00000 0.00000 0.00003 0.00003 1.49470 D46 -2.72809 0.00000 0.00000 0.00004 0.00004 -2.72805 D47 -0.57384 0.00000 0.00000 -0.00003 -0.00003 -0.57387 D48 1.15179 0.00000 0.00000 0.00001 0.00001 1.15180 D49 2.95669 0.00000 0.00000 0.00001 0.00001 2.95670 D50 1.53273 0.00000 0.00000 0.00000 0.00000 1.53273 D51 -3.02483 0.00000 0.00000 0.00004 0.00004 -3.02479 D52 -1.21993 0.00000 0.00000 0.00004 0.00004 -1.21989 D53 -2.73730 0.00000 0.00000 -0.00001 -0.00001 -2.73731 D54 -1.01167 0.00000 0.00000 0.00003 0.00003 -1.01164 D55 0.79323 0.00000 0.00000 0.00003 0.00003 0.79326 D56 1.03627 0.00000 0.00000 -0.00021 -0.00021 1.03607 D57 2.97926 0.00000 0.00000 -0.00021 -0.00021 2.97905 D58 -1.19538 0.00000 0.00000 -0.00018 -0.00018 -1.19556 D59 -1.07150 -0.00001 0.00000 -0.00022 -0.00022 -1.07172 D60 0.87148 -0.00001 0.00000 -0.00022 -0.00022 0.87126 D61 2.98003 0.00000 0.00000 -0.00019 -0.00019 2.97984 D62 -3.13088 0.00000 0.00000 -0.00021 -0.00021 -3.13109 D63 -1.18790 0.00000 0.00000 -0.00021 -0.00021 -1.18811 D64 0.92064 0.00000 0.00000 -0.00018 -0.00018 0.92046 D65 -0.00010 0.00000 0.00000 0.00021 0.00021 0.00011 D66 1.85314 -0.00001 0.00000 0.00005 0.00005 1.85319 D67 -1.79210 0.00000 0.00000 0.00011 0.00011 -1.79198 D68 -1.85324 0.00000 0.00000 0.00019 0.00019 -1.85305 D69 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D70 -1.00761 0.00001 0.00000 0.00017 0.00017 -1.00745 D71 2.63795 0.00001 0.00000 0.00010 0.00010 2.63805 D72 1.79226 0.00000 0.00000 0.00009 0.00009 1.79235 D73 -2.63769 -0.00001 0.00000 -0.00007 -0.00007 -2.63775 D74 2.63789 0.00000 0.00000 0.00007 0.00007 2.63795 D75 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D76 -1.93933 0.00000 0.00000 -0.00001 -0.00001 -1.93935 D77 1.20509 0.00000 0.00000 0.00007 0.00007 1.20516 D78 0.00994 0.00000 0.00000 -0.00005 -0.00005 0.00989 D79 -3.12882 0.00000 0.00000 0.00003 0.00003 -3.12879 D80 2.68136 0.00000 0.00000 0.00003 0.00003 2.68139 D81 -0.45740 0.00000 0.00000 0.00011 0.00011 -0.45729 D82 1.93921 0.00000 0.00000 -0.00001 -0.00001 1.93920 D83 -1.20538 0.00000 0.00000 0.00004 0.00004 -1.20535 D84 -0.00994 0.00000 0.00000 -0.00001 -0.00001 -0.00994 D85 3.12866 0.00000 0.00000 0.00004 0.00004 3.12869 D86 1.55105 0.00000 0.00000 -0.00017 -0.00017 1.55088 D87 -1.59354 0.00000 0.00000 -0.00012 -0.00012 -1.59367 D88 -2.68162 0.00000 0.00000 -0.00004 -0.00004 -2.68166 D89 0.45697 0.00000 0.00000 0.00001 0.00001 0.45698 D90 -1.24654 0.00000 0.00000 -0.00016 -0.00016 -1.24670 D91 -3.07235 0.00000 0.00000 -0.00023 -0.00023 -3.07258 D92 1.37903 0.00000 0.00000 -0.00016 -0.00016 1.37887 D93 0.01616 0.00000 0.00000 -0.00003 -0.00003 0.01613 D94 -3.12307 0.00000 0.00000 -0.00006 -0.00006 -3.12313 D95 -0.01616 0.00000 0.00000 0.00005 0.00005 -0.01611 D96 3.12320 0.00000 0.00000 -0.00002 -0.00002 3.12318 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000557 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-1.116540D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 1.4495 1.3441 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3944 1.3428 1.5045 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0995 1.0997 1.0931 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3944 1.3428 1.5045 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0995 1.0997 1.0931 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4897 1.4834 1.5351 -DE/DX = 0.0 ! ! R7 R(3,8) 2.1706 2.6312 1.536 -DE/DX = 0.0 ! ! R8 R(3,13) 1.1022 1.1003 1.1181 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5221 1.5206 1.5253 -DE/DX = 0.0 ! ! R10 R(4,14) 1.124 1.1261 1.1207 -DE/DX = 0.0 ! ! R11 R(4,15) 1.1262 1.1234 1.1192 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4898 1.4833 1.5351 -DE/DX = 0.0 ! ! R13 R(5,17) 1.1262 1.1261 1.1192 -DE/DX = 0.0 ! ! R14 R(5,18) 1.124 1.1234 1.1207 -DE/DX = 0.0 ! ! R15 R(6,7) 2.1703 2.5209 1.5362 -DE/DX = 0.0 ! ! R16 R(6,16) 1.1023 1.1003 1.1182 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4101 1.3115 1.5493 -DE/DX = 0.0 ! ! R18 R(7,10) 1.4882 1.5196 1.5109 -DE/DX = 0.0 ! ! R19 R(7,20) 1.0926 1.0811 1.121 -DE/DX = 0.0 ! ! R20 R(8,9) 1.4882 1.5197 1.511 -DE/DX = 0.0 ! ! R21 R(8,14) 2.8893 1.2676 2.7407 -DE/DX = 0.0 ! ! R22 R(8,19) 1.0926 1.0811 1.121 -DE/DX = 0.0 ! ! R23 R(9,21) 1.4097 1.4099 1.3985 -DE/DX = 0.0 ! ! R24 R(9,23) 1.2205 1.212 1.2199 -DE/DX = 0.0 ! ! R25 R(10,21) 1.4096 1.4099 1.3985 -DE/DX = 0.0 ! ! R26 R(10,22) 1.2205 1.212 1.2198 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1149 120.5206 114.227 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.3973 117.4845 126.1037 -DE/DX = 0.0 ! ! A3 A(6,1,11) 120.7667 121.9948 119.6652 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1185 120.5187 114.2282 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.3947 117.4857 126.1046 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.7662 121.9955 119.6631 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.699 122.5238 107.4753 -DE/DX = 0.0 ! ! A8 A(2,3,8) 92.7273 105.3535 106.6501 -DE/DX = 0.0 ! ! A9 A(2,3,13) 120.4793 121.6596 112.639 -DE/DX = 0.0 ! ! A10 A(4,3,8) 99.7944 56.7182 108.6585 -DE/DX = 0.0 ! ! A11 A(4,3,13) 115.8565 115.787 110.8881 -DE/DX = 0.0 ! ! A12 A(8,3,13) 97.5653 104.2078 110.3458 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.5186 114.6287 110.0688 -DE/DX = 0.0 ! ! A14 A(3,4,14) 110.2503 107.6704 109.3251 -DE/DX = 0.0 ! ! A15 A(3,4,15) 107.3146 109.3452 109.0571 -DE/DX = 0.0 ! ! A16 A(5,4,14) 110.0245 109.352 110.4079 -DE/DX = 0.0 ! ! A17 A(5,4,15) 109.1569 108.8638 110.3262 -DE/DX = 0.0 ! ! A18 A(14,4,15) 106.2804 106.6864 107.6056 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.5187 114.6275 110.0673 -DE/DX = 0.0 ! ! A20 A(4,5,17) 109.1544 109.3512 110.3283 -DE/DX = 0.0 ! ! A21 A(4,5,18) 110.0258 108.866 110.4063 -DE/DX = 0.0 ! ! A22 A(6,5,17) 107.315 107.662 109.0617 -DE/DX = 0.0 ! ! A23 A(6,5,18) 110.2454 109.3489 109.3222 -DE/DX = 0.0 ! ! A24 A(17,5,18) 106.2864 106.6913 107.6049 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.6952 122.5241 107.4757 -DE/DX = 0.0 ! ! A26 A(1,6,7) 92.7321 95.6113 106.6446 -DE/DX = 0.0 ! ! A27 A(1,6,16) 120.4819 121.6599 112.6434 -DE/DX = 0.0 ! ! A28 A(5,6,7) 99.8023 65.7206 108.6549 -DE/DX = 0.0 ! ! A29 A(5,6,16) 115.8575 115.7866 110.8865 -DE/DX = 0.0 ! ! A30 A(7,6,16) 97.5532 109.7516 110.3512 -DE/DX = 0.0 ! ! A31 A(6,7,8) 107.4438 123.2578 109.5793 -DE/DX = 0.0 ! ! A32 A(6,7,10) 99.5919 108.8221 113.1903 -DE/DX = 0.0 ! ! A33 A(6,7,20) 89.6299 41.1967 109.7034 -DE/DX = 0.0 ! ! A34 A(8,7,10) 106.9853 108.4639 104.1054 -DE/DX = 0.0 ! ! A35 A(8,7,20) 125.9794 129.361 111.2816 -DE/DX = 0.0 ! ! A36 A(10,7,20) 120.405 122.1752 108.8934 -DE/DX = 0.0 ! ! A37 A(3,8,7) 107.4336 91.5932 109.5807 -DE/DX = 0.0 ! ! A38 A(3,8,9) 99.6003 127.5996 113.1896 -DE/DX = 0.0 ! ! A39 A(3,8,19) 89.6185 58.5144 109.7011 -DE/DX = 0.0 ! ! A40 A(7,8,9) 106.9869 108.4713 104.1184 -DE/DX = 0.0 ! ! A41 A(7,8,14) 98.7781 87.091 97.9459 -DE/DX = 0.0 ! ! A42 A(7,8,19) 125.9844 129.3563 111.2788 -DE/DX = 0.0 ! ! A43 A(9,8,14) 56.6884 79.8513 67.189 -DE/DX = 0.0 ! ! A44 A(9,8,19) 120.406 122.1724 108.8853 -DE/DX = 0.0 ! ! A45 A(14,8,19) 127.6334 100.8849 150.2783 -DE/DX = 0.0 ! ! A46 A(8,9,21) 109.0501 107.7701 111.0587 -DE/DX = 0.0 ! ! A47 A(8,9,23) 134.8519 130.1267 133.236 -DE/DX = 0.0 ! ! A48 A(21,9,23) 116.0978 122.1032 115.6968 -DE/DX = 0.0 ! ! A49 A(7,10,21) 109.052 107.7789 111.0687 -DE/DX = 0.0 ! ! A50 A(7,10,22) 134.8465 130.1232 133.2237 -DE/DX = 0.0 ! ! A51 A(21,10,22) 116.1013 122.0979 115.6992 -DE/DX = 0.0 ! ! A52 A(4,14,8) 75.9187 133.5016 65.5469 -DE/DX = 0.0 ! ! A53 A(9,21,10) 107.9169 107.5158 109.6335 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0074 7.3891 -0.0031 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 170.3412 -172.5507 -179.2624 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -170.3538 -172.5554 179.2607 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) -0.0052 7.5048 0.0014 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.3583 1.6468 57.5798 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -68.552 -63.0526 -58.7881 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -168.9678 179.5909 -179.9869 -DE/DX = 0.0 ! ! D8 D(11,1,6,5) -155.3326 -178.4113 -121.7357 -DE/DX = 0.0 ! ! D9 D(11,1,6,7) 101.7572 116.8893 121.8964 -DE/DX = 0.0 ! ! D10 D(11,1,6,16) 1.3414 -0.4672 0.6976 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.3454 1.6559 -57.5755 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 68.5534 61.6669 58.7991 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) 168.98 179.5933 179.9923 -DE/DX = 0.0 ! ! D14 D(12,2,3,4) 155.3434 -178.4072 121.7358 -DE/DX = 0.0 ! ! D15 D(12,2,3,8) -101.7577 -118.3961 -121.8896 -DE/DX = 0.0 ! ! D16 D(12,2,3,13) -1.3311 -0.4697 -0.6964 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.8666 -17.9768 55.04 -DE/DX = 0.0 ! ! D18 D(2,3,4,14) 156.8259 103.9362 176.4745 -DE/DX = 0.0 ! ! D19 D(2,3,4,15) -87.8334 -140.5183 -66.1223 -DE/DX = 0.0 ! ! D20 D(8,3,4,5) -65.9951 -105.5159 -60.007 -DE/DX = 0.0 ! ! D21 D(8,3,4,14) 57.9642 16.3971 61.4275 -DE/DX = 0.0 ! ! D22 D(8,3,4,15) 173.3049 131.9427 178.8307 -DE/DX = 0.0 ! ! D23 D(13,3,4,5) -169.4175 163.9729 178.5499 -DE/DX = 0.0 ! ! D24 D(13,3,4,14) -45.4583 -74.1141 -60.0156 -DE/DX = 0.0 ! ! D25 D(13,3,4,15) 69.8825 41.4315 57.3876 -DE/DX = 0.0 ! ! D26 D(2,3,8,7) -59.3633 -51.5001 -55.8776 -DE/DX = 0.0 ! ! D27 D(2,3,8,9) -170.6899 -166.4271 -171.6014 -DE/DX = 0.0 ! ! D28 D(2,3,8,19) 68.4997 85.1251 66.568 -DE/DX = 0.0 ! ! D29 D(4,3,8,7) 61.4048 67.624 59.7049 -DE/DX = 0.0 ! ! D30 D(4,3,8,9) -49.9218 -47.3029 -56.0189 -DE/DX = 0.0 ! ! D31 D(4,3,8,19) -170.7321 -155.7508 -177.8495 -DE/DX = 0.0 ! ! D32 D(13,3,8,7) 179.399 179.3767 -178.5206 -DE/DX = 0.0 ! ! D33 D(13,3,8,9) 68.0725 64.4498 65.7557 -DE/DX = 0.0 ! ! D34 D(13,3,8,19) -52.7379 -43.9981 -56.0749 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0053 24.8409 -0.0033 -DE/DX = 0.0 ! ! D36 D(3,4,5,17) -119.6497 -96.1392 -120.4092 -DE/DX = 0.0 ! ! D37 D(3,4,5,18) 124.0818 147.6481 120.7773 -DE/DX = 0.0 ! ! D38 D(14,4,5,6) -124.0766 -96.1515 -120.7895 -DE/DX = 0.0 ! ! D39 D(14,4,5,17) 116.2685 142.8683 118.8046 -DE/DX = 0.0 ! ! D40 D(14,4,5,18) -0.0001 26.6556 -0.0089 -DE/DX = 0.0 ! ! D41 D(15,4,5,6) 119.6614 147.6424 120.3964 -DE/DX = 0.0 ! ! D42 D(15,4,5,17) 0.0065 26.6622 -0.0094 -DE/DX = 0.0 ! ! D43 D(15,4,5,18) -116.262 -89.5505 -118.823 -DE/DX = 0.0 ! ! D44 D(3,4,14,8) -40.3176 -42.48 -30.8143 -DE/DX = 0.0 ! ! D45 D(5,4,14,8) 85.6382 82.6512 90.4148 -DE/DX = 0.0 ! ! D46 D(15,4,14,8) -156.3081 -159.7664 -149.1274 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -32.8783 -17.9679 -55.035 -DE/DX = 0.0 ! ! D48 D(4,5,6,7) 65.9929 62.8009 60.0039 -DE/DX = 0.0 ! ! D49 D(4,5,6,16) 169.406 163.9755 -178.5496 -DE/DX = 0.0 ! ! D50 D(17,5,6,1) 87.8189 103.9371 66.1318 -DE/DX = 0.0 ! ! D51 D(17,5,6,7) -173.3099 -175.2941 -178.8293 -DE/DX = 0.0 ! ! D52 D(17,5,6,16) -69.8968 -74.1195 -57.3828 -DE/DX = 0.0 ! ! D53 D(18,5,6,1) -156.8355 -140.5142 -176.4648 -DE/DX = 0.0 ! ! D54 D(18,5,6,7) -57.9643 -59.7454 -61.4259 -DE/DX = 0.0 ! ! D55 D(18,5,6,16) 45.4488 41.4292 60.0206 -DE/DX = 0.0 ! ! D56 D(1,6,7,8) 59.3742 55.4523 55.8781 -DE/DX = 0.0 ! ! D57 D(1,6,7,10) 170.6988 -175.9623 171.5852 -DE/DX = 0.0 ! ! D58 D(1,6,7,20) -68.4905 -58.2674 -66.5716 -DE/DX = 0.0 ! ! D59 D(5,6,7,8) -61.3924 -67.8012 -59.7002 -DE/DX = 0.0 ! ! D60 D(5,6,7,10) 49.9322 60.7842 56.0069 -DE/DX = 0.0 ! ! D61 D(5,6,7,20) 170.743 178.4791 177.8501 -DE/DX = 0.0 ! ! D62 D(16,6,7,8) -179.3864 -177.9887 178.5261 -DE/DX = 0.0 ! ! D63 D(16,6,7,10) -68.0618 -49.4034 -65.7668 -DE/DX = 0.0 ! ! D64 D(16,6,7,20) 52.749 68.2916 56.0764 -DE/DX = 0.0 ! ! D65 D(6,7,8,3) -0.006 -2.014 -0.003 -DE/DX = 0.0 ! ! D66 D(6,7,8,9) 106.177 128.7406 121.3581 -DE/DX = 0.0 ! ! D67 D(6,7,8,19) -102.6796 -51.2519 -121.5042 -DE/DX = 0.0 ! ! D68 D(10,7,8,3) -106.1831 -130.7504 -121.3569 -DE/DX = 0.0 ! ! D69 D(10,7,8,9) -0.0001 0.0041 0.0042 -DE/DX = 0.0 ! ! D70 D(10,7,8,14) -57.7321 -78.2841 -68.3705 -DE/DX = 0.0 ! ! D71 D(10,7,8,19) 151.1433 -179.9884 117.142 -DE/DX = 0.0 ! ! D72 D(20,7,8,3) 102.6887 49.2391 121.5018 -DE/DX = 0.0 ! ! D73 D(20,7,8,9) -151.1283 179.9936 -117.1371 -DE/DX = 0.0 ! ! D74 D(20,7,8,14) 151.1397 101.7054 174.4882 -DE/DX = 0.0 ! ! D75 D(20,7,8,19) 0.0151 0.0012 0.0007 -DE/DX = 0.0 ! ! D76 D(6,7,10,21) -111.1155 -136.4424 -119.6693 -DE/DX = 0.0 ! ! D77 D(6,7,10,22) 69.0468 43.5472 61.4605 -DE/DX = 0.0 ! ! D78 D(8,7,10,21) 0.5696 -0.0032 -0.7517 -DE/DX = 0.0 ! ! D79 D(8,7,10,22) -179.268 179.9864 -179.622 -DE/DX = 0.0 ! ! D80 D(20,7,10,21) 153.6304 -179.9936 118.0348 -DE/DX = 0.0 ! ! D81 D(20,7,10,22) -26.2072 -0.004 -60.8354 -DE/DX = 0.0 ! ! D82 D(3,8,9,21) 111.1084 107.108 119.6714 -DE/DX = 0.0 ! ! D83 D(3,8,9,23) -69.0634 -72.8877 -61.4656 -DE/DX = 0.0 ! ! D84 D(7,8,9,21) -0.5694 -0.0038 0.7444 -DE/DX = 0.0 ! ! D85 D(7,8,9,23) 179.2587 -179.9996 179.6073 -DE/DX = 0.0 ! ! D86 D(14,8,9,21) 88.8686 83.4415 93.5444 -DE/DX = 0.0 ! ! D87 D(14,8,9,23) -91.3033 -96.5543 -87.5927 -DE/DX = 0.0 ! ! D88 D(19,8,9,21) -153.6458 179.9893 -118.042 -DE/DX = 0.0 ! ! D89 D(19,8,9,23) 26.1824 -0.0064 60.821 -DE/DX = 0.0 ! ! D90 D(7,8,14,4) -71.4215 -67.0794 -71.1365 -DE/DX = 0.0 ! ! D91 D(9,8,14,4) -176.0326 -176.4318 -173.17 -DE/DX = 0.0 ! ! D92 D(19,8,14,4) 79.0129 62.4757 98.4619 -DE/DX = 0.0 ! ! D93 D(8,9,21,10) 0.9257 0.0017 -1.2576 -DE/DX = 0.0 ! ! D94 D(23,9,21,10) -178.9387 179.9979 179.6617 -DE/DX = 0.0 ! ! D95 D(7,10,21,9) -0.9257 0.0007 1.2607 -DE/DX = 0.0 ! ! D96 D(22,10,21,9) 178.946 -179.99 -179.6529 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126501 -1.484818 1.318136 2 6 0 0.170809 -0.088766 1.310407 3 6 0 1.413032 0.528519 1.168749 4 6 0 2.622802 -0.101332 1.767907 5 6 0 2.574530 -1.622606 1.776311 6 6 0 1.327071 -2.181092 1.183587 7 6 0 1.582354 -1.549869 -0.877135 8 6 0 1.627202 -0.140496 -0.885056 9 6 0 3.043360 0.248087 -1.126263 10 6 0 2.970881 -2.030350 -1.113464 11 1 0 -0.837551 -2.011120 1.268242 12 1 0 -0.757973 0.496982 1.254268 13 1 0 1.480370 1.611741 0.976288 14 1 0 3.548535 0.251447 1.236895 15 1 0 2.705028 0.271659 2.827319 16 1 0 1.325607 -3.268439 1.002930 17 1 0 2.633199 -1.988294 2.839827 18 1 0 3.475831 -2.039221 1.249560 19 1 0 0.813071 0.526053 -1.179389 20 1 0 0.727413 -2.166498 -1.164494 21 8 0 3.826430 -0.917935 -1.245928 22 8 0 3.496735 -3.127193 -1.213993 23 8 0 3.637898 1.308048 -1.239065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396776 0.000000 3 C 2.393952 1.394355 0.000000 4 C 2.889263 2.494340 1.489714 0.000000 5 C 2.494345 2.889223 2.519038 1.522063 0.000000 6 C 1.394371 2.393921 2.711016 2.519077 1.489759 7 C 2.634949 2.985401 2.921302 3.190147 2.833810 8 C 2.985525 2.635112 2.170614 2.833896 3.190134 9 C 4.181640 3.781849 2.829080 2.945366 3.484857 10 C 3.781637 4.181543 3.766059 3.484905 2.945190 11 H 1.099491 2.171178 3.394818 3.983842 3.471509 12 H 2.171153 1.099494 2.172917 3.471519 3.983813 13 H 3.396836 2.172167 1.102245 2.205999 3.506883 14 H 3.838168 3.395612 2.154481 1.124015 2.179846 15 H 3.465782 2.975432 2.118039 1.126161 2.170228 16 H 2.172215 3.396826 3.801583 3.506917 2.206058 17 H 2.975326 3.465645 3.258168 2.170195 1.126160 18 H 3.395597 3.838118 3.294687 2.179852 1.124001 19 H 3.279117 2.643782 2.423574 3.515009 4.056555 20 H 2.643716 3.279012 3.630044 4.056647 3.515110 21 O 4.537098 4.537173 3.707747 3.346455 3.346303 22 O 4.524108 5.163954 4.835650 4.337202 3.472198 23 O 5.164231 4.524555 3.369757 3.472557 4.337277 6 7 8 9 10 6 C 0.000000 7 C 2.170297 0.000000 8 C 2.921198 1.410108 0.000000 9 C 3.765895 2.330074 1.488180 0.000000 10 C 2.828652 1.488193 2.330062 2.279626 0.000000 11 H 2.172935 3.266701 3.769739 5.089119 4.491886 12 H 3.394774 3.769564 3.266825 4.492105 5.088999 13 H 3.801586 3.666246 2.560566 2.953509 4.455728 14 H 3.294691 3.402900 2.889259 2.416554 3.326329 15 H 3.258314 4.278007 3.887584 3.968103 4.571618 16 H 1.102253 2.560087 3.665990 4.455344 2.952780 17 H 2.118082 3.887454 4.277983 4.571598 3.967909 18 H 2.154449 2.889213 3.402818 3.326160 2.416388 19 H 3.629943 2.234413 1.092579 2.248172 3.345995 20 H 2.423487 1.092581 2.234367 3.345937 2.248174 21 O 3.707412 2.360344 2.360348 1.409655 1.409602 22 O 3.369115 2.503253 3.538885 3.406722 1.220530 23 O 4.835624 3.538917 2.503297 1.220539 3.406697 11 12 13 14 15 11 H 0.000000 12 H 2.509404 0.000000 13 H 4.310814 2.515976 0.000000 14 H 4.935376 4.313537 2.489102 0.000000 15 H 4.493514 3.810201 2.592668 1.800378 0.000000 16 H 2.516047 4.310786 4.882706 4.169622 4.214676 17 H 3.810053 4.493400 4.214504 2.902356 2.261128 18 H 4.313514 4.935326 4.169660 2.291856 2.902348 19 H 3.892646 2.896845 2.504187 3.660137 4.438235 20 H 2.896801 3.892417 4.407379 4.424010 5.078400 21 O 5.410067 5.410150 4.103841 2.758458 4.389080 22 O 5.117923 6.109787 5.596477 4.174295 5.339588 23 O 6.110082 5.118419 3.107241 2.693468 4.298817 16 17 18 19 20 16 H 0.000000 17 H 2.592828 0.000000 18 H 2.489029 1.800437 0.000000 19 H 4.407196 5.078277 4.423880 0.000000 20 H 2.503964 4.438284 3.660281 2.693954 0.000000 21 O 4.103212 4.388948 2.758199 3.342135 3.342073 22 O 3.106202 4.298400 2.693179 4.533150 2.931642 23 O 5.596200 5.339723 4.174173 2.931676 4.533095 21 22 23 21 O 0.000000 22 O 2.233951 0.000000 23 O 2.233963 4.437557 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.306555 0.698396 -0.663646 2 6 0 2.306593 -0.698380 -0.663665 3 6 0 1.370849 -1.355570 0.134276 4 6 0 0.966063 -0.761134 1.438899 5 6 0 0.966002 0.760929 1.438915 6 6 0 1.370631 1.355445 0.134228 7 6 0 -0.292051 0.705019 -1.099718 8 6 0 -0.292179 -0.705089 -1.099732 9 6 0 -1.425259 -1.139770 -0.238418 10 6 0 -1.425072 1.139856 -0.238383 11 1 0 2.914842 1.254757 -1.391196 12 1 0 2.914863 -1.254647 -1.391307 13 1 0 1.212229 -2.441434 0.030913 14 1 0 -0.044670 -1.146065 1.744929 15 1 0 1.693041 -1.130668 2.215550 16 1 0 1.211736 2.441272 0.030811 17 1 0 1.693047 1.130461 2.215502 18 1 0 -0.044743 1.145791 1.744945 19 1 0 0.065971 -1.347075 -1.908009 20 1 0 0.066027 1.346880 -1.908129 21 8 0 -2.077334 0.000121 0.274002 22 8 0 -1.885765 2.218875 0.098026 23 8 0 -1.886293 -2.218682 0.097905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200794 0.8808088 0.6753858 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45668 -1.44457 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97165 -0.89236 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81028 -0.67967 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58330 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48018 -0.46964 -0.45538 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34274 Alpha virt. eigenvalues -- -0.04046 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17568 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148942 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148989 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080688 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151504 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080732 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.205132 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.205236 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.677298 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.677308 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859923 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859925 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861896 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892510 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897106 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861885 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897105 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892508 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829374 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829388 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264534 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263262 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263245 Mulliken charges: 1 1 C -0.148942 2 C -0.148989 3 C -0.080688 4 C -0.151512 5 C -0.151504 6 C -0.080732 7 C -0.205132 8 C -0.205236 9 C 0.322702 10 C 0.322692 11 H 0.140077 12 H 0.140075 13 H 0.138104 14 H 0.107490 15 H 0.102894 16 H 0.138115 17 H 0.102895 18 H 0.107492 19 H 0.170626 20 H 0.170612 21 O -0.264534 22 O -0.263262 23 O -0.263245 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008864 2 C -0.008915 3 C 0.057416 4 C 0.058872 5 C 0.058883 6 C 0.057384 7 C -0.034520 8 C -0.034610 9 C 0.322702 10 C 0.322692 21 O -0.264534 22 O -0.263262 23 O -0.263245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2720 Y= -0.0004 Z= -1.7787 Tot= 5.5639 N-N= 4.705563336926D+02 E-N=-8.432641112471D+02 KE=-4.715044289378D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RAM1|ZDO|C10H10O3|AL1913|15-Oct-201 5|0||# opt=qst2 freq am1 geom=connectivity integral=grid=ultrafine||Ti tle Card Required||0,1|C,0.1265010251,-1.48481763,1.3181359072|C,0.170 8088648,-0.088765877,1.3104069034|C,1.4130317423,0.5285194817,1.168748 7863|C,2.6228018112,-0.1013322945,1.767906844|C,2.5745304012,-1.622606 2452,1.7763109124|C,1.3270711573,-2.1810922479,1.1835869273|C,1.582354 3397,-1.5498686041,-0.8771350576|C,1.6272024663,-0.1404958562,-0.88505 60574|C,3.043359718,0.2480871101,-1.1262632944|C,2.9708805748,-2.03034 99435,-1.1134636059|H,-0.837550627,-2.0111201577,1.268241673|H,-0.7579 728056,0.4969824498,1.2542681489|H,1.4803695762,1.6117413311,0.9762882 307|H,3.5485352427,0.2514466021,1.2368951214|H,2.7050279033,0.27165856 38,2.8273194375|H,1.3256073774,-3.2684391451,1.0029296952|H,2.63319865 93,-1.9882939018,2.8398269597|H,3.4758310239,-2.0392205692,1.249559604 3|H,0.8130705458,0.5260525292,-1.1793888997|H,0.7274127583,-2.16649845 49,-1.1644943047|O,3.8264302958,-0.9179350522,-1.2459282669|O,3.496734 6696,-3.1271925361,-1.2139934186|O,3.6378978398,1.3080475274,-1.239064 756||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=4.170e-009| RMSF=9.290e-006|Dipole=-1.9270264,0.0671275,1.036279|PG=C01 [X(C10H10O 3)]||@ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 2 minutes 6.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 17:04:39 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1265010251,-1.48481763,1.3181359072 C,0,0.1708088648,-0.088765877,1.3104069034 C,0,1.4130317423,0.5285194817,1.1687487863 C,0,2.6228018112,-0.1013322945,1.767906844 C,0,2.5745304012,-1.6226062452,1.7763109124 C,0,1.3270711573,-2.1810922479,1.1835869273 C,0,1.5823543397,-1.5498686041,-0.8771350576 C,0,1.6272024663,-0.1404958562,-0.8850560574 C,0,3.043359718,0.2480871101,-1.1262632944 C,0,2.9708805748,-2.0303499435,-1.1134636059 H,0,-0.837550627,-2.0111201577,1.268241673 H,0,-0.7579728056,0.4969824498,1.2542681489 H,0,1.4803695762,1.6117413311,0.9762882307 H,0,3.5485352427,0.2514466021,1.2368951214 H,0,2.7050279033,0.2716585638,2.8273194375 H,0,1.3256073774,-3.2684391451,1.0029296952 H,0,2.6331986593,-1.9882939018,2.8398269597 H,0,3.4758310239,-2.0392205692,1.2495596043 H,0,0.8130705458,0.5260525292,-1.1793888997 H,0,0.7274127583,-2.1664984549,-1.1644943047 O,0,3.8264302958,-0.9179350522,-1.2459282669 O,0,3.4967346696,-3.1271925361,-1.2139934186 O,0,3.6378978398,1.3080475274,-1.239064756 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0995 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4897 calculate D2E/DX2 analytically ! ! R7 R(3,8) 2.1706 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.1022 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5221 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.124 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.1262 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4898 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.124 calculate D2E/DX2 analytically ! ! R15 R(6,7) 2.1703 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.1023 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.4101 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.4882 calculate D2E/DX2 analytically ! ! R19 R(7,20) 1.0926 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.4882 calculate D2E/DX2 analytically ! ! R21 R(8,14) 2.8893 calculate D2E/DX2 analytically ! ! R22 R(8,19) 1.0926 calculate D2E/DX2 analytically ! ! R23 R(9,21) 1.4097 calculate D2E/DX2 analytically ! ! R24 R(9,23) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(10,21) 1.4096 calculate D2E/DX2 analytically ! ! R26 R(10,22) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.1149 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 120.3973 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 120.7667 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.1185 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.3947 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 120.7662 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.699 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 92.7273 calculate D2E/DX2 analytically ! ! A9 A(2,3,13) 120.4793 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 99.7944 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 115.8565 calculate D2E/DX2 analytically ! ! A12 A(8,3,13) 97.5653 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.5186 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 110.2503 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 107.3146 calculate D2E/DX2 analytically ! ! A16 A(5,4,14) 110.0245 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 109.1569 calculate D2E/DX2 analytically ! ! A18 A(14,4,15) 106.2804 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.5187 calculate D2E/DX2 analytically ! ! A20 A(4,5,17) 109.1544 calculate D2E/DX2 analytically ! ! A21 A(4,5,18) 110.0258 calculate D2E/DX2 analytically ! ! A22 A(6,5,17) 107.315 calculate D2E/DX2 analytically ! ! A23 A(6,5,18) 110.2454 calculate D2E/DX2 analytically ! ! A24 A(17,5,18) 106.2864 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.6952 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 92.7321 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 120.4819 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 99.8023 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 115.8575 calculate D2E/DX2 analytically ! ! A30 A(7,6,16) 97.5532 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 107.4438 calculate D2E/DX2 analytically ! ! A32 A(6,7,10) 99.5919 calculate D2E/DX2 analytically ! ! A33 A(6,7,20) 89.6299 calculate D2E/DX2 analytically ! ! A34 A(8,7,10) 106.9853 calculate D2E/DX2 analytically ! ! A35 A(8,7,20) 125.9794 calculate D2E/DX2 analytically ! ! A36 A(10,7,20) 120.405 calculate D2E/DX2 analytically ! ! A37 A(3,8,7) 107.4336 calculate D2E/DX2 analytically ! ! A38 A(3,8,9) 99.6003 calculate D2E/DX2 analytically ! ! A39 A(3,8,19) 89.6185 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 106.9869 calculate D2E/DX2 analytically ! ! A41 A(7,8,14) 98.7781 calculate D2E/DX2 analytically ! ! A42 A(7,8,19) 125.9844 calculate D2E/DX2 analytically ! ! A43 A(9,8,14) 56.6884 calculate D2E/DX2 analytically ! ! A44 A(9,8,19) 120.406 calculate D2E/DX2 analytically ! ! A45 A(14,8,19) 127.6334 calculate D2E/DX2 analytically ! ! A46 A(8,9,21) 109.0501 calculate D2E/DX2 analytically ! ! A47 A(8,9,23) 134.8519 calculate D2E/DX2 analytically ! ! A48 A(21,9,23) 116.0978 calculate D2E/DX2 analytically ! ! A49 A(7,10,21) 109.052 calculate D2E/DX2 analytically ! ! A50 A(7,10,22) 134.8465 calculate D2E/DX2 analytically ! ! A51 A(21,10,22) 116.1013 calculate D2E/DX2 analytically ! ! A52 A(4,14,8) 75.9187 calculate D2E/DX2 analytically ! ! A53 A(9,21,10) 107.9169 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0074 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 170.3412 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -170.3538 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,12) -0.0052 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 34.3583 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -68.552 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -168.9678 calculate D2E/DX2 analytically ! ! D8 D(11,1,6,5) -155.3326 calculate D2E/DX2 analytically ! ! D9 D(11,1,6,7) 101.7572 calculate D2E/DX2 analytically ! ! D10 D(11,1,6,16) 1.3414 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -34.3454 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) 68.5534 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,13) 168.98 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,4) 155.3434 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,8) -101.7577 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,13) -1.3311 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 32.8666 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,14) 156.8259 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,15) -87.8334 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,5) -65.9951 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,14) 57.9642 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,15) 173.3049 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,5) -169.4175 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,14) -45.4583 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,15) 69.8825 calculate D2E/DX2 analytically ! ! D26 D(2,3,8,7) -59.3633 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,9) -170.6899 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,19) 68.4997 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,7) 61.4048 calculate D2E/DX2 analytically ! ! D30 D(4,3,8,9) -49.9218 calculate D2E/DX2 analytically ! ! D31 D(4,3,8,19) -170.7321 calculate D2E/DX2 analytically ! ! D32 D(13,3,8,7) 179.399 calculate D2E/DX2 analytically ! ! D33 D(13,3,8,9) 68.0725 calculate D2E/DX2 analytically ! ! D34 D(13,3,8,19) -52.7379 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0053 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,17) -119.6497 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,18) 124.0818 calculate D2E/DX2 analytically ! ! D38 D(14,4,5,6) -124.0766 calculate D2E/DX2 analytically ! ! D39 D(14,4,5,17) 116.2685 calculate D2E/DX2 analytically ! ! D40 D(14,4,5,18) -0.0001 calculate D2E/DX2 analytically ! ! D41 D(15,4,5,6) 119.6614 calculate D2E/DX2 analytically ! ! D42 D(15,4,5,17) 0.0065 calculate D2E/DX2 analytically ! ! D43 D(15,4,5,18) -116.262 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,8) -40.3176 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,8) 85.6382 calculate D2E/DX2 analytically ! ! D46 D(15,4,14,8) -156.3081 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -32.8783 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,7) 65.9929 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,16) 169.406 calculate D2E/DX2 analytically ! ! D50 D(17,5,6,1) 87.8189 calculate D2E/DX2 analytically ! ! D51 D(17,5,6,7) -173.3099 calculate D2E/DX2 analytically ! ! D52 D(17,5,6,16) -69.8968 calculate D2E/DX2 analytically ! ! D53 D(18,5,6,1) -156.8355 calculate D2E/DX2 analytically ! ! D54 D(18,5,6,7) -57.9643 calculate D2E/DX2 analytically ! ! D55 D(18,5,6,16) 45.4488 calculate D2E/DX2 analytically ! ! D56 D(1,6,7,8) 59.3742 calculate D2E/DX2 analytically ! ! D57 D(1,6,7,10) 170.6988 calculate D2E/DX2 analytically ! ! D58 D(1,6,7,20) -68.4905 calculate D2E/DX2 analytically ! ! D59 D(5,6,7,8) -61.3924 calculate D2E/DX2 analytically ! ! D60 D(5,6,7,10) 49.9322 calculate D2E/DX2 analytically ! ! D61 D(5,6,7,20) 170.743 calculate D2E/DX2 analytically ! ! D62 D(16,6,7,8) -179.3864 calculate D2E/DX2 analytically ! ! D63 D(16,6,7,10) -68.0618 calculate D2E/DX2 analytically ! ! D64 D(16,6,7,20) 52.749 calculate D2E/DX2 analytically ! ! D65 D(6,7,8,3) -0.006 calculate D2E/DX2 analytically ! ! D66 D(6,7,8,9) 106.177 calculate D2E/DX2 analytically ! ! D67 D(6,7,8,19) -102.6796 calculate D2E/DX2 analytically ! ! D68 D(10,7,8,3) -106.1831 calculate D2E/DX2 analytically ! ! D69 D(10,7,8,9) -0.0001 calculate D2E/DX2 analytically ! ! D70 D(10,7,8,14) -57.7321 calculate D2E/DX2 analytically ! ! D71 D(10,7,8,19) 151.1433 calculate D2E/DX2 analytically ! ! D72 D(20,7,8,3) 102.6887 calculate D2E/DX2 analytically ! ! D73 D(20,7,8,9) -151.1283 calculate D2E/DX2 analytically ! ! D74 D(20,7,8,14) 151.1397 calculate D2E/DX2 analytically ! ! D75 D(20,7,8,19) 0.0151 calculate D2E/DX2 analytically ! ! D76 D(6,7,10,21) -111.1155 calculate D2E/DX2 analytically ! ! D77 D(6,7,10,22) 69.0468 calculate D2E/DX2 analytically ! ! D78 D(8,7,10,21) 0.5696 calculate D2E/DX2 analytically ! ! D79 D(8,7,10,22) -179.268 calculate D2E/DX2 analytically ! ! D80 D(20,7,10,21) 153.6304 calculate D2E/DX2 analytically ! ! D81 D(20,7,10,22) -26.2072 calculate D2E/DX2 analytically ! ! D82 D(3,8,9,21) 111.1084 calculate D2E/DX2 analytically ! ! D83 D(3,8,9,23) -69.0634 calculate D2E/DX2 analytically ! ! D84 D(7,8,9,21) -0.5694 calculate D2E/DX2 analytically ! ! D85 D(7,8,9,23) 179.2587 calculate D2E/DX2 analytically ! ! D86 D(14,8,9,21) 88.8686 calculate D2E/DX2 analytically ! ! D87 D(14,8,9,23) -91.3033 calculate D2E/DX2 analytically ! ! D88 D(19,8,9,21) -153.6458 calculate D2E/DX2 analytically ! ! D89 D(19,8,9,23) 26.1824 calculate D2E/DX2 analytically ! ! D90 D(7,8,14,4) -71.4215 calculate D2E/DX2 analytically ! ! D91 D(9,8,14,4) -176.0326 calculate D2E/DX2 analytically ! ! D92 D(19,8,14,4) 79.0129 calculate D2E/DX2 analytically ! ! D93 D(8,9,21,10) 0.9257 calculate D2E/DX2 analytically ! ! D94 D(23,9,21,10) -178.9387 calculate D2E/DX2 analytically ! ! D95 D(7,10,21,9) -0.9257 calculate D2E/DX2 analytically ! ! D96 D(22,10,21,9) 178.946 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126501 -1.484818 1.318136 2 6 0 0.170809 -0.088766 1.310407 3 6 0 1.413032 0.528519 1.168749 4 6 0 2.622802 -0.101332 1.767907 5 6 0 2.574530 -1.622606 1.776311 6 6 0 1.327071 -2.181092 1.183587 7 6 0 1.582354 -1.549869 -0.877135 8 6 0 1.627202 -0.140496 -0.885056 9 6 0 3.043360 0.248087 -1.126263 10 6 0 2.970881 -2.030350 -1.113464 11 1 0 -0.837551 -2.011120 1.268242 12 1 0 -0.757973 0.496982 1.254268 13 1 0 1.480370 1.611741 0.976288 14 1 0 3.548535 0.251447 1.236895 15 1 0 2.705028 0.271659 2.827319 16 1 0 1.325607 -3.268439 1.002930 17 1 0 2.633199 -1.988294 2.839827 18 1 0 3.475831 -2.039221 1.249560 19 1 0 0.813071 0.526053 -1.179389 20 1 0 0.727413 -2.166498 -1.164494 21 8 0 3.826430 -0.917935 -1.245928 22 8 0 3.496735 -3.127193 -1.213993 23 8 0 3.637898 1.308048 -1.239065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396776 0.000000 3 C 2.393952 1.394355 0.000000 4 C 2.889263 2.494340 1.489714 0.000000 5 C 2.494345 2.889223 2.519038 1.522063 0.000000 6 C 1.394371 2.393921 2.711016 2.519077 1.489759 7 C 2.634949 2.985401 2.921302 3.190147 2.833810 8 C 2.985525 2.635112 2.170614 2.833896 3.190134 9 C 4.181640 3.781849 2.829080 2.945366 3.484857 10 C 3.781637 4.181543 3.766059 3.484905 2.945190 11 H 1.099491 2.171178 3.394818 3.983842 3.471509 12 H 2.171153 1.099494 2.172917 3.471519 3.983813 13 H 3.396836 2.172167 1.102245 2.205999 3.506883 14 H 3.838168 3.395612 2.154481 1.124015 2.179846 15 H 3.465782 2.975432 2.118039 1.126161 2.170228 16 H 2.172215 3.396826 3.801583 3.506917 2.206058 17 H 2.975326 3.465645 3.258168 2.170195 1.126160 18 H 3.395597 3.838118 3.294687 2.179852 1.124001 19 H 3.279117 2.643782 2.423574 3.515009 4.056555 20 H 2.643716 3.279012 3.630044 4.056647 3.515110 21 O 4.537098 4.537173 3.707747 3.346455 3.346303 22 O 4.524108 5.163954 4.835650 4.337202 3.472198 23 O 5.164231 4.524555 3.369757 3.472557 4.337277 6 7 8 9 10 6 C 0.000000 7 C 2.170297 0.000000 8 C 2.921198 1.410108 0.000000 9 C 3.765895 2.330074 1.488180 0.000000 10 C 2.828652 1.488193 2.330062 2.279626 0.000000 11 H 2.172935 3.266701 3.769739 5.089119 4.491886 12 H 3.394774 3.769564 3.266825 4.492105 5.088999 13 H 3.801586 3.666246 2.560566 2.953509 4.455728 14 H 3.294691 3.402900 2.889259 2.416554 3.326329 15 H 3.258314 4.278007 3.887584 3.968103 4.571618 16 H 1.102253 2.560087 3.665990 4.455344 2.952780 17 H 2.118082 3.887454 4.277983 4.571598 3.967909 18 H 2.154449 2.889213 3.402818 3.326160 2.416388 19 H 3.629943 2.234413 1.092579 2.248172 3.345995 20 H 2.423487 1.092581 2.234367 3.345937 2.248174 21 O 3.707412 2.360344 2.360348 1.409655 1.409602 22 O 3.369115 2.503253 3.538885 3.406722 1.220530 23 O 4.835624 3.538917 2.503297 1.220539 3.406697 11 12 13 14 15 11 H 0.000000 12 H 2.509404 0.000000 13 H 4.310814 2.515976 0.000000 14 H 4.935376 4.313537 2.489102 0.000000 15 H 4.493514 3.810201 2.592668 1.800378 0.000000 16 H 2.516047 4.310786 4.882706 4.169622 4.214676 17 H 3.810053 4.493400 4.214504 2.902356 2.261128 18 H 4.313514 4.935326 4.169660 2.291856 2.902348 19 H 3.892646 2.896845 2.504187 3.660137 4.438235 20 H 2.896801 3.892417 4.407379 4.424010 5.078400 21 O 5.410067 5.410150 4.103841 2.758458 4.389080 22 O 5.117923 6.109787 5.596477 4.174295 5.339588 23 O 6.110082 5.118419 3.107241 2.693468 4.298817 16 17 18 19 20 16 H 0.000000 17 H 2.592828 0.000000 18 H 2.489029 1.800437 0.000000 19 H 4.407196 5.078277 4.423880 0.000000 20 H 2.503964 4.438284 3.660281 2.693954 0.000000 21 O 4.103212 4.388948 2.758199 3.342135 3.342073 22 O 3.106202 4.298400 2.693179 4.533150 2.931642 23 O 5.596200 5.339723 4.174173 2.931676 4.533095 21 22 23 21 O 0.000000 22 O 2.233951 0.000000 23 O 2.233963 4.437557 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.306555 0.698396 -0.663646 2 6 0 2.306593 -0.698380 -0.663665 3 6 0 1.370849 -1.355570 0.134276 4 6 0 0.966063 -0.761134 1.438899 5 6 0 0.966002 0.760929 1.438915 6 6 0 1.370631 1.355445 0.134228 7 6 0 -0.292051 0.705019 -1.099718 8 6 0 -0.292179 -0.705089 -1.099732 9 6 0 -1.425259 -1.139770 -0.238418 10 6 0 -1.425072 1.139856 -0.238383 11 1 0 2.914842 1.254757 -1.391196 12 1 0 2.914863 -1.254647 -1.391307 13 1 0 1.212229 -2.441434 0.030913 14 1 0 -0.044670 -1.146065 1.744929 15 1 0 1.693041 -1.130668 2.215550 16 1 0 1.211736 2.441272 0.030811 17 1 0 1.693047 1.130461 2.215502 18 1 0 -0.044743 1.145791 1.744945 19 1 0 0.065971 -1.347075 -1.908009 20 1 0 0.066027 1.346880 -1.908129 21 8 0 -2.077334 0.000121 0.274002 22 8 0 -1.885765 2.218875 0.098026 23 8 0 -1.886293 -2.218682 0.097905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200794 0.8808088 0.6753858 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5563336926 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\exoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.504198345854E-01 A.U. after 2 cycles NFock= 1 Conv=0.43D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.77D-08 Max=5.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.72D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45668 -1.44457 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97165 -0.89236 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81028 -0.67967 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58330 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48018 -0.46964 -0.45538 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34274 Alpha virt. eigenvalues -- -0.04046 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17568 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148942 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148989 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080688 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151504 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080732 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.205132 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.205236 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.677298 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.677308 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859923 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859925 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861896 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892510 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897106 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861885 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897105 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892508 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829374 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829388 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264534 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263262 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263245 Mulliken charges: 1 1 C -0.148942 2 C -0.148989 3 C -0.080688 4 C -0.151512 5 C -0.151504 6 C -0.080732 7 C -0.205132 8 C -0.205236 9 C 0.322702 10 C 0.322692 11 H 0.140077 12 H 0.140075 13 H 0.138104 14 H 0.107490 15 H 0.102894 16 H 0.138115 17 H 0.102895 18 H 0.107492 19 H 0.170626 20 H 0.170612 21 O -0.264534 22 O -0.263262 23 O -0.263245 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008864 2 C -0.008915 3 C 0.057416 4 C 0.058872 5 C 0.058883 6 C 0.057384 7 C -0.034520 8 C -0.034610 9 C 0.322702 10 C 0.322692 21 O -0.264534 22 O -0.263262 23 O -0.263245 APT charges: 1 1 C -0.156989 2 C -0.157214 3 C -0.119286 4 C -0.063216 5 C -0.063135 6 C -0.119651 7 C -0.135797 8 C -0.136234 9 C 1.155093 10 C 1.154905 11 H 0.140657 12 H 0.140641 13 H 0.098351 14 H 0.057115 15 H 0.058142 16 H 0.098391 17 H 0.058134 18 H 0.057109 19 H 0.094456 20 H 0.094412 21 O -0.819595 22 O -0.718135 23 O -0.718174 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016332 2 C -0.016573 3 C -0.020935 4 C 0.052042 5 C 0.052109 6 C -0.021260 7 C -0.041385 8 C -0.041778 9 C 1.155093 10 C 1.154905 21 O -0.819595 22 O -0.718135 23 O -0.718174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2720 Y= -0.0004 Z= -1.7787 Tot= 5.5639 N-N= 4.705563336926D+02 E-N=-8.432641112373D+02 KE=-4.715044289355D+01 Exact polarizability: 112.806 0.006 122.740 -7.074 -0.001 70.266 Approx polarizability: 87.608 0.010 117.869 -8.114 -0.001 51.676 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 --- -812.0975 -2.0556 -1.6901 -0.1508 -0.0046 0.7199 Low frequencies --- 1.3922 60.8022 123.8405 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3405973 16.5353629 8.9862739 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 -- -812.0975 60.8021 123.8405 Red. masses -- 7.0433 4.4890 7.1637 Frc consts -- 2.7368 0.0098 0.0647 IR Inten -- 96.9563 0.5529 0.0411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 2 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 3 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 4 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 5 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 6 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 7 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 8 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 9 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 10 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 11 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 12 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 13 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 14 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 15 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 16 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 17 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 18 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 19 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 20 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 21 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 23 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 139.1725 167.4713 218.8794 Red. masses -- 8.3633 14.4001 4.4259 Frc consts -- 0.0954 0.2380 0.1249 IR Inten -- 4.1519 0.3665 0.2165 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 2 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 4 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 5 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 6 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 7 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 8 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 9 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 0.07 -0.03 10 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 0.07 0.03 11 1 0.04 0.00 -0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 12 1 0.04 0.00 -0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 13 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 14 1 0.24 0.01 0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 15 1 0.26 -0.01 0.02 -0.10 0.00 0.00 0.24 0.19 0.11 16 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 17 1 0.26 0.01 0.02 -0.10 0.00 0.00 -0.24 0.19 -0.11 18 1 0.24 -0.01 0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 19 1 0.04 0.01 0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 20 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 21 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 22 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 23 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 7 8 9 A A A Frequencies -- 234.7141 257.6730 359.3916 Red. masses -- 3.8324 1.9121 3.0029 Frc consts -- 0.1244 0.0748 0.2285 IR Inten -- 3.3463 0.1325 2.8092 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 2 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 3 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 4 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 5 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 6 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 7 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 8 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 9 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 10 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 11 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 12 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 13 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 14 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 15 1 -0.23 0.01 -0.05 0.40 0.20 -0.14 0.33 -0.01 -0.12 16 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 17 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 18 1 -0.15 0.01 -0.26 -0.27 -0.11 -0.29 0.20 0.00 0.24 19 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 20 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 21 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 22 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 23 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 10 11 12 A A A Frequencies -- 390.6281 446.5960 500.8094 Red. masses -- 11.0341 7.0445 2.1240 Frc consts -- 0.9920 0.8278 0.3139 IR Inten -- 19.5884 0.0297 0.0486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.06 0.04 0.00 0.06 0.13 0.02 0.13 2 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 -0.13 0.02 -0.13 3 6 0.04 -0.01 0.05 0.10 -0.01 0.05 0.08 -0.03 0.07 4 6 -0.03 0.00 0.02 0.05 0.07 0.00 -0.02 0.00 0.02 5 6 -0.03 0.00 0.02 -0.05 0.07 0.00 0.02 0.00 -0.02 6 6 0.04 0.01 0.05 -0.10 -0.01 -0.05 -0.08 -0.03 -0.07 7 6 0.16 0.02 -0.10 0.21 0.02 0.29 0.00 -0.01 -0.04 8 6 0.16 -0.02 -0.10 -0.21 0.02 -0.29 0.00 -0.01 0.04 9 6 0.13 -0.01 -0.12 -0.14 -0.07 -0.26 0.01 0.02 0.04 10 6 0.13 0.01 -0.12 0.14 -0.07 0.26 -0.01 0.02 -0.04 11 1 -0.15 0.00 -0.13 0.14 0.04 0.18 0.42 0.06 0.40 12 1 -0.15 0.00 -0.13 -0.14 0.04 -0.18 -0.42 0.06 -0.40 13 1 0.12 -0.03 0.10 0.02 0.01 0.05 0.10 -0.03 0.08 14 1 -0.06 0.01 -0.05 0.05 0.03 -0.05 -0.08 0.04 -0.11 15 1 -0.10 -0.01 0.08 0.04 0.14 0.04 -0.17 -0.01 0.16 16 1 0.12 0.03 0.10 -0.02 0.01 -0.05 -0.10 -0.03 -0.08 17 1 -0.10 0.01 0.08 -0.04 0.14 -0.04 0.17 -0.01 -0.16 18 1 -0.06 -0.01 -0.05 -0.05 0.03 0.05 0.08 0.04 0.11 19 1 0.20 0.02 -0.12 -0.10 0.17 -0.34 0.02 -0.07 0.09 20 1 0.20 -0.02 -0.12 0.10 0.17 0.34 -0.02 -0.07 -0.09 21 8 0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 0.02 0.00 22 8 -0.31 -0.28 0.25 0.02 0.01 -0.15 -0.02 -0.01 0.03 23 8 -0.31 0.28 0.25 -0.02 0.01 0.15 0.02 -0.01 -0.03 13 14 15 A A A Frequencies -- 554.9257 581.9249 601.5059 Red. masses -- 6.2307 5.5740 5.5631 Frc consts -- 1.1305 1.1121 1.1859 IR Inten -- 17.4600 0.4707 1.3395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 0.14 -0.02 -0.16 2 6 0.05 -0.02 0.00 -0.12 0.18 0.16 0.14 0.02 -0.16 3 6 0.01 0.00 -0.03 -0.10 0.07 0.12 0.03 0.31 0.04 4 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 -0.05 0.03 0.18 5 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 -0.05 -0.03 0.18 6 6 -0.01 0.00 0.03 0.10 0.07 -0.12 0.03 -0.31 0.04 7 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 -0.04 0.01 -0.04 8 6 -0.19 -0.14 0.01 -0.05 -0.01 -0.02 -0.04 -0.01 -0.04 9 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 10 6 0.23 0.13 -0.06 0.07 0.01 0.03 -0.09 0.00 -0.09 11 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 -0.03 0.19 -0.13 12 1 0.15 0.00 0.08 -0.19 0.03 0.21 -0.03 -0.19 -0.13 13 1 0.01 -0.01 0.02 0.01 0.07 -0.10 0.03 0.30 0.06 14 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 -0.12 -0.02 -0.08 15 1 0.05 0.05 -0.07 0.01 -0.14 0.19 -0.22 -0.13 0.24 16 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 0.03 -0.30 0.06 17 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 -0.22 0.13 0.24 18 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 -0.12 0.02 -0.08 19 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 -0.03 0.00 -0.04 20 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 -0.03 0.00 -0.04 21 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 0.07 22 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 0.02 0.01 0.02 23 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 674.2315 698.0952 734.5430 Red. masses -- 6.7831 12.1756 6.0648 Frc consts -- 1.8167 3.4960 1.9280 IR Inten -- 9.2665 0.8729 4.8192 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 3 6 -0.02 0.13 -0.02 0.01 0.02 0.00 0.04 0.00 0.02 4 6 -0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 5 6 -0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 6 6 -0.02 -0.13 -0.02 0.01 -0.02 0.00 -0.04 0.00 -0.02 7 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 0.23 0.20 0.07 8 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 -0.23 0.20 -0.07 9 6 0.27 0.03 0.32 0.05 -0.39 0.04 0.09 -0.06 0.30 10 6 0.27 -0.03 0.33 0.05 0.39 0.04 -0.09 -0.06 -0.30 11 1 -0.07 0.06 -0.07 0.02 0.01 0.01 -0.03 0.00 -0.03 12 1 -0.07 -0.06 -0.07 0.02 -0.01 0.01 0.03 0.00 0.03 13 1 -0.23 0.17 -0.13 0.01 0.02 -0.01 -0.12 0.04 -0.10 14 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 15 1 0.05 0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 16 1 -0.23 -0.17 -0.13 0.01 -0.02 -0.01 0.12 0.04 0.10 17 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 18 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 19 1 -0.29 -0.08 -0.12 0.01 0.25 -0.13 -0.42 0.22 -0.16 20 1 -0.29 0.08 -0.12 0.01 -0.25 -0.13 0.42 0.22 0.16 21 8 -0.13 0.00 -0.16 0.31 0.00 -0.27 0.00 -0.03 0.00 22 8 -0.05 -0.05 -0.08 -0.13 0.38 0.07 0.09 -0.11 0.02 23 8 -0.05 0.05 -0.08 -0.13 -0.37 0.07 -0.09 -0.11 -0.02 19 20 21 A A A Frequencies -- 771.5534 802.3090 819.7026 Red. masses -- 5.8252 1.1454 1.2142 Frc consts -- 2.0431 0.4344 0.4807 IR Inten -- 7.5748 72.0698 0.3880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 2 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 3 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 4 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 5 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 6 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 7 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 8 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 9 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 10 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 11 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.02 0.04 12 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.02 0.04 13 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 14 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 15 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 16 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 17 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 18 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 19 1 0.24 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 20 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5473 891.9164 971.0751 Red. masses -- 1.5087 1.1532 1.4853 Frc consts -- 0.6845 0.5405 0.8252 IR Inten -- 1.2851 13.6500 1.0164 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.02 0.05 -0.01 0.04 0.00 0.03 -0.09 2 6 -0.08 0.04 0.02 0.05 0.01 0.04 0.00 0.03 0.09 3 6 -0.03 -0.08 -0.01 0.01 -0.02 0.01 0.01 -0.05 0.01 4 6 -0.03 0.02 -0.06 -0.02 -0.01 0.00 -0.02 0.02 -0.07 5 6 0.03 0.02 0.06 -0.02 0.01 0.00 0.02 0.02 0.07 6 6 0.03 -0.08 0.01 0.01 0.02 0.01 -0.01 -0.05 -0.01 7 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.06 0.01 0.02 8 6 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.06 0.01 -0.02 9 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 10 6 0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 11 1 -0.05 0.01 -0.15 -0.29 -0.06 -0.28 0.25 0.03 0.13 12 1 0.05 0.01 0.15 -0.29 0.06 -0.28 -0.25 0.03 -0.13 13 1 0.51 -0.18 0.28 0.24 -0.06 0.09 -0.18 -0.01 -0.15 14 1 0.03 0.03 0.11 0.04 -0.08 0.07 0.02 0.02 0.05 15 1 0.14 0.03 -0.19 0.06 0.09 -0.02 0.11 0.00 -0.18 16 1 -0.51 -0.18 -0.28 0.24 0.06 0.09 0.18 -0.01 0.15 17 1 -0.14 0.03 0.19 0.06 -0.09 -0.02 -0.11 0.00 0.18 18 1 -0.03 0.03 -0.11 0.04 0.08 0.07 -0.02 0.02 -0.05 19 1 -0.02 0.07 -0.02 -0.38 0.09 -0.28 0.41 -0.16 0.32 20 1 0.02 0.07 0.02 -0.38 -0.09 -0.28 -0.41 -0.16 -0.32 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 976.7507 984.8594 996.8443 Red. masses -- 1.3221 1.4605 2.0545 Frc consts -- 0.7431 0.8346 1.2029 IR Inten -- 0.0540 2.7339 0.1074 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 2 6 0.02 0.00 0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 3 6 -0.07 0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 4 6 0.03 0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 5 6 0.03 -0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 6 6 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.02 0.14 0.01 7 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 8 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 9 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 10 6 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 11 1 -0.20 0.00 -0.14 0.41 0.04 0.39 0.02 -0.11 0.11 12 1 -0.20 0.00 -0.13 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 13 1 0.37 -0.05 0.28 0.15 -0.03 0.07 0.34 0.05 0.28 14 1 -0.04 0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 0.18 15 1 -0.03 -0.15 -0.06 0.03 0.00 -0.04 0.08 -0.14 -0.13 16 1 0.37 0.05 0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 17 1 -0.03 0.15 -0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 18 1 -0.04 -0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 19 1 0.26 -0.17 0.23 -0.24 0.13 -0.22 0.28 -0.11 0.22 20 1 0.26 0.17 0.23 0.24 0.13 0.22 -0.29 -0.11 -0.22 21 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1166 1063.8840 1069.0144 Red. masses -- 1.6383 2.0730 2.1183 Frc consts -- 1.0827 1.3824 1.4263 IR Inten -- 0.0590 1.9132 19.0417 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 2 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 3 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 4 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 5 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 6 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 7 6 0.00 0.00 0.04 -0.01 -0.01 0.04 -0.08 -0.03 0.08 8 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 9 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 10 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 11 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 12 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 13 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 14 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.13 15 1 -0.21 -0.05 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 16 1 -0.17 -0.03 -0.17 -0.31 -0.08 0.41 0.06 0.00 0.06 17 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 18 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.13 19 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 20 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 21 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 22 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 23 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9857 1099.6001 1101.8504 Red. masses -- 1.1735 5.1386 1.6992 Frc consts -- 0.8305 3.6607 1.2154 IR Inten -- 3.2087 2.8609 9.3746 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 2 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 3 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 0.06 0.08 0.08 4 6 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.10 5 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.02 -0.01 0.10 6 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 -0.06 0.08 -0.08 7 6 -0.05 -0.03 0.03 0.23 0.01 -0.20 -0.04 -0.02 -0.01 8 6 -0.05 0.03 0.03 0.23 -0.01 -0.20 0.03 -0.02 0.01 9 6 0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 -0.01 0.00 10 6 0.03 0.00 0.00 -0.01 0.07 0.04 0.00 -0.01 0.00 11 1 -0.01 0.00 -0.01 0.02 0.02 0.02 0.15 -0.36 -0.20 12 1 -0.01 0.00 -0.01 0.01 -0.03 0.02 -0.15 -0.36 0.20 13 1 0.13 -0.01 -0.04 -0.15 0.00 0.09 -0.15 0.11 0.02 14 1 -0.02 0.03 0.03 0.01 0.00 -0.01 0.07 -0.26 -0.12 15 1 0.01 -0.11 -0.05 0.00 0.10 0.04 0.12 -0.17 -0.27 16 1 0.13 0.01 -0.04 -0.15 0.00 0.09 0.15 0.11 -0.02 17 1 0.01 0.11 -0.04 0.00 -0.10 0.04 -0.12 -0.17 0.27 18 1 -0.02 -0.03 0.03 0.01 0.00 0.00 -0.07 -0.26 0.12 19 1 0.32 0.56 -0.22 0.36 0.22 -0.33 -0.11 0.09 -0.14 20 1 0.32 -0.56 -0.22 0.36 -0.22 -0.33 0.11 0.09 0.14 21 8 -0.02 0.00 0.01 -0.23 0.00 0.17 0.00 0.03 0.00 22 8 0.01 -0.03 -0.01 -0.06 0.13 0.04 0.00 -0.01 0.00 23 8 0.01 0.03 -0.01 -0.06 -0.13 0.04 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1160.6055 1167.4853 1182.3796 Red. masses -- 1.1602 1.1565 1.2250 Frc consts -- 0.9208 0.9287 1.0090 IR Inten -- 1.3488 3.2274 0.6738 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 2 6 0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 3 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 4 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 5 6 -0.05 0.00 0.02 0.08 0.00 0.02 0.01 0.02 -0.05 6 6 0.03 0.03 0.01 0.01 0.00 0.01 0.02 -0.04 0.04 7 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 8 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 9 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.03 0.01 -0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 12 1 0.03 -0.01 -0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 13 1 -0.12 -0.02 0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 14 1 -0.09 0.35 0.30 0.07 -0.41 -0.08 -0.02 0.08 -0.01 15 1 0.09 -0.39 -0.29 -0.01 0.51 0.17 0.05 -0.10 -0.12 16 1 -0.12 0.02 0.08 -0.06 0.00 0.12 0.20 -0.05 -0.38 17 1 0.09 0.38 -0.29 0.02 0.51 -0.17 0.05 0.10 -0.12 18 1 -0.09 -0.35 0.30 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 19 1 -0.09 -0.03 -0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 20 1 -0.09 0.03 -0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.7236 1203.0978 1208.2868 Red. masses -- 1.4772 1.5013 2.0277 Frc consts -- 1.2507 1.2804 1.7442 IR Inten -- 91.9938 0.8584 162.7350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 2 6 0.00 0.02 0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 3 6 -0.01 -0.01 0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 4 6 -0.01 -0.01 -0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 5 6 0.01 -0.01 0.01 0.00 0.04 0.03 0.01 -0.01 0.01 6 6 0.01 -0.01 -0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 7 6 -0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 8 6 0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 9 6 -0.05 0.07 0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 10 6 0.05 0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 11 1 -0.11 0.27 0.09 -0.21 0.55 0.10 -0.10 0.25 0.09 12 1 0.11 0.27 -0.09 -0.21 -0.55 0.10 0.10 0.26 -0.09 13 1 -0.31 -0.01 0.47 -0.11 -0.10 0.21 -0.25 -0.01 0.42 14 1 0.03 -0.18 -0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 15 1 0.01 -0.04 -0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 16 1 0.31 -0.01 -0.47 -0.11 0.10 0.22 0.25 -0.01 -0.42 17 1 -0.01 -0.04 0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 18 1 -0.03 -0.18 0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 19 1 0.11 0.12 -0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 20 1 -0.11 0.12 0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 21 8 0.00 -0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 22 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 23 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7614 1303.9953 1335.8985 Red. masses -- 1.1071 2.6348 1.3207 Frc consts -- 1.0075 2.6396 1.3887 IR Inten -- 3.2016 0.0537 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 2 6 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 3 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 4 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 5 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 6 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 7 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 8 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 11 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 12 1 0.03 0.04 -0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 13 1 0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 0.02 -0.31 14 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 15 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 16 1 0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 17 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 18 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 19 1 0.05 0.00 0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 20 1 0.05 0.00 0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5639 1401.5004 1409.4846 Red. masses -- 8.1478 1.1166 3.5008 Frc consts -- 9.2961 1.2922 4.0977 IR Inten -- 220.4131 5.3786 1.5338 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 2 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 3 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 4 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 5 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 6 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 7 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 12 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 13 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 14 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 15 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.07 -0.18 -0.19 16 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 17 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.08 0.18 -0.19 18 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 19 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 20 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 21 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1576 1442.4298 1470.7501 Red. masses -- 1.1214 2.2886 6.0550 Frc consts -- 1.3232 2.8055 7.7169 IR Inten -- 3.2275 2.8806 95.6790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.03 -0.05 -0.02 0.07 -0.15 -0.06 2 6 -0.01 0.01 0.01 -0.03 -0.05 0.02 0.07 0.15 -0.06 3 6 0.00 0.01 0.00 -0.02 0.08 0.08 -0.02 -0.06 0.18 4 6 0.01 0.04 -0.05 0.05 -0.10 -0.17 0.00 0.01 -0.06 5 6 0.01 -0.04 -0.05 -0.05 -0.10 0.17 0.00 -0.01 -0.06 6 6 0.00 -0.01 0.00 0.02 0.07 -0.08 -0.02 0.06 0.18 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 9 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 10 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 11 1 -0.01 0.00 0.01 -0.11 0.23 0.07 -0.01 -0.06 -0.06 12 1 -0.01 0.00 0.01 0.11 0.23 -0.07 -0.01 0.06 -0.06 13 1 0.00 0.01 -0.01 0.05 0.07 -0.02 -0.13 -0.01 -0.11 14 1 0.23 -0.24 0.40 0.02 0.33 0.32 0.02 -0.11 -0.08 15 1 -0.35 -0.25 0.19 -0.15 0.28 0.23 0.04 -0.19 -0.17 16 1 0.00 -0.01 -0.01 -0.05 0.07 0.03 -0.13 0.01 -0.11 17 1 -0.35 0.25 0.19 0.15 0.28 -0.23 0.04 0.19 -0.17 18 1 0.23 0.24 0.40 -0.02 0.33 -0.32 0.02 0.11 -0.08 19 1 -0.02 -0.01 0.01 -0.02 0.00 -0.01 0.37 -0.07 -0.07 20 1 -0.02 0.01 0.01 0.02 0.00 0.01 0.37 0.07 -0.07 21 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1536 1665.6952 1691.8199 Red. masses -- 4.5789 9.5870 8.3921 Frc consts -- 6.4327 15.6720 14.1523 IR Inten -- 1.9175 14.3494 17.1362 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 -0.08 -0.14 0.44 0.12 -0.25 0.19 0.23 2 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 0.25 0.19 -0.23 3 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 -0.26 -0.13 0.31 4 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 5 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 6 6 -0.17 0.01 0.22 0.11 -0.12 -0.17 0.26 -0.13 -0.31 7 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.00 0.01 8 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.00 -0.01 9 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 11 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 12 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 13 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 14 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 15 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 16 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 17 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 18 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 19 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 20 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6531 2176.0338 2980.7819 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1409 35.9081 5.6900 IR Inten -- 632.3767 202.3128 0.0433 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 8 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 9 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 10 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 14 1 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.40 -0.16 0.14 15 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 0.18 -0.38 16 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 17 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 0.18 0.38 18 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.40 -0.16 -0.14 19 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 20 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4572 3072.0141 3073.2491 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8140 5.8265 5.8523 IR Inten -- 17.0942 11.7094 4.7063 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 5 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.38 0.16 -0.14 0.51 0.18 -0.14 0.49 0.17 -0.13 15 1 0.34 -0.19 0.39 -0.30 0.14 -0.30 -0.30 0.14 -0.30 16 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.34 0.19 0.39 -0.29 -0.13 -0.29 0.31 0.14 0.31 18 1 0.38 -0.16 -0.14 0.50 -0.18 -0.13 -0.50 0.18 0.13 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2051 3166.3730 3186.6266 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4456 IR Inten -- 57.6460 4.7095 32.5514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.03 -0.04 2 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.03 0.04 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.06 -0.06 0.07 0.08 0.07 -0.09 -0.39 -0.35 0.46 12 1 0.06 -0.05 -0.07 0.08 -0.08 -0.10 0.39 -0.35 -0.46 13 1 0.10 0.67 0.07 0.11 0.69 0.07 -0.02 -0.11 -0.01 14 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.11 0.70 -0.07 0.10 -0.66 0.07 0.02 -0.11 0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8261 3224.4895 3230.5852 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5410 6.6196 6.6846 IR Inten -- 59.2377 46.3314 82.8155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.02 -0.04 0.04 8 6 0.00 0.00 0.00 0.02 -0.04 -0.04 -0.02 0.04 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.38 0.35 -0.45 0.00 0.00 0.00 0.01 0.01 -0.01 12 1 0.38 -0.35 -0.45 0.00 0.00 0.00 0.01 -0.01 -0.01 13 1 -0.02 -0.14 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.14 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.02 0.02 -0.24 0.41 0.52 0.23 -0.41 -0.52 20 1 -0.01 -0.02 0.02 0.24 0.41 -0.52 0.23 0.41 -0.52 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.199822048.959212672.16350 X 1.00000 -0.00001 -0.00254 Y 0.00001 1.00000 -0.00001 Z 0.00254 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88081 0.67539 1 imaginary frequencies ignored. Zero-point vibrational energy 486505.1 (Joules/Mol) 116.27750 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.48 178.18 200.24 240.95 314.92 (Kelvin) 337.70 370.73 517.08 562.03 642.55 720.55 798.41 837.26 865.43 970.07 1004.40 1056.84 1110.09 1154.34 1179.37 1262.59 1283.27 1397.16 1405.32 1416.99 1434.23 1523.83 1530.69 1538.07 1576.88 1582.08 1585.31 1669.85 1679.75 1701.18 1724.69 1730.99 1738.45 1788.05 1876.16 1922.06 2002.15 2016.44 2027.93 2036.09 2075.33 2116.08 2221.69 2396.56 2434.15 3019.49 3130.82 4288.67 4321.30 4419.94 4421.71 4554.02 4555.70 4584.84 4599.51 4639.32 4648.09 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149535 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099115 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.242 98.311 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.281 26.401 Vibration 1 0.597 1.973 4.431 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.464 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.843 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165504D-68 -68.781191 -158.374544 Total V=0 0.282299D+17 16.450709 37.879158 Vib (Bot) 0.173954D-82 -82.759564 -190.560939 Vib (Bot) 1 0.339599D+01 0.530966 1.222595 Vib (Bot) 2 0.164868D+01 0.217136 0.499973 Vib (Bot) 3 0.146136D+01 0.164757 0.379367 Vib (Bot) 4 0.120433D+01 0.080746 0.185925 Vib (Bot) 5 0.904135D+00 -0.043767 -0.100777 Vib (Bot) 6 0.837396D+00 -0.077069 -0.177458 Vib (Bot) 7 0.754651D+00 -0.122254 -0.281500 Vib (Bot) 8 0.510209D+00 -0.292252 -0.672935 Vib (Bot) 9 0.459389D+00 -0.337819 -0.777857 Vib (Bot) 10 0.385046D+00 -0.414487 -0.954392 Vib (Bot) 11 0.327939D+00 -0.484207 -1.114927 Vib (Bot) 12 0.281460D+00 -0.550583 -1.267763 Vib (Bot) 13 0.261354D+00 -0.582771 -1.341880 Vib (Bot) 14 0.247859D+00 -0.605796 -1.394897 Vib (V=0) 0.296712D+03 2.472336 5.692763 Vib (V=0) 1 0.393260D+01 0.594680 1.369301 Vib (V=0) 2 0.222283D+01 0.346906 0.798780 Vib (V=0) 3 0.204453D+01 0.310593 0.715167 Vib (V=0) 4 0.180400D+01 0.256237 0.590007 Vib (V=0) 5 0.153318D+01 0.185593 0.427344 Vib (V=0) 6 0.147531D+01 0.168884 0.388869 Vib (V=0) 7 0.140526D+01 0.147757 0.340223 Vib (V=0) 8 0.121436D+01 0.084348 0.194219 Vib (V=0) 9 0.117900D+01 0.071513 0.164665 Vib (V=0) 10 0.113108D+01 0.053493 0.123172 Vib (V=0) 11 0.109795D+01 0.040583 0.093445 Vib (V=0) 12 0.107378D+01 0.030914 0.071182 Vib (V=0) 13 0.106419D+01 0.027018 0.062210 Vib (V=0) 14 0.105806D+01 0.024511 0.056440 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101873D+07 6.008058 13.834065 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002708 0.000002440 -0.000002648 2 6 -0.000008359 -0.000000889 0.000005629 3 6 -0.000023619 0.000013334 -0.000008249 4 6 0.000026405 -0.000002443 0.000010906 5 6 -0.000003432 -0.000007218 0.000003560 6 6 -0.000008036 -0.000005889 0.000007035 7 6 -0.000003666 0.000018090 -0.000032003 8 6 -0.000004555 -0.000001724 -0.000007772 9 6 0.000014752 0.000003878 0.000007780 10 6 -0.000004924 -0.000005372 0.000017558 11 1 0.000000848 0.000005461 -0.000001298 12 1 0.000002044 -0.000004099 0.000002389 13 1 0.000002370 0.000000716 -0.000013155 14 1 -0.000001328 0.000003534 -0.000012425 15 1 -0.000002005 0.000000458 0.000009646 16 1 0.000001074 0.000001556 0.000002189 17 1 0.000000342 -0.000005662 0.000004408 18 1 0.000009041 -0.000004312 -0.000006137 19 1 -0.000002074 -0.000003814 0.000007347 20 1 -0.000005158 -0.000000462 0.000008747 21 8 0.000006161 0.000019450 -0.000002669 22 8 0.000009575 -0.000014413 -0.000005459 23 8 -0.000008165 -0.000012621 0.000004620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032003 RMS 0.000009290 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025208 RMS 0.000004507 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 --- -0.06438 0.00152 0.00351 0.00716 0.00748 Eigenvalues --- 0.01102 0.01119 0.01160 0.01590 0.01678 Eigenvalues --- 0.01967 0.02136 0.02439 0.02545 0.02868 Eigenvalues --- 0.02919 0.03197 0.03348 0.03514 0.03661 Eigenvalues --- 0.03777 0.04007 0.04154 0.04647 0.04917 Eigenvalues --- 0.05163 0.05815 0.06148 0.06591 0.07882 Eigenvalues --- 0.08370 0.08733 0.10578 0.11047 0.11160 Eigenvalues --- 0.12018 0.13764 0.15713 0.16455 0.23556 Eigenvalues --- 0.28778 0.29835 0.30665 0.31543 0.33610 Eigenvalues --- 0.33693 0.34292 0.35174 0.35554 0.36314 Eigenvalues --- 0.36740 0.37194 0.37407 0.38776 0.38842 Eigenvalues --- 0.39824 0.41365 0.49633 0.52950 0.60374 Eigenvalues --- 0.67198 1.17544 1.18428 Eigenvectors required to have negative eigenvalues: R15 R7 R17 R2 R1 1 0.56778 0.52724 -0.14500 -0.12899 0.12831 R4 D17 D11 D5 D14 1 -0.12815 -0.12347 0.12300 -0.12287 0.12239 Angle between quadratic step and forces= 65.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013152 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63952 0.00000 0.00000 -0.00003 -0.00003 2.63950 R2 2.63498 0.00000 0.00000 0.00001 0.00001 2.63499 R3 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R4 2.63495 0.00000 0.00000 0.00004 0.00004 2.63499 R5 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R6 2.81515 0.00003 0.00000 0.00009 0.00009 2.81524 R7 4.10187 0.00000 0.00000 -0.00041 -0.00041 4.10145 R8 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R9 2.87628 0.00001 0.00000 0.00003 0.00003 2.87632 R10 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R11 2.12814 0.00001 0.00000 0.00001 0.00001 2.12815 R12 2.81524 0.00001 0.00000 0.00001 0.00001 2.81524 R13 2.12813 0.00001 0.00000 0.00001 0.00001 2.12815 R14 2.12405 0.00001 0.00000 0.00003 0.00003 2.12409 R15 4.10127 0.00001 0.00000 0.00019 0.00019 4.10145 R16 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R17 2.66472 -0.00001 0.00000 0.00000 0.00000 2.66472 R18 2.81228 0.00001 0.00000 0.00000 0.00000 2.81227 R19 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R20 2.81225 0.00000 0.00000 0.00002 0.00002 2.81227 R21 5.45991 0.00000 0.00000 -0.00008 -0.00008 5.45983 R22 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R23 2.66386 -0.00001 0.00000 -0.00004 -0.00004 2.66382 R24 2.30648 -0.00002 0.00000 -0.00001 -0.00001 2.30648 R25 2.66376 0.00002 0.00000 0.00006 0.00006 2.66382 R26 2.30647 0.00002 0.00000 0.00001 0.00001 2.30648 A1 2.06149 0.00001 0.00000 0.00003 0.00003 2.06152 A2 2.10133 -0.00001 0.00000 -0.00004 -0.00004 2.10129 A3 2.10778 0.00000 0.00000 0.00002 0.00002 2.10780 A4 2.06156 0.00000 0.00000 -0.00004 -0.00004 2.06152 A5 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A6 2.10777 0.00000 0.00000 0.00003 0.00003 2.10780 A7 2.08914 0.00000 0.00000 -0.00007 -0.00007 2.08907 A8 1.61840 0.00000 0.00000 0.00013 0.00013 1.61852 A9 2.10276 0.00000 0.00000 0.00005 0.00005 2.10281 A10 1.74174 0.00000 0.00000 0.00010 0.00010 1.74184 A11 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A12 1.70284 0.00000 0.00000 -0.00020 -0.00020 1.70263 A13 1.98127 0.00000 0.00000 -0.00002 -0.00002 1.98125 A14 1.92423 0.00000 0.00000 -0.00007 -0.00007 1.92416 A15 1.87299 0.00000 0.00000 0.00000 0.00000 1.87300 A16 1.92029 0.00000 0.00000 0.00002 0.00002 1.92031 A17 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A18 1.85494 0.00000 0.00000 0.00009 0.00009 1.85503 A19 1.98128 0.00000 0.00000 -0.00002 -0.00002 1.98125 A20 1.90510 0.00000 0.00000 0.00003 0.00003 1.90514 A21 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A22 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A23 1.92415 0.00000 0.00000 0.00001 0.00001 1.92416 A24 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A25 2.08907 0.00000 0.00000 -0.00001 -0.00001 2.08907 A26 1.61848 0.00000 0.00000 0.00004 0.00004 1.61852 A27 2.10281 0.00000 0.00000 0.00001 0.00001 2.10281 A28 1.74188 0.00000 0.00000 -0.00004 -0.00004 1.74184 A29 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A30 1.70262 0.00000 0.00000 0.00001 0.00001 1.70263 A31 1.87525 0.00000 0.00000 -0.00008 -0.00008 1.87516 A32 1.73821 0.00000 0.00000 -0.00005 -0.00005 1.73816 A33 1.56434 0.00000 0.00000 -0.00011 -0.00011 1.56423 A34 1.86725 0.00000 0.00000 0.00002 0.00002 1.86726 A35 2.19876 0.00000 0.00000 0.00002 0.00002 2.19878 A36 2.10146 0.00000 0.00000 0.00009 0.00009 2.10155 A37 1.87507 0.00000 0.00000 0.00009 0.00009 1.87516 A38 1.73835 -0.00001 0.00000 -0.00019 -0.00019 1.73816 A39 1.56414 0.00000 0.00000 0.00009 0.00009 1.56423 A40 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A41 1.72400 0.00000 0.00000 -0.00001 -0.00001 1.72399 A42 2.19884 0.00000 0.00000 -0.00006 -0.00006 2.19878 A43 0.98940 -0.00001 0.00000 -0.00019 -0.00019 0.98921 A44 2.10148 0.00000 0.00000 0.00007 0.00007 2.10155 A45 2.22762 0.00000 0.00000 0.00014 0.00014 2.22777 A46 1.90328 0.00000 0.00000 0.00001 0.00001 1.90330 A47 2.35361 0.00000 0.00000 -0.00004 -0.00004 2.35357 A48 2.02629 0.00000 0.00000 0.00002 0.00002 2.02631 A49 1.90332 -0.00001 0.00000 -0.00002 -0.00002 1.90330 A50 2.35352 0.00001 0.00000 0.00006 0.00006 2.35357 A51 2.02635 0.00000 0.00000 -0.00004 -0.00004 2.02631 A52 1.32503 0.00000 0.00000 -0.00001 -0.00001 1.32502 A53 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D2 2.97301 0.00000 0.00000 0.00010 0.00010 2.97312 D3 -2.97323 0.00000 0.00000 0.00012 0.00012 -2.97312 D4 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D5 0.59966 0.00000 0.00000 0.00001 0.00001 0.59968 D6 -1.19646 0.00000 0.00000 0.00004 0.00004 -1.19642 D7 -2.94904 0.00000 0.00000 0.00000 0.00000 -2.94904 D8 -2.71106 0.00000 0.00000 0.00002 0.00002 -2.71104 D9 1.77600 0.00000 0.00000 0.00005 0.00005 1.77605 D10 0.02341 0.00000 0.00000 0.00001 0.00001 0.02342 D11 -0.59944 0.00000 0.00000 -0.00024 -0.00024 -0.59968 D12 1.19648 0.00000 0.00000 -0.00006 -0.00006 1.19642 D13 2.94926 -0.00001 0.00000 -0.00021 -0.00021 2.94904 D14 2.71125 0.00000 0.00000 -0.00021 -0.00021 2.71104 D15 -1.77601 0.00000 0.00000 -0.00004 -0.00004 -1.77605 D16 -0.02323 0.00000 0.00000 -0.00019 -0.00019 -0.02342 D17 0.57363 0.00000 0.00000 0.00022 0.00022 0.57385 D18 2.73713 0.00000 0.00000 0.00017 0.00017 2.73730 D19 -1.53298 0.00000 0.00000 0.00024 0.00024 -1.53274 D20 -1.15183 0.00000 0.00000 0.00003 0.00003 -1.15180 D21 1.01167 0.00000 0.00000 -0.00002 -0.00002 1.01165 D22 3.02474 0.00000 0.00000 0.00005 0.00005 3.02479 D23 -2.95689 0.00000 0.00000 0.00021 0.00021 -2.95669 D24 -0.79340 0.00000 0.00000 0.00016 0.00016 -0.79324 D25 1.21968 0.00000 0.00000 0.00023 0.00023 1.21990 D26 -1.03609 0.00000 0.00000 -0.00007 -0.00007 -1.03615 D27 -2.97910 0.00000 0.00000 0.00000 0.00000 -2.97911 D28 1.19555 0.00000 0.00000 -0.00008 -0.00008 1.19547 D29 1.07172 0.00000 0.00000 -0.00010 -0.00010 1.07162 D30 -0.87130 0.00000 0.00000 -0.00004 -0.00004 -0.87134 D31 -2.97984 0.00000 0.00000 -0.00011 -0.00011 -2.97995 D32 3.13110 0.00000 0.00000 -0.00012 -0.00012 3.13099 D33 1.18809 0.00000 0.00000 -0.00005 -0.00005 1.18804 D34 -0.92045 0.00000 0.00000 -0.00013 -0.00013 -0.92058 D35 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D36 -2.08828 0.00000 0.00000 -0.00010 -0.00010 -2.08838 D37 2.16564 0.00000 0.00000 -0.00010 -0.00010 2.16554 D38 -2.16555 0.00000 0.00000 0.00001 0.00001 -2.16554 D39 2.02927 0.00000 0.00000 0.00000 0.00000 2.02927 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 2.08849 0.00000 0.00000 -0.00011 -0.00011 2.08838 D42 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D43 -2.02916 0.00000 0.00000 -0.00011 -0.00011 -2.02927 D44 -0.70367 0.00000 0.00000 0.00010 0.00010 -0.70358 D45 1.49467 0.00000 0.00000 0.00003 0.00003 1.49470 D46 -2.72809 0.00000 0.00000 0.00008 0.00008 -2.72801 D47 -0.57384 0.00000 0.00000 -0.00001 -0.00001 -0.57385 D48 1.15179 0.00000 0.00000 0.00001 0.00001 1.15180 D49 2.95669 0.00000 0.00000 0.00000 0.00000 2.95669 D50 1.53273 0.00000 0.00000 0.00002 0.00002 1.53274 D51 -3.02483 0.00000 0.00000 0.00004 0.00004 -3.02479 D52 -1.21993 0.00000 0.00000 0.00002 0.00002 -1.21990 D53 -2.73730 0.00000 0.00000 0.00000 0.00000 -2.73730 D54 -1.01167 0.00000 0.00000 0.00002 0.00002 -1.01165 D55 0.79323 0.00000 0.00000 0.00001 0.00001 0.79324 D56 1.03627 0.00000 0.00000 -0.00012 -0.00012 1.03615 D57 2.97926 0.00000 0.00000 -0.00015 -0.00015 2.97911 D58 -1.19538 0.00000 0.00000 -0.00008 -0.00008 -1.19547 D59 -1.07150 -0.00001 0.00000 -0.00012 -0.00012 -1.07162 D60 0.87148 -0.00001 0.00000 -0.00015 -0.00015 0.87134 D61 2.98003 0.00000 0.00000 -0.00008 -0.00008 2.97995 D62 -3.13088 0.00000 0.00000 -0.00010 -0.00010 -3.13099 D63 -1.18790 0.00000 0.00000 -0.00013 -0.00013 -1.18804 D64 0.92064 0.00000 0.00000 -0.00007 -0.00007 0.92058 D65 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D66 1.85314 -0.00001 0.00000 -0.00008 -0.00008 1.85306 D67 -1.79210 0.00000 0.00000 -0.00006 -0.00006 -1.79216 D68 -1.85324 0.00000 0.00000 0.00019 0.00019 -1.85306 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -1.00761 0.00001 0.00000 0.00020 0.00020 -1.00742 D71 2.63795 0.00001 0.00000 0.00002 0.00002 2.63797 D72 1.79226 0.00000 0.00000 -0.00010 -0.00010 1.79216 D73 -2.63769 -0.00001 0.00000 -0.00029 -0.00029 -2.63797 D74 2.63789 0.00000 0.00000 -0.00009 -0.00009 2.63780 D75 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D76 -1.93933 0.00000 0.00000 0.00009 0.00009 -1.93924 D77 1.20509 0.00000 0.00000 0.00018 0.00018 1.20527 D78 0.00994 0.00000 0.00000 -0.00002 -0.00002 0.00992 D79 -3.12882 0.00000 0.00000 0.00007 0.00007 -3.12875 D80 2.68136 0.00000 0.00000 0.00023 0.00023 2.68159 D81 -0.45740 0.00000 0.00000 0.00032 0.00032 -0.45709 D82 1.93921 0.00000 0.00000 0.00003 0.00003 1.93924 D83 -1.20538 0.00000 0.00000 0.00011 0.00011 -1.20527 D84 -0.00994 0.00000 0.00000 0.00001 0.00001 -0.00992 D85 3.12866 0.00000 0.00000 0.00009 0.00009 3.12875 D86 1.55105 0.00000 0.00000 -0.00005 -0.00005 1.55100 D87 -1.59354 0.00000 0.00000 0.00003 0.00003 -1.59351 D88 -2.68162 0.00000 0.00000 0.00004 0.00004 -2.68159 D89 0.45697 0.00000 0.00000 0.00012 0.00012 0.45709 D90 -1.24654 0.00000 0.00000 -0.00011 -0.00011 -1.24665 D91 -3.07235 0.00000 0.00000 -0.00011 -0.00011 -3.07245 D92 1.37903 0.00000 0.00000 -0.00002 -0.00002 1.37901 D93 0.01616 0.00000 0.00000 -0.00003 -0.00003 0.01613 D94 -3.12307 0.00000 0.00000 -0.00009 -0.00009 -3.12316 D95 -0.01616 0.00000 0.00000 0.00003 0.00003 -0.01613 D96 3.12320 0.00000 0.00000 -0.00004 -0.00004 3.12316 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000859 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-1.680693D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0995 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4897 -DE/DX = 0.0 ! ! R7 R(3,8) 2.1706 -DE/DX = 0.0 ! ! R8 R(3,13) 1.1022 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5221 -DE/DX = 0.0 ! ! R10 R(4,14) 1.124 -DE/DX = 0.0 ! ! R11 R(4,15) 1.1262 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4898 -DE/DX = 0.0 ! ! R13 R(5,17) 1.1262 -DE/DX = 0.0 ! ! R14 R(5,18) 1.124 -DE/DX = 0.0 ! ! R15 R(6,7) 2.1703 -DE/DX = 0.0 ! ! R16 R(6,16) 1.1023 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4101 -DE/DX = 0.0 ! ! R18 R(7,10) 1.4882 -DE/DX = 0.0 ! ! R19 R(7,20) 1.0926 -DE/DX = 0.0 ! ! R20 R(8,9) 1.4882 -DE/DX = 0.0 ! ! R21 R(8,14) 2.8893 -DE/DX = 0.0 ! ! R22 R(8,19) 1.0926 -DE/DX = 0.0 ! ! R23 R(9,21) 1.4097 -DE/DX = 0.0 ! ! R24 R(9,23) 1.2205 -DE/DX = 0.0 ! ! R25 R(10,21) 1.4096 -DE/DX = 0.0 ! ! R26 R(10,22) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1149 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.3973 -DE/DX = 0.0 ! ! A3 A(6,1,11) 120.7667 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1185 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.3947 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.7662 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.699 -DE/DX = 0.0 ! ! A8 A(2,3,8) 92.7273 -DE/DX = 0.0 ! ! A9 A(2,3,13) 120.4793 -DE/DX = 0.0 ! ! A10 A(4,3,8) 99.7944 -DE/DX = 0.0 ! ! A11 A(4,3,13) 115.8565 -DE/DX = 0.0 ! ! A12 A(8,3,13) 97.5653 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.5186 -DE/DX = 0.0 ! ! A14 A(3,4,14) 110.2503 -DE/DX = 0.0 ! ! A15 A(3,4,15) 107.3146 -DE/DX = 0.0 ! ! A16 A(5,4,14) 110.0245 -DE/DX = 0.0 ! ! A17 A(5,4,15) 109.1569 -DE/DX = 0.0 ! ! A18 A(14,4,15) 106.2804 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.5187 -DE/DX = 0.0 ! ! A20 A(4,5,17) 109.1544 -DE/DX = 0.0 ! ! A21 A(4,5,18) 110.0258 -DE/DX = 0.0 ! ! A22 A(6,5,17) 107.315 -DE/DX = 0.0 ! ! A23 A(6,5,18) 110.2454 -DE/DX = 0.0 ! ! A24 A(17,5,18) 106.2864 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.6952 -DE/DX = 0.0 ! ! A26 A(1,6,7) 92.7321 -DE/DX = 0.0 ! ! A27 A(1,6,16) 120.4819 -DE/DX = 0.0 ! ! A28 A(5,6,7) 99.8023 -DE/DX = 0.0 ! ! A29 A(5,6,16) 115.8575 -DE/DX = 0.0 ! ! A30 A(7,6,16) 97.5532 -DE/DX = 0.0 ! ! A31 A(6,7,8) 107.4438 -DE/DX = 0.0 ! ! A32 A(6,7,10) 99.5919 -DE/DX = 0.0 ! ! A33 A(6,7,20) 89.6299 -DE/DX = 0.0 ! ! A34 A(8,7,10) 106.9853 -DE/DX = 0.0 ! ! A35 A(8,7,20) 125.9794 -DE/DX = 0.0 ! ! A36 A(10,7,20) 120.405 -DE/DX = 0.0 ! ! A37 A(3,8,7) 107.4336 -DE/DX = 0.0 ! ! A38 A(3,8,9) 99.6003 -DE/DX = 0.0 ! ! A39 A(3,8,19) 89.6185 -DE/DX = 0.0 ! ! A40 A(7,8,9) 106.9869 -DE/DX = 0.0 ! ! A41 A(7,8,14) 98.7781 -DE/DX = 0.0 ! ! A42 A(7,8,19) 125.9844 -DE/DX = 0.0 ! ! A43 A(9,8,14) 56.6884 -DE/DX = 0.0 ! ! A44 A(9,8,19) 120.406 -DE/DX = 0.0 ! ! A45 A(14,8,19) 127.6334 -DE/DX = 0.0 ! ! A46 A(8,9,21) 109.0501 -DE/DX = 0.0 ! ! A47 A(8,9,23) 134.8519 -DE/DX = 0.0 ! ! A48 A(21,9,23) 116.0978 -DE/DX = 0.0 ! ! A49 A(7,10,21) 109.052 -DE/DX = 0.0 ! ! A50 A(7,10,22) 134.8465 -DE/DX = 0.0 ! ! A51 A(21,10,22) 116.1013 -DE/DX = 0.0 ! ! A52 A(4,14,8) 75.9187 -DE/DX = 0.0 ! ! A53 A(9,21,10) 107.9169 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0074 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 170.3412 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -170.3538 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) -0.0052 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.3583 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -68.552 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -168.9678 -DE/DX = 0.0 ! ! D8 D(11,1,6,5) -155.3326 -DE/DX = 0.0 ! ! D9 D(11,1,6,7) 101.7572 -DE/DX = 0.0 ! ! D10 D(11,1,6,16) 1.3414 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.3454 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 68.5534 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) 168.98 -DE/DX = 0.0 ! ! D14 D(12,2,3,4) 155.3434 -DE/DX = 0.0 ! ! D15 D(12,2,3,8) -101.7577 -DE/DX = 0.0 ! ! D16 D(12,2,3,13) -1.3311 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.8666 -DE/DX = 0.0 ! ! D18 D(2,3,4,14) 156.8259 -DE/DX = 0.0 ! ! D19 D(2,3,4,15) -87.8334 -DE/DX = 0.0 ! ! D20 D(8,3,4,5) -65.9951 -DE/DX = 0.0 ! ! D21 D(8,3,4,14) 57.9642 -DE/DX = 0.0 ! ! D22 D(8,3,4,15) 173.3049 -DE/DX = 0.0 ! ! D23 D(13,3,4,5) -169.4175 -DE/DX = 0.0 ! ! D24 D(13,3,4,14) -45.4583 -DE/DX = 0.0 ! ! D25 D(13,3,4,15) 69.8825 -DE/DX = 0.0 ! ! D26 D(2,3,8,7) -59.3633 -DE/DX = 0.0 ! ! D27 D(2,3,8,9) -170.6899 -DE/DX = 0.0 ! ! D28 D(2,3,8,19) 68.4997 -DE/DX = 0.0 ! ! D29 D(4,3,8,7) 61.4048 -DE/DX = 0.0 ! ! D30 D(4,3,8,9) -49.9218 -DE/DX = 0.0 ! ! D31 D(4,3,8,19) -170.7321 -DE/DX = 0.0 ! ! D32 D(13,3,8,7) 179.399 -DE/DX = 0.0 ! ! D33 D(13,3,8,9) 68.0725 -DE/DX = 0.0 ! ! D34 D(13,3,8,19) -52.7379 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0053 -DE/DX = 0.0 ! ! D36 D(3,4,5,17) -119.6497 -DE/DX = 0.0 ! ! D37 D(3,4,5,18) 124.0818 -DE/DX = 0.0 ! ! D38 D(14,4,5,6) -124.0766 -DE/DX = 0.0 ! ! D39 D(14,4,5,17) 116.2685 -DE/DX = 0.0 ! ! D40 D(14,4,5,18) -0.0001 -DE/DX = 0.0 ! ! D41 D(15,4,5,6) 119.6614 -DE/DX = 0.0 ! ! D42 D(15,4,5,17) 0.0065 -DE/DX = 0.0 ! ! D43 D(15,4,5,18) -116.262 -DE/DX = 0.0 ! ! D44 D(3,4,14,8) -40.3176 -DE/DX = 0.0 ! ! D45 D(5,4,14,8) 85.6382 -DE/DX = 0.0 ! ! D46 D(15,4,14,8) -156.3081 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -32.8783 -DE/DX = 0.0 ! ! D48 D(4,5,6,7) 65.9929 -DE/DX = 0.0 ! ! D49 D(4,5,6,16) 169.406 -DE/DX = 0.0 ! ! D50 D(17,5,6,1) 87.8189 -DE/DX = 0.0 ! ! D51 D(17,5,6,7) -173.3099 -DE/DX = 0.0 ! ! D52 D(17,5,6,16) -69.8968 -DE/DX = 0.0 ! ! D53 D(18,5,6,1) -156.8355 -DE/DX = 0.0 ! ! D54 D(18,5,6,7) -57.9643 -DE/DX = 0.0 ! ! D55 D(18,5,6,16) 45.4488 -DE/DX = 0.0 ! ! D56 D(1,6,7,8) 59.3742 -DE/DX = 0.0 ! ! D57 D(1,6,7,10) 170.6988 -DE/DX = 0.0 ! ! D58 D(1,6,7,20) -68.4905 -DE/DX = 0.0 ! ! D59 D(5,6,7,8) -61.3924 -DE/DX = 0.0 ! ! D60 D(5,6,7,10) 49.9322 -DE/DX = 0.0 ! ! D61 D(5,6,7,20) 170.743 -DE/DX = 0.0 ! ! D62 D(16,6,7,8) -179.3864 -DE/DX = 0.0 ! ! D63 D(16,6,7,10) -68.0618 -DE/DX = 0.0 ! ! D64 D(16,6,7,20) 52.749 -DE/DX = 0.0 ! ! D65 D(6,7,8,3) -0.006 -DE/DX = 0.0 ! ! D66 D(6,7,8,9) 106.177 -DE/DX = 0.0 ! ! D67 D(6,7,8,19) -102.6796 -DE/DX = 0.0 ! ! D68 D(10,7,8,3) -106.1831 -DE/DX = 0.0 ! ! D69 D(10,7,8,9) -0.0001 -DE/DX = 0.0 ! ! D70 D(10,7,8,14) -57.7321 -DE/DX = 0.0 ! ! D71 D(10,7,8,19) 151.1433 -DE/DX = 0.0 ! ! D72 D(20,7,8,3) 102.6887 -DE/DX = 0.0 ! ! D73 D(20,7,8,9) -151.1283 -DE/DX = 0.0 ! ! D74 D(20,7,8,14) 151.1397 -DE/DX = 0.0 ! ! D75 D(20,7,8,19) 0.0151 -DE/DX = 0.0 ! ! D76 D(6,7,10,21) -111.1155 -DE/DX = 0.0 ! ! D77 D(6,7,10,22) 69.0468 -DE/DX = 0.0 ! ! D78 D(8,7,10,21) 0.5696 -DE/DX = 0.0 ! ! D79 D(8,7,10,22) -179.268 -DE/DX = 0.0 ! ! D80 D(20,7,10,21) 153.6304 -DE/DX = 0.0 ! ! D81 D(20,7,10,22) -26.2072 -DE/DX = 0.0 ! ! D82 D(3,8,9,21) 111.1084 -DE/DX = 0.0 ! ! D83 D(3,8,9,23) -69.0634 -DE/DX = 0.0 ! ! D84 D(7,8,9,21) -0.5694 -DE/DX = 0.0 ! ! D85 D(7,8,9,23) 179.2587 -DE/DX = 0.0 ! ! D86 D(14,8,9,21) 88.8686 -DE/DX = 0.0 ! ! D87 D(14,8,9,23) -91.3033 -DE/DX = 0.0 ! ! D88 D(19,8,9,21) -153.6458 -DE/DX = 0.0 ! ! D89 D(19,8,9,23) 26.1824 -DE/DX = 0.0 ! ! D90 D(7,8,14,4) -71.4215 -DE/DX = 0.0 ! ! D91 D(9,8,14,4) -176.0326 -DE/DX = 0.0 ! ! D92 D(19,8,14,4) 79.0129 -DE/DX = 0.0 ! ! D93 D(8,9,21,10) 0.9257 -DE/DX = 0.0 ! ! D94 D(23,9,21,10) -178.9387 -DE/DX = 0.0 ! ! D95 D(7,10,21,9) -0.9257 -DE/DX = 0.0 ! ! 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INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 17:04:43 2015.