Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10148. 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\endoDA _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 -1.16226 -0.01111 0.03616 C -0.75729 -0.04489 -1.35518 C 0.49332 -0.39827 -1.69296 C 1.5067 -0.80283 -0.6881 C 1.18496 -0.38777 0.73889 C -0.25888 -0.18763 1.0138 H -2.22685 0.16209 0.25084 H -1.50929 0.22889 -2.10947 H -0.54441 -0.15904 2.076 H 0.81884 -0.43666 -2.74328 H 1.71473 0.57738 0.97521 H 1.59423 -1.16135 1.44326 H 2.50562 -0.37569 -0.97416 H 1.60816 -1.92324 -0.73695 C -0.51378 -2.23537 -0.01867 C -0.22569 -2.43649 -1.28224 H 0.08076 -2.43912 0.86094 H 0.67008 -2.85053 -1.72366 C -1.40496 -1.9778 -2.12387 C -1.90459 -1.62914 0.06727 O -2.39792 -1.49555 -1.2467 O -2.55093 -1.29138 1.0353 O -1.55626 -1.98531 -3.32636 Add virtual bond connecting atoms H18 and H14 Dist= 3.11D+00. Add virtual bond connecting atoms C20 and C1 Dist= 3.36D+00. Add virtual bond connecting atoms O22 and H7 Dist= 3.18D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.99391 -0.67184 1.45761 C 0.99396 0.6721 1.45746 C 1.07391 1.28969 0.08996 C 2.35389 0.76306 -0.57801 C 2.35403 -0.7633 -0.5775 C 1.07381 -1.28969 0.09025 H 0.94756 -1.31512 2.34086 H 0.94778 1.31559 2.34056 H 1.06453 -2.40711 0.12897 H 1.06483 2.40711 0.12851 H 3.24167 -1.15095 -0.0166 H 2.41708 -1.15417 -1.62438 H 3.24183 1.15129 -0.01803 H 2.41615 1.1532 -1.62523 C -0.10292 -0.77429 -0.75134 C -0.10293 0.7743 -0.75139 H -0.02659 -1.182 -1.79314 H -0.0269 1.18194 -1.79318 C -1.45371 1.14256 -0.18268 C -1.45366 -1.14259 -0.18268 O -2.20502 -0.00003 0.10798 O -2.00195 -2.20931 0.03975 O -2.00175 2.20937 0.03995 Iteration 1 RMS(Cart)= 0.08010636 RMS(Int)= 0.70194400 Iteration 2 RMS(Cart)= 0.05735909 RMS(Int)= 0.68978256 Iteration 3 RMS(Cart)= 0.03567881 RMS(Int)= 0.68719122 Iteration 4 RMS(Cart)= 0.02208801 RMS(Int)= 0.68593876 Iteration 5 RMS(Cart)= 0.01820432 RMS(Int)= 0.68529706 Iteration 6 RMS(Cart)= 0.01546847 RMS(Int)= 0.68523074 Iteration 7 RMS(Cart)= 0.00631959 RMS(Int)= 0.68537322 Iteration 8 RMS(Cart)= 0.00059042 RMS(Int)= 0.68540535 Iteration 9 RMS(Cart)= 0.00012960 RMS(Int)= 0.68540909 Iteration 10 RMS(Cart)= 0.00003199 RMS(Int)= 0.68540882 Iteration 11 RMS(Cart)= 0.00000839 RMS(Int)= 0.68540842 Iteration 12 RMS(Cart)= 0.00000236 RMS(Int)= 0.68540823 Iteration 13 RMS(Cart)= 0.00000069 RMS(Int)= 0.68540815 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.68540812 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.68540811 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.68540811 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.68540811 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.68540811 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.68540811 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.68540811 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.68540811 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.68540811 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.7391 2.6650 -0.0997 -0.0741 0.7434 2 2.5375 2.7106 0.1510 0.1731 1.1465 3 2.0782 2.0876 -0.0058 0.0094 4 3.3646 4.4793 1.1369 1.1147 0.9805 5 2.5374 2.7305 0.1511 0.1931 1.2784 6 2.0782 2.0725 -0.0057 -0.0057 7 2.8031 2.8756 0.0505 0.0724 1.4332 8 2.0792 2.0961 0.0169 0.0169 1.0000 9 4.1574 3.5455 -0.6276 -0.6119 0.9749 10 2.8734 2.8652 0.0055 -0.0083 11 2.1230 2.1190 -0.0040 -0.0040 12 2.1279 2.0918 -0.0064 -0.0361 13 2.8031 2.8319 0.0506 0.0288 0.5701 14 2.1279 2.1215 -0.0064 -0.0064 15 2.1230 2.1190 -0.0039 -0.0039 16 2.0792 2.0961 0.0169 0.0169 1.0000 17 4.3604 3.6577 -0.7291 -0.7027 0.9638 18 3.1807 5.2049 2.0439 2.0243 0.9904 19 3.1129 3.8438 0.7575 0.7309 0.9648 20 2.4784 2.6717 0.2240 0.1933 0.8631 21 2.0429 2.0810 0.0380 0.0380 1.0000 22 2.8717 2.8587 -0.0080 -0.0130 23 2.0429 2.0988 0.0380 0.0560 1.4717 24 2.8718 2.8355 -0.0080 -0.0362 25 2.6644 2.6518 -0.0113 -0.0126 1.1174 26 2.2903 2.2978 0.0074 0.0074 27 2.6643 2.6802 -0.0112 0.0160 -1.4265 28 2.2903 2.3179 0.0074 0.0276 29 2.1035 2.0529 -0.0545 -0.0506 0.9280 30 2.0505 2.1369 0.0746 0.0864 1.1574 31 1.6831 1.7378 0.0230 0.0547 2.3716 32 2.1292 2.0933 -0.0201 -0.0359 1.7840 33 1.7197 1.3882 -0.3487 -0.3315 0.9504 34 1.3037 1.5686 0.2945 0.2649 0.8994 35 2.1034 2.0558 -0.0545 -0.0476 0.8745 36 2.0505 2.1162 0.0746 0.0657 0.8807 37 2.1292 2.1086 -0.0201 -0.0207 1.0262 38 2.1384 2.1145 -0.1320 -0.0240 0.1817 39 2.1234 2.0884 -0.0820 -0.0350 0.4269 40 1.4631 1.6653 0.2167 0.2023 0.9336 41 2.0209 1.9784 -0.0386 -0.0425 1.0997 42 1.4143 1.6078 0.2228 0.1935 0.8684 43 1.8158 1.8653 0.0552 0.0495 0.8966 44 2.0006 2.0044 -0.0401 0.0037 -0.0927 45 1.9084 1.8699 -0.0036 -0.0386 46 1.8792 1.9090 0.0158 0.0298 1.8800 47 1.9000 1.9049 0.0124 0.0049 0.3969 48 1.9086 1.8954 0.0093 -0.0132 49 1.8620 1.8764 0.0083 0.0143 50 2.0006 1.9650 -0.0401 -0.0356 0.8881 51 1.9085 1.8818 0.0081 -0.0268 52 1.9001 1.8901 0.0136 -0.0100 -0.7359 53 1.8791 1.9128 0.0110 0.0338 3.0755 54 1.9085 1.9086 0.0013 0.0001 55 1.8621 1.9046 0.0083 0.0424 56 2.1384 2.1196 -0.1321 -0.0188 0.1427 57 2.1234 2.0534 -0.0819 -0.0700 0.8543 58 1.2834 1.5468 0.3065 0.2634 0.8593 59 2.0209 1.9905 -0.0386 -0.0304 0.7863 60 1.4755 1.6461 0.1923 0.1705 0.8870 61 2.0113 1.9895 -0.0425 -0.0218 0.5121 62 1.7126 1.5274 -0.2306 -0.1852 0.8032 63 2.1350 1.8598 -0.2757 -0.2752 0.9981 64 2.1447 2.0557 -0.1158 -0.0890 0.7687 65 1.3103 1.5777 0.3010 0.2674 0.8884 66 1.2888 1.6402 0.3450 0.3514 1.0185 67 2.2578 2.1770 -0.1574 -0.0808 0.5132 68 1.8931 1.8327 -0.0380 -0.0604 1.5879 69 2.1324 2.0989 -0.1169 -0.0335 0.2864 70 1.6806 1.8043 0.1162 0.1237 1.0644 71 1.5786 1.7281 0.1669 0.1495 0.8959 72 1.4410 1.7178 0.2690 0.2767 1.0287 73 2.2577 2.1679 -0.1574 -0.0898 0.5707 74 1.8932 1.9109 -0.0381 0.0178 -0.4659 75 2.1323 2.0388 -0.1170 -0.0935 0.7994 76 1.5825 1.6161 -0.0060 0.0336 77 1.8809 1.8682 0.0288 -0.0128 -0.4445 78 2.2711 2.3089 0.0260 0.0378 1.4510 79 2.1311 2.1044 -0.0549 -0.0267 0.4854 80 1.5508 1.2537 -0.2901 -0.2971 1.0241 81 1.6143 1.6560 0.0777 0.0417 0.5365 82 1.5538 1.8175 0.2178 0.2637 1.2108 83 1.8811 1.8983 0.0287 0.0173 0.6014 84 2.2711 2.2763 0.0262 0.0052 0.2004 85 2.1310 2.1078 -0.0550 -0.0232 0.4221 86 1.8765 1.9140 0.0184 0.0375 2.0347 87 1.3343 1.2292 -0.1089 -0.1051 0.9647 88 0.1290 0.1172 -0.0645 -0.0117 0.1818 89 -3.0116 -3.1012 -0.0620 -0.0896 1.4466 90 -3.0117 -3.0091 3.0736 0.0026 0.0008 91 0.1310 0.0557 -0.0654 -0.0753 1.1513 92 -1.6839 -1.3336 0.3226 0.3503 1.0859 93 1.4587 1.7311 0.3251 0.2724 0.8379 94 0.0287 0.5043 0.4888 0.4755 0.9730 95 3.1345 3.1094 -3.1347 -0.0250 0.0080 96 -1.2309 -1.1401 0.1158 0.0909 0.7846 97 -3.1139 -2.6522 0.4920 0.4617 0.9383 98 -0.0082 -0.0470 0.0102 -0.0389 -3.8043 99 1.9096 1.9867 0.1191 0.0770 0.6466 100 1.8213 2.1693 0.3414 0.3480 1.0193 101 -1.3562 -1.5087 -0.1404 -0.1526 1.0866 102 2.0640 2.0153 0.0406 -0.0487 -1.2003 103 -1.0766 -1.1107 0.0369 -0.0341 -0.9218 104 0.5046 0.2477 -0.1975 -0.2568 1.3001 105 1.2460 1.2936 0.0669 0.0476 0.7116 106 -0.6346 -0.5943 0.0661 0.0403 0.6091 107 -2.7654 -2.7486 0.0394 0.0168 0.4249 108 -0.8878 -0.7406 0.1479 0.1472 0.9949 109 -2.7683 -2.6285 0.1471 0.1398 0.9504 110 1.3840 1.5004 0.1205 0.1163 0.9655 111 -2.9989 -2.8442 0.2079 0.1547 0.7442 112 1.4037 1.5511 0.2071 0.1474 0.7116 113 -0.7271 -0.6032 0.1805 0.1239 0.6865 114 0.0289 -0.5298 -0.5175 -0.5587 1.0797 115 3.1345 3.1128 0.0002 -0.0217 116 1.3419 1.1419 -0.1713 -0.2001 1.1684 117 -3.1138 2.6883 2.6218 5.8020 2.2130 118 -0.0082 0.0477 -0.0021 0.0559 119 -1.8008 -1.9233 -0.1736 -0.1225 0.7058 120 -0.3138 0.3181 0.6371 0.6319 0.9918 121 -2.4525 -1.8006 0.6506 0.6519 1.0021 122 1.8140 2.4538 0.6338 0.6398 1.0095 123 2.8619 2.9878 0.1253 0.1259 1.0049 124 0.7231 0.8691 0.1387 0.1459 1.0522 125 -1.2935 -1.1597 0.1219 0.1338 1.0975 126 -1.6527 -1.3858 0.2918 0.2670 0.9149 127 2.4917 2.7787 0.3052 0.2870 0.9403 128 0.4750 0.7499 0.2885 0.2749 0.9530 129 -1.0688 -1.0468 0.0588 0.0220 0.3735 130 2.9506 2.9932 -3.0193 0.0426 -0.0141 131 0.8141 0.9158 0.1283 0.1017 0.7923 132 1.1019 1.0749 -0.0190 -0.0270 1.4204 133 -1.1619 -1.1683 0.0445 -0.0064 -0.1436 134 2.9848 3.0375 0.0505 0.0527 1.0441 135 3.1001 3.0855 -3.1034 -0.0146 0.0047 136 0.8363 0.8423 0.1017 0.0060 0.0587 137 -1.3002 -1.2351 0.1077 0.0651 0.6040 138 0.4336 0.2515 -0.2165 -0.1820 0.8406 139 -1.6779 -1.8606 -0.2095 -0.1827 0.8717 140 2.5769 2.3640 -0.2325 -0.2129 0.9160 141 2.5768 2.3510 -0.2393 -0.2259 0.9437 142 0.4653 0.2389 -0.2323 -0.2265 0.9749 143 -1.5630 -1.8197 -0.2552 -0.2568 1.0060 144 -1.6782 -1.8915 -0.2164 -0.2133 0.9860 145 2.4935 2.2796 -0.2093 -0.2140 1.0220 146 0.4652 0.2210 -0.2323 -0.2442 1.0515 147 -0.0611 -0.3501 -0.2386 -0.2890 1.2111 148 2.1228 1.8495 -0.2721 -0.2733 1.0046 149 -2.1082 -2.3747 -0.2472 -0.2666 1.0784 150 -0.3136 -0.6801 -0.3238 -0.3665 1.1319 151 2.8619 2.9802 -2.9875 0.1182 -0.0396 152 0.8472 0.9086 0.1106 0.0614 0.5550 153 1.8140 1.4141 -0.3318 -0.3999 1.2054 154 -1.2936 -1.2088 0.1461 0.0849 0.5807 155 2.9748 3.0028 -3.0389 0.0280 -0.0092 156 -2.4524 -2.7820 -0.3150 -0.3296 1.0462 157 0.7231 0.8783 0.1629 0.1552 0.9529 158 -1.2917 -1.1933 0.1194 0.0984 0.8236 159 1.0799 1.0217 -0.0645 -0.0582 0.9015 160 -2.9774 -2.9862 3.0325 -0.0088 -0.0029 161 -0.6977 -0.8854 -0.1867 -0.1876 1.0052 162 -1.1237 -1.0977 0.0299 0.0261 0.8726 163 1.1022 1.1776 -0.0147 0.0754 -5.1387 164 -2.9014 -3.0047 -0.0923 -0.1034 1.1207 165 3.1352 3.1131 -0.0144 -0.0221 1.5340 166 -0.9221 -0.8948 -0.0589 0.0273 -0.4627 167 1.3576 1.2060 -0.1365 -0.1515 1.1100 168 -0.7819 -0.5270 0.2479 0.2549 1.0282 169 -0.9670 -0.4974 0.4754 0.4696 0.9877 170 0.0333 0.0317 -0.0166 -0.0016 0.0972 171 1.7048 1.9670 0.2070 0.2621 1.2665 172 -1.4369 -1.7854 -0.3427 -0.3485 1.0171 173 -1.6715 -1.9232 -0.2234 -0.2517 1.1266 174 0.0000 0.0121 0.0001 0.0120 175 3.1415 2.5429 -0.5495 -0.5986 1.0894 176 1.4703 1.8268 0.3261 0.3565 1.0933 177 -3.1414 -2.5211 0.5496 0.6203 1.1285 178 0.0001 0.0097 0.0000 0.0096 179 2.0934 2.0693 0.0013 -0.0241 180 -1.0484 -1.1135 -0.0120 -0.0651 5.4214 181 -1.6101 -1.5817 0.0322 0.0284 0.8820 182 -0.0001 -0.0278 0.0091 -0.0278 183 3.1414 3.0726 -0.0042 -0.0688 184 1.5316 2.1348 0.5664 0.6032 1.0649 185 -3.1415 -2.5945 0.5433 0.5470 1.0069 186 -0.0001 0.5060 0.5300 0.5060 0.9548 187 -0.7872 -1.1539 -0.3856 -0.3667 0.9511 188 2.3546 2.6385 0.1891 0.2839 1.5009 189 -1.6438 -1.8644 -0.2261 -0.2205 0.9752 190 1.4978 1.3411 -0.2129 -0.1567 0.7363 191 -0.0001 0.0117 -0.0090 0.0117 192 -3.1416 -3.0661 0.0042 0.0755 193 3.1414 2.5930 -0.5433 -0.5484 1.0094 194 -0.0001 -0.4848 -0.5301 -0.4847 0.9143 195 0.0000 -0.0297 0.0152 -0.0297 -1.9483 196 3.1416 3.0571 -3.1371 -0.0845 0.0269 197 1.5637 1.3008 -0.2968 -0.2629 0.8857 198 0.0000 0.0363 -0.0153 0.0363 -2.3804 199 -3.1414 -3.0688 3.1371 0.0726 0.0231 200 0.4455 0.2439 -0.1689 -0.2016 1.1936 201 1.9758 1.6052 -0.3711 -0.3705 0.9985 202 -1.1660 -1.5817 -0.3849 -0.4157 1.0801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4102 1.4495 1.3439 estimate D2E/DX2 ! ! R2 R(1,6) 1.4344 1.3428 1.5026 estimate D2E/DX2 ! ! R3 R(1,7) 1.1047 1.0997 1.0937 estimate D2E/DX2 ! ! R4 R(1,20) 2.3704 1.7805 2.9838 estimate D2E/DX2 ! ! R5 R(2,3) 1.4449 1.3428 1.5026 estimate D2E/DX2 ! ! R6 R(2,8) 1.0967 1.0997 1.0937 estimate D2E/DX2 ! ! R7 R(3,4) 1.5217 1.4834 1.5368 estimate D2E/DX2 ! ! R8 R(3,10) 1.1092 1.1003 1.1181 estimate D2E/DX2 ! ! R9 R(3,16) 1.8762 2.2 1.5357 estimate D2E/DX2 ! ! R10 R(4,5) 1.5162 1.5206 1.5264 estimate D2E/DX2 ! ! R11 R(4,13) 1.1214 1.1234 1.1193 estimate D2E/DX2 ! ! R12 R(4,14) 1.1069 1.1261 1.1193 estimate D2E/DX2 ! ! R13 R(5,6) 1.4986 1.4833 1.5369 estimate D2E/DX2 ! ! R14 R(5,11) 1.1227 1.1261 1.1193 estimate D2E/DX2 ! ! R15 R(5,12) 1.1213 1.1234 1.1192 estimate D2E/DX2 ! ! R16 R(6,9) 1.1092 1.1003 1.1181 estimate D2E/DX2 ! ! R17 R(6,15) 1.9356 2.3074 1.5358 estimate D2E/DX2 ! ! R18 R(7,22) 2.7543 1.6831 3.8463 estimate D2E/DX2 ! ! R19 R(14,18) 2.034 1.6473 2.449 estimate D2E/DX2 ! ! R20 R(15,16) 1.4138 1.3115 1.5486 estimate D2E/DX2 ! ! R21 R(15,17) 1.1012 1.0811 1.1213 estimate D2E/DX2 ! ! R22 R(15,20) 1.5128 1.5196 1.5111 estimate D2E/DX2 ! ! R23 R(16,18) 1.1107 1.0811 1.1213 estimate D2E/DX2 ! ! R24 R(16,19) 1.5005 1.5197 1.5112 estimate D2E/DX2 ! ! R25 R(19,21) 1.4033 1.4099 1.398 estimate D2E/DX2 ! ! R26 R(19,23) 1.2159 1.212 1.2198 estimate D2E/DX2 ! ! R27 R(20,21) 1.4183 1.4099 1.398 estimate D2E/DX2 ! ! R28 R(20,22) 1.2266 1.212 1.2198 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.6218 120.5206 114.2731 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.433 117.4845 126.0355 estimate D2E/DX2 ! ! A3 A(2,1,20) 99.5662 96.4348 99.0755 estimate D2E/DX2 ! ! A4 A(6,1,7) 119.9394 121.9948 119.6906 estimate D2E/DX2 ! ! A5 A(6,1,20) 79.5376 98.5288 58.5656 estimate D2E/DX2 ! ! A6 A(7,1,20) 89.8754 74.6988 108.446 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.7887 120.5187 114.2748 estimate D2E/DX2 ! ! A8 A(1,2,8) 121.2507 117.4857 126.0362 estimate D2E/DX2 ! ! A9 A(3,2,8) 120.8116 121.9955 119.6881 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.1499 122.5238 107.3996 estimate D2E/DX2 ! ! A11 A(2,3,10) 119.655 121.6596 112.2681 estimate D2E/DX2 ! ! A12 A(2,3,16) 95.4164 83.8267 108.6554 estimate D2E/DX2 ! ! A13 A(4,3,10) 113.3522 115.787 111.3589 estimate D2E/DX2 ! ! A14 A(4,3,16) 92.1189 81.0326 106.5657 estimate D2E/DX2 ! ! A15 A(10,3,16) 106.8759 104.0384 110.368 estimate D2E/DX2 ! ! A16 A(3,4,5) 114.8416 114.6287 110.0356 estimate D2E/DX2 ! ! A17 A(3,4,13) 107.1346 109.3452 108.9301 estimate D2E/DX2 ! ! A18 A(3,4,14) 109.3752 107.6704 109.4841 estimate D2E/DX2 ! ! A19 A(5,4,13) 109.1451 108.8638 110.2811 estimate D2E/DX2 ! ! A20 A(5,4,14) 108.5976 109.352 110.4187 estimate D2E/DX2 ! ! A21 A(13,4,14) 107.5076 106.6864 107.6425 estimate D2E/DX2 ! ! A22 A(4,5,6) 112.5878 114.6275 110.0338 estimate D2E/DX2 ! ! A23 A(4,5,11) 107.8172 109.3512 110.2781 estimate D2E/DX2 ! ! A24 A(4,5,12) 108.2938 108.866 110.4211 estimate D2E/DX2 ! ! A25 A(6,5,11) 109.597 107.662 108.9203 estimate D2E/DX2 ! ! A26 A(6,5,12) 109.3544 109.3489 109.4942 estimate D2E/DX2 ! ! A27 A(11,5,12) 109.1229 106.6913 107.6445 estimate D2E/DX2 ! ! A28 A(1,6,5) 121.4444 122.5241 107.3881 estimate D2E/DX2 ! ! A29 A(1,6,9) 117.649 121.6599 112.2705 estimate D2E/DX2 ! ! A30 A(1,6,15) 88.6257 73.5348 108.6592 estimate D2E/DX2 ! ! A31 A(5,6,9) 114.0467 115.7866 111.3612 estimate D2E/DX2 ! ! A32 A(5,6,15) 94.3118 84.5405 106.5717 estimate D2E/DX2 ! ! A33 A(9,6,15) 113.9897 115.2373 110.3652 estimate D2E/DX2 ! ! A34 A(1,7,22) 87.5159 98.1272 71.7044 estimate D2E/DX2 ! ! A35 A(4,14,18) 106.5605 122.3288 90.7315 estimate D2E/DX2 ! ! A36 A(6,15,16) 117.7817 122.8829 109.6102 estimate D2E/DX2 ! ! A37 A(6,15,17) 90.3963 75.0743 109.5695 estimate D2E/DX2 ! ! A38 A(6,15,20) 93.9794 73.8448 113.3828 estimate D2E/DX2 ! ! A39 A(16,15,17) 124.7316 129.361 111.3194 estimate D2E/DX2 ! ! A40 A(16,15,20) 105.0045 108.4639 104.1067 estimate D2E/DX2 ! ! A41 A(17,15,20) 120.2561 122.1752 108.7746 estimate D2E/DX2 ! ! A42 A(3,16,15) 103.3785 96.2913 109.6077 estimate D2E/DX2 ! ! A43 A(3,16,18) 99.0154 90.4471 109.5752 estimate D2E/DX2 ! ! A44 A(3,16,19) 98.4202 82.5644 113.3917 estimate D2E/DX2 ! ! A45 A(15,16,18) 124.2098 129.3563 111.3196 estimate D2E/DX2 ! ! A46 A(15,16,19) 109.4885 108.4713 104.1045 estimate D2E/DX2 ! ! A47 A(18,16,19) 116.8129 122.1724 108.7641 estimate D2E/DX2 ! ! A48 A(14,18,16) 92.5936 90.6697 89.9805 estimate D2E/DX2 ! ! A49 A(16,19,21) 107.0376 107.7701 111.0662 estimate D2E/DX2 ! ! A50 A(16,19,23) 132.2908 130.1267 133.1097 estimate D2E/DX2 ! ! A51 A(21,19,23) 120.5757 122.1032 115.8089 estimate D2E/DX2 ! ! A52 A(1,20,15) 71.8303 88.8518 55.6109 estimate D2E/DX2 ! ! A53 A(1,20,21) 94.8817 92.493 101.3982 estimate D2E/DX2 ! ! A54 A(1,20,22) 104.1342 89.028 113.981 estimate D2E/DX2 ! ! A55 A(15,20,21) 108.7674 107.7789 111.0665 estimate D2E/DX2 ! ! A56 A(15,20,22) 130.4236 130.1232 133.12 estimate D2E/DX2 ! ! A57 A(21,20,22) 120.7683 122.0979 115.798 estimate D2E/DX2 ! ! A58 A(19,21,20) 109.6632 107.5158 109.6265 estimate D2E/DX2 ! ! A59 A(7,22,20) 70.4296 76.4511 63.9673 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 6.7172 7.3891 -0.0009 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -177.6854 -172.5507 -179.6498 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -172.4077 -172.5554 179.6574 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 3.1897 7.5048 0.0085 estimate D2E/DX2 ! ! D5 D(20,1,2,3) -76.4107 -96.4821 -59.5156 estimate D2E/DX2 ! ! D6 D(20,1,2,8) 99.1866 83.5781 120.8355 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 28.8933 1.6468 57.6548 estimate D2E/DX2 ! ! D8 D(2,1,6,9) 178.1568 179.5909 -179.6138 estimate D2E/DX2 ! ! D9 D(2,1,6,15) -65.3207 -70.5272 -57.2557 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -151.959 -178.4113 -122.0271 estimate D2E/DX2 ! ! D11 D(7,1,6,9) -2.6955 -0.4672 0.7043 estimate D2E/DX2 ! ! D12 D(7,1,6,15) 113.827 109.4147 123.0624 estimate D2E/DX2 ! ! D13 D(20,1,6,5) 124.2932 104.3536 143.4777 estimate D2E/DX2 ! ! D14 D(20,1,6,9) -86.4433 -77.7023 -93.7909 estimate D2E/DX2 ! ! D15 D(2,1,7,22) 115.4692 118.2585 122.9064 estimate D2E/DX2 ! ! D16 D(6,1,7,22) -63.6361 -61.6851 -57.4522 estimate D2E/DX2 ! ! D17 D(20,1,7,22) 14.1942 28.9091 6.2732 estimate D2E/DX2 ! ! D18 D(2,1,20,15) 74.1177 71.3902 79.0561 estimate D2E/DX2 ! ! D19 D(2,1,20,21) -34.0509 -36.3573 -28.784 estimate D2E/DX2 ! ! D20 D(2,1,20,22) -157.4842 -158.4445 -153.9241 estimate D2E/DX2 ! ! D21 D(6,1,20,15) -42.4337 -50.8654 -33.9152 estimate D2E/DX2 ! ! D22 D(6,1,20,21) -150.6022 -158.6129 -141.7552 estimate D2E/DX2 ! ! D23 D(6,1,20,22) 85.9645 79.3 93.1047 estimate D2E/DX2 ! ! D24 D(7,1,20,15) -162.9593 -171.8247 -147.9995 estimate D2E/DX2 ! ! D25 D(7,1,20,21) 88.8721 80.4278 104.1605 estimate D2E/DX2 ! ! D26 D(7,1,20,22) -34.5612 -41.6593 -20.9796 estimate D2E/DX2 ! ! D27 D(1,2,3,4) -30.3565 1.6559 -57.6444 estimate D2E/DX2 ! ! D28 D(1,2,3,10) 178.3489 179.5933 179.6206 estimate D2E/DX2 ! ! D29 D(1,2,3,16) 65.4233 76.8873 57.2631 estimate D2E/DX2 ! ! D30 D(8,2,3,4) 154.0258 -178.4072 122.0287 estimate D2E/DX2 ! ! D31 D(8,2,3,10) 2.7312 -0.4697 -0.7062 estimate D2E/DX2 ! ! D32 D(8,2,3,16) -110.1944 -103.1757 -123.0637 estimate D2E/DX2 ! ! D33 D(2,3,4,5) 18.2282 -17.9768 55.0352 estimate D2E/DX2 ! ! D34 D(2,3,4,13) -103.1654 -140.5183 -65.9704 estimate D2E/DX2 ! ! D35 D(2,3,4,14) 140.5952 103.9362 176.5644 estimate D2E/DX2 ! ! D36 D(10,3,4,5) 171.1866 163.9729 178.3302 estimate D2E/DX2 ! ! D37 D(10,3,4,13) 49.793 41.4315 57.3246 estimate D2E/DX2 ! ! D38 D(10,3,4,14) -66.4465 -74.1141 -60.1406 estimate D2E/DX2 ! ! D39 D(16,3,4,5) -79.3994 -94.695 -61.2569 estimate D2E/DX2 ! ! D40 D(16,3,4,13) 159.207 142.7635 177.7375 estimate D2E/DX2 ! ! D41 D(16,3,4,14) 42.9676 27.2179 60.2723 estimate D2E/DX2 ! ! D42 D(2,3,16,15) -59.9773 -61.2365 -54.493 estimate D2E/DX2 ! ! D43 D(2,3,16,18) 171.4966 169.0564 -176.9253 estimate D2E/DX2 ! ! D44 D(2,3,16,19) 52.4721 46.6458 61.3529 estimate D2E/DX2 ! ! D45 D(4,3,16,15) 61.5875 63.1343 60.9563 estimate D2E/DX2 ! ! D46 D(4,3,16,18) -66.9386 -66.5728 -61.476 estimate D2E/DX2 ! ! D47 D(4,3,16,19) 174.0369 171.0167 176.8022 estimate D2E/DX2 ! ! D48 D(10,3,16,15) 176.7843 177.6228 -177.9955 estimate D2E/DX2 ! ! D49 D(10,3,16,18) 48.2581 47.9157 59.5722 estimate D2E/DX2 ! ! D50 D(10,3,16,19) -70.7663 -74.4948 -62.1496 estimate D2E/DX2 ! ! D51 D(3,4,5,6) 14.4111 24.8409 0.0262 estimate D2E/DX2 ! ! D52 D(3,4,5,11) -106.6045 -96.1392 -120.1503 estimate D2E/DX2 ! ! D53 D(3,4,5,12) 135.4475 147.6481 121.0094 estimate D2E/DX2 ! ! D54 D(13,4,5,6) 134.7015 147.6424 120.2179 estimate D2E/DX2 ! ! D55 D(13,4,5,11) 13.6859 26.6622 0.0414 estimate D2E/DX2 ! ! D56 D(13,4,5,12) -104.2621 -89.5505 -118.7989 estimate D2E/DX2 ! ! D57 D(14,4,5,6) -108.3746 -96.1515 -120.9439 estimate D2E/DX2 ! ! D58 D(14,4,5,11) 130.6098 142.8683 118.8796 estimate D2E/DX2 ! ! D59 D(14,4,5,12) 12.6618 26.6556 0.0393 estimate D2E/DX2 ! ! D60 D(3,4,14,18) -20.0602 -3.502 -30.846 estimate D2E/DX2 ! ! D61 D(5,4,14,18) 105.9693 121.6291 90.4521 estimate D2E/DX2 ! ! D62 D(13,4,14,18) -136.0625 -120.7885 -149.1159 estimate D2E/DX2 ! ! D63 D(4,5,6,1) -38.9688 -17.9679 -55.076 estimate D2E/DX2 ! ! D64 D(4,5,6,9) 170.7505 163.9755 -178.3676 estimate D2E/DX2 ! ! D65 D(4,5,6,15) 52.0575 48.5395 61.2178 estimate D2E/DX2 ! ! D66 D(11,5,6,1) 81.0238 103.9371 65.9185 estimate D2E/DX2 ! ! D67 D(11,5,6,9) -69.2568 -74.1195 -57.3731 estimate D2E/DX2 ! ! D68 D(11,5,6,15) 172.0502 170.4445 -177.7876 estimate D2E/DX2 ! ! D69 D(12,5,6,1) -159.3971 -140.5142 -176.6137 estimate D2E/DX2 ! ! D70 D(12,5,6,9) 50.3223 41.4292 60.0947 estimate D2E/DX2 ! ! D71 D(12,5,6,15) -68.3707 -74.0068 -60.3199 estimate D2E/DX2 ! ! D72 D(1,6,15,16) 58.5407 61.8747 54.4783 estimate D2E/DX2 ! ! D73 D(1,6,15,17) -171.0967 -170.5909 176.9082 estimate D2E/DX2 ! ! D74 D(1,6,15,20) -50.727 -39.9756 -61.3666 estimate D2E/DX2 ! ! D75 D(5,6,15,16) -62.8917 -64.3851 -60.9625 estimate D2E/DX2 ! ! D76 D(5,6,15,17) 67.4709 63.1493 61.4674 estimate D2E/DX2 ! ! D77 D(5,6,15,20) -172.1595 -166.2354 -176.8075 estimate D2E/DX2 ! ! D78 D(9,6,15,16) 178.3688 179.6343 177.9844 estimate D2E/DX2 ! ! D79 D(9,6,15,17) -51.2685 -52.8312 -59.5857 estimate D2E/DX2 ! ! D80 D(9,6,15,20) 69.1011 77.784 62.1395 estimate D2E/DX2 ! ! D81 D(1,7,22,20) -30.1933 -44.7974 -16.39 estimate D2E/DX2 ! ! D82 D(4,14,18,16) -28.5004 -55.407 -0.9253 estimate D2E/DX2 ! ! D83 D(6,15,16,3) 1.8157 1.908 0.01 estimate D2E/DX2 ! ! D84 D(6,15,16,18) 112.6987 97.68 121.3977 estimate D2E/DX2 ! ! D85 D(6,15,16,19) -102.2972 -82.3275 -121.5953 estimate D2E/DX2 ! ! D86 D(17,15,16,3) -110.1925 -95.7709 -121.3721 estimate D2E/DX2 ! ! D87 D(17,15,16,18) 0.6905 0.0012 0.0156 estimate D2E/DX2 ! ! D88 D(17,15,16,19) 145.6946 179.9936 117.0226 estimate D2E/DX2 ! ! D89 D(20,15,16,3) 104.6667 84.2395 121.6073 estimate D2E/DX2 ! ! D90 D(20,15,16,18) -144.4502 -179.9884 -117.005 estimate D2E/DX2 ! ! D91 D(20,15,16,19) 0.5539 0.0041 0.0021 estimate D2E/DX2 ! ! D92 D(6,15,20,21) 118.5618 119.9438 120.0939 estimate D2E/DX2 ! ! D93 D(6,15,20,22) -63.7966 -60.0666 -61.4426 estimate D2E/DX2 ! ! D94 D(16,15,20,1) -90.6253 -92.2532 -88.5617 estimate D2E/DX2 ! ! D95 D(16,15,20,21) -1.5951 -0.0032 1.0369 estimate D2E/DX2 ! ! D96 D(16,15,20,22) 176.0465 179.9864 179.5004 estimate D2E/DX2 ! ! D97 D(17,15,20,1) 122.3176 87.7563 152.6637 estimate D2E/DX2 ! ! D98 D(17,15,20,21) -148.6522 -179.9936 -117.7378 estimate D2E/DX2 ! ! D99 D(17,15,20,22) 28.9894 -0.004 60.7257 estimate D2E/DX2 ! ! D100 D(15,16,18,14) -66.1133 -45.1009 -89.2854 estimate D2E/DX2 ! ! D101 D(19,16,18,14) 151.1725 134.9076 156.5811 estimate D2E/DX2 ! ! D102 D(3,16,19,21) -106.8203 -94.1856 -120.0977 estimate D2E/DX2 ! ! D103 D(3,16,19,23) 76.8376 85.8187 61.422 estimate D2E/DX2 ! ! D104 D(15,16,19,21) 0.6676 -0.0038 -1.0405 estimate D2E/DX2 ! ! D105 D(15,16,19,23) -175.6745 -179.9996 -179.5209 estimate D2E/DX2 ! ! D106 D(18,16,19,21) 148.5657 179.9893 117.7283 estimate D2E/DX2 ! ! D107 D(18,16,19,23) -27.7764 -0.0064 -60.7521 estimate D2E/DX2 ! ! D108 D(16,19,21,20) -1.7006 0.0017 1.7491 estimate D2E/DX2 ! ! D109 D(23,19,21,20) 175.1571 179.9979 -179.4832 estimate D2E/DX2 ! ! D110 D(1,20,21,19) 74.5325 89.5938 55.5833 estimate D2E/DX2 ! ! D111 D(15,20,21,19) 2.0815 0.0007 -1.7477 estimate D2E/DX2 ! ! D112 D(22,20,21,19) -175.8291 -179.99 179.498 estimate D2E/DX2 ! ! D113 D(1,20,22,7) 13.9737 25.525 6.1699 estimate D2E/DX2 ! ! D114 D(15,20,22,7) 91.9735 113.2035 70.6807 estimate D2E/DX2 ! ! D115 D(21,20,22,7) -90.6255 -66.8082 -110.9119 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 -1.087835 0.259834 -0.042983 2 6 0 -0.671015 0.223450 -1.389729 3 6 0 0.504413 -0.553354 -1.710357 4 6 0 1.628706 -0.732973 -0.700798 5 6 0 1.248207 -0.434331 0.736153 6 6 0 -0.235078 -0.353339 0.933898 7 1 0 -2.039532 0.725146 0.270301 8 1 0 -1.258126 0.706265 -2.180260 9 1 0 -0.546971 -0.297682 1.996894 10 1 0 0.843772 -0.625848 -2.763881 11 1 0 1.719928 0.544034 1.020185 12 1 0 1.666091 -1.246271 1.386932 13 1 0 2.462587 -0.049978 -1.009973 14 1 0 2.010101 -1.770635 -0.756639 15 6 0 -0.586795 -2.063840 0.099108 16 6 0 -0.252776 -2.211640 -1.266711 17 1 0 -0.079996 -2.581443 0.928499 18 1 0 0.552315 -2.877148 -1.644189 19 6 0 -1.497099 -2.114908 -2.099673 20 6 0 -2.088577 -1.882893 0.117667 21 8 0 -2.566014 -1.893558 -1.217838 22 8 0 -2.865750 -1.780532 1.061071 23 8 0 -1.696262 -2.249173 -3.291630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410244 0.000000 3 C 2.444722 1.444943 0.000000 4 C 2.966139 2.584199 1.521679 0.000000 5 C 2.558517 2.938616 2.559845 1.516177 0.000000 6 C 1.434389 2.433510 2.752987 2.507996 1.498599 7 H 1.104712 2.209126 3.468317 4.065109 3.517191 8 H 2.190035 1.096699 2.216753 3.548804 4.011001 9 H 2.182763 3.428729 3.861928 3.492934 2.197910 10 H 3.452365 2.214539 1.109204 2.209957 3.528524 11 H 3.015731 3.409849 3.183959 2.144959 1.122672 12 H 3.449220 3.915609 3.379768 2.150230 1.121333 13 H 3.692770 3.168350 2.139713 1.121351 2.161342 14 H 3.772177 3.400818 2.158344 1.106944 2.143506 15 C 2.381322 2.730463 2.597396 2.705457 2.535421 16 C 2.881496 2.473808 1.876185 2.459002 3.069730 17 H 3.167392 3.686585 3.379089 2.998519 2.532037 18 H 3.885178 3.342903 2.325229 2.578002 3.481041 19 C 3.168102 2.579604 2.568282 3.692865 4.289867 20 C 2.370353 2.952695 3.439905 3.976229 3.689850 21 O 2.863982 2.846453 3.386184 4.382917 4.527218 22 O 2.922844 3.852173 4.532636 4.939808 4.340793 23 O 4.149580 3.283630 3.196748 4.479585 5.309104 6 7 8 9 10 6 C 0.000000 7 H 2.204437 0.000000 8 H 3.444905 2.572198 0.000000 9 H 1.109205 2.501007 4.354568 0.000000 10 H 3.861574 4.398283 2.555996 4.970598 0.000000 11 H 2.152853 3.837795 4.374697 2.607926 4.056530 12 H 2.148723 4.343385 5.008822 2.483851 4.276726 13 H 3.338871 4.744364 3.973057 4.261460 2.455276 14 H 3.147614 4.866524 4.340857 4.036106 2.588413 15 C 1.935560 3.149317 3.649615 2.592777 3.508711 16 C 2.880326 3.765583 3.218613 3.794852 2.441039 17 H 2.233501 3.899556 4.675617 2.564195 4.279179 18 H 3.692713 4.833163 4.050422 4.595602 2.531208 19 C 3.728053 3.738572 2.832423 4.581148 2.852745 20 C 2.537957 2.612963 3.560037 2.901885 4.299088 21 O 3.526401 3.057671 3.065275 4.117991 3.952718 22 O 2.995578 2.754339 4.390313 2.907120 5.451983 23 O 4.856370 4.653146 3.187746 5.753058 3.060307 11 12 13 14 15 11 H 0.000000 12 H 1.828276 0.000000 13 H 2.241859 2.794759 0.000000 14 H 2.932404 2.233428 1.797104 0.000000 15 C 3.601438 2.720735 3.818956 2.749935 0.000000 16 C 4.088422 3.414061 3.480214 2.361202 1.413816 17 H 3.607872 2.245365 4.078078 2.804569 1.101202 18 H 4.490734 3.617727 3.470484 2.034025 2.235649 19 C 5.210831 4.787141 4.596792 3.771302 2.380316 20 C 4.605348 4.014206 5.034307 4.192395 1.512758 21 O 5.414785 5.011438 5.359927 4.600939 2.383411 22 O 5.141374 4.574845 5.972874 5.203662 2.489835 23 O 6.169612 5.848091 5.228618 4.515784 3.572446 16 17 18 19 20 16 C 0.000000 17 H 2.232836 0.000000 18 H 1.110658 2.665705 0.000000 19 C 1.500508 3.375746 2.233512 0.000000 20 C 2.322659 2.275921 3.326708 2.306572 0.000000 21 O 2.335516 3.355626 3.297453 1.403285 1.418320 22 O 3.525913 2.901630 4.494905 3.460538 1.226576 23 O 2.487038 4.531248 2.857361 1.215917 3.451287 21 22 23 21 O 0.000000 22 O 2.301313 0.000000 23 O 2.276741 4.531373 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 -0.602465 0.761906 1.314781 2 6 0 -0.357554 -0.620895 1.443879 3 6 0 -0.842130 -1.491440 0.397362 4 6 0 -2.094648 -1.147680 -0.395438 5 6 0 -2.516882 0.306582 -0.320364 6 6 0 -1.440541 1.190662 0.232529 7 1 0 -0.163848 1.507924 2.001412 8 1 0 0.243434 -1.017465 2.271100 9 1 0 -1.658939 2.274941 0.149001 10 1 0 -0.642724 -2.581116 0.453729 11 1 0 -3.426872 0.366715 0.334382 12 1 0 -2.784724 0.649133 -1.353954 13 1 0 -2.922977 -1.791995 -0.000271 14 1 0 -1.941810 -1.416492 -1.458314 15 6 0 -0.088249 0.562920 -1.001828 16 6 0 0.278122 -0.801203 -0.940053 17 1 0 -0.626299 1.030653 -1.841099 18 1 0 0.068549 -1.540973 -1.741540 19 6 0 1.587973 -0.935656 -0.220515 20 6 0 1.036118 1.302115 -0.310578 21 8 0 1.984956 0.356651 0.155723 22 8 0 1.222584 2.504998 -0.159613 23 8 0 2.304678 -1.892298 0.002253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2785819 0.9806790 0.7042450 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 478.1698661516 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) = -0.353395817988E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 0.9993 ********************************************************************** 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 -- -1.57880 -1.45213 -1.43721 -1.37076 -1.21375 Alpha occ. eigenvalues -- -1.19587 -1.17881 -0.96432 -0.88582 -0.87438 Alpha occ. eigenvalues -- -0.83452 -0.80890 -0.68270 -0.65765 -0.65385 Alpha occ. eigenvalues -- -0.65057 -0.63156 -0.59801 -0.58433 -0.56558 Alpha occ. eigenvalues -- -0.55235 -0.54743 -0.53702 -0.52733 -0.52200 Alpha occ. eigenvalues -- -0.47991 -0.47451 -0.45741 -0.45436 -0.44917 Alpha occ. eigenvalues -- -0.42341 -0.42297 -0.37006 -0.35730 Alpha virt. eigenvalues -- -0.00689 -0.00064 0.01228 0.05779 0.06331 Alpha virt. eigenvalues -- 0.08058 0.09489 0.10146 0.11199 0.11447 Alpha virt. eigenvalues -- 0.11949 0.12461 0.13129 0.13531 0.13872 Alpha virt. eigenvalues -- 0.14129 0.14233 0.14972 0.15173 0.15578 Alpha virt. eigenvalues -- 0.15673 0.15973 0.17025 0.18066 0.18926 Alpha virt. eigenvalues -- 0.20015 0.22691 0.23056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.177099 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.184647 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.048006 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151046 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148653 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.039497 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.835999 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.841773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856576 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862375 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.902128 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.905004 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909925 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.910739 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.213366 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.210654 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.832956 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834238 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 3.663869 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.668702 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.257100 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.279464 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.266184 Mulliken charges: 1 1 C -0.177099 2 C -0.184647 3 C -0.048006 4 C -0.151046 5 C -0.148653 6 C -0.039497 7 H 0.164001 8 H 0.158227 9 H 0.143424 10 H 0.137625 11 H 0.097872 12 H 0.094996 13 H 0.090075 14 H 0.089261 15 C -0.213366 16 C -0.210654 17 H 0.167044 18 H 0.165762 19 C 0.336131 20 C 0.331298 21 O -0.257100 22 O -0.279464 23 O -0.266184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013098 2 C -0.026420 3 C 0.089619 4 C 0.028290 5 C 0.044216 6 C 0.103927 15 C -0.046322 16 C -0.044892 19 C 0.336131 20 C 0.331298 21 O -0.257100 22 O -0.279464 23 O -0.266184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5153 Y= -1.0707 Z= -1.3662 Tot= 5.7820 N-N= 4.781698661516D+02 E-N=-8.583234871142D+02 KE=-4.729741863271D+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 0.027596499 0.044103062 -0.053082437 2 6 -0.002977073 0.020945014 0.050702918 3 6 -0.012309105 -0.044303632 0.025307407 4 6 0.000678070 0.028894048 -0.011373477 5 6 -0.001382383 0.013339463 -0.004647185 6 6 0.003222298 -0.031931863 -0.026255266 7 1 0.004001364 -0.001562223 -0.003026814 8 1 0.000067177 -0.002143052 -0.000347561 9 1 -0.002964065 -0.007770795 -0.004655788 10 1 -0.004091266 0.002340435 0.002898421 11 1 -0.000423943 -0.000114374 0.004368953 12 1 0.000469051 0.002530233 0.003688311 13 1 0.002943195 0.000793748 0.000472029 14 1 0.007722869 -0.007730034 -0.002649396 15 6 -0.028273534 0.009395340 0.074925641 16 6 0.041002759 0.031649723 -0.069322636 17 1 -0.005651609 -0.013124529 -0.005023602 18 1 -0.008314064 -0.003577486 0.004566303 19 6 0.005866510 -0.017610246 0.026234881 20 6 -0.001029169 -0.029270251 0.003872395 21 8 -0.015839438 0.001387845 0.007546754 22 8 -0.000929405 -0.000000793 -0.020050352 23 8 -0.009384736 0.003760369 -0.004149497 ------------------------------------------------------------------- Cartesian Forces: Max 0.074925641 RMS 0.021390849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048401802 RMS 0.006829516 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 --- 0.00901 0.01024 0.01374 0.01739 0.01990 Eigenvalues --- 0.02317 0.02836 0.02888 0.03011 0.03113 Eigenvalues --- 0.03253 0.03399 0.03743 0.03857 0.03991 Eigenvalues --- 0.04161 0.04213 0.04818 0.05104 0.05387 Eigenvalues --- 0.05603 0.06012 0.06496 0.06641 0.07002 Eigenvalues --- 0.07156 0.08121 0.08379 0.08882 0.09154 Eigenvalues --- 0.10008 0.10508 0.10813 0.11441 0.12266 Eigenvalues --- 0.13134 0.14659 0.15917 0.16866 0.22643 Eigenvalues --- 0.23399 0.24935 0.26169 0.29139 0.30257 Eigenvalues --- 0.30589 0.31294 0.31427 0.31429 0.31724 Eigenvalues --- 0.32021 0.32338 0.32681 0.32684 0.32705 Eigenvalues --- 0.33546 0.34050 0.34207 0.38947 0.41582 Eigenvalues --- 0.43023 0.84862 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D105 D107 D103 D109 D52 1 0.38702 0.38692 0.38582 -0.33324 -0.14487 D55 D53 D56 D58 D59 1 -0.14294 -0.14031 -0.13839 -0.13506 -0.13051 QST in optimization variable space. Eigenvectors 1 and 14 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.02537 -0.02537 0.03812 0.03857 2 R2 0.03572 0.03572 0.00131 0.01024 3 R3 -0.00246 -0.00246 -0.00366 0.01374 4 R4 0.28363 0.28363 0.00200 0.01739 5 R5 0.03889 0.03889 -0.00257 0.01990 6 R6 -0.00143 -0.00143 -0.00017 0.02317 7 R7 0.01488 0.01488 0.00403 0.02836 8 R8 0.00420 0.00420 -0.00004 0.02888 9 R9 -0.15297 -0.15297 -0.00131 0.03011 10 R10 0.00009 0.00009 0.00233 0.03113 11 R11 -0.00099 -0.00099 0.00005 0.03253 12 R12 -0.00226 -0.00226 0.00239 0.03399 13 R13 0.01151 0.01151 -0.00223 0.03743 14 R14 -0.00160 -0.00160 -0.00176 0.00901 15 R15 -0.00098 -0.00098 -0.00299 0.03991 16 R16 0.00420 0.00420 0.00838 0.04161 17 R17 -0.18180 -0.18180 0.00193 0.04213 18 R18 0.50974 0.50974 0.00321 0.04818 19 R19 0.18576 0.18576 -0.00453 0.05104 20 R20 0.05907 0.05907 -0.00564 0.05387 21 R21 0.00948 0.00948 0.00026 0.05603 22 R22 0.00038 0.00038 -0.00193 0.06012 23 R23 0.00899 0.00899 0.00151 0.06496 24 R24 -0.00331 -0.00331 -0.00033 0.06641 25 R25 -0.00517 -0.00517 0.00149 0.07002 26 R26 0.00185 0.00185 0.00490 0.07156 27 R27 -0.00298 -0.00298 0.00604 0.08121 28 R28 0.00115 0.00115 -0.00225 0.08379 29 A1 -0.01199 -0.01199 0.00147 0.08882 30 A2 0.02120 0.02120 0.00013 0.09154 31 A3 0.00481 0.00481 0.00483 0.10008 32 A4 -0.00919 -0.00919 -0.00530 0.10508 33 A5 -0.08384 -0.08384 -0.00263 0.10813 34 A6 0.07219 0.07219 -0.00292 0.11441 35 A7 -0.01279 -0.01279 0.00694 0.12266 36 A8 0.01817 0.01817 -0.00421 0.13134 37 A9 -0.00533 -0.00533 -0.00279 0.14659 38 A10 -0.03007 -0.03007 -0.00063 0.15917 39 A11 -0.01946 -0.01946 0.01329 0.16866 40 A12 0.05075 0.05075 0.00297 0.22643 41 A13 -0.00747 -0.00747 0.00353 0.23399 42 A14 0.05267 0.05267 0.00749 0.24935 43 A15 0.01442 0.01442 0.00403 0.26169 44 A16 -0.00893 -0.00893 -0.00379 0.29139 45 A17 -0.00072 -0.00072 0.01068 0.30257 46 A18 0.00463 0.00463 0.00007 0.30589 47 A19 0.00299 0.00299 0.00041 0.31294 48 A20 0.00129 0.00129 0.00127 0.31427 49 A21 0.00130 0.00130 0.00022 0.31429 50 A22 -0.00859 -0.00859 -0.00160 0.31724 51 A23 0.00261 0.00261 0.00076 0.32021 52 A24 0.00155 0.00155 -0.00996 0.32338 53 A25 0.00134 0.00134 0.00409 0.32681 54 A26 0.00075 0.00075 0.00001 0.32684 55 A27 0.00265 0.00265 -0.02404 0.32705 56 A28 -0.02934 -0.02934 -0.00033 0.33546 57 A29 -0.01962 -0.01962 -0.00046 0.34050 58 A30 0.07183 0.07183 0.00852 0.34207 59 A31 -0.00886 -0.00886 0.01335 0.38947 60 A32 0.04515 0.04515 -0.00899 0.41582 61 A33 -0.00942 -0.00942 -0.00567 0.43023 62 A34 -0.05835 -0.05835 -0.00992 0.84862 63 A35 -0.06687 -0.06687 0.00256 0.97215 64 A36 -0.02607 -0.02607 0.000001000.00000 65 A37 0.07472 0.07472 0.000001000.00000 66 A38 0.08604 0.08604 0.000001000.00000 67 A39 -0.04100 -0.04100 0.000001000.00000 68 A40 -0.01097 -0.01097 0.000001000.00000 69 A41 -0.03129 -0.03129 0.000001000.00000 70 A42 0.02783 0.02783 0.000001000.00000 71 A43 0.04195 0.04195 0.000001000.00000 72 A44 0.06662 0.06662 0.000001000.00000 73 A45 -0.04014 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167 D80 -0.03456 -0.03456 0.000001000.00000 168 D81 0.05955 0.05955 0.000001000.00000 169 D82 0.11667 0.11667 0.000001000.00000 170 D83 -0.00363 -0.00363 0.000001000.00000 171 D84 0.05363 0.05363 0.000001000.00000 172 D85 -0.08645 -0.08645 0.000001000.00000 173 D86 -0.05464 -0.05464 0.000001000.00000 174 D87 0.00262 0.00262 0.000001000.00000 175 D88 -0.13745 -0.13745 0.000001000.00000 176 D89 0.08249 0.08249 0.000001000.00000 177 D90 0.13975 0.13975 0.000001000.00000 178 D91 -0.00033 -0.00033 0.000001000.00000 179 D92 0.00240 0.00240 0.000001000.00000 180 D93 -0.00212 -0.00212 0.000001000.00000 181 D94 0.00739 0.00739 0.000001000.00000 182 D95 0.00252 0.00252 0.000001000.00000 183 D96 -0.00200 -0.00200 0.000001000.00000 184 D97 0.14154 0.14154 0.000001000.00000 185 D98 0.13668 0.13668 0.000001000.00000 186 D99 0.13216 0.13216 0.000001000.00000 187 D100 -0.09774 -0.09774 0.000001000.00000 188 D101 0.04542 0.04542 0.000001000.00000 189 D102 -0.05781 -0.05781 0.000001000.00000 190 D103 -0.05364 -0.05364 0.000001000.00000 191 D104 -0.00202 -0.00202 0.000001000.00000 192 D105 0.00216 0.00216 0.000001000.00000 193 D106 -0.13503 -0.13503 0.000001000.00000 194 D107 -0.13085 -0.13085 0.000001000.00000 195 D108 0.00345 0.00345 0.000001000.00000 196 D109 0.00063 0.00063 0.000001000.00000 197 D110 -0.07231 -0.07231 0.000001000.00000 198 D111 -0.00358 -0.00358 0.000001000.00000 199 D112 -0.00020 -0.00020 0.000001000.00000 200 D113 -0.03882 -0.03882 0.000001000.00000 201 D114 -0.08841 -0.08841 0.000001000.00000 202 D115 -0.09285 -0.09285 0.000001000.00000 RFO step: Lambda0=6.200577512D-02 Lambda=-1.13246961D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.254 Iteration 1 RMS(Cart)= 0.01993605 RMS(Int)= 0.00156430 Iteration 2 RMS(Cart)= 0.00110190 RMS(Int)= 0.00026210 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00026210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66497 -0.04840 0.00000 -0.00545 -0.00521 2.65976 R2 2.71060 0.00082 0.00000 -0.01481 -0.01486 2.69575 R3 2.08760 -0.00468 0.00000 -0.00010 -0.00013 2.08748 R4 4.47932 0.01835 0.00000 -0.10355 -0.10342 4.37590 R5 2.73055 0.00226 0.00000 -0.01740 -0.01751 2.71303 R6 2.07246 -0.00073 0.00000 0.00034 0.00034 2.07280 R7 2.87556 -0.01123 0.00000 -0.01015 -0.01038 2.86518 R8 2.09609 -0.00416 0.00000 -0.00334 -0.00334 2.09275 R9 3.54548 -0.01080 0.00000 0.05697 0.05677 3.60225 R10 2.86516 0.00211 0.00000 0.00000 0.00007 2.86523 R11 2.11905 0.00254 0.00000 0.00141 0.00141 2.12046 R12 2.09182 0.01004 0.00000 0.00519 0.00549 2.09731 R13 2.83194 0.00111 0.00000 -0.00440 -0.00436 2.82758 R14 2.12154 0.00083 0.00000 0.00100 0.00100 2.12254 R15 2.11901 0.00048 0.00000 0.00061 0.00061 2.11962 R16 2.09609 -0.00402 0.00000 -0.00329 -0.00329 2.09280 R17 3.65768 -0.00996 0.00000 0.07532 0.07524 3.73292 R18 5.20495 0.01028 0.00000 -0.22405 -0.22399 4.98096 R19 3.84375 0.00652 0.00000 -0.07897 -0.07865 3.76510 R20 2.67173 0.03410 0.00000 -0.01099 -0.01095 2.66078 R21 2.08097 -0.00022 0.00000 -0.00409 -0.00409 2.07688 R22 2.85870 -0.00406 0.00000 -0.00121 -0.00094 2.85776 R23 2.09884 -0.00391 0.00000 -0.00558 -0.00590 2.09294 R24 2.83555 -0.00021 0.00000 0.00308 0.00323 2.83877 R25 2.65182 0.00046 0.00000 0.00204 0.00180 2.65362 R26 2.29775 0.00519 0.00000 -0.00010 -0.00010 2.29765 R27 2.68024 -0.01138 0.00000 -0.00353 -0.00383 2.67640 R28 2.31789 -0.01834 0.00000 -0.00319 -0.00352 2.31437 A1 2.05289 0.00106 0.00000 0.00340 0.00323 2.05611 A2 2.13686 -0.00139 0.00000 -0.01156 -0.01159 2.12527 A3 1.73776 0.00482 0.00000 0.00006 -0.00023 1.73752 A4 2.09334 0.00027 0.00000 0.00799 0.00812 2.10146 A5 1.38819 -0.00515 0.00000 0.03039 0.03044 1.41864 A6 1.56862 -0.00312 0.00000 -0.03715 -0.03721 1.53141 A7 2.05580 0.00816 0.00000 0.00584 0.00565 2.06145 A8 2.11622 -0.00318 0.00000 -0.00779 -0.00771 2.10852 A9 2.10856 -0.00516 0.00000 0.00103 0.00107 2.10963 A10 2.11446 -0.00276 0.00000 0.01187 0.01149 2.12595 A11 2.08837 -0.00029 0.00000 0.00348 0.00336 2.09174 A12 1.66533 0.00367 0.00000 -0.01342 -0.01337 1.65196 A13 1.97837 -0.00115 0.00000 0.00216 0.00190 1.98027 A14 1.60778 0.01029 0.00000 -0.01380 -0.01379 1.59399 A15 1.86534 -0.00528 0.00000 -0.00866 -0.00859 1.85674 A16 2.00436 -0.00603 0.00000 -0.00196 -0.00232 2.00205 A17 1.86985 0.00423 0.00000 0.00612 0.00640 1.87625 A18 1.90896 -0.00340 0.00000 -0.00491 -0.00525 1.90370 A19 1.90494 0.00100 0.00000 0.00454 0.00443 1.90938 A20 1.89539 0.00557 0.00000 -0.00271 -0.00213 1.89325 A21 1.87636 -0.00121 0.00000 -0.00090 -0.00100 1.87536 A22 1.96503 -0.00238 0.00000 0.00202 0.00190 1.96693 A23 1.88177 0.00292 0.00000 0.00458 0.00456 1.88632 A24 1.89008 0.00279 0.00000 0.00073 0.00083 1.89091 A25 1.91283 -0.00103 0.00000 -0.00209 -0.00202 1.91081 A26 1.90859 -0.00012 0.00000 -0.00080 -0.00082 1.90777 A27 1.90455 -0.00215 0.00000 -0.00459 -0.00461 1.89994 A28 2.11960 -0.00532 0.00000 0.00682 0.00648 2.12609 A29 2.05336 0.00032 0.00000 0.00790 0.00763 2.06099 A30 1.54681 0.00612 0.00000 -0.02213 -0.02209 1.52472 A31 1.99049 0.00186 0.00000 0.00510 0.00488 1.99537 A32 1.64605 0.00903 0.00000 -0.00731 -0.00727 1.63878 A33 1.98949 -0.01038 0.00000 -0.00839 -0.00836 1.98113 A34 1.52744 0.00187 0.00000 0.03207 0.03197 1.55941 A35 1.85983 -0.00304 0.00000 0.02977 0.02955 1.88939 A36 2.05568 -0.01245 0.00000 -0.00036 -0.00043 2.05525 A37 1.57771 0.00565 0.00000 -0.02585 -0.02550 1.55221 A38 1.64025 0.00617 0.00000 -0.03497 -0.03485 1.60540 A39 2.17698 0.00318 0.00000 0.01966 0.01909 2.19607 A40 1.83267 -0.00351 0.00000 0.00416 0.00395 1.83663 A41 2.09887 0.00077 0.00000 0.01371 0.01237 2.11124 A42 1.80429 -0.00305 0.00000 -0.00964 -0.00963 1.79466 A43 1.72814 0.00094 0.00000 -0.01945 -0.01920 1.70894 A44 1.71776 0.01020 0.00000 -0.01998 -0.02001 1.69775 A45 2.16787 0.00451 0.00000 0.01875 0.01811 2.18598 A46 1.91094 -0.01315 0.00000 -0.00456 -0.00476 1.90617 A47 2.03877 0.00419 0.00000 0.01483 0.01437 2.05314 A48 1.61606 0.00225 0.00000 0.00051 -0.00016 1.61590 A49 1.86816 0.00962 0.00000 0.00443 0.00466 1.87282 A50 2.30891 0.00583 0.00000 -0.00090 -0.00107 2.30784 A51 2.10444 -0.01516 0.00000 -0.00271 -0.00287 2.10157 A52 1.25368 -0.00270 0.00000 0.03170 0.03176 1.28543 A53 1.65600 -0.00050 0.00000 -0.00874 -0.00868 1.64732 A54 1.81749 0.00339 0.00000 -0.02628 -0.02640 1.79109 A55 1.89835 0.00927 0.00000 0.00241 0.00267 1.90102 A56 2.27632 0.00109 0.00000 -0.00078 -0.00049 2.27583 A57 2.10780 -0.01026 0.00000 -0.00135 -0.00193 2.10588 A58 1.91398 -0.00215 0.00000 -0.00664 -0.00687 1.90711 A59 1.22923 0.00073 0.00000 0.01611 0.01576 1.24499 D1 0.11724 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D38 -1.15971 -0.00123 0.00000 -0.02580 -0.02550 -1.18521 D39 -1.38578 -0.00285 0.00000 -0.03274 -0.03268 -1.41846 D40 2.77869 -0.00333 0.00000 -0.04173 -0.04154 2.73714 D41 0.74993 -0.00245 0.00000 -0.04146 -0.04110 0.70882 D42 -1.04680 0.00730 0.00000 -0.00193 -0.00185 -1.04866 D43 2.99318 0.00313 0.00000 -0.01041 -0.01000 2.98318 D44 0.91581 -0.00418 0.00000 -0.01563 -0.01536 0.90045 D45 1.07490 0.00626 0.00000 0.00684 0.00683 1.08174 D46 -1.16830 0.00210 0.00000 -0.00164 -0.00132 -1.16962 D47 3.03752 -0.00521 0.00000 -0.00685 -0.00668 3.03084 D48 3.08547 0.00770 0.00000 0.00268 0.00261 3.08808 D49 0.84226 0.00353 0.00000 -0.00580 -0.00554 0.83672 D50 -1.23511 -0.00377 0.00000 -0.01101 -0.01090 -1.24601 D51 0.25152 -0.00247 0.00000 0.02635 0.02632 0.27784 D52 -1.86060 -0.00168 0.00000 0.02460 0.02454 -1.83606 D53 2.36400 -0.00223 0.00000 0.02714 0.02707 2.39107 D54 2.35098 -0.00033 0.00000 0.03628 0.03632 2.38731 D55 0.23886 0.00046 0.00000 0.03453 0.03455 0.27341 D56 -1.81972 -0.00009 0.00000 0.03707 0.03707 -1.78265 D57 -1.89149 0.00190 0.00000 0.03620 0.03638 -1.85511 D58 2.27957 0.00270 0.00000 0.03445 0.03460 2.31417 D59 0.22099 0.00215 0.00000 0.03699 0.03713 0.25812 D60 -0.35012 0.00321 0.00000 0.03823 0.03880 -0.31132 D61 1.84951 -0.00286 0.00000 0.03063 0.03097 1.88048 D62 -2.37474 0.00065 0.00000 0.03405 0.03452 -2.34022 D63 -0.68013 -0.00588 0.00000 0.01791 0.01806 -0.66207 D64 2.98016 0.00010 0.00000 -0.02393 -0.02391 2.95625 D65 0.90858 0.00639 0.00000 -0.01199 -0.01194 0.89664 D66 1.41413 -0.00444 0.00000 0.02358 0.02368 1.43781 D67 -1.20876 0.00153 0.00000 -0.01826 -0.01829 -1.22705 D68 3.00284 0.00783 0.00000 -0.00632 -0.00632 2.99652 D69 -2.78200 -0.00776 0.00000 0.01621 0.01634 -2.76566 D70 0.87829 -0.00179 0.00000 -0.02562 -0.02563 0.85266 D71 -1.19329 0.00451 0.00000 -0.01369 -0.01366 -1.20695 D72 1.02173 -0.00309 0.00000 0.00723 0.00729 1.02902 D73 -2.98620 -0.00095 0.00000 0.01301 0.01274 -2.97346 D74 -0.88535 0.00060 0.00000 0.02287 0.02284 -0.86251 D75 -1.09767 0.00163 0.00000 0.00215 0.00219 -1.09547 D76 1.17759 0.00376 0.00000 0.00793 0.00764 1.18523 D77 -3.00475 0.00532 0.00000 0.01779 0.01774 -2.98701 D78 3.11312 -0.00203 0.00000 0.00311 0.00327 3.11639 D79 -0.89480 0.00010 0.00000 0.00888 0.00871 -0.88609 D80 1.20604 0.00166 0.00000 0.01874 0.01882 1.22486 D81 -0.52697 0.00282 0.00000 -0.02467 -0.02496 -0.55193 D82 -0.49743 0.00215 0.00000 -0.05877 -0.05898 -0.55640 D83 0.03169 -0.00117 0.00000 -0.00169 -0.00171 0.02998 D84 1.96696 -0.00013 0.00000 -0.02550 -0.02582 1.94114 D85 -1.78542 -0.00683 0.00000 0.02615 0.02600 -1.75942 D86 -1.92322 -0.00029 0.00000 0.02032 0.02054 -1.90268 D87 0.01205 0.00075 0.00000 -0.00348 -0.00357 0.00848 D88 2.54285 -0.00595 0.00000 0.04817 0.04825 2.59110 D89 1.82678 -0.00082 0.00000 -0.04121 -0.04114 1.78564 D90 -2.52113 0.00023 0.00000 -0.06501 -0.06525 -2.58639 D91 0.00967 -0.00648 0.00000 -0.01337 -0.01343 -0.00377 D92 2.06929 -0.00642 0.00000 -0.00632 -0.00610 2.06319 D93 -1.11346 -0.00385 0.00000 0.00185 0.00201 -1.11145 D94 -1.58171 0.01005 0.00000 0.00487 0.00481 -1.57689 D95 -0.02784 0.00546 0.00000 0.00533 0.00540 -0.02244 D96 3.07259 0.00804 0.00000 0.01350 0.01351 3.08610 D97 2.13485 0.00842 0.00000 -0.05602 -0.05623 2.07862 D98 -2.59447 0.00384 0.00000 -0.05556 -0.05565 -2.65012 D99 0.50596 0.00642 0.00000 -0.04739 -0.04753 0.45843 D100 -1.15390 -0.00362 0.00000 0.03935 0.03928 -1.11461 D101 2.63846 0.00883 0.00000 -0.00989 -0.01073 2.62773 D102 -1.86437 0.00778 0.00000 0.03710 0.03698 -1.82739 D103 1.34107 0.00277 0.00000 0.02148 0.02133 1.36240 D104 0.01165 0.00520 0.00000 0.01700 0.01711 0.02876 D105 -3.06610 0.00018 0.00000 0.00137 0.00146 -3.06464 D106 2.59296 -0.00021 0.00000 0.06657 0.06660 2.65956 D107 -0.48479 -0.00523 0.00000 0.05095 0.05096 -0.43383 D108 -0.02968 -0.00155 0.00000 -0.01316 -0.01322 -0.04290 D109 3.05707 0.00354 0.00000 0.00030 0.00025 3.05731 D110 1.30084 -0.00553 0.00000 0.03565 0.03573 1.33657 D111 0.03633 -0.00235 0.00000 0.00509 0.00510 0.04143 D112 -3.06880 -0.00489 0.00000 -0.00215 -0.00211 -3.07091 D113 0.24389 -0.00255 0.00000 0.01499 0.01531 0.25920 D114 1.60524 -0.00324 0.00000 0.03517 0.03538 1.64062 D115 -1.58171 0.00002 0.00000 0.04425 0.04440 -1.53731 Item Value Threshold Converged? Maximum Force 0.048402 0.000450 NO RMS Force 0.006830 0.000300 NO Maximum Displacement 0.116922 0.001800 NO RMS Displacement 0.020591 0.001200 NO Predicted change in Energy= 1.306472D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095328 0.234504 -0.036661 2 6 0 -0.678544 0.203701 -1.380669 3 6 0 0.507375 -0.537909 -1.704356 4 6 0 1.624032 -0.738318 -0.698503 5 6 0 1.248832 -0.422733 0.736258 6 6 0 -0.231080 -0.341164 0.941429 7 1 0 -2.068986 0.663274 0.260639 8 1 0 -1.289404 0.660521 -2.168903 9 1 0 -0.542686 -0.296954 2.003230 10 1 0 0.844655 -0.606124 -2.756972 11 1 0 1.719884 0.558972 1.011843 12 1 0 1.671048 -1.225408 1.396222 13 1 0 2.481443 -0.085733 -1.011685 14 1 0 1.971820 -1.791122 -0.747660 15 6 0 -0.581185 -2.088686 0.089545 16 6 0 -0.247616 -2.233677 -1.270690 17 1 0 -0.073068 -2.578181 0.932213 18 1 0 0.569405 -2.869503 -1.664180 19 6 0 -1.492646 -2.105618 -2.101442 20 6 0 -2.075650 -1.858259 0.109742 21 8 0 -2.556475 -1.846013 -1.222376 22 8 0 -2.845891 -1.727584 1.052913 23 8 0 -1.695641 -2.228803 -3.293895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407485 0.000000 3 C 2.438542 1.435676 0.000000 4 C 2.962995 2.579653 1.516188 0.000000 5 C 2.554300 2.930627 2.553354 1.516215 0.000000 6 C 1.426527 2.426776 2.753943 2.507698 1.496291 7 H 1.104645 2.199642 3.455674 4.064824 3.523285 8 H 2.183028 1.096881 2.209175 3.550625 4.006999 9 H 2.179224 3.423432 3.860943 3.491251 2.197857 10 H 3.445327 2.206845 1.107435 2.205039 3.521313 11 H 3.021598 3.406286 3.170341 2.148822 1.123202 12 H 3.440543 3.908204 3.382362 2.151126 1.121653 13 H 3.721091 3.194596 2.140374 1.122098 2.165226 14 H 3.743805 3.377048 2.151838 1.109851 2.144111 15 C 2.382747 2.725078 2.609206 2.703238 2.557850 16 C 2.886756 2.477621 1.906228 2.463039 3.089775 17 H 3.145621 3.668092 3.383951 2.987387 2.536094 18 H 3.880078 3.329014 2.332765 2.566460 3.494339 19 C 3.146006 2.552495 2.572057 3.681227 4.289562 20 C 2.315627 2.902570 3.421447 3.949074 3.674975 21 O 2.805249 2.784423 3.366098 4.356383 4.510247 22 O 2.846302 3.788084 4.501362 4.901665 4.309253 23 O 4.127691 3.257607 3.199850 4.469657 5.307913 6 7 8 9 10 6 C 0.000000 7 H 2.202333 0.000000 8 H 3.434762 2.551554 0.000000 9 H 1.107463 2.507639 4.345232 0.000000 10 H 3.860775 4.382539 2.550376 4.967879 0.000000 11 H 2.149758 3.864029 4.379871 2.614322 4.040723 12 H 2.146349 4.341028 5.003111 2.476106 4.279657 13 H 3.352265 4.783955 4.014391 4.275475 2.448655 14 H 3.131799 4.834132 4.320424 4.015305 2.590764 15 C 1.975377 3.133067 3.627713 2.621827 3.511932 16 C 2.911245 3.748957 3.204448 3.815300 2.459881 17 H 2.242610 3.865454 4.646029 2.563516 4.282676 18 H 3.717858 4.811085 4.021316 4.615696 2.528407 19 C 3.736832 3.684882 2.774416 4.584978 2.853275 20 C 2.528977 2.526053 3.486354 2.893605 4.279495 21 O 3.514838 2.955250 2.963798 4.106028 3.931919 22 O 2.961727 2.635808 4.301837 2.873074 5.421534 23 O 4.862725 4.597631 3.127112 5.755074 3.061777 11 12 13 14 15 11 H 0.000000 12 H 1.825963 0.000000 13 H 2.256166 2.784532 0.000000 14 H 2.946568 2.237572 1.799383 0.000000 15 C 3.627071 2.743212 3.821547 2.703200 0.000000 16 C 4.108515 3.436612 3.482601 2.322780 1.408023 17 H 3.614242 2.255491 4.064058 2.760978 1.099035 18 H 4.498793 3.644548 3.439624 1.992406 2.238098 19 C 5.207008 4.797644 4.589215 3.732849 2.373072 20 C 4.589430 4.011643 5.016628 4.137833 1.512260 21 O 5.391005 5.011403 5.340749 4.553440 2.383652 22 O 5.106498 4.557717 5.944639 5.143582 2.487442 23 O 6.162539 5.859915 5.220083 4.486106 3.565012 16 17 18 19 20 16 C 0.000000 17 H 2.236500 0.000000 18 H 1.107534 2.690520 0.000000 19 C 1.502215 3.382541 2.242046 0.000000 20 C 2.321259 2.281465 3.341516 2.300090 0.000000 21 O 2.341676 3.368328 3.318711 1.404237 1.416292 22 O 3.522257 2.902866 4.511188 3.453134 1.224711 23 O 2.488003 4.540352 2.863023 1.215864 3.444772 21 22 23 21 O 0.000000 22 O 2.296678 0.000000 23 O 2.275687 4.524272 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 -0.585134 0.774963 1.284144 2 6 0 -0.314515 -0.598444 1.430879 3 6 0 -0.813727 -1.497156 0.428747 4 6 0 -2.064767 -1.188057 -0.370116 5 6 0 -2.525709 0.254338 -0.293057 6 6 0 -1.467973 1.170987 0.235936 7 1 0 -0.114992 1.533217 1.935495 8 1 0 0.331519 -0.960437 2.240044 9 1 0 -1.704052 2.248002 0.132103 10 1 0 -0.592298 -2.579897 0.499834 11 1 0 -3.427045 0.296953 0.375793 12 1 0 -2.822384 0.585568 -1.322804 13 1 0 -2.880302 -1.860564 0.006368 14 1 0 -1.887395 -1.444175 -1.435344 15 6 0 -0.094642 0.539141 -1.035617 16 6 0 0.296552 -0.811374 -0.960744 17 1 0 -0.669123 0.998130 -1.852427 18 1 0 0.078979 -1.583135 -1.724732 19 6 0 1.602910 -0.907668 -0.225349 20 6 0 0.994726 1.308426 -0.322588 21 8 0 1.959003 0.393178 0.165647 22 8 0 1.141337 2.513926 -0.163869 23 8 0 2.339755 -1.845180 0.012255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2860342 0.9885513 0.7095318 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 479.1202553904 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.004762 -0.003155 -0.010280 Ang= 1.35 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) = -0.253034673538E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9995 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 0.026637235 0.048288780 -0.045570936 2 6 -0.000922338 0.022635509 0.041983012 3 6 -0.009391599 -0.037052591 0.020490637 4 6 0.002756129 0.026620646 -0.009118073 5 6 -0.001110510 0.011989630 -0.004194910 6 6 0.005424466 -0.023396502 -0.021045154 7 1 0.003802966 -0.000145265 -0.001854630 8 1 0.000081505 -0.001735702 -0.000941340 9 1 -0.003041855 -0.007418679 -0.003667593 10 1 -0.003776609 0.001961250 0.001753989 11 1 -0.000536125 -0.000043475 0.003823519 12 1 0.000595407 0.002392889 0.003361859 13 1 0.002202723 0.000667544 0.000803420 14 1 0.008738132 -0.005994313 -0.001812998 15 6 -0.028405585 0.002398711 0.066800711 16 6 0.031773591 0.024930081 -0.063661442 17 1 -0.005447953 -0.012672834 -0.004547796 18 1 -0.008077971 -0.004552729 0.003759109 19 6 0.006916190 -0.017352816 0.024357741 20 6 -0.000285156 -0.033991006 0.003231434 21 8 -0.013747597 -0.000196515 0.005803245 22 8 -0.005010603 -0.000767801 -0.014930809 23 8 -0.009174442 0.003435186 -0.004822998 ------------------------------------------------------------------- Cartesian Forces: Max 0.066800711 RMS 0.019223965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038967612 RMS 0.006157549 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 --- -0.00128 0.00920 0.01039 0.01388 0.01734 Eigenvalues --- 0.01977 0.02310 0.02767 0.02828 0.02969 Eigenvalues --- 0.03085 0.03221 0.03427 0.03725 0.03990 Eigenvalues --- 0.04148 0.04229 0.04796 0.05114 0.05369 Eigenvalues --- 0.05582 0.06012 0.06535 0.06701 0.06994 Eigenvalues --- 0.07252 0.07690 0.08408 0.08918 0.09234 Eigenvalues --- 0.10047 0.10567 0.10754 0.11560 0.12280 Eigenvalues --- 0.13097 0.14643 0.15888 0.16795 0.22727 Eigenvalues --- 0.23372 0.24963 0.26075 0.28961 0.30235 Eigenvalues --- 0.30575 0.31294 0.31427 0.31429 0.31624 Eigenvalues --- 0.31869 0.32366 0.32683 0.32684 0.32810 Eigenvalues --- 0.33541 0.34048 0.34185 0.38833 0.41564 Eigenvalues --- 0.43013 0.84537 0.972141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R4 R19 R17 D34 1 0.50974 0.28420 0.18495 -0.18119 0.16412 D33 D35 R9 D97 D90 1 0.16151 0.16055 -0.15357 0.14369 0.14335 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02481 -0.02481 0.03716 -0.00128 2 R2 0.03744 0.03744 -0.00092 0.00920 3 R3 -0.00196 -0.00196 0.00133 0.01039 4 R4 0.28420 0.28420 -0.00333 0.01388 5 R5 0.04109 0.04109 0.00192 0.01734 6 R6 -0.00145 -0.00145 0.00270 0.01977 7 R7 0.01584 0.01584 -0.00074 0.02310 8 R8 0.00412 0.00412 -0.00297 0.02767 9 R9 -0.15357 -0.15357 -0.00272 0.02828 10 R10 -0.00042 -0.00042 -0.00073 0.02969 11 R11 -0.00093 -0.00093 0.00244 0.03085 12 R12 -0.00355 -0.00355 0.00038 0.03221 13 R13 0.01056 0.01056 0.00088 0.03427 14 R14 -0.00158 -0.00158 -0.00248 0.03725 15 R15 -0.00097 -0.00097 -0.00243 0.03990 16 R16 0.00412 0.00412 0.00846 0.04148 17 R17 -0.18119 -0.18119 0.00246 0.04229 18 R18 0.50974 0.50974 0.00381 0.04796 19 R19 0.18495 0.18495 -0.00436 0.05114 20 R20 0.05785 0.05785 -0.00504 0.05369 21 R21 0.00950 0.00950 -0.00135 0.05582 22 R22 -0.00045 -0.00045 -0.00078 0.06012 23 R23 0.00987 0.00987 -0.00145 0.06535 24 R24 -0.00440 -0.00440 -0.00100 0.06701 25 R25 -0.00491 -0.00491 0.00865 0.06994 26 R26 0.00189 0.00189 0.00174 0.07252 27 R27 -0.00191 -0.00191 0.00415 0.07690 28 R28 0.00202 0.00202 -0.00166 0.08408 29 A1 -0.01219 -0.01219 0.00167 0.08918 30 A2 0.02174 0.02174 0.00065 0.09234 31 A3 0.00659 0.00659 0.00252 0.10047 32 A4 -0.00956 -0.00956 -0.00537 0.10567 33 A5 -0.08355 -0.08355 -0.00192 0.10754 34 A6 0.07053 0.07053 -0.00239 0.11560 35 A7 -0.01285 -0.01285 0.00599 0.12280 36 A8 0.01782 0.01782 -0.00326 0.13097 37 A9 -0.00531 -0.00531 -0.00207 0.14643 38 A10 -0.02627 -0.02627 -0.00093 0.15888 39 A11 -0.01757 -0.01757 0.01177 0.16795 40 A12 0.05083 0.05083 0.00271 0.22727 41 A13 -0.00819 -0.00819 0.00278 0.23372 42 A14 0.05237 0.05237 0.00704 0.24963 43 A15 0.01390 0.01390 0.00271 0.26075 44 A16 -0.00731 -0.00731 -0.00296 0.28961 45 A17 -0.00225 -0.00225 0.00904 0.30235 46 A18 0.00553 0.00553 0.00093 0.30575 47 A19 0.00301 0.00301 0.00031 0.31294 48 A20 -0.00006 -0.00006 0.00090 0.31427 49 A21 0.00160 0.00160 0.00023 0.31429 50 A22 -0.00864 -0.00864 -0.00047 0.31624 51 A23 0.00102 0.00102 0.00150 0.31869 52 A24 0.00069 0.00069 -0.01033 0.32366 53 A25 0.00260 0.00260 -0.00058 0.32683 54 A26 0.00059 0.00059 -0.00009 0.32684 55 A27 0.00412 0.00412 -0.02020 0.32810 56 A28 -0.02555 -0.02555 -0.00004 0.33541 57 A29 -0.01886 -0.01886 -0.00078 0.34048 58 A30 0.07090 0.07090 0.01036 0.34185 59 A31 -0.00851 -0.00851 0.01120 0.38833 60 A32 0.04554 0.04554 -0.00683 0.41564 61 A33 -0.00946 -0.00946 -0.00345 0.43013 62 A34 -0.05602 -0.05602 -0.00697 0.84537 63 A35 -0.06680 -0.06680 0.00292 0.97214 64 A36 -0.02580 -0.02580 0.000001000.00000 65 A37 0.07342 0.07342 0.000001000.00000 66 A38 0.08676 0.08676 0.000001000.00000 67 A39 -0.03647 -0.03647 0.000001000.00000 68 A40 -0.01148 -0.01148 0.000001000.00000 69 A41 -0.02718 -0.02718 0.000001000.00000 70 A42 0.02827 0.02827 0.000001000.00000 71 A43 0.04088 0.04088 0.000001000.00000 72 A44 0.06805 0.06805 0.000001000.00000 73 A45 -0.03662 -0.03662 0.000001000.00000 74 A46 -0.00737 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D81 0.06062 0.06062 0.000001000.00000 169 D82 0.11643 0.11643 0.000001000.00000 170 D83 -0.00296 -0.00296 0.000001000.00000 171 D84 0.05645 0.05645 0.000001000.00000 172 D85 -0.08729 -0.08729 0.000001000.00000 173 D86 -0.05681 -0.05681 0.000001000.00000 174 D87 0.00260 0.00260 0.000001000.00000 175 D88 -0.14115 -0.14115 0.000001000.00000 176 D89 0.08394 0.08394 0.000001000.00000 177 D90 0.14335 0.14335 0.000001000.00000 178 D91 -0.00040 -0.00040 0.000001000.00000 179 D92 0.00038 0.00038 0.000001000.00000 180 D93 -0.00495 -0.00495 0.000001000.00000 181 D94 0.00748 0.00748 0.000001000.00000 182 D95 0.00097 0.00097 0.000001000.00000 183 D96 -0.00436 -0.00436 0.000001000.00000 184 D97 0.14369 0.14369 0.000001000.00000 185 D98 0.13717 0.13717 0.000001000.00000 186 D99 0.13184 0.13184 0.000001000.00000 187 D100 -0.09720 -0.09720 0.000001000.00000 188 D101 0.05136 0.05136 0.000001000.00000 189 D102 -0.05647 -0.05647 0.000001000.00000 190 D103 -0.05069 -0.05069 0.000001000.00000 191 D104 -0.00027 -0.00027 0.000001000.00000 192 D105 0.00551 0.00551 0.000001000.00000 193 D106 -0.13483 -0.13483 0.000001000.00000 194 D107 -0.12905 -0.12905 0.000001000.00000 195 D108 0.00056 0.00056 0.000001000.00000 196 D109 -0.00382 -0.00382 0.000001000.00000 197 D110 -0.07062 -0.07062 0.000001000.00000 198 D111 -0.00085 -0.00085 0.000001000.00000 199 D112 0.00342 0.00342 0.000001000.00000 200 D113 -0.04046 -0.04046 0.000001000.00000 201 D114 -0.08873 -0.08873 0.000001000.00000 202 D115 -0.09420 -0.09420 0.000001000.00000 RFO step: Lambda0=3.652178689D-02 Lambda=-1.00892852D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.01976834 RMS(Int)= 0.00127252 Iteration 2 RMS(Cart)= 0.00091428 RMS(Int)= 0.00029360 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00029360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65976 -0.03897 0.00000 -0.00979 -0.00965 2.65012 R2 2.69575 0.00110 0.00000 -0.01593 -0.01606 2.67969 R3 2.08748 -0.00304 0.00000 0.00025 0.00028 2.08775 R4 4.37590 0.02292 0.00000 -0.07335 -0.07316 4.30274 R5 2.71303 0.00288 0.00000 -0.01919 -0.01937 2.69367 R6 2.07280 -0.00009 0.00000 0.00073 0.00073 2.07354 R7 2.86518 -0.00864 0.00000 -0.01117 -0.01137 2.85381 R8 2.09275 -0.00294 0.00000 -0.00355 -0.00355 2.08920 R9 3.60225 -0.00299 0.00000 0.07669 0.07659 3.67884 R10 2.86523 0.00255 0.00000 0.00051 0.00052 2.86575 R11 2.12046 0.00185 0.00000 0.00153 0.00153 2.12198 R12 2.09731 0.00973 0.00000 0.00797 0.00832 2.10564 R13 2.82758 0.00152 0.00000 -0.00379 -0.00380 2.82378 R14 2.12254 0.00068 0.00000 0.00115 0.00115 2.12370 R15 2.11962 0.00049 0.00000 0.00078 0.00078 2.12040 R16 2.09280 -0.00296 0.00000 -0.00360 -0.00360 2.08921 R17 3.73292 -0.00264 0.00000 0.10049 0.10045 3.83337 R18 4.98096 0.01339 0.00000 -0.21854 -0.21854 4.76242 R19 3.76510 0.00893 0.00000 -0.07030 -0.06999 3.69511 R20 2.66078 0.03273 0.00000 -0.00427 -0.00405 2.65673 R21 2.07688 -0.00036 0.00000 -0.00462 -0.00462 2.07226 R22 2.85776 -0.00462 0.00000 -0.00179 -0.00145 2.85631 R23 2.09294 -0.00302 0.00000 -0.00665 -0.00703 2.08590 R24 2.83877 -0.00126 0.00000 0.00302 0.00312 2.84189 R25 2.65362 0.00057 0.00000 0.00193 0.00167 2.65530 R26 2.29765 0.00591 0.00000 0.00052 0.00052 2.29817 R27 2.67640 -0.00920 0.00000 -0.00530 -0.00558 2.67082 R28 2.31437 -0.01271 0.00000 -0.00364 -0.00401 2.31036 A1 2.05611 0.00086 0.00000 0.00309 0.00291 2.05903 A2 2.12527 -0.00077 0.00000 -0.01271 -0.01278 2.11249 A3 1.73752 0.00440 0.00000 0.00040 0.00007 1.73759 A4 2.10146 -0.00019 0.00000 0.00914 0.00923 2.11069 A5 1.41864 -0.00487 0.00000 0.02863 0.02867 1.44731 A6 1.53141 -0.00302 0.00000 -0.04225 -0.04223 1.48918 A7 2.06145 0.00657 0.00000 0.00575 0.00559 2.06704 A8 2.10852 -0.00210 0.00000 -0.00755 -0.00753 2.10099 A9 2.10963 -0.00471 0.00000 0.00013 0.00009 2.10972 A10 2.12595 -0.00220 0.00000 0.01010 0.00995 2.13590 A11 2.09174 -0.00055 0.00000 0.00018 0.00009 2.09182 A12 1.65196 0.00390 0.00000 -0.00755 -0.00760 1.64435 A13 1.98027 -0.00077 0.00000 0.00262 0.00239 1.98266 A14 1.59399 0.00894 0.00000 -0.01038 -0.01046 1.58352 A15 1.85674 -0.00500 0.00000 -0.01080 -0.01065 1.84609 A16 2.00205 -0.00509 0.00000 -0.00509 -0.00547 1.99658 A17 1.87625 0.00354 0.00000 0.00956 0.00990 1.88615 A18 1.90370 -0.00316 0.00000 -0.00637 -0.00681 1.89690 A19 1.90938 0.00085 0.00000 0.00676 0.00667 1.91605 A20 1.89325 0.00489 0.00000 -0.00314 -0.00254 1.89071 A21 1.87536 -0.00089 0.00000 -0.00151 -0.00165 1.87371 A22 1.96693 -0.00194 0.00000 0.00200 0.00186 1.96879 A23 1.88632 0.00263 0.00000 0.00767 0.00770 1.89403 A24 1.89091 0.00238 0.00000 0.00198 0.00202 1.89294 A25 1.91081 -0.00099 0.00000 -0.00443 -0.00438 1.90644 A26 1.90777 -0.00016 0.00000 -0.00024 -0.00024 1.90753 A27 1.89994 -0.00191 0.00000 -0.00722 -0.00726 1.89269 A28 2.12609 -0.00434 0.00000 0.00315 0.00300 2.12909 A29 2.06099 -0.00002 0.00000 0.00776 0.00744 2.06843 A30 1.52472 0.00582 0.00000 -0.01766 -0.01776 1.50695 A31 1.99537 0.00191 0.00000 0.00629 0.00607 2.00144 A32 1.63878 0.00831 0.00000 -0.00198 -0.00200 1.63678 A33 1.98113 -0.01018 0.00000 -0.01685 -0.01672 1.96441 A34 1.55941 0.00275 0.00000 0.03805 0.03795 1.59736 A35 1.88939 -0.00188 0.00000 0.03298 0.03269 1.92208 A36 2.05525 -0.01195 0.00000 -0.00879 -0.00876 2.04649 A37 1.55221 0.00527 0.00000 -0.02409 -0.02371 1.52850 A38 1.60540 0.00566 0.00000 -0.03463 -0.03457 1.57082 A39 2.19607 0.00288 0.00000 0.01988 0.01912 2.21519 A40 1.83663 -0.00335 0.00000 0.00441 0.00402 1.84064 A41 2.11124 0.00107 0.00000 0.01313 0.01166 2.12289 A42 1.79466 -0.00280 0.00000 -0.00949 -0.00939 1.78527 A43 1.70894 0.00050 0.00000 -0.02241 -0.02218 1.68676 A44 1.69775 0.00966 0.00000 -0.01565 -0.01572 1.68203 A45 2.18598 0.00354 0.00000 0.01810 0.01738 2.20336 A46 1.90617 -0.01146 0.00000 -0.00850 -0.00868 1.89750 A47 2.05314 0.00428 0.00000 0.01665 0.01628 2.06943 A48 1.61590 0.00239 0.00000 0.00142 0.00080 1.61670 A49 1.87282 0.00814 0.00000 0.00733 0.00748 1.88030 A50 2.30784 0.00617 0.00000 0.00066 0.00049 2.30834 A51 2.10157 -0.01411 0.00000 -0.00712 -0.00730 2.09427 A52 1.28543 -0.00188 0.00000 0.03414 0.03427 1.31970 A53 1.64732 0.00004 0.00000 -0.00650 -0.00650 1.64082 A54 1.79109 0.00187 0.00000 -0.03211 -0.03227 1.75882 A55 1.90102 0.00792 0.00000 0.00380 0.00409 1.90511 A56 2.27583 0.00134 0.00000 0.00263 0.00298 2.27881 A57 2.10588 -0.00919 0.00000 -0.00611 -0.00681 2.09907 A58 1.90711 -0.00125 0.00000 -0.00763 -0.00785 1.89926 A59 1.24499 0.00159 0.00000 0.02099 0.02068 1.26567 D1 0.12461 0.00043 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-1.18521 -0.00097 0.00000 -0.03156 -0.03116 -1.21636 D39 -1.41846 -0.00289 0.00000 -0.03542 -0.03528 -1.45373 D40 2.73714 -0.00324 0.00000 -0.04780 -0.04756 2.68959 D41 0.70882 -0.00245 0.00000 -0.04786 -0.04737 0.66145 D42 -1.04866 0.00616 0.00000 0.00113 0.00120 -1.04746 D43 2.98318 0.00312 0.00000 -0.00603 -0.00566 2.97752 D44 0.90045 -0.00365 0.00000 -0.01460 -0.01439 0.88606 D45 1.08174 0.00524 0.00000 0.00956 0.00959 1.09132 D46 -1.16962 0.00220 0.00000 0.00240 0.00273 -1.16688 D47 3.03084 -0.00457 0.00000 -0.00617 -0.00600 3.02484 D48 3.08808 0.00662 0.00000 0.00709 0.00706 3.09513 D49 0.83672 0.00357 0.00000 -0.00007 0.00020 0.83692 D50 -1.24601 -0.00320 0.00000 -0.00864 -0.00853 -1.25454 D51 0.27784 -0.00201 0.00000 0.02741 0.02734 0.30518 D52 -1.83606 -0.00135 0.00000 0.02645 0.02635 -1.80971 D53 2.39107 -0.00182 0.00000 0.02975 0.02963 2.42070 D54 2.38731 -0.00028 0.00000 0.04136 0.04142 2.42873 D55 0.27341 0.00038 0.00000 0.04040 0.04043 0.31384 D56 -1.78265 -0.00008 0.00000 0.04370 0.04371 -1.73894 D57 -1.85511 0.00189 0.00000 0.04153 0.04170 -1.81341 D58 2.31417 0.00255 0.00000 0.04057 0.04071 2.35488 D59 0.25812 0.00208 0.00000 0.04386 0.04399 0.30210 D60 -0.31132 0.00216 0.00000 0.04501 0.04568 -0.26564 D61 1.88048 -0.00302 0.00000 0.03239 0.03283 1.91331 D62 -2.34022 0.00012 0.00000 0.03788 0.03845 -2.30177 D63 -0.66207 -0.00561 0.00000 0.01198 0.01209 -0.64998 D64 2.95625 -0.00033 0.00000 -0.02820 -0.02825 2.92800 D65 0.89664 0.00613 0.00000 -0.00987 -0.00994 0.88670 D66 1.43781 -0.00424 0.00000 0.01993 0.02003 1.45784 D67 -1.22705 0.00105 0.00000 -0.02025 -0.02031 -1.24736 D68 2.99652 0.00751 0.00000 -0.00192 -0.00200 2.99452 D69 -2.76566 -0.00725 0.00000 0.00834 0.00847 -2.75719 D70 0.85266 -0.00197 0.00000 -0.03184 -0.03186 0.82080 D71 -1.20695 0.00450 0.00000 -0.01351 -0.01355 -1.22051 D72 1.02902 -0.00265 0.00000 0.00750 0.00755 1.03657 D73 -2.97346 -0.00071 0.00000 0.01143 0.01122 -2.96225 D74 -0.86251 0.00051 0.00000 0.02390 0.02371 -0.83881 D75 -1.09547 0.00150 0.00000 0.00523 0.00529 -1.09018 D76 1.18523 0.00344 0.00000 0.00916 0.00896 1.19419 D77 -2.98701 0.00466 0.00000 0.02162 0.02145 -2.96555 D78 3.11639 -0.00189 0.00000 0.00446 0.00465 3.12104 D79 -0.88609 0.00006 0.00000 0.00838 0.00832 -0.87778 D80 1.22486 0.00128 0.00000 0.02085 0.02081 1.24567 D81 -0.55193 0.00302 0.00000 -0.02559 -0.02606 -0.57799 D82 -0.55640 0.00190 0.00000 -0.06572 -0.06605 -0.62245 D83 0.02998 -0.00102 0.00000 -0.00410 -0.00409 0.02589 D84 1.94114 -0.00093 0.00000 -0.03265 -0.03294 1.90820 D85 -1.75942 -0.00698 0.00000 0.01968 0.01953 -1.73989 D86 -1.90268 0.00032 0.00000 0.02371 0.02404 -1.87864 D87 0.00848 0.00040 0.00000 -0.00483 -0.00481 0.00367 D88 2.59110 -0.00564 0.00000 0.04749 0.04766 2.63876 D89 1.78564 -0.00072 0.00000 -0.04606 -0.04594 1.73970 D90 -2.58639 -0.00064 0.00000 -0.07460 -0.07479 -2.66118 D91 -0.00377 -0.00668 0.00000 -0.02228 -0.02232 -0.02609 D92 2.06319 -0.00546 0.00000 -0.00782 -0.00747 2.05571 D93 -1.11145 -0.00307 0.00000 0.00359 0.00378 -1.10767 D94 -1.57689 0.00888 0.00000 0.00852 0.00852 -1.56838 D95 -0.02244 0.00591 0.00000 0.01211 0.01222 -0.01022 D96 3.08610 0.00830 0.00000 0.02352 0.02347 3.10958 D97 2.07862 0.00711 0.00000 -0.05984 -0.05993 2.01869 D98 -2.65012 0.00413 0.00000 -0.05626 -0.05622 -2.70634 D99 0.45843 0.00652 0.00000 -0.04485 -0.04497 0.41346 D100 -1.11461 -0.00321 0.00000 0.03856 0.03835 -1.07626 D101 2.62773 0.00769 0.00000 -0.01076 -0.01184 2.61589 D102 -1.82739 0.00713 0.00000 0.04391 0.04372 -1.78366 D103 1.36240 0.00243 0.00000 0.02205 0.02181 1.38421 D104 0.02876 0.00527 0.00000 0.02535 0.02550 0.05426 D105 -3.06464 0.00057 0.00000 0.00349 0.00358 -3.06105 D106 2.65956 0.00000 0.00000 0.07451 0.07455 2.73412 D107 -0.43383 -0.00470 0.00000 0.05265 0.05264 -0.38120 D108 -0.04290 -0.00149 0.00000 -0.01702 -0.01717 -0.06007 D109 3.05731 0.00312 0.00000 0.00194 0.00175 3.05907 D110 1.33657 -0.00483 0.00000 0.03726 0.03742 1.37399 D111 0.04143 -0.00272 0.00000 0.00340 0.00343 0.04485 D112 -3.07091 -0.00502 0.00000 -0.00687 -0.00666 -3.07757 D113 0.25920 -0.00295 0.00000 0.01370 0.01394 0.27314 D114 1.64062 -0.00380 0.00000 0.03232 0.03242 1.67304 D115 -1.53731 -0.00088 0.00000 0.04504 0.04492 -1.49239 Item Value Threshold Converged? Maximum Force 0.038968 0.000450 NO RMS Force 0.006158 0.000300 NO Maximum Displacement 0.112514 0.001800 NO RMS Displacement 0.020238 0.001200 NO Predicted change in Energy= 6.597777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096687 0.216130 -0.029260 2 6 0 -0.679608 0.192974 -1.367983 3 6 0 0.511220 -0.518661 -1.695621 4 6 0 1.622232 -0.739225 -0.696813 5 6 0 1.251974 -0.406303 0.735603 6 6 0 -0.224925 -0.326846 0.948503 7 1 0 -2.092732 0.603734 0.250421 8 1 0 -1.313200 0.622639 -2.154081 9 1 0 -0.537518 -0.298064 2.008560 10 1 0 0.843770 -0.579866 -2.748198 11 1 0 1.718357 0.580089 1.004807 12 1 0 1.681240 -1.196764 1.406376 13 1 0 2.504198 -0.121219 -1.014807 14 1 0 1.933050 -1.808422 -0.738951 15 6 0 -0.582123 -2.125210 0.080604 16 6 0 -0.244893 -2.263113 -1.277245 17 1 0 -0.073791 -2.586566 0.935744 18 1 0 0.586313 -2.863820 -1.685471 19 6 0 -1.492257 -2.106695 -2.102611 20 6 0 -2.066322 -1.839926 0.100215 21 8 0 -2.549465 -1.805189 -1.227526 22 8 0 -2.831534 -1.673006 1.038996 23 8 0 -1.703006 -2.217489 -3.295216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402381 0.000000 3 C 2.429411 1.425427 0.000000 4 C 2.958184 2.572534 1.510170 0.000000 5 C 2.547283 2.918085 2.544050 1.516491 0.000000 6 C 1.418031 2.417242 2.751380 2.507810 1.494279 7 H 1.104791 2.187436 3.439100 4.062234 3.527412 8 H 2.174164 1.097269 2.200286 3.548952 3.998639 9 H 2.174805 3.415019 3.856095 3.489726 2.198731 10 H 3.433891 2.196123 1.105556 2.199904 3.511926 11 H 3.020965 3.395619 3.155430 2.155305 1.123811 12 H 3.431355 3.898979 3.383955 2.153190 1.122066 13 H 3.748531 3.218707 2.143229 1.122905 2.171008 14 H 3.712382 3.350709 2.144832 1.114255 2.145719 15 C 2.399734 2.735304 2.632750 2.717446 2.597610 16 C 2.903389 2.495912 1.946756 2.478970 3.120884 17 H 3.135706 3.660603 3.397433 2.992391 2.559542 18 H 3.880930 3.323754 2.346383 2.562123 3.513416 19 C 3.138595 2.547264 2.588709 3.680528 4.298558 20 C 2.276911 2.865530 3.408003 3.930932 3.670161 21 O 2.762632 2.740209 3.352917 4.338316 4.501299 22 O 2.778435 3.729104 4.470419 4.870423 4.286213 23 O 4.117839 3.251447 3.216756 4.471484 5.315995 6 7 8 9 10 6 C 0.000000 7 H 2.200454 0.000000 8 H 3.422264 2.527777 0.000000 9 H 1.105560 2.514554 4.333239 0.000000 10 H 3.856387 4.360696 2.539983 4.961261 0.000000 11 H 2.145238 3.885107 4.378438 2.620619 4.024356 12 H 2.144730 4.338304 4.995372 2.468435 4.282803 13 H 3.368232 4.822668 4.052629 4.292326 2.443772 14 H 3.114390 4.796277 4.295438 3.991704 2.594794 15 C 2.028534 3.123766 3.616485 2.656589 3.524682 16 C 2.950167 3.737257 3.199638 3.839735 2.486405 17 H 2.264804 3.837161 4.624083 2.569672 4.294204 18 H 3.745952 4.790500 3.997892 4.635942 2.532216 19 C 3.752771 3.639198 2.735686 4.591776 2.864439 20 C 2.529772 2.448415 3.422465 2.890737 4.262609 21 O 3.510567 2.862838 2.877708 4.097757 3.915086 22 O 2.935089 2.520164 4.215574 2.844825 5.389402 23 O 4.875285 4.547827 3.085525 5.759566 3.076866 11 12 13 14 15 11 H 0.000000 12 H 1.822042 0.000000 13 H 2.277767 2.774199 0.000000 14 H 2.965091 2.244985 1.802487 0.000000 15 C 3.669468 2.782533 3.839438 2.664230 0.000000 16 C 4.140762 3.471154 3.494866 2.289092 1.405879 17 H 3.639267 2.287614 4.065540 2.727182 1.096592 18 H 4.514380 3.679328 3.413200 1.955369 2.242723 19 C 5.213722 4.817888 4.593156 3.698820 2.365400 20 C 4.582418 4.020439 5.008681 4.086584 1.511496 21 O 5.374678 5.020605 5.331089 4.509064 2.384125 22 O 5.077314 4.552681 5.924204 5.087308 2.486535 23 O 6.166228 5.882174 5.224479 4.463489 3.558238 16 17 18 19 20 16 C 0.000000 17 H 2.243038 0.000000 18 H 1.103811 2.717236 0.000000 19 C 1.503866 3.387318 2.251154 0.000000 20 C 2.322517 2.285992 3.357603 2.291977 0.000000 21 O 2.350152 3.379237 3.341184 1.405122 1.413340 22 O 3.521919 2.906957 4.530170 3.442594 1.222589 23 O 2.490056 4.548800 2.872282 1.216140 3.435622 21 22 23 21 O 0.000000 22 O 2.287829 0.000000 23 O 2.271965 4.511700 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 -0.581561 0.789583 1.254012 2 6 0 -0.293318 -0.572501 1.422281 3 6 0 -0.797563 -1.496681 0.461308 4 6 0 -2.042081 -1.222418 -0.348981 5 6 0 -2.536162 0.209309 -0.272901 6 6 0 -1.495753 1.154863 0.233406 7 1 0 -0.077819 1.558381 1.867001 8 1 0 0.391184 -0.901088 2.214422 9 1 0 -1.742241 2.224784 0.103882 10 1 0 -0.557081 -2.571874 0.552863 11 1 0 -3.429632 0.242889 0.407933 12 1 0 -2.859469 0.528531 -1.298865 13 1 0 -2.847501 -1.921558 0.002328 14 1 0 -1.833716 -1.464953 -1.416372 15 6 0 -0.085734 0.517022 -1.078066 16 6 0 0.321170 -0.825361 -0.983554 17 1 0 -0.689546 0.967798 -1.874763 18 1 0 0.093229 -1.628729 -1.705387 19 6 0 1.620874 -0.883734 -0.229251 20 6 0 0.964597 1.309756 -0.334428 21 8 0 1.937201 0.422699 0.180062 22 8 0 1.075496 2.514669 -0.159474 23 8 0 2.375526 -1.801520 0.029913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929808 0.9897935 0.7126615 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 479.6136826110 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.005031 -0.000989 -0.008551 Ang= 1.14 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) = -0.186894516002E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9996 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 0.025114251 0.048583758 -0.032234346 2 6 0.003037940 0.020809533 0.028318599 3 6 -0.006323739 -0.025482585 0.014459049 4 6 0.003623175 0.021851652 -0.006342480 5 6 -0.001404585 0.009334332 -0.003457822 6 6 0.006395090 -0.012554257 -0.015370352 7 1 0.003678543 0.001956280 -0.000499641 8 1 0.000138329 -0.001117506 -0.001551481 9 1 -0.002985596 -0.006937959 -0.002560771 10 1 -0.003373083 0.001078254 0.000539427 11 1 -0.000637672 0.000038765 0.002938526 12 1 0.000611870 0.002091479 0.002788325 13 1 0.001052473 0.000637520 0.001136572 14 1 0.009688081 -0.003410177 -0.000793987 15 6 -0.026626977 -0.004067571 0.049927216 16 6 0.018593211 0.016946081 -0.049652618 17 1 -0.004860716 -0.010823020 -0.004002234 18 1 -0.007489524 -0.005016650 0.002646706 19 6 0.008843629 -0.015049595 0.020909349 20 6 0.001771537 -0.037547535 0.002726069 21 8 -0.011013354 -0.002291651 0.003589981 22 8 -0.009312260 -0.001842443 -0.008545572 23 8 -0.008520624 0.002813296 -0.004968515 ------------------------------------------------------------------- Cartesian Forces: Max 0.049927216 RMS 0.015510304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026219102 RMS 0.005142647 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 --- -0.00319 0.00919 0.01026 0.01403 0.01730 Eigenvalues --- 0.01948 0.02293 0.02683 0.02810 0.02925 Eigenvalues --- 0.03075 0.03196 0.03450 0.03718 0.03991 Eigenvalues --- 0.04091 0.04259 0.04771 0.05129 0.05328 Eigenvalues --- 0.05564 0.06047 0.06562 0.06807 0.07068 Eigenvalues --- 0.07437 0.07832 0.08439 0.08988 0.09301 Eigenvalues --- 0.10090 0.10681 0.10725 0.11704 0.12298 Eigenvalues --- 0.13061 0.14625 0.15833 0.16704 0.22813 Eigenvalues --- 0.23352 0.24982 0.25997 0.28823 0.30237 Eigenvalues --- 0.30558 0.31294 0.31428 0.31429 0.31493 Eigenvalues --- 0.31704 0.32402 0.32683 0.32684 0.32944 Eigenvalues --- 0.33541 0.34048 0.34281 0.38894 0.41555 Eigenvalues --- 0.43002 0.84264 0.972131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R4 R19 R17 D34 1 0.50848 0.28921 0.18475 -0.17734 0.16513 D33 D35 R9 D88 D97 1 0.16351 0.16126 -0.15273 -0.14586 0.14546 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02617 -0.02617 0.03480 -0.00319 2 R2 0.03923 0.03923 -0.00062 0.00919 3 R3 -0.00153 -0.00153 0.00212 0.01026 4 R4 0.28921 0.28921 -0.00258 0.01403 5 R5 0.04305 0.04305 -0.00185 0.01730 6 R6 -0.00145 -0.00145 0.00258 0.01948 7 R7 0.01618 0.01618 -0.00140 0.02293 8 R8 0.00383 0.00383 -0.00123 0.02683 9 R9 -0.15273 -0.15273 -0.00350 0.02810 10 R10 -0.00079 -0.00079 -0.00024 0.02925 11 R11 -0.00075 -0.00075 0.00197 0.03075 12 R12 -0.00423 -0.00423 -0.00080 0.03196 13 R13 0.00971 0.00971 -0.00083 0.03450 14 R14 -0.00151 -0.00151 -0.00258 0.03718 15 R15 -0.00092 -0.00092 -0.00222 0.03991 16 R16 0.00383 0.00383 0.00813 0.04091 17 R17 -0.17734 -0.17734 0.00223 0.04259 18 R18 0.50848 0.50848 0.00377 0.04771 19 R19 0.18475 0.18475 -0.00436 0.05129 20 R20 0.05826 0.05826 -0.00407 0.05328 21 R21 0.00943 0.00943 -0.00336 0.05564 22 R22 -0.00185 -0.00185 0.00174 0.06047 23 R23 0.01063 0.01063 -0.00381 0.06562 24 R24 -0.00526 -0.00526 0.00129 0.06807 25 R25 -0.00445 -0.00445 0.01076 0.07068 26 R26 0.00208 0.00208 0.00081 0.07437 27 R27 -0.00147 -0.00147 0.00508 0.07832 28 R28 0.00260 0.00260 -0.00117 0.08439 29 A1 -0.01266 -0.01266 0.00103 0.08988 30 A2 0.02180 0.02180 0.00136 0.09301 31 A3 0.00882 0.00882 0.00055 0.10090 32 A4 -0.00931 -0.00931 -0.00076 0.10681 33 A5 -0.08388 -0.08388 0.00458 0.10725 34 A6 0.06724 0.06724 -0.00048 0.11704 35 A7 -0.01300 -0.01300 0.00463 0.12298 36 A8 0.01735 0.01735 -0.00211 0.13061 37 A9 -0.00550 -0.00550 -0.00122 0.14625 38 A10 -0.02319 -0.02319 -0.00121 0.15833 39 A11 -0.01651 -0.01651 -0.00901 0.16704 40 A12 0.05254 0.05254 0.00156 0.22813 41 A13 -0.00921 -0.00921 0.00166 0.23352 42 A14 0.05343 0.05343 0.00625 0.24982 43 A15 0.01273 0.01273 0.00138 0.25997 44 A16 -0.00656 -0.00656 -0.00105 0.28823 45 A17 -0.00296 -0.00296 0.00560 0.30237 46 A18 0.00603 0.00603 0.00153 0.30558 47 A19 0.00390 0.00390 0.00022 0.31294 48 A20 -0.00178 -0.00178 0.00036 0.31428 49 A21 0.00192 0.00192 0.00021 0.31429 50 A22 -0.00895 -0.00895 0.00037 0.31493 51 A23 0.00019 0.00019 0.00203 0.31704 52 A24 0.00021 0.00021 -0.00862 0.32402 53 A25 0.00362 0.00362 -0.00071 0.32683 54 A26 0.00043 0.00043 -0.00006 0.32684 55 A27 0.00499 0.00499 -0.01437 0.32944 56 A28 -0.02310 -0.02310 -0.00012 0.33541 57 A29 -0.01798 -0.01798 -0.00008 0.34048 58 A30 0.07153 0.07153 0.00956 0.34281 59 A31 -0.00773 -0.00773 0.00715 0.38894 60 A32 0.04800 0.04800 -0.00426 0.41555 61 A33 -0.01194 -0.01194 -0.00133 0.43002 62 A34 -0.05190 -0.05190 -0.00326 0.84264 63 A35 -0.06613 -0.06613 0.00300 0.97213 64 A36 -0.02782 -0.02782 0.000001000.00000 65 A37 0.07270 0.07270 0.000001000.00000 66 A38 0.08755 0.08755 0.000001000.00000 67 A39 -0.03084 -0.03084 0.000001000.00000 68 A40 -0.01174 -0.01174 0.000001000.00000 69 A41 -0.02246 -0.02246 0.000001000.00000 70 A42 0.02888 0.02888 0.000001000.00000 71 A43 0.03912 0.03912 0.000001000.00000 72 A44 0.07084 0.07084 0.000001000.00000 73 A45 -0.03244 -0.03244 0.000001000.00000 74 A46 -0.00686 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D81 0.06216 0.06216 0.000001000.00000 169 D82 0.11444 0.11444 0.000001000.00000 170 D83 -0.00286 -0.00286 0.000001000.00000 171 D84 0.05813 0.05813 0.000001000.00000 172 D85 -0.08964 -0.08964 0.000001000.00000 173 D86 -0.05908 -0.05908 0.000001000.00000 174 D87 0.00191 0.00191 0.000001000.00000 175 D88 -0.14586 -0.14586 0.000001000.00000 176 D89 0.08396 0.08396 0.000001000.00000 177 D90 0.14495 0.14495 0.000001000.00000 178 D91 -0.00282 -0.00282 0.000001000.00000 179 D92 -0.00269 -0.00269 0.000001000.00000 180 D93 -0.00764 -0.00764 0.000001000.00000 181 D94 0.00876 0.00876 0.000001000.00000 182 D95 0.00070 0.00070 0.000001000.00000 183 D96 -0.00424 -0.00424 0.000001000.00000 184 D97 0.14546 0.14546 0.000001000.00000 185 D98 0.13740 0.13740 0.000001000.00000 186 D99 0.13245 0.13245 0.000001000.00000 187 D100 -0.09636 -0.09636 0.000001000.00000 188 D101 0.05903 0.05903 0.000001000.00000 189 D102 -0.05254 -0.05254 0.000001000.00000 190 D103 -0.04730 -0.04730 0.000001000.00000 191 D104 0.00417 0.00417 0.000001000.00000 192 D105 0.00940 0.00940 0.000001000.00000 193 D106 -0.13247 -0.13247 0.000001000.00000 194 D107 -0.12723 -0.12723 0.000001000.00000 195 D108 -0.00417 -0.00417 0.000001000.00000 196 D109 -0.00830 -0.00830 0.000001000.00000 197 D110 -0.06824 -0.06824 0.000001000.00000 198 D111 0.00213 0.00213 0.000001000.00000 199 D112 0.00620 0.00620 0.000001000.00000 200 D113 -0.04233 -0.04233 0.000001000.00000 201 D114 -0.08941 -0.08941 0.000001000.00000 202 D115 -0.09457 -0.09457 0.000001000.00000 RFO step: Lambda0=3.323827787D-02 Lambda=-8.70657904D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.01961507 RMS(Int)= 0.00067663 Iteration 2 RMS(Cart)= 0.00052903 RMS(Int)= 0.00030926 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00030926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65012 -0.02537 0.00000 -0.00125 -0.00112 2.64899 R2 2.67969 -0.00033 0.00000 -0.01848 -0.01858 2.66111 R3 2.08775 -0.00096 0.00000 0.00148 0.00151 2.08927 R4 4.30274 0.02595 0.00000 -0.05787 -0.05760 4.24513 R5 2.69367 0.00120 0.00000 -0.02150 -0.02168 2.67199 R6 2.07354 0.00059 0.00000 0.00128 0.00128 2.07481 R7 2.85381 -0.00590 0.00000 -0.00977 -0.00996 2.84385 R8 2.08920 -0.00159 0.00000 -0.00264 -0.00264 2.08656 R9 3.67884 0.00487 0.00000 0.09629 0.09614 3.77498 R10 2.86575 0.00220 0.00000 0.00042 0.00043 2.86619 R11 2.12198 0.00086 0.00000 0.00073 0.00073 2.12271 R12 2.10564 0.00843 0.00000 0.00725 0.00766 2.11330 R13 2.82378 0.00099 0.00000 -0.00420 -0.00419 2.81959 R14 2.12370 0.00047 0.00000 0.00102 0.00102 2.12472 R15 2.12040 0.00043 0.00000 0.00074 0.00074 2.12114 R16 2.08921 -0.00179 0.00000 -0.00283 -0.00283 2.08637 R17 3.83337 0.00467 0.00000 0.12007 0.11992 3.95329 R18 4.76242 0.01601 0.00000 -0.20560 -0.20558 4.55684 R19 3.69511 0.01046 0.00000 -0.06530 -0.06497 3.63015 R20 2.65673 0.02622 0.00000 -0.01000 -0.00977 2.64696 R21 2.07226 -0.00082 0.00000 -0.00521 -0.00521 2.06705 R22 2.85631 -0.00584 0.00000 -0.00285 -0.00253 2.85378 R23 2.08590 -0.00199 0.00000 -0.00654 -0.00697 2.07893 R24 2.84189 -0.00309 0.00000 0.00094 0.00105 2.84294 R25 2.65530 0.00031 0.00000 0.00172 0.00146 2.65675 R26 2.29817 0.00609 0.00000 0.00055 0.00055 2.29872 R27 2.67082 -0.00660 0.00000 -0.00369 -0.00398 2.66685 R28 2.31036 -0.00572 0.00000 -0.00213 -0.00251 2.30785 A1 2.05903 0.00063 0.00000 0.00396 0.00377 2.06280 A2 2.11249 0.00001 0.00000 -0.01178 -0.01184 2.10065 A3 1.73759 0.00343 0.00000 -0.00127 -0.00159 1.73601 A4 2.11069 -0.00081 0.00000 0.00706 0.00715 2.11784 A5 1.44731 -0.00426 0.00000 0.02969 0.02973 1.47704 A6 1.48918 -0.00260 0.00000 -0.04177 -0.04175 1.44743 A7 2.06704 0.00429 0.00000 0.00550 0.00530 2.07233 A8 2.10099 -0.00069 0.00000 -0.00702 -0.00695 2.09403 A9 2.10972 -0.00389 0.00000 -0.00027 -0.00027 2.10945 A10 2.13590 -0.00157 0.00000 0.00893 0.00865 2.14454 A11 2.09182 -0.00077 0.00000 0.00081 0.00068 2.09250 A12 1.64435 0.00362 0.00000 -0.00928 -0.00934 1.63502 A13 1.98266 -0.00032 0.00000 0.00438 0.00411 1.98677 A14 1.58352 0.00684 0.00000 -0.01385 -0.01392 1.56960 A15 1.84609 -0.00410 0.00000 -0.01111 -0.01093 1.83516 A16 1.99658 -0.00371 0.00000 -0.00393 -0.00437 1.99221 A17 1.88615 0.00240 0.00000 0.00858 0.00893 1.89508 A18 1.89690 -0.00230 0.00000 -0.00475 -0.00513 1.89177 A19 1.91605 0.00082 0.00000 0.00518 0.00510 1.92115 A20 1.89071 0.00344 0.00000 -0.00302 -0.00237 1.88834 A21 1.87371 -0.00055 0.00000 -0.00213 -0.00230 1.87141 A22 1.96879 -0.00128 0.00000 0.00310 0.00297 1.97176 A23 1.89403 0.00221 0.00000 0.00675 0.00677 1.90080 A24 1.89294 0.00170 0.00000 0.00200 0.00206 1.89499 A25 1.90644 -0.00095 0.00000 -0.00583 -0.00576 1.90067 A26 1.90753 -0.00019 0.00000 0.00076 0.00074 1.90827 A27 1.89269 -0.00150 0.00000 -0.00715 -0.00719 1.88550 A28 2.12909 -0.00328 0.00000 0.00296 0.00269 2.13178 A29 2.06843 -0.00014 0.00000 0.00862 0.00826 2.07670 A30 1.50695 0.00507 0.00000 -0.01961 -0.01972 1.48724 A31 2.00144 0.00172 0.00000 0.00636 0.00606 2.00749 A32 1.63678 0.00708 0.00000 -0.00546 -0.00550 1.63129 A33 1.96441 -0.00922 0.00000 -0.01630 -0.01614 1.94827 A34 1.59736 0.00341 0.00000 0.03767 0.03755 1.63491 A35 1.92208 -0.00098 0.00000 0.03358 0.03326 1.95534 A36 2.04649 -0.01041 0.00000 -0.00730 -0.00723 2.03926 A37 1.52850 0.00441 0.00000 -0.02753 -0.02717 1.50133 A38 1.57082 0.00479 0.00000 -0.03489 -0.03484 1.53599 A39 2.21519 0.00221 0.00000 0.01764 0.01677 2.23196 A40 1.84064 -0.00250 0.00000 0.00526 0.00494 1.84559 A41 2.12289 0.00087 0.00000 0.01117 0.00948 2.13238 A42 1.78527 -0.00180 0.00000 -0.01010 -0.01001 1.77526 A43 1.68676 -0.00029 0.00000 -0.02512 -0.02489 1.66187 A44 1.68203 0.00831 0.00000 -0.01769 -0.01768 1.66435 A45 2.20336 0.00219 0.00000 0.01628 0.01542 2.21877 A46 1.89750 -0.00865 0.00000 -0.00593 -0.00613 1.89136 A47 2.06943 0.00376 0.00000 0.01640 0.01586 2.08529 A48 1.61670 0.00250 0.00000 0.00112 0.00056 1.61726 A49 1.88030 0.00601 0.00000 0.00474 0.00496 1.88526 A50 2.30834 0.00630 0.00000 0.00106 0.00092 2.30925 A51 2.09427 -0.01223 0.00000 -0.00551 -0.00566 2.08861 A52 1.31970 -0.00122 0.00000 0.03416 0.03432 1.35402 A53 1.64082 0.00074 0.00000 -0.00468 -0.00463 1.63619 A54 1.75882 0.00040 0.00000 -0.03402 -0.03419 1.72463 A55 1.90511 0.00579 0.00000 0.00132 0.00159 1.90670 A56 2.27881 0.00188 0.00000 0.00406 0.00440 2.28321 A57 2.09907 -0.00763 0.00000 -0.00518 -0.00585 2.09322 A58 1.89926 -0.00078 0.00000 -0.00624 -0.00644 1.89282 A59 1.26567 0.00211 0.00000 0.02171 0.02142 1.28709 D1 0.13474 0.00091 0.00000 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-0.00053 0.00000 -0.02867 -0.02825 -1.24461 D39 -1.45373 -0.00218 0.00000 -0.03665 -0.03648 -1.49022 D40 2.68959 -0.00252 0.00000 -0.04708 -0.04679 2.64279 D41 0.66145 -0.00194 0.00000 -0.04665 -0.04613 0.61532 D42 -1.04746 0.00437 0.00000 0.00034 0.00039 -1.04707 D43 2.97752 0.00272 0.00000 -0.00435 -0.00399 2.97353 D44 0.88606 -0.00273 0.00000 -0.01276 -0.01256 0.87350 D45 1.09132 0.00368 0.00000 0.00741 0.00740 1.09872 D46 -1.16688 0.00202 0.00000 0.00272 0.00302 -1.16386 D47 3.02484 -0.00342 0.00000 -0.00569 -0.00555 3.01928 D48 3.09513 0.00491 0.00000 0.00601 0.00596 3.10109 D49 0.83692 0.00326 0.00000 0.00131 0.00158 0.83851 D50 -1.25454 -0.00219 0.00000 -0.00709 -0.00699 -1.26153 D51 0.30518 -0.00135 0.00000 0.02837 0.02833 0.33351 D52 -1.80971 -0.00086 0.00000 0.02904 0.02896 -1.78075 D53 2.42070 -0.00124 0.00000 0.03273 0.03263 2.45333 D54 2.42873 -0.00021 0.00000 0.04070 0.04077 2.46950 D55 0.31384 0.00028 0.00000 0.04137 0.04140 0.35523 D56 -1.73894 -0.00010 0.00000 0.04506 0.04507 -1.69387 D57 -1.81341 0.00155 0.00000 0.03930 0.03948 -1.77394 D58 2.35488 0.00204 0.00000 0.03997 0.04011 2.39498 D59 0.30210 0.00166 0.00000 0.04365 0.04378 0.34588 D60 -0.26564 0.00083 0.00000 0.04471 0.04543 -0.22021 D61 1.91331 -0.00301 0.00000 0.03488 0.03532 1.94863 D62 -2.30177 -0.00050 0.00000 0.03822 0.03882 -2.26294 D63 -0.64998 -0.00503 0.00000 0.01692 0.01706 -0.63292 D64 2.92800 -0.00091 0.00000 -0.02916 -0.02918 2.89882 D65 0.88670 0.00521 0.00000 -0.00949 -0.00955 0.87714 D66 1.45784 -0.00373 0.00000 0.02345 0.02358 1.48142 D67 -1.24736 0.00040 0.00000 -0.02263 -0.02267 -1.27003 D68 2.99452 0.00651 0.00000 -0.00296 -0.00304 2.99148 D69 -2.75719 -0.00621 0.00000 0.01181 0.01197 -2.74522 D70 0.82080 -0.00209 0.00000 -0.03427 -0.03428 0.78652 D71 -1.22051 0.00403 0.00000 -0.01460 -0.01465 -1.23516 D72 1.03657 -0.00203 0.00000 0.00641 0.00645 1.04302 D73 -2.96225 -0.00061 0.00000 0.00682 0.00657 -2.95568 D74 -0.83881 -0.00009 0.00000 0.02046 0.02028 -0.81853 D75 -1.09018 0.00131 0.00000 0.00401 0.00405 -1.08613 D76 1.19419 0.00273 0.00000 0.00442 0.00417 1.19836 D77 -2.96555 0.00325 0.00000 0.01805 0.01788 -2.94767 D78 3.12104 -0.00144 0.00000 0.00458 0.00476 3.12580 D79 -0.87778 -0.00002 0.00000 0.00499 0.00488 -0.87289 D80 1.24567 0.00050 0.00000 0.01862 0.01859 1.26426 D81 -0.57799 0.00310 0.00000 -0.02737 -0.02790 -0.60588 D82 -0.62245 0.00140 0.00000 -0.06946 -0.06976 -0.69221 D83 0.02589 -0.00079 0.00000 -0.00290 -0.00287 0.02302 D84 1.90820 -0.00167 0.00000 -0.03708 -0.03739 1.87081 D85 -1.73989 -0.00668 0.00000 0.02210 0.02193 -1.71796 D86 -1.87864 0.00100 0.00000 0.03095 0.03129 -1.84735 D87 0.00367 0.00012 0.00000 -0.00323 -0.00322 0.00045 D88 2.63876 -0.00490 0.00000 0.05596 0.05610 2.69486 D89 1.73970 -0.00022 0.00000 -0.04368 -0.04356 1.69613 D90 -2.66118 -0.00109 0.00000 -0.07786 -0.07808 -2.73926 D91 -0.02609 -0.00611 0.00000 -0.01868 -0.01876 -0.04485 D92 2.05571 -0.00408 0.00000 -0.00534 -0.00501 2.05070 D93 -1.10767 -0.00202 0.00000 0.00554 0.00570 -1.10197 D94 -1.56838 0.00682 0.00000 0.00597 0.00599 -1.56239 D95 -0.01022 0.00569 0.00000 0.01250 0.01260 0.00238 D96 3.10958 0.00776 0.00000 0.02337 0.02332 3.13290 D97 2.01869 0.00516 0.00000 -0.06607 -0.06612 1.95257 D98 -2.70634 0.00403 0.00000 -0.05955 -0.05950 -2.76584 D99 0.41346 0.00610 0.00000 -0.04867 -0.04879 0.36467 D100 -1.07626 -0.00290 0.00000 0.04168 0.04133 -1.03493 D101 2.61589 0.00570 0.00000 -0.01710 -0.01831 2.59758 D102 -1.78366 0.00527 0.00000 0.03804 0.03786 -1.74580 D103 1.38421 0.00158 0.00000 0.02469 0.02447 1.40867 D104 0.05426 0.00469 0.00000 0.01917 0.01932 0.07358 D105 -3.06105 0.00101 0.00000 0.00583 0.00592 -3.05513 D106 2.73412 -0.00002 0.00000 0.07375 0.07384 2.80796 D107 -0.38120 -0.00371 0.00000 0.06041 0.06045 -0.32075 D108 -0.06007 -0.00123 0.00000 -0.01080 -0.01092 -0.07099 D109 3.05907 0.00220 0.00000 0.00069 0.00057 3.05964 D110 1.37399 -0.00396 0.00000 0.03377 0.03399 1.40798 D111 0.04485 -0.00284 0.00000 -0.00079 -0.00075 0.04410 D112 -3.07757 -0.00478 0.00000 -0.01048 -0.01025 -3.08782 D113 0.27314 -0.00316 0.00000 0.01363 0.01383 0.28697 D114 1.67304 -0.00435 0.00000 0.03037 0.03044 1.70348 D115 -1.49239 -0.00193 0.00000 0.04235 0.04221 -1.45018 Item Value Threshold Converged? Maximum Force 0.026219 0.000450 NO RMS Force 0.005143 0.000300 NO Maximum Displacement 0.108104 0.001800 NO RMS Displacement 0.019775 0.001200 NO Predicted change in Energy= 5.907443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096420 0.201318 -0.019706 2 6 0 -0.678380 0.185476 -1.357614 3 6 0 0.516092 -0.494938 -1.688586 4 6 0 1.618738 -0.740348 -0.694265 5 6 0 1.254216 -0.389448 0.735572 6 6 0 -0.218938 -0.306800 0.957464 7 1 0 -2.113094 0.546528 0.243994 8 1 0 -1.332899 0.588303 -2.141717 9 1 0 -0.531673 -0.293510 2.016223 10 1 0 0.844239 -0.550248 -2.741406 11 1 0 1.718076 0.600754 0.997302 12 1 0 1.689584 -1.167999 1.416915 13 1 0 2.525347 -0.159648 -1.014618 14 1 0 1.890538 -1.824559 -0.729282 15 6 0 -0.585158 -2.164803 0.068565 16 6 0 -0.246324 -2.296516 -1.284148 17 1 0 -0.072794 -2.594445 0.934222 18 1 0 0.599696 -2.859949 -1.704939 19 6 0 -1.492772 -2.109232 -2.105474 20 6 0 -2.056750 -1.826459 0.091324 21 8 0 -2.541919 -1.771345 -1.232744 22 8 0 -2.814834 -1.623517 1.027062 23 8 0 -1.710277 -2.209432 -3.298099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401786 0.000000 3 C 2.422834 1.413956 0.000000 4 C 2.951922 2.563968 1.504900 0.000000 5 C 2.538688 2.906354 2.536236 1.516720 0.000000 6 C 1.408197 2.411018 2.752680 2.508630 1.492062 7 H 1.105592 2.180346 3.425220 4.057455 3.529373 8 H 2.169933 1.097944 2.190322 3.545784 3.990984 9 H 2.169977 3.410825 3.855384 3.488649 2.199698 10 H 3.426172 2.185072 1.104161 2.196992 3.504756 11 H 3.019146 3.385423 3.139953 2.160978 1.124353 12 H 3.420632 3.890650 3.387363 2.155223 1.122459 13 H 3.773240 3.240467 2.145637 1.123289 2.175257 14 H 3.678259 3.321804 2.139452 1.118310 2.147148 15 C 2.422335 2.750725 2.662476 2.732790 2.641984 16 C 2.925859 2.520388 1.997631 2.499615 3.157182 17 H 3.126353 3.653384 3.410841 2.991810 2.581168 18 H 3.884349 3.320953 2.366544 2.559807 3.533816 19 C 3.137859 2.547197 2.610608 3.680604 4.309888 20 C 2.246428 2.836760 3.400079 3.912288 3.666408 21 O 2.729895 2.705092 3.344913 4.320183 4.493835 22 O 2.716375 3.677441 4.443366 4.837304 4.262049 23 O 4.115385 3.250520 3.238324 4.474427 5.326449 6 7 8 9 10 6 C 0.000000 7 H 2.196596 0.000000 8 H 3.412776 2.510391 0.000000 9 H 1.104060 2.519395 4.325277 0.000000 10 H 3.856327 4.342965 2.529002 4.959242 0.000000 11 H 2.139454 3.904904 4.377447 2.626648 4.008284 12 H 2.143645 4.333094 4.988372 2.461277 4.288107 13 H 3.382582 4.857769 4.088502 4.306888 2.441412 14 H 3.098160 4.753776 4.267015 3.968503 2.601395 15 C 2.091993 3.117159 3.608885 2.701475 3.542020 16 C 2.997424 3.728666 3.199726 3.871163 2.522376 17 H 2.292427 3.808537 4.602081 2.583718 4.304642 18 H 3.778508 4.770917 3.976951 4.659790 2.543381 19 C 3.775315 3.599703 2.702511 4.605316 2.880357 20 C 2.537147 2.378561 3.367715 2.895000 4.250742 21 O 3.512570 2.781579 2.802838 4.096446 3.902974 22 O 2.911574 2.411375 4.138772 2.821379 5.361163 23 O 4.894274 4.505996 3.050730 5.770778 3.096506 11 12 13 14 15 11 H 0.000000 12 H 1.818069 0.000000 13 H 2.297329 2.761815 0.000000 14 H 2.982111 2.253357 1.804530 0.000000 15 C 3.716954 2.825971 3.856057 2.623241 0.000000 16 C 4.178284 3.509563 3.510130 2.257608 1.400711 17 H 3.663399 2.318128 4.059132 2.686009 1.093834 18 H 4.530932 3.714366 3.387668 1.920991 2.243306 19 C 5.223101 4.839476 4.597404 3.663567 2.356543 20 C 4.578370 4.028123 4.999698 4.031684 1.510158 21 O 5.361672 5.028950 5.321873 4.461276 2.382673 22 O 5.049311 4.544146 5.901601 5.026498 2.486596 23 O 6.172619 5.905505 5.230335 4.439911 3.549973 16 17 18 19 20 16 C 0.000000 17 H 2.245004 0.000000 18 H 1.100123 2.736404 0.000000 19 C 1.504421 3.389915 2.258855 0.000000 20 C 2.321749 2.288310 3.369178 2.285596 0.000000 21 O 2.355463 3.386712 3.358240 1.405893 1.411234 22 O 3.520208 2.910344 4.544404 3.434610 1.221263 23 O 2.491333 4.554353 2.880505 1.216431 3.428541 21 22 23 21 O 0.000000 22 O 2.281021 0.000000 23 O 2.269194 4.502262 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 -0.588406 0.802166 1.225727 2 6 0 -0.278725 -0.551810 1.415075 3 6 0 -0.782038 -1.499493 0.494291 4 6 0 -2.014603 -1.258131 -0.334716 5 6 0 -2.545465 0.160613 -0.258614 6 6 0 -1.529979 1.136758 0.233504 7 1 0 -0.056617 1.582680 1.800472 8 1 0 0.439967 -0.846940 2.190872 9 1 0 -1.789513 2.198634 0.078548 10 1 0 -0.520323 -2.566518 0.604445 11 1 0 -3.433820 0.180762 0.430291 12 1 0 -2.891668 0.468169 -1.281095 13 1 0 -2.809163 -1.984775 -0.014651 14 1 0 -1.771052 -1.482993 -1.402768 15 6 0 -0.070386 0.494234 -1.120448 16 6 0 0.355310 -0.835452 -1.007713 17 1 0 -0.705319 0.932761 -1.895708 18 1 0 0.119738 -1.667954 -1.687211 19 6 0 1.642528 -0.856730 -0.229317 20 6 0 0.933996 1.313182 -0.345131 21 8 0 1.915656 0.455374 0.195323 22 8 0 1.004247 2.517187 -0.152985 23 8 0 2.415644 -1.753294 0.050270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2979422 0.9887322 0.7148343 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 479.8856394348 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.004567 0.000267 -0.009577 Ang= 1.22 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) = -0.129365565170E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9997 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 0.025022890 0.046128401 -0.016601109 2 6 0.009632257 0.016650556 0.013904146 3 6 -0.003794593 -0.007740628 0.008924240 4 6 0.003529657 0.016588188 -0.004061799 5 6 -0.001620512 0.006326879 -0.002709794 6 6 0.005654367 0.002245676 -0.010534604 7 1 0.003845048 0.004412218 0.000246606 8 1 0.000149076 -0.000487956 -0.001717280 9 1 -0.002863979 -0.006465902 -0.001709989 10 1 -0.003046172 -0.000038376 -0.000189564 11 1 -0.000720936 0.000196418 0.002172387 12 1 0.000648962 0.001770623 0.002222748 13 1 0.000109020 0.000853876 0.001209922 14 1 0.010738421 -0.001053151 0.000183316 15 6 -0.025018897 -0.013455103 0.029683600 16 6 0.004437014 0.004347126 -0.032745150 17 1 -0.003823434 -0.008041444 -0.002860323 18 1 -0.006494178 -0.004611562 0.001100914 19 6 0.010612006 -0.012528203 0.017422123 20 6 0.003223770 -0.039792632 0.002803563 21 8 -0.009415512 -0.004119559 0.001704922 22 8 -0.012798077 -0.003535640 -0.003572743 23 8 -0.008006200 0.002350193 -0.004876131 ------------------------------------------------------------------- Cartesian Forces: Max 0.046128401 RMS 0.012037406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029507882 RMS 0.004595105 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 --- -0.00294 0.00916 0.01010 0.01377 0.01718 Eigenvalues --- 0.01890 0.02250 0.02603 0.02762 0.02879 Eigenvalues --- 0.03051 0.03171 0.03458 0.03703 0.03987 Eigenvalues --- 0.04047 0.04296 0.04742 0.05121 0.05282 Eigenvalues --- 0.05520 0.06051 0.06536 0.06856 0.07061 Eigenvalues --- 0.07615 0.07988 0.08483 0.09059 0.09375 Eigenvalues --- 0.10128 0.10609 0.10896 0.11845 0.12337 Eigenvalues --- 0.13051 0.14632 0.15777 0.16620 0.22892 Eigenvalues --- 0.23356 0.24987 0.25928 0.28685 0.30219 Eigenvalues --- 0.30538 0.31294 0.31325 0.31428 0.31429 Eigenvalues --- 0.31534 0.32453 0.32684 0.32684 0.33083 Eigenvalues --- 0.33541 0.34048 0.34385 0.38915 0.41548 Eigenvalues --- 0.42991 0.83930 0.972131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R4 R19 D33 R17 1 0.50787 0.30201 0.18599 0.16648 -0.16622 D34 D35 D88 D27 R9 1 0.16600 0.16174 -0.15051 -0.14776 -0.14660 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02847 -0.02847 0.03113 -0.00294 2 R2 0.04054 0.04054 -0.00087 0.00916 3 R3 -0.00082 -0.00082 0.00347 0.01010 4 R4 0.30201 0.30201 -0.00301 0.01377 5 R5 0.04440 0.04440 0.00242 0.01718 6 R6 -0.00134 -0.00134 -0.00315 0.01890 7 R7 0.01603 0.01603 -0.00271 0.02250 8 R8 0.00347 0.00347 -0.00043 0.02603 9 R9 -0.14660 -0.14660 -0.00431 0.02762 10 R10 -0.00124 -0.00124 0.00013 0.02879 11 R11 -0.00056 -0.00056 0.00130 0.03051 12 R12 -0.00442 -0.00442 -0.00143 0.03171 13 R13 0.00874 0.00874 -0.00269 0.03458 14 R14 -0.00140 -0.00140 -0.00323 0.03703 15 R15 -0.00083 -0.00083 0.00085 0.03987 16 R16 0.00343 0.00343 0.00847 0.04047 17 R17 -0.16622 -0.16622 -0.00213 0.04296 18 R18 0.50787 0.50787 0.00401 0.04742 19 R19 0.18599 0.18599 -0.00597 0.05121 20 R20 0.05997 0.05997 -0.00465 0.05282 21 R21 0.00916 0.00916 -0.00506 0.05520 22 R22 -0.00376 -0.00376 0.00591 0.06051 23 R23 0.01123 0.01123 -0.00723 0.06536 24 R24 -0.00644 -0.00644 0.00732 0.06856 25 R25 -0.00398 -0.00398 0.00875 0.07061 26 R26 0.00243 0.00243 0.00215 0.07615 27 R27 -0.00136 -0.00136 -0.00441 0.07988 28 R28 0.00309 0.00309 -0.00062 0.08483 29 A1 -0.01331 -0.01331 0.00079 0.09059 30 A2 0.02142 0.02142 0.00207 0.09375 31 A3 0.01132 0.01132 -0.00095 0.10128 32 A4 -0.00873 -0.00873 -0.00030 0.10609 33 A5 -0.08470 -0.08470 0.00333 0.10896 34 A6 0.06211 0.06211 0.00150 0.11845 35 A7 -0.01307 -0.01307 0.00287 0.12337 36 A8 0.01671 0.01671 -0.00111 0.13051 37 A9 -0.00617 -0.00617 -0.00049 0.14632 38 A10 -0.01941 -0.01941 -0.00125 0.15777 39 A11 -0.01595 -0.01595 -0.00648 0.16620 40 A12 0.05570 0.05570 0.00021 0.22892 41 A13 -0.01003 -0.01003 0.00081 0.23356 42 A14 0.05509 0.05509 -0.00567 0.24987 43 A15 0.01078 0.01078 0.00086 0.25928 44 A16 -0.00638 -0.00638 0.00055 0.28685 45 A17 -0.00291 -0.00291 0.00283 0.30219 46 A18 0.00614 0.00614 0.00144 0.30538 47 A19 0.00548 0.00548 0.00017 0.31294 48 A20 -0.00391 -0.00391 0.00125 0.31325 49 A21 0.00212 0.00212 0.00006 0.31428 50 A22 -0.00936 -0.00936 0.00020 0.31429 51 A23 0.00011 0.00011 0.00244 0.31534 52 A24 -0.00007 -0.00007 -0.00661 0.32453 53 A25 0.00412 0.00412 -0.00043 0.32684 54 A26 0.00048 0.00048 0.00001 0.32684 55 A27 0.00533 0.00533 -0.00975 0.33083 56 A28 -0.02066 -0.02066 -0.00031 0.33541 57 A29 -0.01699 -0.01699 0.00029 0.34048 58 A30 0.07316 0.07316 0.00659 0.34385 59 A31 -0.00639 -0.00639 0.00181 0.38915 60 A32 0.05180 0.05180 -0.00151 0.41548 61 A33 -0.01683 -0.01683 0.00038 0.42991 62 A34 -0.04549 -0.04549 -0.00027 0.83930 63 A35 -0.06477 -0.06477 0.00296 0.97213 64 A36 -0.03199 -0.03199 0.000001000.00000 65 A37 0.07201 0.07201 0.000001000.00000 66 A38 0.08841 0.08841 0.000001000.00000 67 A39 -0.02443 -0.02443 0.000001000.00000 68 A40 -0.01217 -0.01217 0.000001000.00000 69 A41 -0.01700 -0.01700 0.000001000.00000 70 A42 0.02983 0.02983 0.000001000.00000 71 A43 0.03606 0.03606 0.000001000.00000 72 A44 0.07466 0.07466 0.000001000.00000 73 A45 -0.02753 -0.02753 0.000001000.00000 74 A46 -0.00702 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D81 0.06361 0.06361 0.000001000.00000 169 D82 0.10938 0.10938 0.000001000.00000 170 D83 -0.00321 -0.00321 0.000001000.00000 171 D84 0.05798 0.05798 0.000001000.00000 172 D85 -0.09361 -0.09361 0.000001000.00000 173 D86 -0.06011 -0.06011 0.000001000.00000 174 D87 0.00109 0.00109 0.000001000.00000 175 D88 -0.15051 -0.15051 0.000001000.00000 176 D89 0.08294 0.08294 0.000001000.00000 177 D90 0.14413 0.14413 0.000001000.00000 178 D91 -0.00746 -0.00746 0.000001000.00000 179 D92 -0.00639 -0.00639 0.000001000.00000 180 D93 -0.00994 -0.00994 0.000001000.00000 181 D94 0.01107 0.01107 0.000001000.00000 182 D95 0.00185 0.00185 0.000001000.00000 183 D96 -0.00170 -0.00170 0.000001000.00000 184 D97 0.14617 0.14617 0.000001000.00000 185 D98 0.13695 0.13695 0.000001000.00000 186 D99 0.13340 0.13340 0.000001000.00000 187 D100 -0.09464 -0.09464 0.000001000.00000 188 D101 0.06764 0.06764 0.000001000.00000 189 D102 -0.04704 -0.04704 0.000001000.00000 190 D103 -0.04303 -0.04303 0.000001000.00000 191 D104 0.01093 0.01093 0.000001000.00000 192 D105 0.01494 0.01494 0.000001000.00000 193 D106 -0.12799 -0.12799 0.000001000.00000 194 D107 -0.12398 -0.12398 0.000001000.00000 195 D108 -0.01023 -0.01023 0.000001000.00000 196 D109 -0.01345 -0.01345 0.000001000.00000 197 D110 -0.06535 -0.06535 0.000001000.00000 198 D111 0.00508 0.00508 0.000001000.00000 199 D112 0.00804 0.00804 0.000001000.00000 200 D113 -0.04475 -0.04475 0.000001000.00000 201 D114 -0.09101 -0.09101 0.000001000.00000 202 D115 -0.09475 -0.09475 0.000001000.00000 RFO step: Lambda0=2.969025817D-02 Lambda=-1.01872072D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.01936106 RMS(Int)= 0.00055192 Iteration 2 RMS(Cart)= 0.00045892 RMS(Int)= 0.00031676 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00031676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64899 -0.01179 0.00000 0.00882 0.00894 2.65793 R2 2.66111 -0.00425 0.00000 -0.02302 -0.02309 2.63802 R3 2.08927 0.00088 0.00000 0.00229 0.00231 2.09158 R4 4.24513 0.02951 0.00000 -0.04011 -0.03978 4.20536 R5 2.67199 -0.00351 0.00000 -0.02605 -0.02623 2.64576 R6 2.07481 0.00096 0.00000 0.00145 0.00145 2.07626 R7 2.84385 -0.00405 0.00000 -0.00853 -0.00869 2.83516 R8 2.08656 -0.00072 0.00000 -0.00201 -0.00201 2.08455 R9 3.77498 0.01508 0.00000 0.12255 0.12236 3.89733 R10 2.86619 0.00183 0.00000 0.00069 0.00071 2.86689 R11 2.12271 0.00018 0.00000 0.00021 0.00021 2.12292 R12 2.11330 0.00768 0.00000 0.00637 0.00682 2.12012 R13 2.81959 0.00053 0.00000 -0.00405 -0.00401 2.81558 R14 2.12472 0.00038 0.00000 0.00096 0.00096 2.12568 R15 2.12114 0.00037 0.00000 0.00068 0.00068 2.12182 R16 2.08637 -0.00091 0.00000 -0.00211 -0.00211 2.08426 R17 3.95329 0.01334 0.00000 0.14223 0.14197 4.09527 R18 4.55684 0.01839 0.00000 -0.18173 -0.18170 4.37514 R19 3.63015 0.01218 0.00000 -0.05496 -0.05462 3.57553 R20 2.64696 0.01781 0.00000 -0.01832 -0.01807 2.62889 R21 2.06705 -0.00090 0.00000 -0.00515 -0.00515 2.06190 R22 2.85378 -0.00678 0.00000 -0.00290 -0.00263 2.85116 R23 2.07893 -0.00079 0.00000 -0.00607 -0.00651 2.07243 R24 2.84294 -0.00437 0.00000 -0.00003 0.00010 2.84304 R25 2.65675 -0.00011 0.00000 0.00155 0.00130 2.65805 R26 2.29872 0.00602 0.00000 0.00037 0.00037 2.29909 R27 2.66685 -0.00443 0.00000 -0.00196 -0.00226 2.66458 R28 2.30785 -0.00027 0.00000 -0.00096 -0.00130 2.30656 A1 2.06280 0.00047 0.00000 0.00483 0.00462 2.06742 A2 2.10065 0.00059 0.00000 -0.01107 -0.01111 2.08955 A3 1.73601 0.00251 0.00000 -0.00283 -0.00313 1.73288 A4 2.11784 -0.00125 0.00000 0.00545 0.00564 2.12348 A5 1.47704 -0.00307 0.00000 0.03183 0.03188 1.50891 A6 1.44743 -0.00239 0.00000 -0.03917 -0.03916 1.40828 A7 2.07233 0.00243 0.00000 0.00547 0.00525 2.07758 A8 2.09403 0.00016 0.00000 -0.00722 -0.00711 2.08693 A9 2.10945 -0.00293 0.00000 0.00011 0.00015 2.10960 A10 2.14454 -0.00082 0.00000 0.00740 0.00694 2.15148 A11 2.09250 -0.00084 0.00000 0.00209 0.00191 2.09440 A12 1.63502 0.00315 0.00000 -0.01146 -0.01154 1.62348 A13 1.98677 -0.00008 0.00000 0.00541 0.00512 1.99189 A14 1.56960 0.00463 0.00000 -0.01774 -0.01779 1.55181 A15 1.83516 -0.00320 0.00000 -0.01097 -0.01076 1.82440 A16 1.99221 -0.00255 0.00000 -0.00292 -0.00344 1.98878 A17 1.89508 0.00110 0.00000 0.00643 0.00678 1.90187 A18 1.89177 -0.00120 0.00000 -0.00222 -0.00248 1.88929 A19 1.92115 0.00087 0.00000 0.00310 0.00306 1.92421 A20 1.88834 0.00205 0.00000 -0.00210 -0.00146 1.88688 A21 1.87141 -0.00018 0.00000 -0.00247 -0.00268 1.86874 A22 1.97176 -0.00083 0.00000 0.00422 0.00408 1.97583 A23 1.90080 0.00174 0.00000 0.00474 0.00476 1.90556 A24 1.89499 0.00124 0.00000 0.00233 0.00239 1.89738 A25 1.90067 -0.00083 0.00000 -0.00706 -0.00697 1.89370 A26 1.90827 -0.00021 0.00000 0.00187 0.00183 1.91010 A27 1.88550 -0.00113 0.00000 -0.00656 -0.00659 1.87891 A28 2.13178 -0.00235 0.00000 0.00258 0.00215 2.13393 A29 2.07670 -0.00009 0.00000 0.00925 0.00892 2.08562 A30 1.48724 0.00426 0.00000 -0.02197 -0.02208 1.46515 A31 2.00749 0.00142 0.00000 0.00577 0.00540 2.01289 A32 1.63129 0.00585 0.00000 -0.00917 -0.00921 1.62208 A33 1.94827 -0.00829 0.00000 -0.01396 -0.01377 1.93450 A34 1.63491 0.00399 0.00000 0.03494 0.03480 1.66971 A35 1.95534 0.00021 0.00000 0.03433 0.03406 1.98940 A36 2.03926 -0.00892 0.00000 -0.00483 -0.00471 2.03454 A37 1.50133 0.00348 0.00000 -0.03124 -0.03093 1.47039 A38 1.53599 0.00362 0.00000 -0.03500 -0.03498 1.50101 A39 2.23196 0.00163 0.00000 0.01520 0.01426 2.24622 A40 1.84559 -0.00135 0.00000 0.00638 0.00617 1.85176 A41 2.13238 0.00040 0.00000 0.00798 0.00607 2.13844 A42 1.77526 -0.00095 0.00000 -0.01148 -0.01141 1.76385 A43 1.66187 -0.00129 0.00000 -0.02771 -0.02748 1.63438 A44 1.66435 0.00695 0.00000 -0.02001 -0.01993 1.64442 A45 2.21877 0.00118 0.00000 0.01473 0.01371 2.23248 A46 1.89136 -0.00605 0.00000 -0.00300 -0.00325 1.88811 A47 2.08529 0.00316 0.00000 0.01493 0.01414 2.09943 A48 1.61726 0.00270 0.00000 0.00102 0.00061 1.61787 A49 1.88526 0.00420 0.00000 0.00228 0.00256 1.88782 A50 2.30925 0.00651 0.00000 0.00112 0.00097 2.31022 A51 2.08861 -0.01068 0.00000 -0.00331 -0.00347 2.08514 A52 1.35402 -0.00080 0.00000 0.03364 0.03385 1.38787 A53 1.63619 0.00187 0.00000 -0.00253 -0.00244 1.63375 A54 1.72463 -0.00089 0.00000 -0.03385 -0.03403 1.69061 A55 1.90670 0.00387 0.00000 -0.00109 -0.00084 1.90585 A56 2.28321 0.00268 0.00000 0.00511 0.00540 2.28861 A57 2.09322 -0.00653 0.00000 -0.00395 -0.00450 2.08872 A58 1.89282 -0.00089 0.00000 -0.00537 -0.00555 1.88726 A59 1.28709 0.00261 0.00000 0.02086 0.02062 1.30771 D1 0.14512 0.00150 0.00000 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-0.00013 0.00000 -0.02409 -0.02368 -1.26830 D39 -1.49022 -0.00161 0.00000 -0.03745 -0.03727 -1.52749 D40 2.64279 -0.00180 0.00000 -0.04430 -0.04399 2.59880 D41 0.61532 -0.00153 0.00000 -0.04363 -0.04312 0.57221 D42 -1.04707 0.00279 0.00000 -0.00012 -0.00011 -1.04717 D43 2.97353 0.00225 0.00000 -0.00286 -0.00255 2.97099 D44 0.87350 -0.00187 0.00000 -0.01034 -0.01017 0.86333 D45 1.09872 0.00244 0.00000 0.00549 0.00542 1.10414 D46 -1.16386 0.00190 0.00000 0.00275 0.00298 -1.16088 D47 3.01928 -0.00222 0.00000 -0.00473 -0.00465 3.01464 D48 3.10109 0.00334 0.00000 0.00451 0.00445 3.10554 D49 0.83851 0.00280 0.00000 0.00177 0.00201 0.84051 D50 -1.26153 -0.00132 0.00000 -0.00571 -0.00562 -1.26715 D51 0.33351 -0.00051 0.00000 0.02913 0.02912 0.36263 D52 -1.78075 -0.00014 0.00000 0.03199 0.03195 -1.74880 D53 2.45333 -0.00045 0.00000 0.03589 0.03583 2.48916 D54 2.46950 -0.00024 0.00000 0.03782 0.03788 2.50738 D55 0.35523 0.00013 0.00000 0.04068 0.04071 0.39594 D56 -1.69387 -0.00018 0.00000 0.04458 0.04460 -1.64928 D57 -1.77394 0.00121 0.00000 0.03536 0.03552 -1.73842 D58 2.39498 0.00158 0.00000 0.03823 0.03835 2.43333 D59 0.34588 0.00127 0.00000 0.04212 0.04224 0.38811 D60 -0.22021 -0.00060 0.00000 0.04155 0.04232 -0.17789 D61 1.94863 -0.00320 0.00000 0.03527 0.03568 1.98430 D62 -2.26294 -0.00118 0.00000 0.03646 0.03706 -2.22588 D63 -0.63292 -0.00411 0.00000 0.02318 0.02335 -0.60957 D64 2.89882 -0.00131 0.00000 -0.02773 -0.02772 2.87110 D65 0.87714 0.00453 0.00000 -0.00845 -0.00851 0.86863 D66 1.48142 -0.00303 0.00000 0.02700 0.02714 1.50856 D67 -1.27003 -0.00022 0.00000 -0.02390 -0.02393 -1.29395 D68 2.99148 0.00562 0.00000 -0.00463 -0.00472 2.98676 D69 -2.74522 -0.00499 0.00000 0.01609 0.01626 -2.72896 D70 0.78652 -0.00218 0.00000 -0.03481 -0.03481 0.75171 D71 -1.23516 0.00366 0.00000 -0.01554 -0.01560 -1.25076 D72 1.04302 -0.00161 0.00000 0.00551 0.00552 1.04853 D73 -2.95568 -0.00066 0.00000 0.00264 0.00233 -2.95335 D74 -0.81853 -0.00093 0.00000 0.01700 0.01682 -0.80171 D75 -1.08613 0.00103 0.00000 0.00278 0.00279 -1.08333 D76 1.19836 0.00197 0.00000 -0.00009 -0.00039 1.19797 D77 -2.94767 0.00170 0.00000 0.01427 0.01410 -2.93357 D78 3.12580 -0.00102 0.00000 0.00480 0.00497 3.13077 D79 -0.87289 -0.00008 0.00000 0.00193 0.00178 -0.87111 D80 1.26426 -0.00035 0.00000 0.01629 0.01627 1.28053 D81 -0.60588 0.00288 0.00000 -0.02884 -0.02937 -0.63525 D82 -0.69221 0.00075 0.00000 -0.07089 -0.07112 -0.76333 D83 0.02302 -0.00056 0.00000 -0.00191 -0.00185 0.02117 D84 1.87081 -0.00255 0.00000 -0.04203 -0.04233 1.82848 D85 -1.71796 -0.00615 0.00000 0.02492 0.02476 -1.69321 D86 -1.84735 0.00168 0.00000 0.03738 0.03774 -1.80960 D87 0.00045 -0.00032 0.00000 -0.00274 -0.00274 -0.00229 D88 2.69486 -0.00391 0.00000 0.06422 0.06435 2.75920 D89 1.69613 -0.00004 0.00000 -0.04105 -0.04094 1.65520 D90 -2.73926 -0.00204 0.00000 -0.08117 -0.08142 -2.82068 D91 -0.04485 -0.00563 0.00000 -0.01422 -0.01433 -0.05918 D92 2.05070 -0.00288 0.00000 -0.00358 -0.00327 2.04744 D93 -1.10197 -0.00135 0.00000 0.00452 0.00465 -1.09732 D94 -1.56239 0.00460 0.00000 0.00198 0.00203 -1.56036 D95 0.00238 0.00549 0.00000 0.01127 0.01138 0.01377 D96 3.13290 0.00702 0.00000 0.01936 0.01930 -3.13099 D97 1.95257 0.00262 0.00000 -0.07298 -0.07294 1.87962 D98 -2.76584 0.00351 0.00000 -0.06369 -0.06359 -2.82944 D99 0.36467 0.00504 0.00000 -0.05560 -0.05568 0.30899 D100 -1.03493 -0.00288 0.00000 0.04339 0.04293 -0.99200 D101 2.59758 0.00315 0.00000 -0.02620 -0.02749 2.57008 D102 -1.74580 0.00369 0.00000 0.03306 0.03293 -1.71287 D103 1.40867 0.00078 0.00000 0.02469 0.02450 1.43318 D104 0.07358 0.00413 0.00000 0.01291 0.01304 0.08662 D105 -3.05513 0.00122 0.00000 0.00454 0.00462 -3.05052 D106 2.80796 0.00052 0.00000 0.07429 0.07442 2.88238 D107 -0.32075 -0.00240 0.00000 0.06593 0.06599 -0.25476 D108 -0.07099 -0.00083 0.00000 -0.00540 -0.00548 -0.07647 D109 3.05964 0.00178 0.00000 0.00175 0.00170 3.06134 D110 1.40798 -0.00322 0.00000 0.03140 0.03168 1.43967 D111 0.04410 -0.00299 0.00000 -0.00337 -0.00333 0.04077 D112 -3.08782 -0.00439 0.00000 -0.01050 -0.01027 -3.09808 D113 0.28697 -0.00327 0.00000 0.01318 0.01333 0.30030 D114 1.70348 -0.00502 0.00000 0.02899 0.02905 1.73253 D115 -1.45018 -0.00328 0.00000 0.03782 0.03768 -1.41250 Item Value Threshold Converged? Maximum Force 0.029508 0.000450 NO RMS Force 0.004595 0.000300 NO Maximum Displacement 0.099247 0.001800 NO RMS Displacement 0.019414 0.001200 NO Predicted change in Energy= 1.825631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093868 0.189748 -0.007406 2 6 0 -0.673540 0.181367 -1.349621 3 6 0 0.522390 -0.465713 -1.683168 4 6 0 1.613606 -0.741175 -0.691061 5 6 0 1.255700 -0.372209 0.736294 6 6 0 -0.213209 -0.280554 0.968304 7 1 0 -2.128467 0.494009 0.241742 8 1 0 -1.347154 0.559036 -2.131141 9 1 0 -0.524747 -0.280842 2.026334 10 1 0 0.847083 -0.516216 -2.736188 11 1 0 1.719588 0.620982 0.988676 12 1 0 1.696131 -1.139309 1.427887 13 1 0 2.543770 -0.198710 -1.011308 14 1 0 1.845832 -1.838418 -0.719867 15 6 0 -0.590741 -2.208250 0.052950 16 6 0 -0.252919 -2.336038 -1.290492 17 1 0 -0.070935 -2.602407 0.927572 18 1 0 0.608276 -2.860436 -1.721835 19 6 0 -1.495146 -2.115171 -2.109961 20 6 0 -2.048043 -1.818672 0.082647 21 8 0 -2.535228 -1.744737 -1.238482 22 8 0 -2.797058 -1.582576 1.017015 23 8 0 -1.717029 -2.204524 -3.302843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406515 0.000000 3 C 2.418698 1.400077 0.000000 4 C 2.943539 2.552610 1.500303 0.000000 5 C 2.527718 2.894729 2.529879 1.517095 0.000000 6 C 1.395978 2.407914 2.757843 2.510561 1.489941 7 H 1.106817 2.178759 3.413706 4.049556 3.528102 8 H 2.170432 1.098710 2.178528 3.539841 3.982995 9 H 2.163667 3.410696 3.858896 3.488366 2.200578 10 H 3.422270 2.172898 1.103099 2.195611 3.499406 11 H 3.015572 3.374604 3.122970 2.165230 1.124862 12 H 3.407427 3.882534 3.392648 2.157605 1.122819 13 H 3.793564 3.257299 2.146780 1.123402 2.177921 14 H 3.641826 3.289887 2.136298 1.121919 2.149054 15 C 2.450954 2.772062 2.699926 2.750456 2.692090 16 C 2.955182 2.552988 2.062381 2.527216 3.200065 17 H 3.117163 3.646661 3.425414 2.986944 2.601986 18 H 3.891040 3.321771 2.396575 2.562119 3.557082 19 C 3.145539 2.554847 2.640704 3.683135 4.325071 20 C 2.225379 2.817944 3.399372 3.894521 3.665273 21 O 2.708376 2.681066 3.344051 4.303444 4.489400 22 O 2.662974 3.636178 4.422342 4.804106 4.238944 23 O 4.120774 3.255215 3.265242 4.478384 5.339394 6 7 8 9 10 6 C 0.000000 7 H 2.189989 0.000000 8 H 3.405481 2.499050 0.000000 9 H 1.102943 2.521325 4.320456 0.000000 10 H 3.860443 4.329263 2.517325 4.961747 0.000000 11 H 2.132811 3.921932 4.375157 2.631930 3.991128 12 H 2.143422 4.324606 4.981228 2.455077 4.295189 13 H 3.395069 4.886695 4.119161 4.318543 2.440239 14 H 3.084885 4.707436 4.234930 3.948076 2.609841 15 C 2.167121 3.114875 3.605591 2.759257 3.565054 16 C 3.054300 3.724860 3.207100 3.911400 2.571341 17 H 2.326565 3.780422 4.580303 2.608234 4.314868 18 H 3.816737 4.753704 3.960306 4.689010 2.565406 19 C 3.805903 3.569233 2.678383 4.627675 2.904282 20 C 2.552805 2.319542 3.323492 2.909170 4.245466 21 O 3.522146 2.714499 2.741483 4.104150 3.897745 22 O 2.893771 2.315226 4.074262 2.806534 5.338860 23 O 4.919943 4.473862 3.024394 5.789837 3.121882 11 12 13 14 15 11 H 0.000000 12 H 1.814409 0.000000 13 H 2.313246 2.748252 0.000000 14 H 2.997283 2.263628 1.805740 0.000000 15 C 3.770643 2.874520 3.872474 2.582810 0.000000 16 C 4.222481 3.552539 3.530946 2.231141 1.391147 17 H 3.687809 2.348083 4.046443 2.640403 1.091110 18 H 4.549962 3.750527 3.366864 1.892090 2.238940 19 C 5.236659 4.863427 4.603553 3.629199 2.346230 20 C 4.579065 4.036092 4.990567 3.975761 1.508768 21 O 5.353533 5.037903 5.313947 4.412644 2.379847 22 O 5.025590 4.533657 5.878233 4.963733 2.487715 23 O 6.181501 5.929937 5.237254 4.415855 3.539758 16 17 18 19 20 16 C 0.000000 17 H 2.241400 0.000000 18 H 1.096681 2.747229 0.000000 19 C 1.504473 3.390041 2.265048 0.000000 20 C 2.318544 2.288469 3.376012 2.280601 0.000000 21 O 2.358236 3.391184 3.370465 1.406580 1.410036 22 O 3.516381 2.912010 4.553079 3.428792 1.220577 23 O 2.492082 4.556791 2.887360 1.216628 3.423448 21 22 23 21 O 0.000000 22 O 2.276427 0.000000 23 O 2.267695 4.496050 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 -0.606317 0.812325 1.199326 2 6 0 -0.273431 -0.538035 1.409088 3 6 0 -0.770463 -1.505342 0.527334 4 6 0 -1.984156 -1.292752 -0.328624 5 6 0 -2.553785 0.111230 -0.251604 6 6 0 -1.569975 1.118015 0.236687 7 1 0 -0.052924 1.604218 1.739423 8 1 0 0.473506 -0.800340 2.170956 9 1 0 -1.844853 2.171235 0.058779 10 1 0 -0.487470 -2.564038 0.653452 11 1 0 -3.440009 0.113003 0.441158 12 1 0 -2.918027 0.408620 -1.271216 13 1 0 -2.767577 -2.046302 -0.044997 14 1 0 -1.701955 -1.496587 -1.395168 15 6 0 -0.046268 0.472022 -1.162392 16 6 0 0.399622 -0.839564 -1.035053 17 1 0 -0.713081 0.895848 -1.914889 18 1 0 0.158683 -1.698175 -1.673365 19 6 0 1.668063 -0.827701 -0.226129 20 6 0 0.905662 1.317926 -0.353284 21 8 0 1.895456 0.488916 0.213507 22 8 0 0.932444 2.520263 -0.144769 23 8 0 2.457099 -1.703708 0.074234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3005558 0.9846049 0.7156833 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 479.8639647198 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.003805 0.001816 -0.009958 Ang= 1.24 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) = -0.111252210036E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-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 0.025339409 0.041446396 -0.000173308 2 6 0.017337637 0.010493128 -0.000506292 3 6 -0.001159537 0.013951467 0.004098516 4 6 0.002528106 0.011084985 -0.002290722 5 6 -0.001656183 0.003265935 -0.001990150 6 6 0.003922527 0.018387060 -0.006254933 7 1 0.004229701 0.007123927 0.000358876 8 1 0.000078035 0.000300059 -0.001524314 9 1 -0.002625355 -0.005948944 -0.001074119 10 1 -0.002746907 -0.001304062 -0.000578315 11 1 -0.000771556 0.000346189 0.001576734 12 1 0.000646810 0.001448813 0.001622810 13 1 -0.000585519 0.001157850 0.001086070 14 1 0.011611760 0.001081102 0.001053948 15 6 -0.023445584 -0.023950684 0.009183599 16 6 -0.009369889 -0.012176812 -0.015499152 17 1 -0.002358612 -0.004478097 -0.001283614 18 1 -0.005144763 -0.003308126 -0.000711616 19 6 0.012142544 -0.009177609 0.013908460 20 6 0.003722884 -0.040016939 0.003371650 21 8 -0.008700519 -0.005701948 0.000255626 22 8 -0.015339318 -0.005926022 -0.000196847 23 8 -0.007655669 0.001902332 -0.004432907 ------------------------------------------------------------------- Cartesian Forces: Max 0.041446396 RMS 0.010809366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032915893 RMS 0.004773988 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 --- -0.03471 0.00916 0.01075 0.01383 0.01732 Eigenvalues --- 0.01887 0.02274 0.02536 0.02769 0.02843 Eigenvalues --- 0.03021 0.03165 0.03501 0.03724 0.03965 Eigenvalues --- 0.04117 0.04339 0.04713 0.05174 0.05327 Eigenvalues --- 0.05567 0.06321 0.06701 0.07115 0.07643 Eigenvalues --- 0.07967 0.08517 0.08761 0.09136 0.09612 Eigenvalues --- 0.10290 0.10558 0.11088 0.12041 0.12420 Eigenvalues --- 0.13073 0.14664 0.15731 0.16554 0.22977 Eigenvalues --- 0.23397 0.24998 0.25896 0.28573 0.30210 Eigenvalues --- 0.30516 0.31135 0.31294 0.31384 0.31428 Eigenvalues --- 0.31429 0.32519 0.32684 0.32684 0.33243 Eigenvalues --- 0.33541 0.34049 0.34590 0.39154 0.41578 Eigenvalues --- 0.42994 0.83559 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 R18 D90 D97 1 0.39105 0.38746 -0.27522 -0.17411 -0.17348 D33 D88 D107 D34 D35 1 -0.16353 0.15861 0.15489 -0.15446 -0.15216 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03007 0.07988 0.00797 -0.03471 2 R2 0.04015 -0.06908 -0.00130 0.00916 3 R3 0.00039 0.01019 0.00483 0.01075 4 R4 0.32719 -0.01948 -0.00479 0.01383 5 R5 0.04394 -0.07952 0.00261 0.01732 6 R6 -0.00108 0.00381 0.00520 0.01887 7 R7 0.01541 -0.01152 -0.00480 0.02274 8 R8 0.00307 -0.00120 -0.00118 0.02536 9 R9 -0.12819 0.39105 -0.00695 0.02769 10 R10 -0.00171 0.00410 0.00095 0.02843 11 R11 -0.00043 -0.00184 0.00162 0.03021 12 R12 -0.00413 0.00859 0.00168 0.03165 13 R13 0.00761 -0.00843 -0.00422 0.03501 14 R14 -0.00123 0.00172 -0.00385 0.03724 15 R15 -0.00069 0.00074 0.00434 0.03965 16 R16 0.00300 -0.00087 0.01293 0.04117 17 R17 -0.14132 0.38746 -0.00361 0.04339 18 R18 0.51154 -0.27522 0.00754 0.04713 19 R19 0.19074 -0.05766 0.00271 0.05174 20 R20 0.06150 -0.08531 -0.00841 0.05327 21 R21 0.00867 -0.00823 -0.00961 0.05567 22 R22 -0.00624 -0.00529 -0.00389 0.06321 23 R23 0.01168 -0.00680 -0.00485 0.06701 24 R24 -0.00818 -0.00536 0.00377 0.07115 25 R25 -0.00353 0.00207 0.01869 0.07643 26 R26 0.00295 -0.00009 0.01812 0.07967 27 R27 -0.00131 0.00571 0.01133 0.08517 28 R28 0.00360 0.00512 0.03640 0.08761 29 A1 -0.01391 0.01233 0.00085 0.09136 30 A2 0.02057 -0.01681 0.02141 0.09612 31 A3 0.01398 -0.00854 0.01787 0.10290 32 A4 -0.00799 0.00475 0.00523 0.10558 33 A5 -0.08551 0.08147 0.00383 0.11088 34 A6 0.05504 -0.06960 0.01250 0.12041 35 A7 -0.01300 0.00875 0.00418 0.12420 36 A8 0.01577 -0.01583 0.00062 0.13073 37 A9 -0.00726 0.00667 0.00110 0.14664 38 A10 -0.01474 0.01404 -0.00244 0.15731 39 A11 -0.01564 0.01506 -0.00803 0.16554 40 A12 0.06015 -0.04190 -0.00271 0.22977 41 A13 -0.01047 0.00983 -0.00018 0.23397 42 A14 0.05664 -0.05760 -0.01149 0.24998 43 A15 0.00786 -0.02057 0.00226 0.25896 44 A16 -0.00667 0.00124 0.00455 0.28573 45 A17 -0.00236 -0.00487 0.00092 0.30210 46 A18 0.00620 0.01030 0.00148 0.30516 47 A19 0.00752 -0.00479 0.00451 0.31135 48 A20 -0.00634 0.00259 0.00045 0.31294 49 A21 0.00214 -0.00448 0.00611 0.31384 50 A22 -0.00966 0.01371 -0.00064 0.31428 51 A23 0.00050 -0.00457 -0.00003 0.31429 52 A24 -0.00004 0.00347 -0.00933 0.32519 53 A25 0.00380 -0.01293 -0.00024 0.32684 54 A26 0.00097 0.00480 0.00004 0.32684 55 A27 0.00516 -0.00543 -0.01255 0.33243 56 A28 -0.01801 0.01061 -0.00073 0.33541 57 A29 -0.01580 0.02099 0.00114 0.34049 58 A30 0.07536 -0.05956 0.00449 0.34590 59 A31 -0.00458 0.00699 -0.00982 0.39154 60 A32 0.05647 -0.03775 0.00352 0.41578 61 A33 -0.02411 -0.01377 0.00457 0.42994 62 A34 -0.03658 0.06154 0.00397 0.83559 63 A35 -0.06226 0.07882 0.00561 0.97215 64 A36 -0.03823 0.00379 0.000001000.00000 65 A37 0.07046 -0.07758 0.000001000.00000 66 A38 0.08911 -0.07186 0.000001000.00000 67 A39 -0.01742 0.02786 0.000001000.00000 68 A40 -0.01266 0.01800 0.000001000.00000 69 A41 -0.01099 0.00299 0.000001000.00000 70 A42 0.03088 -0.03102 0.000001000.00000 71 A43 0.03076 -0.06602 0.000001000.00000 72 A44 0.07924 -0.05276 0.000001000.00000 73 A45 -0.02181 0.02495 0.000001000.00000 74 A46 -0.00734 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0.000001000.00000 145 D58 -0.03828 0.05512 0.000001000.00000 146 D59 -0.04471 0.06223 0.000001000.00000 147 D60 -0.05394 0.04490 0.000001000.00000 148 D61 -0.06217 0.05436 0.000001000.00000 149 D62 -0.05552 0.04767 0.000001000.00000 150 D63 -0.10848 0.08912 0.000001000.00000 151 D64 0.01832 -0.03947 0.000001000.00000 152 D65 0.01630 -0.00514 0.000001000.00000 153 D66 -0.11148 0.08315 0.000001000.00000 154 D67 0.01533 -0.04545 0.000001000.00000 155 D68 0.01331 -0.01111 0.000001000.00000 156 D69 -0.10260 0.07196 0.000001000.00000 157 D70 0.02421 -0.05664 0.000001000.00000 158 D71 0.02219 -0.02230 0.000001000.00000 159 D72 -0.01291 0.00906 0.000001000.00000 160 D73 -0.00406 -0.00204 0.000001000.00000 161 D74 -0.04060 0.02458 0.000001000.00000 162 D75 0.01090 -0.00548 0.000001000.00000 163 D76 0.01976 -0.01657 0.000001000.00000 164 D77 -0.01678 0.01004 0.000001000.00000 165 D78 -0.00369 0.00788 0.000001000.00000 166 D79 0.00517 -0.00322 0.000001000.00000 167 D80 -0.03138 0.02340 0.000001000.00000 168 D81 0.06444 -0.05665 0.000001000.00000 169 D82 0.09996 -0.12883 0.000001000.00000 170 D83 -0.00395 0.00307 0.000001000.00000 171 D84 0.05453 -0.10108 0.000001000.00000 172 D85 -0.09891 0.06818 0.000001000.00000 173 D86 -0.05838 0.09350 0.000001000.00000 174 D87 0.00011 -0.01065 0.000001000.00000 175 D88 -0.15334 0.15861 0.000001000.00000 176 D89 0.08086 -0.06996 0.000001000.00000 177 D90 0.13934 -0.17411 0.000001000.00000 178 D91 -0.01410 -0.00485 0.000001000.00000 179 D92 -0.01062 -0.00236 0.000001000.00000 180 D93 -0.01217 -0.00290 0.000001000.00000 181 D94 0.01394 -0.01710 0.000001000.00000 182 D95 0.00445 0.01317 0.000001000.00000 183 D96 0.00289 0.01264 0.000001000.00000 184 D97 0.14394 -0.17348 0.000001000.00000 185 D98 0.13444 -0.14320 0.000001000.00000 186 D99 0.13289 -0.14374 0.000001000.00000 187 D100 -0.09142 0.08752 0.000001000.00000 188 D101 0.07549 -0.09856 0.000001000.00000 189 D102 -0.04016 0.04428 0.000001000.00000 190 D103 -0.03766 0.04921 0.000001000.00000 191 D104 0.01964 -0.00550 0.000001000.00000 192 D105 0.02214 -0.00057 0.000001000.00000 193 D106 -0.12011 0.14995 0.000001000.00000 194 D107 -0.11761 0.15489 0.000001000.00000 195 D108 -0.01721 0.01484 0.000001000.00000 196 D109 -0.01925 0.01066 0.000001000.00000 197 D110 -0.06185 0.05394 0.000001000.00000 198 D111 0.00779 -0.01673 0.000001000.00000 199 D112 0.00909 -0.01631 0.000001000.00000 200 D113 -0.04791 0.02252 0.000001000.00000 201 D114 -0.09379 0.05512 0.000001000.00000 202 D115 -0.09543 0.05453 0.000001000.00000 RFO step: Lambda0=1.744081712D-03 Lambda=-3.60601319D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.02848700 RMS(Int)= 0.00038807 Iteration 2 RMS(Cart)= 0.00034586 RMS(Int)= 0.00022931 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00022931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65793 0.00125 0.00000 -0.01728 -0.01723 2.64070 R2 2.63802 -0.00912 0.00000 -0.00021 -0.00022 2.63779 R3 2.09158 0.00237 0.00000 0.00247 0.00235 2.09393 R4 4.20536 0.03292 0.00000 0.19238 0.19225 4.39760 R5 2.64576 -0.00979 0.00000 -0.00174 -0.00190 2.64387 R6 2.07626 0.00114 0.00000 0.00102 0.00102 2.07728 R7 2.83516 -0.00287 0.00000 -0.00096 -0.00107 2.83409 R8 2.08455 -0.00020 0.00000 -0.00041 -0.00041 2.08415 R9 3.89733 0.02636 0.00000 0.04816 0.04802 3.94536 R10 2.86689 0.00163 0.00000 0.00030 0.00025 2.86714 R11 2.12292 -0.00024 0.00000 0.00012 0.00012 2.12305 R12 2.12012 0.00731 0.00000 0.00819 0.00812 2.12824 R13 2.81558 0.00028 0.00000 0.00192 0.00184 2.81742 R14 2.12568 0.00034 0.00000 0.00034 0.00034 2.12602 R15 2.12182 0.00026 0.00000 0.00034 0.00034 2.12216 R16 2.08426 -0.00029 0.00000 -0.00058 -0.00058 2.08368 R17 4.09527 0.02195 0.00000 0.05335 0.05366 4.14892 R18 4.37514 0.02039 0.00000 0.16309 0.16351 4.53865 R19 3.57553 0.01385 0.00000 0.08170 0.08176 3.65729 R20 2.62889 0.00918 0.00000 0.03240 0.03237 2.66126 R21 2.06190 -0.00053 0.00000 0.00063 0.00063 2.06253 R22 2.85116 -0.00702 0.00000 -0.00958 -0.00994 2.84122 R23 2.07243 0.00050 0.00000 0.00091 0.00097 2.07340 R24 2.84304 -0.00498 0.00000 -0.00551 -0.00530 2.83774 R25 2.65805 -0.00052 0.00000 -0.00107 -0.00088 2.65717 R26 2.29909 0.00560 0.00000 0.00333 0.00333 2.30243 R27 2.66458 -0.00274 0.00000 -0.00607 -0.00615 2.65843 R28 2.30656 0.00338 0.00000 0.00066 0.00032 2.30687 A1 2.06742 0.00026 0.00000 -0.00321 -0.00331 2.06411 A2 2.08955 0.00090 0.00000 0.00240 0.00253 2.09208 A3 1.73288 0.00174 0.00000 0.00814 0.00807 1.74095 A4 2.12348 -0.00132 0.00000 -0.00103 -0.00140 2.12207 A5 1.50891 -0.00152 0.00000 -0.02777 -0.02772 1.48119 A6 1.40828 -0.00233 0.00000 -0.00266 -0.00287 1.40540 A7 2.07758 0.00111 0.00000 -0.00218 -0.00255 2.07503 A8 2.08693 0.00040 0.00000 0.00397 0.00386 2.09079 A9 2.10960 -0.00186 0.00000 -0.00580 -0.00578 2.10382 A10 2.15148 -0.00011 0.00000 -0.00383 -0.00478 2.14670 A11 2.09440 -0.00081 0.00000 -0.01030 -0.01038 2.08402 A12 1.62348 0.00243 0.00000 0.02845 0.02845 1.65194 A13 1.99189 0.00005 0.00000 -0.00061 -0.00083 1.99106 A14 1.55181 0.00242 0.00000 0.02297 0.02307 1.57487 A15 1.82440 -0.00227 0.00000 -0.00662 -0.00650 1.81790 A16 1.98878 -0.00157 0.00000 -0.00880 -0.00896 1.97981 A17 1.90187 -0.00023 0.00000 0.00589 0.00596 1.90782 A18 1.88929 0.00000 0.00000 -0.00066 -0.00073 1.88857 A19 1.92421 0.00093 0.00000 0.00947 0.00949 1.93370 A20 1.88688 0.00077 0.00000 -0.00482 -0.00476 1.88211 A21 1.86874 0.00019 0.00000 -0.00100 -0.00096 1.86777 A22 1.97583 -0.00047 0.00000 -0.00241 -0.00262 1.97322 A23 1.90556 0.00120 0.00000 0.01000 0.01003 1.91558 A24 1.89738 0.00098 0.00000 0.00199 0.00208 1.89947 A25 1.89370 -0.00063 0.00000 -0.00523 -0.00513 1.88857 A26 1.91010 -0.00030 0.00000 0.00081 0.00084 1.91095 A27 1.87891 -0.00080 0.00000 -0.00535 -0.00540 1.87351 A28 2.13393 -0.00165 0.00000 -0.01214 -0.01298 2.12094 A29 2.08562 0.00011 0.00000 -0.00221 -0.00210 2.08351 A30 1.46515 0.00338 0.00000 0.03095 0.03121 1.49636 A31 2.01289 0.00109 0.00000 0.00388 0.00405 2.01694 A32 1.62208 0.00465 0.00000 0.03141 0.03172 1.65380 A33 1.93450 -0.00734 0.00000 -0.03567 -0.03570 1.89881 A34 1.66971 0.00439 0.00000 0.01183 0.01167 1.68138 A35 1.98940 0.00162 0.00000 -0.00609 -0.00617 1.98323 A36 2.03454 -0.00740 0.00000 -0.03637 -0.03625 1.99829 A37 1.47039 0.00244 0.00000 0.01977 0.01980 1.49019 A38 1.50101 0.00232 0.00000 0.02458 0.02458 1.52559 A39 2.24622 0.00116 0.00000 0.00101 0.00112 2.24735 A40 1.85176 -0.00015 0.00000 -0.00152 -0.00137 1.85039 A41 2.13844 -0.00026 0.00000 -0.00261 -0.00293 2.13552 A42 1.76385 -0.00030 0.00000 0.01073 0.01080 1.77465 A43 1.63438 -0.00237 0.00000 -0.00722 -0.00730 1.62708 A44 1.64442 0.00558 0.00000 0.03659 0.03669 1.68111 A45 2.23248 0.00051 0.00000 -0.00166 -0.00167 2.23081 A46 1.88811 -0.00381 0.00000 -0.01445 -0.01495 1.87316 A47 2.09943 0.00255 0.00000 0.00264 0.00244 2.10187 A48 1.61787 0.00289 0.00000 0.01123 0.01135 1.62922 A49 1.88782 0.00275 0.00000 0.01077 0.01085 1.89867 A50 2.31022 0.00678 0.00000 0.01187 0.01179 2.32201 A51 2.08514 -0.00952 0.00000 -0.02259 -0.02267 2.06247 A52 1.38787 -0.00057 0.00000 -0.01303 -0.01312 1.37476 A53 1.63375 0.00317 0.00000 0.01122 0.01146 1.64521 A54 1.69061 -0.00183 0.00000 -0.00029 -0.00021 1.69040 A55 1.90585 0.00219 0.00000 0.00709 0.00706 1.91291 A56 2.28861 0.00359 0.00000 0.01409 0.01410 2.30270 A57 2.08872 -0.00578 0.00000 -0.02116 -0.02116 2.06756 A58 1.88726 -0.00123 0.00000 -0.00417 -0.00439 1.88287 A59 1.30771 0.00302 0.00000 0.01106 0.01067 1.31838 D1 0.15634 0.00207 0.00000 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-0.00760 -0.00774 -1.27603 D39 -1.52749 -0.00112 0.00000 0.00783 0.00786 -1.51963 D40 2.59880 -0.00105 0.00000 -0.00278 -0.00267 2.59613 D41 0.57221 -0.00115 0.00000 -0.00440 -0.00433 0.56788 D42 -1.04717 0.00143 0.00000 0.00917 0.00904 -1.03813 D43 2.97099 0.00170 0.00000 0.01050 0.01042 2.98141 D44 0.86333 -0.00124 0.00000 0.00441 0.00440 0.86773 D45 1.10414 0.00147 0.00000 0.00684 0.00698 1.11112 D46 -1.16088 0.00174 0.00000 0.00817 0.00836 -1.15253 D47 3.01464 -0.00120 0.00000 0.00208 0.00234 3.01698 D48 3.10554 0.00197 0.00000 0.01190 0.01182 3.11736 D49 0.84051 0.00224 0.00000 0.01323 0.01320 0.85371 D50 -1.26715 -0.00070 0.00000 0.00714 0.00718 -1.25996 D51 0.36263 0.00044 0.00000 -0.00411 -0.00405 0.35859 D52 -1.74880 0.00071 0.00000 -0.00293 -0.00287 -1.75168 D53 2.48916 0.00045 0.00000 -0.00325 -0.00323 2.48593 D54 2.50738 -0.00028 0.00000 0.00451 0.00451 2.51189 D55 0.39594 -0.00002 0.00000 0.00568 0.00569 0.40163 D56 -1.64928 -0.00028 0.00000 0.00537 0.00533 -1.64395 D57 -1.73842 0.00091 0.00000 0.00576 0.00582 -1.73260 D58 2.43333 0.00117 0.00000 0.00693 0.00699 2.44033 D59 0.38811 0.00091 0.00000 0.00662 0.00664 0.39475 D60 -0.17789 -0.00201 0.00000 0.00026 0.00034 -0.17755 D61 1.98430 -0.00345 0.00000 -0.01385 -0.01390 1.97041 D62 -2.22588 -0.00184 0.00000 -0.00578 -0.00577 -2.23165 D63 -0.60957 -0.00288 0.00000 -0.04663 -0.04644 -0.65602 D64 2.87110 -0.00148 0.00000 -0.01266 -0.01256 2.85854 D65 0.86863 0.00406 0.00000 0.00982 0.00963 0.87826 D66 1.50856 -0.00211 0.00000 -0.03921 -0.03905 1.46950 D67 -1.29395 -0.00071 0.00000 -0.00524 -0.00517 -1.29913 D68 2.98676 0.00483 0.00000 0.01724 0.01702 3.00378 D69 -2.72896 -0.00360 0.00000 -0.04814 -0.04794 -2.77691 D70 0.75171 -0.00220 0.00000 -0.01417 -0.01406 0.73765 D71 -1.25076 0.00334 0.00000 0.00831 0.00813 -1.24263 D72 1.04853 -0.00133 0.00000 -0.00430 -0.00394 1.04460 D73 -2.95335 -0.00079 0.00000 -0.00262 -0.00230 -2.95564 D74 -0.80171 -0.00180 0.00000 -0.01232 -0.01137 -0.81307 D75 -1.08333 0.00078 0.00000 0.01101 0.01043 -1.07290 D76 1.19797 0.00132 0.00000 0.01269 0.01208 1.21004 D77 -2.93357 0.00030 0.00000 0.00299 0.00300 -2.93057 D78 3.13077 -0.00062 0.00000 0.00171 0.00158 3.13235 D79 -0.87111 -0.00008 0.00000 0.00339 0.00322 -0.86789 D80 1.28053 -0.00109 0.00000 -0.00631 -0.00585 1.27468 D81 -0.63525 0.00241 0.00000 0.01485 0.01548 -0.61978 D82 -0.76333 0.00005 0.00000 0.00250 0.00274 -0.76059 D83 0.02117 -0.00034 0.00000 -0.00597 -0.00580 0.01537 D84 1.82848 -0.00354 0.00000 -0.00709 -0.00698 1.82150 D85 -1.69321 -0.00532 0.00000 -0.04583 -0.04549 -1.73869 D86 -1.80960 0.00234 0.00000 -0.00088 -0.00093 -1.81054 D87 -0.00229 -0.00087 0.00000 -0.00200 -0.00212 -0.00441 D88 2.75920 -0.00264 0.00000 -0.04074 -0.04062 2.71858 D89 1.65520 -0.00008 0.00000 0.01017 0.01020 1.66540 D90 -2.82068 -0.00329 0.00000 0.00905 0.00901 -2.81167 D91 -0.05918 -0.00507 0.00000 -0.02969 -0.02949 -0.08867 D92 2.04744 -0.00184 0.00000 -0.00822 -0.00797 2.03947 D93 -1.09732 -0.00104 0.00000 -0.00008 0.00034 -1.09698 D94 -1.56036 0.00241 0.00000 0.01652 0.01638 -1.54398 D95 0.01377 0.00522 0.00000 0.02275 0.02279 0.03655 D96 -3.13099 0.00602 0.00000 0.03089 0.03110 -3.09989 D97 1.87962 -0.00015 0.00000 0.02590 0.02572 1.90534 D98 -2.82944 0.00266 0.00000 0.03213 0.03213 -2.79731 D99 0.30899 0.00346 0.00000 0.04027 0.04044 0.34943 D100 -0.99200 -0.00298 0.00000 -0.02601 -0.02594 -1.01794 D101 2.57008 0.00024 0.00000 0.02016 0.02036 2.59045 D102 -1.71287 0.00236 0.00000 0.00596 0.00619 -1.70669 D103 1.43318 0.00016 0.00000 -0.00788 -0.00779 1.42538 D104 0.08662 0.00343 0.00000 0.02814 0.02801 0.11463 D105 -3.05052 0.00123 0.00000 0.01430 0.01403 -3.03649 D106 2.88238 0.00143 0.00000 -0.00782 -0.00775 2.87462 D107 -0.25476 -0.00077 0.00000 -0.02166 -0.02173 -0.27649 D108 -0.07647 -0.00024 0.00000 -0.01386 -0.01401 -0.09048 D109 3.06134 0.00166 0.00000 -0.00202 -0.00233 3.05901 D110 1.43967 -0.00265 0.00000 -0.01522 -0.01532 1.42434 D111 0.04077 -0.00314 0.00000 -0.00529 -0.00542 0.03534 D112 -3.09808 -0.00385 0.00000 -0.01241 -0.01252 -3.11060 D113 0.30030 -0.00329 0.00000 -0.02041 -0.01977 0.28053 D114 1.73253 -0.00563 0.00000 -0.03796 -0.03762 1.69492 D115 -1.41250 -0.00474 0.00000 -0.02906 -0.02866 -1.44116 Item Value Threshold Converged? Maximum Force 0.032916 0.000450 NO RMS Force 0.004774 0.000300 NO Maximum Displacement 0.115550 0.001800 NO RMS Displacement 0.028543 0.001200 NO Predicted change in Energy=-1.666741D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064198 0.231176 -0.009691 2 6 0 -0.638606 0.230988 -1.340705 3 6 0 0.533199 -0.456139 -1.675573 4 6 0 1.635196 -0.718774 -0.692808 5 6 0 1.270225 -0.355491 0.734356 6 6 0 -0.201690 -0.282570 0.960139 7 1 0 -2.099172 0.539307 0.238657 8 1 0 -1.301783 0.620182 -2.126247 9 1 0 -0.522688 -0.300021 2.014872 10 1 0 0.850612 -0.503166 -2.730746 11 1 0 1.716270 0.642997 0.998517 12 1 0 1.718432 -1.116440 1.428035 13 1 0 2.561562 -0.173104 -1.018798 14 1 0 1.874599 -1.818957 -0.718281 15 6 0 -0.621051 -2.240988 0.060679 16 6 0 -0.265961 -2.347594 -1.297919 17 1 0 -0.112438 -2.652598 0.934260 18 1 0 0.599239 -2.867221 -1.728333 19 6 0 -1.519405 -2.161360 -2.103651 20 6 0 -2.076003 -1.862507 0.080789 21 8 0 -2.565434 -1.799161 -1.236588 22 8 0 -2.841873 -1.614624 0.998511 23 8 0 -1.764738 -2.254753 -3.293428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397400 0.000000 3 C 2.408161 1.399073 0.000000 4 C 2.942071 2.547939 1.499734 0.000000 5 C 2.519389 2.879839 2.522121 1.517226 0.000000 6 C 1.395860 2.397607 2.741745 2.509314 1.490916 7 H 1.108058 2.173177 3.403611 4.049185 3.521253 8 H 2.165082 1.099251 2.174565 3.531770 3.968654 9 H 2.162004 3.399309 3.841699 3.487599 2.203937 10 H 3.407329 2.165401 1.102884 2.194368 3.493539 11 H 2.986149 3.344720 3.123861 2.172917 1.125040 12 H 3.409715 3.877771 3.387205 2.159407 1.122997 13 H 3.785219 3.241603 2.150748 1.123467 2.185032 14 H 3.652626 3.302406 2.138466 1.126218 2.148756 15 C 2.512554 2.841628 2.744550 2.824098 2.754245 16 C 2.991115 2.605720 2.087793 2.575580 3.233958 17 H 3.180101 3.710443 3.471672 3.072662 2.688572 18 H 3.914182 3.358782 2.412564 2.600259 3.581040 19 C 3.211870 2.661057 2.702631 3.744735 4.370067 20 C 2.327111 2.910237 3.445376 3.959745 3.727666 21 O 2.807357 2.800894 3.405575 4.371296 4.547646 22 O 2.753829 3.705752 4.459139 4.869009 4.308659 23 O 4.177741 3.355623 3.336612 4.547748 5.388992 6 7 8 9 10 6 C 0.000000 7 H 2.190081 0.000000 8 H 3.398668 2.497027 0.000000 9 H 1.102636 2.518871 4.313077 0.000000 10 H 3.844298 4.313390 2.502026 4.944503 0.000000 11 H 2.129958 3.891753 4.344343 2.633476 3.996305 12 H 2.145026 4.327842 4.976995 2.456326 4.292397 13 H 3.400550 4.879669 4.096484 4.328032 2.442756 14 H 3.080349 4.718898 4.245135 3.940086 2.613403 15 C 2.195516 3.153817 3.665016 2.756065 3.602481 16 C 3.060601 3.749124 3.250654 3.902954 2.588752 17 H 2.371849 3.823510 4.635983 2.621191 4.356580 18 H 3.814418 4.770211 3.991767 4.675556 2.580073 19 C 3.827928 3.621622 2.790134 4.628203 2.959702 20 C 2.604324 2.407109 3.410890 2.931694 4.279908 21 O 3.565521 2.803958 2.870806 4.122162 3.947338 22 O 2.957431 2.401749 4.138882 2.853031 5.364432 23 O 4.942211 4.515999 3.137179 5.791520 3.197612 11 12 13 14 15 11 H 0.000000 12 H 1.811107 0.000000 13 H 2.334544 2.754585 0.000000 14 H 3.005608 2.263755 1.808607 0.000000 15 C 3.828835 2.933846 3.945940 2.648237 0.000000 16 C 4.259870 3.589482 3.577876 2.279788 1.408277 17 H 3.769516 2.440426 4.136738 2.715541 1.091446 18 H 4.583132 3.778953 3.407700 1.935357 2.254294 19 C 5.287481 4.903902 4.667372 3.681814 2.344719 20 C 4.636929 4.095049 5.056697 4.030839 1.503508 21 O 5.412284 5.090956 5.383083 4.470227 2.378810 22 O 5.086602 4.607500 5.945134 5.023368 2.490765 23 O 6.239804 5.976657 5.312634 4.479517 3.543761 16 17 18 19 20 16 C 0.000000 17 H 2.258146 0.000000 18 H 1.097196 2.764408 0.000000 19 C 1.501669 3.383752 2.264455 0.000000 20 C 2.326456 2.282158 3.382202 2.273960 0.000000 21 O 2.364766 3.384985 3.376051 1.406116 1.406783 22 O 3.527911 2.920844 4.565734 3.416321 1.220744 23 O 2.497400 4.556503 2.900522 1.218391 3.411169 21 22 23 21 O 0.000000 22 O 2.259677 0.000000 23 O 2.253723 4.471098 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 -0.652405 0.809983 1.224926 2 6 0 -0.388522 -0.545921 1.436151 3 6 0 -0.865163 -1.479639 0.509656 4 6 0 -2.059904 -1.229084 -0.361560 5 6 0 -2.569374 0.198309 -0.291123 6 6 0 -1.546250 1.159353 0.211315 7 1 0 -0.082751 1.576973 1.786186 8 1 0 0.319133 -0.848862 2.220884 9 1 0 -1.760617 2.224353 0.022560 10 1 0 -0.620295 -2.546878 0.641533 11 1 0 -3.463931 0.249641 0.389206 12 1 0 -2.908491 0.513062 -1.314379 13 1 0 -2.873405 -1.956534 -0.094705 14 1 0 -1.767385 -1.438703 -1.428734 15 6 0 0.022003 0.496994 -1.175103 16 6 0 0.399000 -0.851972 -1.028787 17 1 0 -0.594293 0.953965 -1.951383 18 1 0 0.134598 -1.698267 -1.675097 19 6 0 1.665688 -0.877352 -0.222644 20 6 0 0.993937 1.291520 -0.347692 21 8 0 1.943018 0.426054 0.226112 22 8 0 1.077284 2.486037 -0.110211 23 8 0 2.432620 -1.769828 0.093236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2940094 0.9514681 0.7012876 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 477.1294357409 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 -0.003408 0.009437 0.018352 Ang= -2.40 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) = -0.273745761180E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9994 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 0.015722135 0.025638446 0.007945002 2 6 0.013597105 0.001703542 -0.007693099 3 6 0.001516185 0.012896470 0.001987706 4 6 -0.000939361 0.004378292 -0.001697301 5 6 -0.002512839 0.000746642 -0.000658861 6 6 0.001823334 0.014354116 -0.005930015 7 1 0.004909631 0.004065050 0.000597525 8 1 0.000099241 0.000446034 -0.001385644 9 1 -0.002195705 -0.006044766 -0.001040100 10 1 -0.002541879 -0.002597683 -0.000885670 11 1 -0.000561138 0.000199123 0.000596095 12 1 0.000379992 0.001112114 0.001178944 13 1 -0.001424097 0.001253802 0.001456574 14 1 0.009145828 0.002921666 0.000286307 15 6 -0.014349986 -0.013250777 -0.006279580 16 6 -0.012446272 -0.007269246 0.002372906 17 1 -0.001358694 -0.002021822 -0.002388740 18 1 -0.005069280 -0.001584795 0.000610842 19 6 0.011551105 -0.002649184 0.007124936 20 6 0.005240940 -0.026916116 0.005628386 21 8 -0.004741047 -0.004509128 -0.000044073 22 8 -0.011126049 -0.003768542 0.000221908 23 8 -0.004719147 0.000896762 -0.002004049 ------------------------------------------------------------------- Cartesian Forces: Max 0.026916116 RMS 0.007342827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019410639 RMS 0.003055317 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04078 0.00918 0.01060 0.01456 0.01674 Eigenvalues --- 0.02043 0.02333 0.02555 0.02823 0.02986 Eigenvalues --- 0.03128 0.03182 0.03495 0.03723 0.03908 Eigenvalues --- 0.04017 0.04520 0.04780 0.05207 0.05425 Eigenvalues --- 0.05583 0.06365 0.06647 0.07130 0.07262 Eigenvalues --- 0.07834 0.08226 0.08549 0.09064 0.09426 Eigenvalues --- 0.10237 0.10578 0.10974 0.11861 0.12586 Eigenvalues --- 0.13028 0.14553 0.15599 0.16703 0.22926 Eigenvalues --- 0.23430 0.24929 0.26022 0.28747 0.30392 Eigenvalues --- 0.30515 0.31294 0.31320 0.31428 0.31429 Eigenvalues --- 0.31453 0.32656 0.32684 0.32685 0.33304 Eigenvalues --- 0.33555 0.34049 0.35102 0.39736 0.41613 Eigenvalues --- 0.42999 0.84196 0.972121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 R18 D90 D97 1 0.41538 0.41308 -0.24110 -0.17264 -0.16582 D107 D88 D33 D106 D34 1 0.15928 0.15547 -0.14783 0.14579 -0.14447 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03068 0.09287 0.01099 -0.04078 2 R2 0.03741 -0.08088 0.00072 0.00918 3 R3 -0.00023 0.00679 0.00471 0.01060 4 R4 0.33843 0.04119 -0.00274 0.01456 5 R5 0.04036 -0.09058 -0.00526 0.01674 6 R6 -0.00088 0.00555 0.00195 0.02043 7 R7 0.01449 -0.01693 0.00204 0.02333 8 R8 0.00301 -0.00044 -0.00200 0.02555 9 R9 -0.11626 0.41538 0.00615 0.02823 10 R10 -0.00107 0.00238 0.00061 0.02986 11 R11 -0.00048 -0.00449 0.00711 0.03128 12 R12 -0.00278 0.00699 0.00102 0.03182 13 R13 0.00812 -0.01480 0.00011 0.03495 14 R14 -0.00116 0.00158 0.00459 0.03723 15 R15 -0.00064 0.00083 0.00948 0.03908 16 R16 0.00292 -0.00150 0.00650 0.04017 17 R17 -0.12922 0.41308 0.00115 0.04520 18 R18 0.51614 -0.24110 -0.00670 0.04780 19 R19 0.19494 -0.03055 0.00072 0.05207 20 R20 0.06291 -0.10256 -0.00575 0.05425 21 R21 0.00845 -0.01284 -0.00901 0.05583 22 R22 -0.00807 -0.02040 -0.00115 0.06365 23 R23 0.01150 -0.01075 -0.00711 0.06647 24 R24 -0.00738 -0.01721 0.00393 0.07130 25 R25 -0.00289 0.00245 0.01903 0.07262 26 R26 0.00325 0.00061 0.01178 0.07834 27 R27 -0.00265 0.00524 -0.01588 0.08226 28 R28 0.00273 0.00648 -0.00511 0.08549 29 A1 -0.01329 0.01438 -0.00043 0.09064 30 A2 0.02076 -0.01511 0.00788 0.09426 31 A3 0.01341 -0.00728 -0.00518 0.10237 32 A4 -0.00940 -0.00078 0.00267 0.10578 33 A5 -0.08564 0.07051 0.00427 0.10974 34 A6 0.05371 -0.07726 0.00364 0.11861 35 A7 -0.01350 0.00767 0.00331 0.12586 36 A8 0.01566 -0.01325 -0.00081 0.13028 37 A9 -0.00741 0.00336 0.00047 0.14553 38 A10 -0.02076 0.01365 -0.00114 0.15599 39 A11 -0.01743 0.01445 -0.00410 0.16703 40 A12 0.06102 -0.04166 0.00230 0.22926 41 A13 -0.00971 0.01687 -0.00131 0.23430 42 A14 0.05808 -0.05206 -0.00608 0.24929 43 A15 0.00704 -0.02641 0.00077 0.26022 44 A16 -0.00816 0.00440 0.00363 0.28747 45 A17 -0.00122 -0.00433 -0.00199 0.30392 46 A18 0.00602 0.01015 0.00071 0.30515 47 A19 0.00827 -0.00247 0.00014 0.31294 48 A20 -0.00646 -0.00426 0.00135 0.31320 49 A21 0.00203 -0.00359 0.00115 0.31428 50 A22 -0.00964 0.01417 0.00037 0.31429 51 A23 0.00263 -0.00001 -0.00386 0.31453 52 A24 0.00092 0.00392 -0.00357 0.32656 53 A25 0.00232 -0.01646 -0.00015 0.32684 54 A26 0.00109 0.00554 -0.00036 0.32685 55 A27 0.00333 -0.00833 -0.00639 0.33304 56 A28 -0.02443 0.00619 -0.00001 0.33555 57 A29 -0.01470 0.02569 0.00067 0.34049 58 A30 0.07780 -0.05299 -0.00085 0.35102 59 A31 -0.00322 0.01106 0.01055 0.39736 60 A32 0.05890 -0.02653 0.00401 0.41613 61 A33 -0.02814 -0.03510 0.00192 0.42999 62 A34 -0.03655 0.07439 0.00358 0.84196 63 A35 -0.06030 0.07361 0.00276 0.97212 64 A36 -0.04139 -0.00548 0.000001000.00000 65 A37 0.07077 -0.07454 0.000001000.00000 66 A38 0.08864 -0.06812 0.000001000.00000 67 A39 -0.01794 0.02403 0.000001000.00000 68 A40 -0.01041 0.02485 0.000001000.00000 69 A41 -0.01258 0.00205 0.000001000.00000 70 A42 0.03030 -0.01775 0.000001000.00000 71 A43 0.02903 -0.07657 0.000001000.00000 72 A44 0.08049 -0.04970 0.000001000.00000 73 A45 -0.02274 0.02525 0.000001000.00000 74 A46 -0.01140 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0.000001000.00000 122 D35 0.16015 -0.14347 0.000001000.00000 123 D36 0.02633 -0.01386 0.000001000.00000 124 D37 0.02233 -0.01050 0.000001000.00000 125 D38 0.01725 -0.00950 0.000001000.00000 126 D39 0.05986 -0.06502 0.000001000.00000 127 D40 0.05586 -0.06166 0.000001000.00000 128 D41 0.05077 -0.06067 0.000001000.00000 129 D42 0.01176 -0.00879 0.000001000.00000 130 D43 0.01906 -0.00681 0.000001000.00000 131 D44 0.02637 -0.01148 0.000001000.00000 132 D45 0.00022 -0.00269 0.000001000.00000 133 D46 0.00753 -0.00071 0.000001000.00000 134 D47 0.01483 -0.00537 0.000001000.00000 135 D48 0.00726 -0.00297 0.000001000.00000 136 D49 0.01457 -0.00099 0.000001000.00000 137 D50 0.02187 -0.00565 0.000001000.00000 138 D51 -0.04108 0.06230 0.000001000.00000 139 D52 -0.03942 0.07382 0.000001000.00000 140 D53 -0.04546 0.08160 0.000001000.00000 141 D54 -0.04237 0.05796 0.000001000.00000 142 D55 -0.04072 0.06947 0.000001000.00000 143 D56 -0.04675 0.07725 0.000001000.00000 144 D57 -0.03916 0.04977 0.000001000.00000 145 D58 -0.03750 0.06128 0.000001000.00000 146 D59 -0.04354 0.06906 0.000001000.00000 147 D60 -0.05262 0.03942 0.000001000.00000 148 D61 -0.06279 0.04826 0.000001000.00000 149 D62 -0.05539 0.04115 0.000001000.00000 150 D63 -0.10690 0.06928 0.000001000.00000 151 D64 0.01854 -0.06057 0.000001000.00000 152 D65 0.01897 -0.00878 0.000001000.00000 153 D66 -0.10820 0.06689 0.000001000.00000 154 D67 0.01724 -0.06296 0.000001000.00000 155 D68 0.01767 -0.01118 0.000001000.00000 156 D69 -0.10234 0.05072 0.000001000.00000 157 D70 0.02310 -0.07913 0.000001000.00000 158 D71 0.02353 -0.02734 0.000001000.00000 159 D72 -0.01246 0.00668 0.000001000.00000 160 D73 -0.00703 -0.00726 0.000001000.00000 161 D74 -0.03830 0.01121 0.000001000.00000 162 D75 0.01019 0.00225 0.000001000.00000 163 D76 0.01561 -0.01169 0.000001000.00000 164 D77 -0.01565 0.00678 0.000001000.00000 165 D78 -0.00394 0.01168 0.000001000.00000 166 D79 0.00149 -0.00226 0.000001000.00000 167 D80 -0.02978 0.01622 0.000001000.00000 168 D81 0.06558 -0.05293 0.000001000.00000 169 D82 0.09888 -0.13141 0.000001000.00000 170 D83 -0.00449 0.00185 0.000001000.00000 171 D84 0.05065 -0.10474 0.000001000.00000 172 D85 -0.09923 0.05842 0.000001000.00000 173 D86 -0.05577 0.09890 0.000001000.00000 174 D87 -0.00063 -0.00769 0.000001000.00000 175 D88 -0.15051 0.15547 0.000001000.00000 176 D89 0.07866 -0.06605 0.000001000.00000 177 D90 0.13379 -0.17264 0.000001000.00000 178 D91 -0.01609 -0.00947 0.000001000.00000 179 D92 -0.00971 -0.00537 0.000001000.00000 180 D93 -0.00901 0.00421 0.000001000.00000 181 D94 0.01451 -0.00919 0.000001000.00000 182 D95 0.00817 0.01841 0.000001000.00000 183 D96 0.00887 0.02799 0.000001000.00000 184 D97 0.13954 -0.16582 0.000001000.00000 185 D98 0.13320 -0.13822 0.000001000.00000 186 D99 0.13390 -0.12865 0.000001000.00000 187 D100 -0.09186 0.07676 0.000001000.00000 188 D101 0.07308 -0.10316 0.000001000.00000 189 D102 -0.03859 0.03008 0.000001000.00000 190 D103 -0.03895 0.04357 0.000001000.00000 191 D104 0.01967 -0.00372 0.000001000.00000 192 D105 0.01931 0.00977 0.000001000.00000 193 D106 -0.11732 0.14579 0.000001000.00000 194 D107 -0.11768 0.15928 0.000001000.00000 195 D108 -0.01548 0.01669 0.000001000.00000 196 D109 -0.01536 0.00540 0.000001000.00000 197 D110 -0.06403 0.04498 0.000001000.00000 198 D111 0.00385 -0.02048 0.000001000.00000 199 D112 0.00335 -0.02845 0.000001000.00000 200 D113 -0.04570 0.01503 0.000001000.00000 201 D114 -0.09363 0.03995 0.000001000.00000 202 D115 -0.09295 0.05021 0.000001000.00000 RFO step: Lambda0=2.771689524D-03 Lambda=-1.95244093D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.02589291 RMS(Int)= 0.00046078 Iteration 2 RMS(Cart)= 0.00040140 RMS(Int)= 0.00027444 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00027444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64070 0.00695 0.00000 -0.00138 -0.00130 2.63940 R2 2.63779 -0.00894 0.00000 -0.00415 -0.00400 2.63380 R3 2.09393 -0.00025 0.00000 -0.00574 -0.00586 2.08807 R4 4.39760 0.01941 0.00000 0.18078 0.18041 4.57801 R5 2.64387 -0.00912 0.00000 -0.00265 -0.00283 2.64104 R6 2.07728 0.00109 0.00000 0.00222 0.00222 2.07950 R7 2.83409 -0.00275 0.00000 -0.00538 -0.00553 2.82856 R8 2.08415 0.00023 0.00000 0.00111 0.00111 2.08526 R9 3.94536 0.01612 0.00000 -0.00116 -0.00117 3.94418 R10 2.86714 -0.00029 0.00000 -0.00159 -0.00142 2.86572 R11 2.12305 -0.00099 0.00000 -0.00334 -0.00334 2.11971 R12 2.12824 0.00274 0.00000 -0.00057 -0.00040 2.12784 R13 2.81742 -0.00189 0.00000 -0.00597 -0.00590 2.81153 R14 2.12602 0.00009 0.00000 -0.00033 -0.00033 2.12569 R15 2.12216 0.00013 0.00000 0.00013 0.00013 2.12228 R16 2.08368 -0.00026 0.00000 -0.00093 -0.00093 2.08275 R17 4.14892 0.01373 0.00000 -0.00168 -0.00176 4.14716 R18 4.53865 0.01281 0.00000 0.17636 0.17681 4.71546 R19 3.65729 0.00841 0.00000 0.09036 0.09058 3.74788 R20 2.66126 -0.00314 0.00000 0.00261 0.00240 2.66366 R21 2.06253 -0.00178 0.00000 -0.00464 -0.00464 2.05789 R22 2.84122 -0.00714 0.00000 -0.02395 -0.02418 2.81704 R23 2.07340 -0.00103 0.00000 -0.00423 -0.00442 2.06898 R24 2.83774 -0.00591 0.00000 -0.01802 -0.01773 2.82001 R25 2.65717 -0.00081 0.00000 -0.00055 -0.00036 2.65681 R26 2.30243 0.00284 0.00000 0.00244 0.00244 2.30487 R27 2.65843 -0.00161 0.00000 -0.00435 -0.00453 2.65391 R28 2.30687 0.00328 0.00000 0.00146 0.00116 2.30803 A1 2.06411 0.00027 0.00000 -0.00189 -0.00229 2.06182 A2 2.09208 0.00093 0.00000 0.00752 0.00761 2.09969 A3 1.74095 0.00043 0.00000 0.00452 0.00430 1.74525 A4 2.12207 -0.00140 0.00000 -0.00935 -0.00977 2.11230 A5 1.48119 -0.00096 0.00000 -0.03932 -0.03927 1.44192 A6 1.40540 -0.00149 0.00000 -0.00038 -0.00058 1.40482 A7 2.07503 -0.00074 0.00000 -0.00571 -0.00615 2.06887 A8 2.09079 0.00110 0.00000 0.00881 0.00887 2.09966 A9 2.10382 -0.00062 0.00000 -0.00689 -0.00677 2.09705 A10 2.14670 -0.00017 0.00000 -0.01023 -0.01109 2.13561 A11 2.08402 -0.00058 0.00000 -0.00866 -0.00854 2.07548 A12 1.65194 0.00066 0.00000 0.01627 0.01644 1.66838 A13 1.99106 0.00045 0.00000 0.00680 0.00687 1.99793 A14 1.57487 0.00100 0.00000 0.02813 0.02831 1.60318 A15 1.81790 -0.00089 0.00000 -0.01300 -0.01309 1.80481 A16 1.97981 0.00002 0.00000 -0.00198 -0.00255 1.97727 A17 1.90782 -0.00085 0.00000 0.00324 0.00349 1.91131 A18 1.88857 0.00080 0.00000 0.00035 0.00029 1.88886 A19 1.93370 0.00079 0.00000 0.00523 0.00523 1.93894 A20 1.88211 -0.00104 0.00000 -0.00733 -0.00683 1.87529 A21 1.86777 0.00031 0.00000 0.00032 0.00019 1.86796 A22 1.97322 -0.00031 0.00000 -0.00329 -0.00355 1.96967 A23 1.91558 0.00109 0.00000 0.00832 0.00827 1.92386 A24 1.89947 0.00024 0.00000 0.00384 0.00402 1.90349 A25 1.88857 -0.00050 0.00000 -0.00699 -0.00682 1.88175 A26 1.91095 -0.00005 0.00000 0.00307 0.00308 1.91403 A27 1.87351 -0.00048 0.00000 -0.00513 -0.00519 1.86832 A28 2.12094 -0.00096 0.00000 -0.01748 -0.01875 2.10219 A29 2.08351 0.00042 0.00000 0.00278 0.00324 2.08675 A30 1.49636 0.00178 0.00000 0.03403 0.03456 1.53093 A31 2.01694 0.00039 0.00000 0.00548 0.00591 2.02285 A32 1.65380 0.00297 0.00000 0.03587 0.03639 1.69019 A33 1.89881 -0.00460 0.00000 -0.04934 -0.04965 1.84916 A34 1.68138 0.00332 0.00000 0.01145 0.01114 1.69252 A35 1.98323 -0.00003 0.00000 -0.02338 -0.02345 1.95979 A36 1.99829 -0.00388 0.00000 -0.03140 -0.03174 1.96655 A37 1.49019 0.00148 0.00000 0.02588 0.02601 1.51621 A38 1.52559 0.00113 0.00000 0.03049 0.03070 1.55629 A39 2.24735 -0.00024 0.00000 -0.01035 -0.01032 2.23703 A40 1.85039 0.00155 0.00000 0.00687 0.00735 1.85773 A41 2.13552 -0.00099 0.00000 -0.00533 -0.00619 2.12933 A42 1.77465 0.00159 0.00000 0.02425 0.02432 1.79896 A43 1.62708 -0.00237 0.00000 -0.00732 -0.00729 1.61979 A44 1.68111 0.00231 0.00000 0.02734 0.02740 1.70852 A45 2.23081 -0.00033 0.00000 -0.00767 -0.00798 2.22283 A46 1.87316 -0.00086 0.00000 -0.00777 -0.00830 1.86486 A47 2.10187 0.00077 0.00000 -0.00155 -0.00167 2.10020 A48 1.62922 0.00242 0.00000 0.01613 0.01595 1.64517 A49 1.89867 0.00079 0.00000 0.00488 0.00515 1.90382 A50 2.32201 0.00463 0.00000 0.01480 0.01461 2.33661 A51 2.06247 -0.00542 0.00000 -0.01955 -0.01974 2.04274 A52 1.37476 -0.00062 0.00000 -0.02386 -0.02396 1.35080 A53 1.64521 0.00161 0.00000 0.00216 0.00250 1.64771 A54 1.69040 -0.00081 0.00000 0.00850 0.00858 1.69898 A55 1.91291 0.00008 0.00000 -0.00043 -0.00049 1.91242 A56 2.30270 0.00327 0.00000 0.02029 0.02021 2.32292 A57 2.06756 -0.00336 0.00000 -0.01994 -0.01997 2.04759 A58 1.88287 -0.00172 0.00000 -0.00408 -0.00429 1.87858 A59 1.31838 0.00100 0.00000 0.00205 0.00157 1.31996 D1 0.16425 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-0.62427 D20 -2.70554 0.00226 0.00000 0.01645 0.01661 -2.68893 D21 -0.77381 -0.00134 0.00000 0.00449 0.00480 -0.76901 D22 -2.67898 -0.00112 0.00000 0.00557 0.00597 -2.67301 D23 1.52097 0.00214 0.00000 0.02419 0.02454 1.54551 D24 -2.92477 -0.00046 0.00000 0.00394 0.00417 -2.92060 D25 1.45325 -0.00024 0.00000 0.00501 0.00533 1.45858 D26 -0.62998 0.00302 0.00000 0.02364 0.02390 -0.60608 D27 -0.44292 -0.00270 0.00000 -0.05683 -0.05663 -0.49955 D28 3.09007 -0.00189 0.00000 -0.02131 -0.02131 3.06875 D29 1.18559 -0.00109 0.00000 -0.01368 -0.01362 1.17196 D30 2.87512 -0.00116 0.00000 -0.03328 -0.03324 2.84188 D31 0.12492 -0.00036 0.00000 0.00224 0.00208 0.12700 D32 -1.77956 0.00045 0.00000 0.00987 0.00977 -1.76979 D33 0.15062 0.00245 0.00000 0.06673 0.06656 0.21717 D34 -2.01681 0.00206 0.00000 0.05885 0.05889 -1.95792 D35 2.23812 0.00171 0.00000 0.05653 0.05662 2.29474 D36 2.91965 0.00148 0.00000 0.03000 0.02974 2.94939 D37 0.75222 0.00109 0.00000 0.02212 0.02208 0.77430 D38 -1.27603 0.00074 0.00000 0.01980 0.01981 -1.25623 D39 -1.51963 0.00102 0.00000 0.02963 0.02966 -1.48997 D40 2.59613 0.00063 0.00000 0.02175 0.02199 2.61812 D41 0.56788 0.00028 0.00000 0.01943 0.01972 0.58760 D42 -1.03813 -0.00008 0.00000 0.00285 0.00263 -1.03550 D43 2.98141 0.00062 0.00000 0.00727 0.00737 2.98877 D44 0.86773 -0.00008 0.00000 0.00641 0.00661 0.87434 D45 1.11112 -0.00012 0.00000 -0.00368 -0.00387 1.10725 D46 -1.15253 0.00059 0.00000 0.00074 0.00086 -1.15167 D47 3.01698 -0.00012 0.00000 -0.00012 0.00010 3.01708 D48 3.11736 0.00052 0.00000 0.00967 0.00941 3.12677 D49 0.85371 0.00123 0.00000 0.01409 0.01414 0.86786 D50 -1.25996 0.00053 0.00000 0.01323 0.01339 -1.24658 D51 0.35859 0.00044 0.00000 -0.01073 -0.01065 0.34793 D52 -1.75168 0.00052 0.00000 -0.00550 -0.00540 -1.75707 D53 2.48593 0.00034 0.00000 -0.00627 -0.00623 2.47971 D54 2.51189 -0.00006 0.00000 -0.00390 -0.00391 2.50798 D55 0.40163 0.00001 0.00000 0.00133 0.00135 0.40297 D56 -1.64395 -0.00016 0.00000 0.00056 0.00052 -1.64343 D57 -1.73260 0.00013 0.00000 -0.00493 -0.00483 -1.73743 D58 2.44033 0.00021 0.00000 0.00030 0.00042 2.44075 D59 0.39475 0.00003 0.00000 -0.00048 -0.00041 0.39435 D60 -0.17755 -0.00222 0.00000 -0.02195 -0.02145 -0.19900 D61 1.97041 -0.00234 0.00000 -0.02854 -0.02843 1.94198 D62 -2.23165 -0.00180 0.00000 -0.02610 -0.02579 -2.25745 D63 -0.65602 -0.00221 0.00000 -0.05410 -0.05377 -0.70978 D64 2.85854 -0.00187 0.00000 -0.02829 -0.02817 2.83037 D65 0.87826 0.00164 0.00000 0.00672 0.00671 0.88496 D66 1.46950 -0.00139 0.00000 -0.05062 -0.05039 1.41911 D67 -1.29913 -0.00105 0.00000 -0.02481 -0.02480 -1.32392 D68 3.00378 0.00246 0.00000 0.01020 0.01008 3.01386 D69 -2.77691 -0.00226 0.00000 -0.05899 -0.05872 -2.83563 D70 0.73765 -0.00193 0.00000 -0.03318 -0.03312 0.70453 D71 -1.24263 0.00158 0.00000 0.00183 0.00175 -1.24088 D72 1.04460 -0.00030 0.00000 -0.00722 -0.00685 1.03774 D73 -2.95564 -0.00090 0.00000 -0.01421 -0.01409 -2.96973 D74 -0.81307 -0.00220 0.00000 -0.02613 -0.02540 -0.83847 D75 -1.07290 0.00067 0.00000 0.00988 0.00932 -1.06358 D76 1.21004 0.00008 0.00000 0.00289 0.00208 1.21212 D77 -2.93057 -0.00122 0.00000 -0.00904 -0.00923 -2.93980 D78 3.13235 0.00027 0.00000 0.00229 0.00225 3.13460 D79 -0.86789 -0.00033 0.00000 -0.00470 -0.00499 -0.87288 D80 1.27468 -0.00163 0.00000 -0.01662 -0.01630 1.25838 D81 -0.61978 0.00185 0.00000 0.02177 0.02223 -0.59754 D82 -0.76059 -0.00006 0.00000 0.02511 0.02515 -0.73544 D83 0.01537 -0.00017 0.00000 -0.00154 -0.00140 0.01398 D84 1.82150 -0.00210 0.00000 0.00624 0.00619 1.82769 D85 -1.73869 -0.00301 0.00000 -0.03764 -0.03746 -1.77616 D86 -1.81054 0.00151 0.00000 -0.00228 -0.00229 -1.81283 D87 -0.00441 -0.00042 0.00000 0.00550 0.00529 0.00088 D88 2.71858 -0.00132 0.00000 -0.03838 -0.03836 2.68022 D89 1.66540 0.00061 0.00000 0.02651 0.02648 1.69187 D90 -2.81167 -0.00132 0.00000 0.03429 0.03406 -2.77760 D91 -0.08867 -0.00222 0.00000 -0.00959 -0.00959 -0.09826 D92 2.03947 -0.00120 0.00000 -0.01131 -0.01121 2.02826 D93 -1.09698 -0.00035 0.00000 0.00896 0.00943 -1.08755 D94 -1.54398 0.00088 0.00000 0.01792 0.01759 -1.52639 D95 0.03655 0.00239 0.00000 0.01189 0.01191 0.04846 D96 -3.09989 0.00323 0.00000 0.03216 0.03255 -3.06735 D97 1.90534 -0.00008 0.00000 0.04583 0.04539 1.95073 D98 -2.79731 0.00142 0.00000 0.03980 0.03971 -2.75760 D99 0.34943 0.00227 0.00000 0.06007 0.06035 0.40977 D100 -1.01794 -0.00282 0.00000 -0.04065 -0.04085 -1.05879 D101 2.59045 -0.00143 0.00000 0.00982 0.00964 2.60008 D102 -1.70669 -0.00102 0.00000 -0.02972 -0.02973 -1.73642 D103 1.42538 -0.00115 0.00000 -0.01319 -0.01311 1.41228 D104 0.11463 0.00131 0.00000 0.00418 0.00414 0.11877 D105 -3.03649 0.00118 0.00000 0.02071 0.02076 -3.01572 D106 2.87462 0.00021 0.00000 -0.03742 -0.03748 2.83714 D107 -0.27649 0.00009 0.00000 -0.02089 -0.02086 -0.29735 D108 -0.09048 0.00018 0.00000 0.00278 0.00274 -0.08774 D109 3.05901 0.00023 0.00000 -0.01111 -0.01091 3.04810 D110 1.42434 -0.00171 0.00000 -0.03392 -0.03388 1.39047 D111 0.03534 -0.00162 0.00000 -0.00934 -0.00931 0.02603 D112 -3.11060 -0.00231 0.00000 -0.02637 -0.02615 -3.13675 D113 0.28053 -0.00219 0.00000 -0.02150 -0.02080 0.25973 D114 1.69492 -0.00380 0.00000 -0.04640 -0.04612 1.64880 D115 -1.44116 -0.00291 0.00000 -0.02474 -0.02429 -1.46545 Item Value Threshold Converged? Maximum Force 0.019411 0.000450 NO RMS Force 0.003055 0.000300 NO Maximum Displacement 0.096697 0.001800 NO RMS Displacement 0.025965 0.001200 NO Predicted change in Energy=-8.926249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030802 0.268077 -0.014987 2 6 0 -0.603142 0.264348 -1.344608 3 6 0 0.545355 -0.460448 -1.674531 4 6 0 1.652826 -0.696068 -0.695539 5 6 0 1.277140 -0.344058 0.730871 6 6 0 -0.194263 -0.296908 0.946012 7 1 0 -2.059225 0.582345 0.239016 8 1 0 -1.255107 0.658516 -2.138652 9 1 0 -0.529493 -0.351191 1.994532 10 1 0 0.849628 -0.525216 -2.733246 11 1 0 1.697734 0.662049 1.006861 12 1 0 1.737058 -1.095474 1.427379 13 1 0 2.567412 -0.134854 -1.022320 14 1 0 1.913395 -1.791326 -0.715524 15 6 0 -0.650108 -2.254537 0.065047 16 6 0 -0.282570 -2.338051 -1.293174 17 1 0 -0.147845 -2.692480 0.926347 18 1 0 0.579179 -2.863754 -1.717127 19 6 0 -1.533546 -2.176118 -2.090518 20 6 0 -2.098791 -1.903886 0.089306 21 8 0 -2.590789 -1.845424 -1.224780 22 8 0 -2.880866 -1.650104 0.992449 23 8 0 -1.798887 -2.276255 -3.276769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396710 0.000000 3 C 2.401897 1.397578 0.000000 4 C 2.931653 2.536352 1.496808 0.000000 5 C 2.501522 2.865873 2.516946 1.516475 0.000000 6 C 1.393745 2.393560 2.727824 2.503149 1.487795 7 H 1.104959 2.174664 3.396015 4.035722 3.497353 8 H 2.170878 1.100424 2.170058 3.517605 3.956209 9 H 2.161705 3.396199 3.824822 3.481083 2.204725 10 H 3.399156 2.159228 1.103473 2.196945 3.495095 11 H 2.940118 3.313850 3.126954 2.178225 1.124864 12 H 3.405986 3.874218 3.383085 2.161805 1.123065 13 H 3.758221 3.211798 2.149443 1.121702 2.186835 14 H 3.660627 3.309758 2.135993 1.126004 2.142770 15 C 2.552433 2.886886 2.770202 2.882849 2.794197 16 C 2.997586 2.622574 2.087172 2.607496 3.241214 17 H 3.229648 3.755977 3.496722 3.139839 2.753885 18 H 3.911226 3.364769 2.403921 2.625875 3.581719 19 C 3.245715 2.716230 2.727343 3.780142 4.383678 20 C 2.422581 2.999052 3.490866 4.018636 3.773801 21 O 2.892066 2.901075 3.457721 4.428248 4.586888 22 O 2.849049 3.783515 4.501895 4.930908 4.366142 23 O 4.207470 3.408477 3.370429 4.590649 5.408929 6 7 8 9 10 6 C 0.000000 7 H 2.179682 0.000000 8 H 3.399026 2.511118 0.000000 9 H 1.102143 2.508666 4.316160 0.000000 10 H 3.831288 4.303772 2.486900 4.927894 0.000000 11 H 2.122016 3.835450 4.314341 2.638691 4.014633 12 H 2.144627 4.317297 4.974546 2.452116 4.292263 13 H 3.395209 4.848826 4.060454 4.328859 2.455694 14 H 3.071841 4.725164 4.250462 3.922511 2.608800 15 C 2.194585 3.172346 3.702457 2.712966 3.615273 16 C 3.031174 3.746041 3.261913 3.849363 2.577217 17 H 2.396103 3.853606 4.674337 2.601598 4.368593 18 H 3.778785 4.760596 3.993579 4.617200 2.564058 19 C 3.813872 3.648586 2.848683 4.585423 2.969527 20 C 2.635061 2.491049 3.498786 2.916066 4.308213 21 O 3.585188 2.884324 2.981430 4.104344 3.981819 22 O 3.008510 2.495312 4.216232 2.867106 5.390988 23 O 4.931988 4.538735 3.194352 5.753594 3.221209 11 12 13 14 15 11 H 0.000000 12 H 1.807559 0.000000 13 H 2.347120 2.759222 0.000000 14 H 3.005357 2.259942 1.807142 0.000000 15 C 3.860809 2.982941 4.003481 2.719449 0.000000 16 C 4.267595 3.608920 3.612456 2.335562 1.409547 17 H 3.829557 2.520778 4.208489 2.785055 1.088991 18 H 4.593752 3.788854 3.447132 1.983291 2.249097 19 C 5.300011 4.923438 4.703792 3.730962 2.330895 20 C 4.673278 4.142186 5.112596 4.093661 1.490713 21 O 5.446014 5.130948 5.438205 4.533204 2.365855 22 O 5.129311 4.671403 6.003250 5.091371 2.490321 23 O 6.261747 6.002180 5.360290 4.536097 3.533822 16 17 18 19 20 16 C 0.000000 17 H 2.251676 0.000000 18 H 1.094857 2.746972 0.000000 19 C 1.492287 3.359802 2.252969 0.000000 20 C 2.323448 2.264665 3.369877 2.268313 0.000000 21 O 2.361193 3.363454 3.365724 1.405925 1.404387 22 O 3.528241 2.925803 4.559239 3.405385 1.221357 23 O 2.497536 4.534906 2.903935 1.219683 3.399862 21 22 23 21 O 0.000000 22 O 2.244637 0.000000 23 O 2.241291 4.448479 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 -0.686900 0.796072 1.252693 2 6 0 -0.480264 -0.571871 1.444605 3 6 0 -0.945166 -1.460380 0.471136 4 6 0 -2.129882 -1.155656 -0.391432 5 6 0 -2.570426 0.293398 -0.314872 6 6 0 -1.503377 1.195518 0.196126 7 1 0 -0.106939 1.534635 1.835020 8 1 0 0.194825 -0.925425 2.238450 9 1 0 -1.642874 2.269715 -0.007252 10 1 0 -0.724582 -2.535938 0.581461 11 1 0 -3.460836 0.393806 0.365135 12 1 0 -2.895403 0.632346 -1.335057 13 1 0 -2.972388 -1.848124 -0.128969 14 1 0 -1.850213 -1.367392 -1.461403 15 6 0 0.080813 0.524562 -1.166359 16 6 0 0.382219 -0.844265 -1.017064 17 1 0 -0.483096 1.006482 -1.963643 18 1 0 0.098001 -1.663833 -1.685076 19 6 0 1.639214 -0.925602 -0.216897 20 6 0 1.075270 1.267962 -0.341351 21 8 0 1.983419 0.362058 0.230405 22 8 0 1.217819 2.450458 -0.070988 23 8 0 2.383074 -1.839354 0.098313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929528 0.9320345 0.6918147 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 475.6991675308 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 -0.006714 0.006776 0.018785 Ang= -2.41 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) = -0.367467387546E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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 0.008078419 0.015920428 0.002640246 2 6 0.005758955 0.000702839 -0.004590963 3 6 0.003659808 0.009637364 -0.000899080 4 6 -0.001055483 0.000046592 -0.000732656 5 6 -0.000098868 -0.000703840 0.001242804 6 6 0.000836921 0.009289485 -0.002682711 7 1 0.002861302 0.003415177 0.000204583 8 1 0.000116305 0.000829595 -0.000123715 9 1 -0.001961073 -0.005096875 -0.000714783 10 1 -0.001828558 -0.003006869 -0.000571799 11 1 0.000143699 0.000415111 -0.000127994 12 1 0.000375948 0.000674022 0.000726746 13 1 -0.000836822 0.001933723 0.001281236 14 1 0.007658335 0.001924438 -0.000785301 15 6 -0.004785191 -0.006604259 -0.000564782 16 6 -0.005501859 -0.004507635 0.001986502 17 1 0.000594092 -0.001751141 -0.000463999 18 1 -0.002692140 -0.001978232 0.000325095 19 6 0.003949219 -0.001463545 -0.001602844 20 6 -0.001148456 -0.014458741 0.007449019 21 8 -0.004503148 -0.003056872 -0.001643497 22 8 -0.007551628 -0.003110240 0.001137681 23 8 -0.002069777 0.000949475 -0.001489789 ------------------------------------------------------------------- Cartesian Forces: Max 0.015920428 RMS 0.004255616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011774239 RMS 0.001753758 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 --- -0.03847 0.00913 0.01153 0.01473 0.01657 Eigenvalues --- 0.01995 0.02329 0.02593 0.02665 0.03024 Eigenvalues --- 0.03054 0.03203 0.03447 0.03721 0.03913 Eigenvalues --- 0.04098 0.04569 0.04835 0.05237 0.05459 Eigenvalues --- 0.05565 0.06358 0.06441 0.06909 0.07146 Eigenvalues --- 0.07629 0.07930 0.08515 0.08936 0.09269 Eigenvalues --- 0.10209 0.10528 0.10779 0.11695 0.12654 Eigenvalues --- 0.13058 0.14455 0.15492 0.16777 0.22786 Eigenvalues --- 0.23413 0.24926 0.26173 0.28930 0.30456 Eigenvalues --- 0.30525 0.31294 0.31399 0.31429 0.31436 Eigenvalues --- 0.31564 0.32683 0.32684 0.32698 0.33351 Eigenvalues --- 0.33556 0.34049 0.35003 0.39846 0.41566 Eigenvalues --- 0.42975 0.84749 0.972081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R9 R18 D107 D90 1 0.41065 0.39821 -0.24741 0.16842 -0.16734 D97 D88 D34 D35 D33 1 -0.16268 0.15278 -0.14553 -0.14499 -0.14239 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02811 0.09104 0.00416 -0.03847 2 R2 0.03524 -0.08348 -0.00100 0.00913 3 R3 -0.00229 0.00570 0.00248 0.01153 4 R4 0.33293 0.03941 -0.00277 0.01473 5 R5 0.03740 -0.09257 -0.00713 0.01657 6 R6 -0.00066 0.00590 0.00378 0.01995 7 R7 0.01329 -0.01933 0.00204 0.02329 8 R8 0.00331 -0.00073 -0.00501 0.02593 9 R9 -0.11967 0.39821 0.00683 0.02665 10 R10 -0.00040 -0.00137 0.00027 0.03024 11 R11 -0.00104 -0.00553 -0.00435 0.03054 12 R12 -0.00300 0.00371 0.00030 0.03203 13 R13 0.00790 -0.02148 -0.00059 0.03447 14 R14 -0.00125 0.00055 0.00216 0.03721 15 R15 -0.00067 0.00052 0.00403 0.03913 16 R16 0.00296 -0.00224 0.00529 0.04098 17 R17 -0.13562 0.41065 0.00029 0.04569 18 R18 0.51623 -0.24741 -0.00546 0.04835 19 R19 0.19605 -0.03386 -0.00050 0.05237 20 R20 0.05788 -0.11069 -0.00695 0.05459 21 R21 0.00765 -0.01660 0.00457 0.05565 22 R22 -0.01041 -0.03148 0.00498 0.06358 23 R23 0.00996 -0.01327 -0.00761 0.06441 24 R24 -0.00760 -0.02807 -0.00792 0.06909 25 R25 -0.00192 -0.00237 -0.00120 0.07146 26 R26 0.00310 -0.00027 0.00482 0.07629 27 R27 -0.00321 -0.00237 -0.00435 0.07930 28 R28 0.00234 0.00502 -0.00074 0.08515 29 A1 -0.01301 0.01596 -0.00051 0.08936 30 A2 0.02182 -0.01667 -0.00269 0.09269 31 A3 0.01139 -0.00953 -0.00204 0.10209 32 A4 -0.01149 -0.00227 0.00026 0.10528 33 A5 -0.08659 0.06735 0.00191 0.10779 34 A6 0.05503 -0.07722 0.00156 0.11695 35 A7 -0.01463 0.00819 0.00159 0.12654 36 A8 0.01670 -0.01110 -0.00036 0.13058 37 A9 -0.00694 -0.00107 0.00030 0.14455 38 A10 -0.02684 0.01488 0.00009 0.15492 39 A11 -0.01730 0.01309 -0.00070 0.16777 40 A12 0.05857 -0.03977 0.00077 0.22786 41 A13 -0.00725 0.01931 -0.00040 0.23413 42 A14 0.05891 -0.04920 -0.00233 0.24926 43 A15 0.00618 -0.02645 0.00179 0.26173 44 A16 -0.00891 0.00646 0.00102 0.28930 45 A17 -0.00057 -0.00140 0.00158 0.30456 46 A18 0.00600 0.00612 0.00122 0.30525 47 A19 0.00749 -0.00037 0.00035 0.31294 48 A20 -0.00526 -0.00856 0.00230 0.31399 49 A21 0.00175 -0.00268 0.00010 0.31429 50 A22 -0.00987 0.01515 0.00111 0.31436 51 A23 0.00346 0.00183 0.00048 0.31564 52 A24 0.00212 0.00536 0.00016 0.32683 53 A25 0.00127 -0.01861 0.00013 0.32684 54 A26 0.00149 0.00398 0.00027 0.32698 55 A27 0.00213 -0.00915 -0.00073 0.33351 56 A28 -0.03126 0.00615 0.00093 0.33556 57 A29 -0.01199 0.02691 0.00018 0.34049 58 A30 0.07939 -0.05358 -0.00013 0.35003 59 A31 -0.00161 0.01147 0.00103 0.39846 60 A32 0.05977 -0.02430 0.00387 0.41566 61 A33 -0.03080 -0.03318 0.00452 0.42975 62 A34 -0.03977 0.07449 0.00271 0.84749 63 A35 -0.06181 0.07408 0.00173 0.97208 64 A36 -0.04107 -0.00445 0.000001000.00000 65 A37 0.07160 -0.07538 0.000001000.00000 66 A38 0.08850 -0.06830 0.000001000.00000 67 A39 -0.02158 0.02512 0.000001000.00000 68 A40 -0.00676 0.02649 0.000001000.00000 69 A41 -0.01609 0.00331 0.000001000.00000 70 A42 0.03141 -0.01441 0.000001000.00000 71 A43 0.02913 -0.07597 0.000001000.00000 72 A44 0.07770 -0.05053 0.000001000.00000 73 A45 -0.02605 0.02858 0.000001000.00000 74 A46 -0.01313 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0.000001000.00000 145 D58 -0.03959 0.07196 0.000001000.00000 146 D59 -0.04542 0.07882 0.000001000.00000 147 D60 -0.05460 0.04663 0.000001000.00000 148 D61 -0.06493 0.05291 0.000001000.00000 149 D62 -0.05799 0.04652 0.000001000.00000 150 D63 -0.10287 0.05827 0.000001000.00000 151 D64 0.01882 -0.06637 0.000001000.00000 152 D65 0.02096 -0.01783 0.000001000.00000 153 D66 -0.10395 0.05732 0.000001000.00000 154 D67 0.01773 -0.06732 0.000001000.00000 155 D68 0.01987 -0.01878 0.000001000.00000 156 D69 -0.09992 0.03822 0.000001000.00000 157 D70 0.02176 -0.08642 0.000001000.00000 158 D71 0.02390 -0.03789 0.000001000.00000 159 D72 -0.01244 0.00618 0.000001000.00000 160 D73 -0.01231 -0.00479 0.000001000.00000 161 D74 -0.03864 0.00744 0.000001000.00000 162 D75 0.00843 0.00677 0.000001000.00000 163 D76 0.00855 -0.00420 0.000001000.00000 164 D77 -0.01778 0.00803 0.000001000.00000 165 D78 -0.00428 0.01391 0.000001000.00000 166 D79 -0.00416 0.00294 0.000001000.00000 167 D80 -0.03048 0.01516 0.000001000.00000 168 D81 0.06690 -0.05559 0.000001000.00000 169 D82 0.10292 -0.13881 0.000001000.00000 170 D83 -0.00381 0.00071 0.000001000.00000 171 D84 0.05025 -0.10018 0.000001000.00000 172 D85 -0.09576 0.05743 0.000001000.00000 173 D86 -0.05407 0.09606 0.000001000.00000 174 D87 0.00000 -0.00483 0.000001000.00000 175 D88 -0.14602 0.15278 0.000001000.00000 176 D89 0.07966 -0.06646 0.000001000.00000 177 D90 0.13373 -0.16734 0.000001000.00000 178 D91 -0.01228 -0.00973 0.000001000.00000 179 D92 -0.00807 -0.00486 0.000001000.00000 180 D93 -0.00450 0.01012 0.000001000.00000 181 D94 0.01323 -0.00737 0.000001000.00000 182 D95 0.00785 0.01838 0.000001000.00000 183 D96 0.01142 0.03336 0.000001000.00000 184 D97 0.13837 -0.16268 0.000001000.00000 185 D98 0.13299 -0.13693 0.000001000.00000 186 D99 0.13656 -0.12196 0.000001000.00000 187 D100 -0.09456 0.07688 0.000001000.00000 188 D101 0.06685 -0.09619 0.000001000.00000 189 D102 -0.04479 0.02727 0.000001000.00000 190 D103 -0.04176 0.05388 0.000001000.00000 191 D104 0.01344 -0.00348 0.000001000.00000 192 D105 0.01647 0.02314 0.000001000.00000 193 D106 -0.12151 0.14181 0.000001000.00000 194 D107 -0.11848 0.16842 0.000001000.00000 195 D108 -0.00978 0.01631 0.000001000.00000 196 D109 -0.01210 -0.00516 0.000001000.00000 197 D110 -0.06836 0.04500 0.000001000.00000 198 D111 0.00030 -0.01998 0.000001000.00000 199 D112 -0.00219 -0.03169 0.000001000.00000 200 D113 -0.04268 0.01546 0.000001000.00000 201 D114 -0.09273 0.03694 0.000001000.00000 202 D115 -0.08928 0.05286 0.000001000.00000 RFO step: Lambda0=4.452383648D-04 Lambda=-1.07518724D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.795 Iteration 1 RMS(Cart)= 0.02575199 RMS(Int)= 0.00044544 Iteration 2 RMS(Cart)= 0.00041443 RMS(Int)= 0.00021278 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00021278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63940 0.00443 0.00000 0.00548 0.00542 2.64482 R2 2.63380 -0.00267 0.00000 0.00063 0.00063 2.63442 R3 2.08807 0.00046 0.00000 -0.00206 -0.00212 2.08595 R4 4.57801 0.01177 0.00000 0.18393 0.18369 4.76171 R5 2.64104 -0.00266 0.00000 0.00176 0.00155 2.64259 R6 2.07950 0.00032 0.00000 0.00103 0.00103 2.08053 R7 2.82856 -0.00031 0.00000 0.00094 0.00067 2.82922 R8 2.08526 0.00022 0.00000 0.00145 0.00145 2.08671 R9 3.94418 0.00967 0.00000 0.05018 0.05027 3.99445 R10 2.86572 0.00108 0.00000 0.00513 0.00536 2.87108 R11 2.11971 -0.00009 0.00000 -0.00091 -0.00091 2.11880 R12 2.12784 0.00206 0.00000 0.00135 0.00146 2.12930 R13 2.81153 0.00130 0.00000 0.00539 0.00547 2.81700 R14 2.12569 0.00039 0.00000 0.00165 0.00165 2.12733 R15 2.12228 0.00015 0.00000 0.00064 0.00064 2.12292 R16 2.08275 0.00017 0.00000 0.00058 0.00058 2.08333 R17 4.14716 0.00708 0.00000 0.02602 0.02578 4.17295 R18 4.71546 0.00862 0.00000 0.16385 0.16428 4.87974 R19 3.74788 0.00560 0.00000 0.09483 0.09516 3.84304 R20 2.66366 0.00143 0.00000 0.00907 0.00884 2.67250 R21 2.05789 0.00061 0.00000 0.00284 0.00284 2.06074 R22 2.81704 0.00011 0.00000 0.00083 0.00066 2.81770 R23 2.06898 0.00055 0.00000 0.00197 0.00178 2.07076 R24 2.82001 0.00150 0.00000 0.00541 0.00560 2.82561 R25 2.65681 0.00224 0.00000 0.00998 0.01019 2.66701 R26 2.30487 0.00182 0.00000 0.00282 0.00282 2.30768 R27 2.65391 0.00306 0.00000 0.01305 0.01299 2.66689 R28 2.30803 0.00265 0.00000 0.00335 0.00311 2.31114 A1 2.06182 -0.00010 0.00000 -0.00209 -0.00228 2.05954 A2 2.09969 0.00067 0.00000 0.00389 0.00389 2.10358 A3 1.74525 0.00079 0.00000 0.00737 0.00718 1.75243 A4 2.11230 -0.00073 0.00000 -0.00713 -0.00772 2.10458 A5 1.44192 -0.00069 0.00000 -0.03305 -0.03298 1.40894 A6 1.40482 -0.00121 0.00000 -0.01035 -0.01047 1.39435 A7 2.06887 -0.00010 0.00000 -0.00204 -0.00224 2.06663 A8 2.09966 -0.00018 0.00000 -0.00030 -0.00024 2.09942 A9 2.09705 0.00016 0.00000 -0.00023 -0.00018 2.09687 A10 2.13561 -0.00014 0.00000 -0.00784 -0.00805 2.12756 A11 2.07548 -0.00003 0.00000 -0.00110 -0.00110 2.07438 A12 1.66838 0.00019 0.00000 0.00527 0.00528 1.67365 A13 1.99793 0.00019 0.00000 0.01002 0.01024 2.00817 A14 1.60318 0.00043 0.00000 0.01750 0.01748 1.62066 A15 1.80481 -0.00070 0.00000 -0.02661 -0.02654 1.77827 A16 1.97727 0.00008 0.00000 -0.00174 -0.00208 1.97519 A17 1.91131 -0.00057 0.00000 -0.00153 -0.00130 1.91001 A18 1.88886 0.00056 0.00000 0.00678 0.00647 1.89532 A19 1.93894 0.00011 0.00000 -0.00514 -0.00524 1.93370 A20 1.87529 -0.00028 0.00000 0.00367 0.00425 1.87954 A21 1.86796 0.00013 0.00000 -0.00158 -0.00167 1.86629 A22 1.96967 -0.00013 0.00000 -0.00221 -0.00230 1.96736 A23 1.92386 0.00021 0.00000 -0.00154 -0.00167 1.92218 A24 1.90349 0.00008 0.00000 0.00601 0.00610 1.90959 A25 1.88175 -0.00015 0.00000 -0.00847 -0.00835 1.87340 A26 1.91403 0.00024 0.00000 0.01160 0.01148 1.92551 A27 1.86832 -0.00024 0.00000 -0.00567 -0.00564 1.86268 A28 2.10219 -0.00064 0.00000 -0.01482 -0.01550 2.08670 A29 2.08675 0.00028 0.00000 0.00820 0.00861 2.09536 A30 1.53093 0.00135 0.00000 0.03175 0.03211 1.56304 A31 2.02285 0.00043 0.00000 0.00975 0.01005 2.03291 A32 1.69019 0.00136 0.00000 0.02673 0.02695 1.71713 A33 1.84916 -0.00299 0.00000 -0.06888 -0.06899 1.78017 A34 1.69252 0.00221 0.00000 0.01850 0.01832 1.71083 A35 1.95979 -0.00025 0.00000 -0.02399 -0.02423 1.93556 A36 1.96655 -0.00202 0.00000 -0.02947 -0.02961 1.93694 A37 1.51621 0.00083 0.00000 0.01235 0.01214 1.52834 A38 1.55629 0.00058 0.00000 0.02369 0.02378 1.58007 A39 2.23703 -0.00024 0.00000 -0.00959 -0.00966 2.22737 A40 1.85773 0.00069 0.00000 0.00573 0.00607 1.86380 A41 2.12933 -0.00026 0.00000 0.00219 0.00194 2.13127 A42 1.79896 0.00072 0.00000 0.01991 0.01999 1.81895 A43 1.61979 -0.00134 0.00000 -0.01856 -0.01852 1.60127 A44 1.70852 0.00120 0.00000 0.01884 0.01869 1.72721 A45 2.22283 -0.00035 0.00000 -0.00490 -0.00504 2.21778 A46 1.86486 0.00008 0.00000 -0.00048 -0.00079 1.86407 A47 2.10020 0.00013 0.00000 -0.00223 -0.00195 2.09825 A48 1.64517 0.00161 0.00000 0.02521 0.02516 1.67033 A49 1.90382 -0.00038 0.00000 -0.00290 -0.00280 1.90102 A50 2.33661 0.00238 0.00000 0.01432 0.01426 2.35087 A51 2.04274 -0.00200 0.00000 -0.01145 -0.01151 2.03123 A52 1.35080 -0.00081 0.00000 -0.02202 -0.02198 1.32882 A53 1.64771 0.00072 0.00000 0.00152 0.00167 1.64938 A54 1.69898 0.00006 0.00000 0.00797 0.00805 1.70703 A55 1.91242 -0.00038 0.00000 -0.00609 -0.00617 1.90625 A56 2.32292 0.00192 0.00000 0.02184 0.02173 2.34465 A57 2.04759 -0.00155 0.00000 -0.01614 -0.01611 2.03149 A58 1.87858 -0.00009 0.00000 0.00445 0.00425 1.88283 A59 1.31996 0.00002 0.00000 -0.00041 -0.00075 1.31920 D1 0.15043 0.00007 0.00000 -0.01793 -0.01803 0.13239 D2 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-1.48997 0.00065 0.00000 0.02514 0.02522 -1.46476 D40 2.61812 0.00089 0.00000 0.03432 0.03455 2.65267 D41 0.58760 0.00073 0.00000 0.03324 0.03364 0.62124 D42 -1.03550 -0.00010 0.00000 -0.00208 -0.00221 -1.03771 D43 2.98877 0.00055 0.00000 0.00437 0.00455 2.99332 D44 0.87434 0.00050 0.00000 0.00754 0.00765 0.88199 D45 1.10725 -0.00016 0.00000 -0.00706 -0.00721 1.10004 D46 -1.15167 0.00049 0.00000 -0.00062 -0.00045 -1.15212 D47 3.01708 0.00044 0.00000 0.00256 0.00265 3.01973 D48 3.12677 0.00005 0.00000 0.00424 0.00400 3.13077 D49 0.86786 0.00070 0.00000 0.01069 0.01076 0.87861 D50 -1.24658 0.00065 0.00000 0.01386 0.01386 -1.23272 D51 0.34793 0.00017 0.00000 -0.00769 -0.00764 0.34029 D52 -1.75707 0.00031 0.00000 0.00573 0.00572 -1.75135 D53 2.47971 0.00044 0.00000 0.00992 0.00992 2.48963 D54 2.50798 -0.00044 0.00000 -0.01501 -0.01493 2.49305 D55 0.40297 -0.00030 0.00000 -0.00159 -0.00157 0.40140 D56 -1.64343 -0.00017 0.00000 0.00260 0.00263 -1.64080 D57 -1.73743 -0.00039 0.00000 -0.01755 -0.01731 -1.75474 D58 2.44075 -0.00025 0.00000 -0.00413 -0.00395 2.43680 D59 0.39435 -0.00012 0.00000 0.00006 0.00025 0.39459 D60 -0.19900 -0.00176 0.00000 -0.03926 -0.03871 -0.23772 D61 1.94198 -0.00150 0.00000 -0.03521 -0.03486 1.90712 D62 -2.25745 -0.00145 0.00000 -0.04015 -0.03966 -2.29711 D63 -0.70978 -0.00107 0.00000 -0.03640 -0.03613 -0.74591 D64 2.83037 -0.00133 0.00000 -0.04686 -0.04682 2.78355 D65 0.88496 0.00122 0.00000 0.01449 0.01457 0.89953 D66 1.41911 -0.00100 0.00000 -0.04566 -0.04544 1.37367 D67 -1.32392 -0.00126 0.00000 -0.05612 -0.05613 -1.38005 D68 3.01386 0.00129 0.00000 0.00522 0.00526 3.01911 D69 -2.83563 -0.00125 0.00000 -0.05091 -0.05072 -2.88635 D70 0.70453 -0.00151 0.00000 -0.06138 -0.06142 0.64311 D71 -1.24088 0.00104 0.00000 -0.00003 -0.00003 -1.24091 D72 1.03774 -0.00034 0.00000 -0.01083 -0.01044 1.02730 D73 -2.96973 -0.00077 0.00000 -0.02374 -0.02340 -2.99313 D74 -0.83847 -0.00112 0.00000 -0.02391 -0.02327 -0.86174 D75 -1.06358 0.00012 0.00000 -0.00022 -0.00065 -1.06423 D76 1.21212 -0.00031 0.00000 -0.01312 -0.01360 1.19852 D77 -2.93980 -0.00066 0.00000 -0.01330 -0.01347 -2.95327 D78 3.13460 0.00001 0.00000 -0.00074 -0.00086 3.13373 D79 -0.87288 -0.00042 0.00000 -0.01365 -0.01382 -0.88670 D80 1.25838 -0.00077 0.00000 -0.01383 -0.01369 1.24469 D81 -0.59754 0.00119 0.00000 0.01465 0.01503 -0.58252 D82 -0.73544 0.00063 0.00000 0.02917 0.02918 -0.70626 D83 0.01398 0.00022 0.00000 0.00501 0.00505 0.01903 D84 1.82769 -0.00111 0.00000 -0.00495 -0.00495 1.82274 D85 -1.77616 -0.00137 0.00000 -0.02256 -0.02249 -1.79865 D86 -1.81283 0.00106 0.00000 0.02073 0.02066 -1.79217 D87 0.00088 -0.00027 0.00000 0.01077 0.01066 0.01154 D88 2.68022 -0.00053 0.00000 -0.00685 -0.00689 2.67334 D89 1.69187 0.00051 0.00000 0.02446 0.02434 1.71621 D90 -2.77760 -0.00082 0.00000 0.01450 0.01434 -2.76326 D91 -0.09826 -0.00108 0.00000 -0.00312 -0.00321 -0.10146 D92 2.02826 -0.00057 0.00000 -0.01078 -0.01062 2.01764 D93 -1.08755 0.00001 0.00000 0.00919 0.00961 -1.07793 D94 -1.52639 0.00071 0.00000 0.01683 0.01655 -1.50984 D95 0.04846 0.00128 0.00000 0.01201 0.01208 0.06054 D96 -3.06735 0.00186 0.00000 0.03198 0.03232 -3.03503 D97 1.95073 0.00021 0.00000 0.02336 0.02302 1.97375 D98 -2.75760 0.00079 0.00000 0.01854 0.01855 -2.73905 D99 0.40977 0.00137 0.00000 0.03851 0.03879 0.44856 D100 -1.05879 -0.00129 0.00000 -0.02827 -0.02844 -1.08723 D101 2.60008 -0.00095 0.00000 -0.00882 -0.00892 2.59117 D102 -1.73642 -0.00076 0.00000 -0.03538 -0.03546 -1.77187 D103 1.41228 -0.00093 0.00000 -0.02888 -0.02891 1.38336 D104 0.11877 0.00046 0.00000 -0.00746 -0.00742 0.11135 D105 -3.01572 0.00029 0.00000 -0.00097 -0.00088 -3.01660 D106 2.83714 0.00007 0.00000 -0.02448 -0.02453 2.81261 D107 -0.29735 -0.00011 0.00000 -0.01799 -0.01799 -0.31534 D108 -0.08774 0.00033 0.00000 0.01458 0.01459 -0.07316 D109 3.04810 0.00049 0.00000 0.00943 0.00951 3.05761 D110 1.39047 -0.00158 0.00000 -0.03928 -0.03918 1.35129 D111 0.02603 -0.00097 0.00000 -0.01641 -0.01644 0.00959 D112 -3.13675 -0.00139 0.00000 -0.03220 -0.03199 3.11444 D113 0.25973 -0.00116 0.00000 -0.01699 -0.01647 0.24326 D114 1.64880 -0.00228 0.00000 -0.04066 -0.04040 1.60840 D115 -1.46545 -0.00169 0.00000 -0.01965 -0.01923 -1.48468 Item Value Threshold Converged? Maximum Force 0.011774 0.000450 NO RMS Force 0.001754 0.000300 NO Maximum Displacement 0.109656 0.001800 NO RMS Displacement 0.025790 0.001200 NO Predicted change in Energy=-5.796787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.001473 0.305031 -0.020644 2 6 0 -0.569135 0.295969 -1.351741 3 6 0 0.565191 -0.454064 -1.677747 4 6 0 1.674637 -0.677303 -0.697552 5 6 0 1.287827 -0.335046 0.731273 6 6 0 -0.188381 -0.301242 0.935790 7 1 0 -2.029019 0.618510 0.232997 8 1 0 -1.216108 0.694532 -2.148426 9 1 0 -0.543365 -0.409219 1.973925 10 1 0 0.852446 -0.551637 -2.739494 11 1 0 1.688250 0.679863 1.008584 12 1 0 1.762219 -1.072626 1.433383 13 1 0 2.577197 -0.093419 -1.016297 14 1 0 1.962637 -1.766359 -0.722784 15 6 0 -0.677902 -2.275280 0.075663 16 6 0 -0.302608 -2.341310 -1.286258 17 1 0 -0.167150 -2.722101 0.929281 18 1 0 0.562952 -2.864258 -1.708290 19 6 0 -1.556050 -2.192087 -2.087747 20 6 0 -2.131303 -1.943679 0.106284 21 8 0 -2.624562 -1.894577 -1.215055 22 8 0 -2.929065 -1.678838 0.994637 23 8 0 -1.832940 -2.281677 -3.273736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399577 0.000000 3 C 2.403466 1.398400 0.000000 4 C 2.929974 2.531745 1.497160 0.000000 5 C 2.493185 2.861020 2.517885 1.519310 0.000000 6 C 1.394077 2.394667 2.724297 2.506005 1.490691 7 H 1.103836 2.178689 3.395774 4.032632 3.486978 8 H 2.173761 1.100970 2.171138 3.513314 3.952517 9 H 2.167561 3.399707 3.816492 3.482555 2.214260 10 H 3.400447 2.159904 1.104239 2.204839 3.504667 11 H 2.904208 3.288510 3.124649 2.180134 1.125736 12 H 3.413228 3.881388 3.390372 2.169063 1.123401 13 H 3.735902 3.188032 2.148430 1.121220 2.185145 14 H 3.683695 3.325455 2.141711 1.126775 2.149025 15 C 2.602303 2.942896 2.817189 2.947173 2.838736 16 C 3.015512 2.651521 2.113773 2.650470 3.259603 17 H 3.280546 3.804392 3.532266 3.196867 2.802534 18 H 3.916627 3.375764 2.410389 2.653339 3.588011 19 C 3.288779 2.775991 2.772812 3.829432 4.413967 20 C 2.519787 3.095518 3.559887 4.090848 3.829982 21 O 2.983171 3.006984 3.530394 4.498074 4.639732 22 O 2.946548 3.869706 4.566348 5.006061 4.433657 23 O 4.238514 3.454783 3.411507 4.638301 5.437707 6 7 8 9 10 6 C 0.000000 7 H 2.174353 0.000000 8 H 3.400026 2.517494 0.000000 9 H 1.102450 2.508830 4.320258 0.000000 10 H 3.828019 4.302067 2.486205 4.917813 0.000000 11 H 2.118870 3.797814 4.289782 2.664223 4.032772 12 H 2.155800 4.321383 4.982232 2.459270 4.302559 13 H 3.391497 4.825433 4.036304 4.333481 2.480754 14 H 3.086148 4.747045 4.265309 3.923533 2.602920 15 C 2.208229 3.197545 3.749136 2.665274 3.638409 16 C 3.018679 3.748222 3.285446 3.797333 2.578560 17 H 2.420962 3.887294 4.716564 2.565589 4.382966 18 H 3.758286 4.755690 4.002969 4.561783 2.548608 19 C 3.819370 3.675460 2.907200 4.549871 2.986085 20 C 2.675935 2.567359 3.589075 2.892093 4.351895 21 O 3.619368 2.960935 3.091668 4.087452 4.027032 22 O 3.067994 2.582245 4.294875 2.874457 5.432692 23 O 4.934248 4.554856 3.241084 5.719008 3.238788 11 12 13 14 15 11 H 0.000000 12 H 1.804756 0.000000 13 H 2.342720 2.761154 0.000000 14 H 3.009473 2.273871 1.806256 0.000000 15 C 3.898960 3.040390 4.067993 2.805168 0.000000 16 C 4.284543 3.642735 3.663219 2.404040 1.414226 17 H 3.875843 2.587924 4.269272 2.859852 1.090495 18 H 4.605269 3.810288 3.494794 2.033648 2.251467 19 C 5.325490 4.966131 4.757746 3.798095 2.336323 20 C 4.720817 4.204692 5.182048 4.180807 1.491064 21 O 5.492965 5.189766 5.508355 4.615318 2.366511 22 O 5.184908 4.750593 6.072589 5.185166 2.503596 23 O 6.285521 6.045158 5.416070 4.602099 3.542969 16 17 18 19 20 16 C 0.000000 17 H 2.252102 0.000000 18 H 1.095801 2.740445 0.000000 19 C 1.495248 3.363393 2.255210 0.000000 20 C 2.332683 2.267414 3.376264 2.281752 0.000000 21 O 2.365610 3.364795 3.368057 1.411319 1.411259 22 O 3.541134 2.953108 4.572223 3.413164 1.223003 23 O 2.509091 4.542486 2.920671 1.221174 3.409956 21 22 23 21 O 0.000000 22 O 2.240983 0.000000 23 O 2.239349 4.447912 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 -0.718949 0.782747 1.281546 2 6 0 -0.565393 -0.598141 1.450026 3 6 0 -1.028995 -1.447212 0.440236 4 6 0 -2.198765 -1.086424 -0.421714 5 6 0 -2.574788 0.383041 -0.334644 6 6 0 -1.468157 1.230191 0.194379 7 1 0 -0.119946 1.490672 1.880287 8 1 0 0.081587 -0.991461 2.249307 9 1 0 -1.522106 2.307579 -0.033044 10 1 0 -0.819409 -2.528764 0.515490 11 1 0 -3.457287 0.517198 0.351270 12 1 0 -2.894725 0.747245 -1.348067 13 1 0 -3.072414 -1.737216 -0.156493 14 1 0 -1.936934 -1.309851 -1.494629 15 6 0 0.134037 0.553541 -1.166281 16 6 0 0.370935 -0.832958 -1.019532 17 1 0 -0.402202 1.055571 -1.972255 18 1 0 0.060294 -1.632013 -1.702022 19 6 0 1.623466 -0.974721 -0.215270 20 6 0 1.154597 1.255079 -0.335875 21 8 0 2.030070 0.302214 0.227370 22 8 0 1.350056 2.422282 -0.027379 23 8 0 2.334275 -1.913223 0.109125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2819200 0.9077817 0.6780216 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 473.2499622826 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.006995 0.005712 0.017497 Ang= -2.26 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) = -0.428486817719E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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 0.006114218 0.004965799 0.002729284 2 6 0.005713502 -0.003335987 -0.002877246 3 6 0.001750928 0.011112980 0.000081907 4 6 -0.003500403 -0.002261393 0.000013403 5 6 -0.001781887 -0.001533018 0.000848971 6 6 0.000912141 0.007877892 -0.003173660 7 1 0.002292505 0.003176455 -0.000290757 8 1 0.000439847 0.000869935 0.000355773 9 1 -0.000968946 -0.002869407 -0.001228382 10 1 -0.001247051 -0.002595212 0.000606444 11 1 0.000234068 0.000042420 -0.000480271 12 1 -0.000723322 0.000431776 -0.000257979 13 1 -0.000652033 0.001982284 0.000837950 14 1 0.005178433 0.002192519 -0.001219728 15 6 -0.002661793 -0.002263972 -0.007233127 16 6 -0.009132178 -0.004771788 0.006764056 17 1 0.000204333 -0.000001865 -0.001016093 18 1 -0.002739637 -0.000467165 0.000994119 19 6 0.000510254 0.000515955 0.002319694 20 6 -0.001614699 -0.006363227 0.001016956 21 8 0.002269637 -0.003443776 0.000568111 22 8 -0.001202304 -0.004249637 -0.001836498 23 8 0.000604387 0.000988432 0.002477074 ------------------------------------------------------------------- Cartesian Forces: Max 0.011112980 RMS 0.003283099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006845225 RMS 0.001358495 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 --- -0.03624 0.00897 0.01180 0.01428 0.01495 Eigenvalues --- 0.01919 0.02291 0.02439 0.02643 0.03003 Eigenvalues --- 0.03060 0.03203 0.03394 0.03709 0.03859 Eigenvalues --- 0.04089 0.04589 0.04798 0.05277 0.05392 Eigenvalues --- 0.05594 0.06255 0.06375 0.06799 0.07215 Eigenvalues --- 0.07550 0.07823 0.08504 0.08803 0.09191 Eigenvalues --- 0.10182 0.10435 0.10692 0.11582 0.12708 Eigenvalues --- 0.13140 0.14412 0.15422 0.16856 0.22722 Eigenvalues --- 0.23471 0.24931 0.26346 0.29138 0.30490 Eigenvalues --- 0.30585 0.31294 0.31428 0.31429 0.31494 Eigenvalues --- 0.31640 0.32684 0.32685 0.32707 0.33438 Eigenvalues --- 0.33561 0.34049 0.34963 0.39907 0.41584 Eigenvalues --- 0.43069 0.85184 0.972051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R9 R18 D107 D90 1 0.42152 0.40990 -0.20729 0.16585 -0.16347 D97 D88 D98 D30 D106 1 -0.15901 0.15629 -0.13608 0.13464 0.13413 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02631 0.09270 0.00528 -0.03624 2 R2 0.03496 -0.08237 -0.00186 0.00897 3 R3 -0.00334 0.00552 0.00118 0.01180 4 R4 0.32808 0.09005 0.00879 0.01428 5 R5 0.03628 -0.09032 -0.00006 0.01495 6 R6 -0.00074 0.00626 0.00165 0.01919 7 R7 0.01332 -0.01830 0.00200 0.02291 8 R8 0.00359 -0.00010 0.00405 0.02439 9 R9 -0.11959 0.40990 -0.00047 0.02643 10 R10 0.00129 -0.00055 0.00159 0.03003 11 R11 -0.00109 -0.00600 -0.00082 0.03060 12 R12 -0.00276 0.00264 0.00009 0.03203 13 R13 0.00936 -0.02055 -0.00066 0.03394 14 R14 -0.00114 0.00089 0.00137 0.03709 15 R15 -0.00067 0.00097 0.00220 0.03859 16 R16 0.00325 -0.00193 0.00233 0.04089 17 R17 -0.14167 0.42152 -0.00018 0.04589 18 R18 0.51863 -0.20729 -0.00326 0.04798 19 R19 0.19806 -0.00812 -0.00157 0.05277 20 R20 0.05532 -0.10799 -0.00345 0.05392 21 R21 0.00820 -0.01599 -0.00084 0.05594 22 R22 -0.00879 -0.03113 0.00391 0.06255 23 R23 0.00938 -0.01193 0.00079 0.06375 24 R24 -0.00467 -0.02617 0.00252 0.06799 25 R25 0.00031 0.00125 -0.00002 0.07215 26 R26 0.00298 0.00060 0.00164 0.07550 27 R27 -0.00155 0.00191 -0.00158 0.07823 28 R28 0.00239 0.00599 -0.00034 0.08504 29 A1 -0.01278 0.01645 -0.00054 0.08803 30 A2 0.02225 -0.01766 -0.00145 0.09191 31 A3 0.01014 -0.00780 -0.00153 0.10182 32 A4 -0.01272 -0.00542 -0.00026 0.10435 33 A5 -0.08671 0.05628 0.00064 0.10692 34 A6 0.05648 -0.08203 0.00088 0.11582 35 A7 -0.01509 0.00891 0.00130 0.12708 36 A8 0.01677 -0.01185 -0.00011 0.13140 37 A9 -0.00571 -0.00248 0.00002 0.14412 38 A10 -0.02959 0.01368 0.00025 0.15422 39 A11 -0.01515 0.01242 -0.00124 0.16856 40 A12 0.05586 -0.03944 0.00094 0.22722 41 A13 -0.00425 0.02354 -0.00104 0.23471 42 A14 0.05817 -0.04459 -0.00004 0.24931 43 A15 0.00498 -0.03856 0.00079 0.26346 44 A16 -0.00964 0.00787 0.00171 0.29138 45 A17 -0.00045 -0.00133 -0.00122 0.30490 46 A18 0.00612 0.00705 -0.00204 0.30585 47 A19 0.00543 -0.00360 0.00005 0.31294 48 A20 -0.00201 -0.00763 0.00027 0.31428 49 A21 0.00117 -0.00280 -0.00074 0.31429 50 A22 -0.00979 0.01524 -0.00031 0.31494 51 A23 0.00249 0.00011 -0.00194 0.31640 52 A24 0.00331 0.00828 -0.00058 0.32684 53 A25 0.00075 -0.02269 -0.00024 0.32685 54 A26 0.00230 0.00876 -0.00151 0.32707 55 A27 0.00150 -0.01170 -0.00359 0.33438 56 A28 -0.03526 0.00255 0.00051 0.33561 57 A29 -0.00826 0.02993 -0.00039 0.34049 58 A30 0.08065 -0.04542 -0.00316 0.34963 59 A31 0.00115 0.01438 0.00859 0.39907 60 A32 0.05880 -0.01770 -0.00004 0.41584 61 A33 -0.03339 -0.05657 -0.00579 0.43069 62 A34 -0.04317 0.08157 -0.00235 0.85184 63 A35 -0.06373 0.06652 -0.00257 0.97205 64 A36 -0.03987 -0.01168 0.000001000.00000 65 A37 0.07041 -0.07553 0.000001000.00000 66 A38 0.08800 -0.06358 0.000001000.00000 67 A39 -0.02358 0.02212 0.000001000.00000 68 A40 -0.00425 0.02841 0.000001000.00000 69 A41 -0.01686 0.00640 0.000001000.00000 70 A42 0.03134 -0.00717 0.000001000.00000 71 A43 0.02895 -0.08258 0.000001000.00000 72 A44 0.07497 -0.04728 0.000001000.00000 73 A45 -0.02796 0.02911 0.000001000.00000 74 A46 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0.000001000.00000 145 D58 -0.04229 0.07564 0.000001000.00000 146 D59 -0.04751 0.08489 0.000001000.00000 147 D60 -0.05723 0.03327 0.000001000.00000 148 D61 -0.06648 0.04240 0.000001000.00000 149 D62 -0.06053 0.03266 0.000001000.00000 150 D63 -0.09754 0.04445 0.000001000.00000 151 D64 0.01900 -0.08951 0.000001000.00000 152 D65 0.02382 -0.01826 0.000001000.00000 153 D66 -0.10001 0.03859 0.000001000.00000 154 D67 0.01654 -0.09537 0.000001000.00000 155 D68 0.02135 -0.02412 0.000001000.00000 156 D69 -0.09659 0.01651 0.000001000.00000 157 D70 0.01996 -0.11745 0.000001000.00000 158 D71 0.02477 -0.04620 0.000001000.00000 159 D72 -0.01234 0.00079 0.000001000.00000 160 D73 -0.01623 -0.01284 0.000001000.00000 161 D74 -0.03812 -0.00243 0.000001000.00000 162 D75 0.00561 0.00706 0.000001000.00000 163 D76 0.00172 -0.00657 0.000001000.00000 164 D77 -0.02017 0.00384 0.000001000.00000 165 D78 -0.00520 0.01395 0.000001000.00000 166 D79 -0.00909 0.00032 0.000001000.00000 167 D80 -0.03098 0.01073 0.000001000.00000 168 D81 0.06777 -0.05502 0.000001000.00000 169 D82 0.10733 -0.13149 0.000001000.00000 170 D83 -0.00265 0.00315 0.000001000.00000 171 D84 0.04973 -0.09972 0.000001000.00000 172 D85 -0.09217 0.05378 0.000001000.00000 173 D86 -0.05143 0.10566 0.000001000.00000 174 D87 0.00095 0.00278 0.000001000.00000 175 D88 -0.14095 0.15629 0.000001000.00000 176 D89 0.08071 -0.06059 0.000001000.00000 177 D90 0.13308 -0.16347 0.000001000.00000 178 D91 -0.00881 -0.00996 0.000001000.00000 179 D92 -0.00621 -0.00687 0.000001000.00000 180 D93 -0.00153 0.01731 0.000001000.00000 181 D94 0.01136 -0.00031 0.000001000.00000 182 D95 0.00734 0.02261 0.000001000.00000 183 D96 0.01202 0.04679 0.000001000.00000 184 D97 0.13651 -0.15901 0.000001000.00000 185 D98 0.13248 -0.13608 0.000001000.00000 186 D99 0.13716 -0.11190 0.000001000.00000 187 D100 -0.09606 0.07216 0.000001000.00000 188 D101 0.06112 -0.09615 0.000001000.00000 189 D102 -0.04996 0.01421 0.000001000.00000 190 D103 -0.04604 0.04593 0.000001000.00000 191 D104 0.00787 -0.00783 0.000001000.00000 192 D105 0.01179 0.02389 0.000001000.00000 193 D106 -0.12462 0.13413 0.000001000.00000 194 D107 -0.12070 0.16585 0.000001000.00000 195 D108 -0.00457 0.02304 0.000001000.00000 196 D109 -0.00745 -0.00194 0.000001000.00000 197 D110 -0.07182 0.03175 0.000001000.00000 198 D111 -0.00260 -0.02653 0.000001000.00000 199 D112 -0.00559 -0.04450 0.000001000.00000 200 D113 -0.03975 0.01162 0.000001000.00000 201 D114 -0.09091 0.02405 0.000001000.00000 202 D115 -0.08646 0.04957 0.000001000.00000 RFO step: Lambda0=7.525991984D-04 Lambda=-6.46881883D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.830 Iteration 1 RMS(Cart)= 0.02533477 RMS(Int)= 0.00049239 Iteration 2 RMS(Cart)= 0.00043699 RMS(Int)= 0.00025205 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00025205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64482 0.00091 0.00000 -0.01127 -0.01122 2.63359 R2 2.63442 -0.00477 0.00000 -0.00652 -0.00640 2.62802 R3 2.08595 -0.00027 0.00000 -0.00423 -0.00434 2.08161 R4 4.76171 0.00598 0.00000 0.16389 0.16352 4.92523 R5 2.64259 -0.00603 0.00000 -0.00959 -0.00977 2.63282 R6 2.08053 -0.00020 0.00000 -0.00170 -0.00170 2.07883 R7 2.82922 -0.00217 0.00000 -0.01019 -0.01053 2.81869 R8 2.08671 -0.00068 0.00000 -0.00315 -0.00315 2.08356 R9 3.99445 0.00667 0.00000 0.02937 0.02961 4.02406 R10 2.87108 -0.00152 0.00000 -0.00299 -0.00270 2.86838 R11 2.11880 0.00027 0.00000 0.00184 0.00184 2.12064 R12 2.12930 0.00023 0.00000 -0.00307 -0.00292 2.12638 R13 2.81700 -0.00223 0.00000 -0.00763 -0.00757 2.80943 R14 2.12733 0.00000 0.00000 0.00035 0.00035 2.12768 R15 2.12292 -0.00075 0.00000 -0.00419 -0.00419 2.11873 R16 2.08333 -0.00056 0.00000 -0.00291 -0.00291 2.08042 R17 4.17295 0.00359 0.00000 -0.02057 -0.02068 4.15227 R18 4.87974 0.00490 0.00000 0.19289 0.19306 5.07279 R19 3.84304 0.00257 0.00000 0.08469 0.08510 3.92814 R20 2.67250 -0.00685 0.00000 -0.01323 -0.01358 2.65892 R21 2.06074 -0.00070 0.00000 -0.00088 -0.00088 2.05986 R22 2.81770 -0.00299 0.00000 -0.01480 -0.01478 2.80292 R23 2.07076 -0.00088 0.00000 -0.00392 -0.00425 2.06652 R24 2.82561 -0.00387 0.00000 -0.01623 -0.01603 2.80958 R25 2.66701 -0.00408 0.00000 -0.01126 -0.01111 2.65590 R26 2.30768 -0.00262 0.00000 -0.00405 -0.00405 2.30363 R27 2.66689 -0.00342 0.00000 -0.00974 -0.00985 2.65704 R28 2.31114 -0.00241 0.00000 -0.00621 -0.00637 2.30477 A1 2.05954 0.00012 0.00000 -0.00367 -0.00377 2.05577 A2 2.10358 0.00019 0.00000 0.00345 0.00348 2.10706 A3 1.75243 0.00005 0.00000 0.00856 0.00832 1.76075 A4 2.10458 -0.00038 0.00000 -0.00523 -0.00566 2.09892 A5 1.40894 -0.00016 0.00000 -0.03609 -0.03615 1.37280 A6 1.39435 -0.00035 0.00000 -0.00109 -0.00102 1.39333 A7 2.06663 -0.00019 0.00000 -0.00266 -0.00287 2.06377 A8 2.09942 -0.00026 0.00000 -0.00158 -0.00147 2.09795 A9 2.09687 0.00040 0.00000 0.00241 0.00249 2.09935 A10 2.12756 0.00028 0.00000 -0.00625 -0.00647 2.12109 A11 2.07438 -0.00001 0.00000 0.00175 0.00186 2.07623 A12 1.67365 -0.00012 0.00000 0.00674 0.00683 1.68048 A13 2.00817 -0.00003 0.00000 0.00583 0.00594 2.01411 A14 1.62066 -0.00029 0.00000 0.01405 0.01393 1.63459 A15 1.77827 -0.00016 0.00000 -0.02520 -0.02507 1.75320 A16 1.97519 -0.00019 0.00000 -0.00391 -0.00433 1.97085 A17 1.91001 -0.00061 0.00000 -0.00504 -0.00474 1.90527 A18 1.89532 0.00102 0.00000 0.00973 0.00914 1.90446 A19 1.93370 0.00023 0.00000 -0.00869 -0.00897 1.92473 A20 1.87954 -0.00047 0.00000 0.00972 0.01068 1.89022 A21 1.86629 0.00005 0.00000 -0.00097 -0.00109 1.86520 A22 1.96736 -0.00027 0.00000 -0.00339 -0.00335 1.96402 A23 1.92218 -0.00008 0.00000 -0.00685 -0.00713 1.91506 A24 1.90959 0.00016 0.00000 0.00712 0.00731 1.91690 A25 1.87340 0.00011 0.00000 -0.00461 -0.00450 1.86889 A26 1.92551 0.00003 0.00000 0.00657 0.00636 1.93187 A27 1.86268 0.00007 0.00000 0.00110 0.00114 1.86382 A28 2.08670 -0.00024 0.00000 -0.01165 -0.01234 2.07436 A29 2.09536 0.00031 0.00000 0.00585 0.00635 2.10172 A30 1.56304 0.00060 0.00000 0.03460 0.03506 1.59810 A31 2.03291 0.00003 0.00000 0.00821 0.00844 2.04134 A32 1.71713 0.00080 0.00000 0.02261 0.02258 1.73971 A33 1.78017 -0.00165 0.00000 -0.06437 -0.06455 1.71562 A34 1.71083 0.00016 0.00000 0.00404 0.00379 1.71462 A35 1.93556 -0.00039 0.00000 -0.03072 -0.03115 1.90441 A36 1.93694 -0.00076 0.00000 -0.02277 -0.02299 1.91395 A37 1.52834 0.00021 0.00000 0.01235 0.01215 1.54049 A38 1.58007 0.00073 0.00000 0.03236 0.03260 1.61267 A39 2.22737 -0.00008 0.00000 -0.01046 -0.01047 2.21690 A40 1.86380 0.00029 0.00000 0.00066 0.00096 1.86476 A41 2.13127 -0.00028 0.00000 0.00264 0.00213 2.13340 A42 1.81895 0.00065 0.00000 0.01708 0.01712 1.83608 A43 1.60127 -0.00100 0.00000 -0.01417 -0.01417 1.58711 A44 1.72721 0.00042 0.00000 0.01973 0.01973 1.74693 A45 2.21778 0.00002 0.00000 -0.00348 -0.00374 2.21405 A46 1.86407 0.00015 0.00000 -0.00103 -0.00134 1.86273 A47 2.09825 -0.00015 0.00000 -0.00492 -0.00461 2.09364 A48 1.67033 0.00104 0.00000 0.02674 0.02653 1.69686 A49 1.90102 0.00063 0.00000 0.00458 0.00473 1.90575 A50 2.35087 -0.00015 0.00000 0.00207 0.00196 2.35283 A51 2.03123 -0.00048 0.00000 -0.00651 -0.00662 2.02461 A52 1.32882 -0.00080 0.00000 -0.02817 -0.02826 1.30056 A53 1.64938 0.00089 0.00000 0.00329 0.00354 1.65292 A54 1.70703 0.00027 0.00000 0.01953 0.01959 1.72663 A55 1.90625 -0.00004 0.00000 0.00195 0.00190 1.90815 A56 2.34465 0.00076 0.00000 0.01050 0.01060 2.35525 A57 2.03149 -0.00072 0.00000 -0.01278 -0.01286 2.01863 A58 1.88283 -0.00101 0.00000 -0.00477 -0.00496 1.87787 A59 1.31920 0.00037 0.00000 -0.01090 -0.01118 1.30802 D1 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-1.20328 0.00102 0.00000 0.06850 0.06894 -1.13434 D39 -1.46476 0.00070 0.00000 0.03192 0.03190 -1.43286 D40 2.65267 0.00099 0.00000 0.04984 0.05007 2.70274 D41 0.62124 0.00069 0.00000 0.04832 0.04888 0.67012 D42 -1.03771 -0.00026 0.00000 -0.00244 -0.00242 -1.04013 D43 2.99332 -0.00009 0.00000 0.00204 0.00245 2.99577 D44 0.88199 0.00021 0.00000 0.00736 0.00761 0.88960 D45 1.10004 -0.00004 0.00000 -0.00577 -0.00581 1.09423 D46 -1.15212 0.00013 0.00000 -0.00129 -0.00094 -1.15305 D47 3.01973 0.00043 0.00000 0.00403 0.00423 3.02396 D48 3.13077 -0.00017 0.00000 -0.00012 -0.00027 3.13049 D49 0.87861 0.00000 0.00000 0.00436 0.00460 0.88321 D50 -1.23272 0.00030 0.00000 0.00969 0.00976 -1.22296 D51 0.34029 0.00024 0.00000 -0.01559 -0.01553 0.32476 D52 -1.75135 0.00033 0.00000 -0.00274 -0.00278 -1.75414 D53 2.48963 0.00020 0.00000 -0.00429 -0.00429 2.48533 D54 2.49305 -0.00052 0.00000 -0.03171 -0.03155 2.46150 D55 0.40140 -0.00042 0.00000 -0.01886 -0.01880 0.38260 D56 -1.64080 -0.00056 0.00000 -0.02041 -0.02032 -1.66112 D57 -1.75474 -0.00061 0.00000 -0.03194 -0.03159 -1.78633 D58 2.43680 -0.00052 0.00000 -0.01910 -0.01885 2.41795 D59 0.39459 -0.00065 0.00000 -0.02065 -0.02036 0.37424 D60 -0.23772 -0.00161 0.00000 -0.05501 -0.05419 -0.29190 D61 1.90712 -0.00151 0.00000 -0.04803 -0.04729 1.85984 D62 -2.29711 -0.00146 0.00000 -0.05364 -0.05280 -2.34990 D63 -0.74591 -0.00043 0.00000 -0.02886 -0.02852 -0.77443 D64 2.78355 -0.00077 0.00000 -0.03687 -0.03677 2.74678 D65 0.89953 0.00068 0.00000 0.02235 0.02274 0.92227 D66 1.37367 -0.00063 0.00000 -0.04266 -0.04247 1.33120 D67 -1.38005 -0.00097 0.00000 -0.05068 -0.05072 -1.43077 D68 3.01911 0.00049 0.00000 0.00855 0.00879 3.02790 D69 -2.88635 -0.00046 0.00000 -0.04049 -0.04032 -2.92667 D70 0.64311 -0.00080 0.00000 -0.04851 -0.04857 0.59454 D71 -1.24091 0.00065 0.00000 0.01072 0.01094 -1.22997 D72 1.02730 -0.00045 0.00000 -0.01172 -0.01135 1.01595 D73 -2.99313 -0.00064 0.00000 -0.02352 -0.02327 -3.01641 D74 -0.86174 -0.00096 0.00000 -0.02250 -0.02192 -0.88366 D75 -1.06423 -0.00036 0.00000 -0.00735 -0.00770 -1.07193 D76 1.19852 -0.00056 0.00000 -0.01915 -0.01963 1.17889 D77 -2.95327 -0.00087 0.00000 -0.01813 -0.01828 -2.97155 D78 3.13373 -0.00018 0.00000 -0.00485 -0.00497 3.12876 D79 -0.88670 -0.00037 0.00000 -0.01664 -0.01690 -0.90360 D80 1.24469 -0.00069 0.00000 -0.01562 -0.01555 1.22914 D81 -0.58252 0.00033 0.00000 0.01154 0.01165 -0.57087 D82 -0.70626 0.00028 0.00000 0.04718 0.04695 -0.65931 D83 0.01903 0.00012 0.00000 0.00616 0.00614 0.02517 D84 1.82274 -0.00066 0.00000 0.00010 -0.00006 1.82268 D85 -1.79865 -0.00064 0.00000 -0.02156 -0.02167 -1.82032 D86 -1.79217 0.00056 0.00000 0.01529 0.01537 -1.77680 D87 0.01154 -0.00022 0.00000 0.00924 0.00917 0.02071 D88 2.67334 -0.00020 0.00000 -0.01243 -0.01244 2.66090 D89 1.71621 0.00079 0.00000 0.03489 0.03498 1.75120 D90 -2.76326 0.00002 0.00000 0.02884 0.02879 -2.73448 D91 -0.10146 0.00003 0.00000 0.00717 0.00717 -0.09429 D92 2.01764 -0.00028 0.00000 -0.01170 -0.01166 2.00597 D93 -1.07793 -0.00036 0.00000 -0.00194 -0.00176 -1.07969 D94 -1.50984 -0.00045 0.00000 0.00825 0.00806 -1.50179 D95 0.06054 0.00025 0.00000 0.00152 0.00151 0.06205 D96 -3.03503 0.00017 0.00000 0.01128 0.01142 -3.02361 D97 1.97375 -0.00027 0.00000 0.02987 0.02975 2.00350 D98 -2.73905 0.00042 0.00000 0.02314 0.02321 -2.71585 D99 0.44856 0.00035 0.00000 0.03290 0.03311 0.48167 D100 -1.08723 -0.00109 0.00000 -0.03147 -0.03178 -1.11901 D101 2.59117 -0.00118 0.00000 -0.00822 -0.00844 2.58272 D102 -1.77187 -0.00111 0.00000 -0.03878 -0.03892 -1.81079 D103 1.38336 -0.00096 0.00000 -0.05184 -0.05192 1.33144 D104 0.11135 -0.00021 0.00000 -0.01338 -0.01339 0.09795 D105 -3.01660 -0.00007 0.00000 -0.02644 -0.02640 -3.04300 D106 2.81261 -0.00016 0.00000 -0.03289 -0.03301 2.77959 D107 -0.31534 -0.00001 0.00000 -0.04595 -0.04602 -0.36136 D108 -0.07316 0.00044 0.00000 0.01437 0.01433 -0.05882 D109 3.05761 0.00032 0.00000 0.02479 0.02465 3.08226 D110 1.35129 -0.00093 0.00000 -0.03880 -0.03876 1.31253 D111 0.00959 -0.00039 0.00000 -0.01008 -0.01002 -0.00043 D112 3.11444 -0.00028 0.00000 -0.01726 -0.01719 3.09726 D113 0.24326 -0.00047 0.00000 -0.01287 -0.01242 0.23084 D114 1.60840 -0.00136 0.00000 -0.03402 -0.03370 1.57469 D115 -1.48468 -0.00146 0.00000 -0.02407 -0.02366 -1.50835 Item Value Threshold Converged? Maximum Force 0.006845 0.000450 NO RMS Force 0.001358 0.000300 NO Maximum Displacement 0.104179 0.001800 NO RMS Displacement 0.025394 0.001200 NO Predicted change in Energy=-3.314753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970837 0.336916 -0.033898 2 6 0 -0.534178 0.324010 -1.357299 3 6 0 0.578800 -0.450754 -1.676843 4 6 0 1.687342 -0.663120 -0.701719 5 6 0 1.289137 -0.337092 0.726251 6 6 0 -0.185350 -0.309565 0.914304 7 1 0 -1.994433 0.656647 0.217924 8 1 0 -1.171337 0.735025 -2.154325 9 1 0 -0.560995 -0.464348 1.937501 10 1 0 0.849650 -0.584322 -2.737250 11 1 0 1.677222 0.682226 1.005672 12 1 0 1.764627 -1.068815 1.430201 13 1 0 2.572113 -0.045242 -1.009487 14 1 0 2.011522 -1.739922 -0.741057 15 6 0 -0.700166 -2.278654 0.086226 16 6 0 -0.324175 -2.335529 -1.268456 17 1 0 -0.181707 -2.732536 0.930830 18 1 0 0.538709 -2.860029 -1.688207 19 6 0 -1.572723 -2.204286 -2.064936 20 6 0 -2.152918 -1.981024 0.116897 21 8 0 -2.648199 -1.943711 -1.198499 22 8 0 -2.961539 -1.724482 0.993148 23 8 0 -1.846271 -2.272209 -3.250933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393638 0.000000 3 C 2.391875 1.393229 0.000000 4 C 2.917529 2.517809 1.491586 0.000000 5 C 2.477822 2.846527 2.508457 1.517880 0.000000 6 C 1.390689 2.383963 2.705162 2.498701 1.486685 7 H 1.101540 2.173550 3.382012 4.017835 3.468104 8 H 2.166772 1.100071 2.167266 3.498131 3.937142 9 H 2.167120 3.387910 3.789828 3.472753 2.215019 10 H 3.386881 2.155066 1.102571 2.202572 3.500015 11 H 2.865687 3.256108 3.112243 2.173762 1.125919 12 H 3.406235 3.872289 3.382589 2.171554 1.121185 13 H 3.694634 3.147438 2.140818 1.122192 2.178070 14 H 3.702405 3.334690 2.142508 1.125230 2.154708 15 C 2.632281 2.980801 2.843481 2.988479 2.852477 16 C 3.014012 2.669296 2.129442 2.676629 3.251981 17 H 3.312848 3.834350 3.547514 3.231260 2.818401 18 H 3.903322 3.376194 2.409635 2.668131 3.571828 19 C 3.308336 2.823403 2.802596 3.855071 4.412186 20 C 2.606319 3.179111 3.608533 4.141811 3.862844 21 O 3.061225 3.104329 3.587653 4.547925 4.667816 22 O 3.044188 3.951329 4.613592 5.060747 4.479323 23 O 4.233583 3.470992 3.417079 4.644790 5.421573 6 7 8 9 10 6 C 0.000000 7 H 2.165939 0.000000 8 H 3.388189 2.512209 0.000000 9 H 1.100908 2.503661 4.307442 0.000000 10 H 3.805333 4.285075 2.482915 4.884425 0.000000 11 H 2.112148 3.755296 4.254722 2.681893 4.037138 12 H 2.155231 4.310147 4.972178 2.455860 4.294132 13 H 3.372601 4.780432 3.991603 4.321661 2.498530 14 H 3.100385 4.765592 4.272386 3.926781 2.582662 15 C 2.197285 3.210680 3.784750 2.595823 3.639328 16 C 2.981315 3.735265 3.306169 3.719618 2.569426 17 H 2.423029 3.909063 4.745685 2.510363 4.374166 18 H 3.715129 4.734676 4.008234 4.482677 2.525078 19 C 3.793500 3.684321 2.967937 4.480009 2.990682 20 C 2.702028 2.644358 3.674081 2.854667 4.371766 21 O 3.633180 3.032413 3.204739 4.047151 4.055939 22 O 3.116959 2.684407 4.377281 2.870950 5.453530 23 O 4.894878 4.542369 3.271320 5.642707 3.221928 11 12 13 14 15 11 H 0.000000 12 H 1.803887 0.000000 13 H 2.321833 2.766192 0.000000 14 H 3.004932 2.285980 1.805064 0.000000 15 C 3.906938 3.056990 4.110539 2.885807 0.000000 16 C 4.275990 3.640111 3.701481 2.467464 1.407041 17 H 3.888678 2.608746 4.309281 2.930997 1.090030 18 H 4.593556 3.799446 3.538137 2.078680 2.240852 19 C 5.321910 4.964190 4.791149 3.849039 2.322581 20 C 4.748977 4.231318 5.228949 4.258729 1.483244 21 O 5.519346 5.210426 5.558018 4.686554 2.357443 22 O 5.225945 4.791405 6.119779 5.266787 2.498684 23 O 6.265969 6.033221 5.431904 4.633074 3.528488 16 17 18 19 20 16 C 0.000000 17 H 2.239368 0.000000 18 H 1.093554 2.719303 0.000000 19 C 1.486768 3.344935 2.242782 0.000000 20 C 2.321460 2.261179 3.357962 2.268671 0.000000 21 O 2.357860 3.352591 3.351990 1.405439 1.406045 22 O 3.527594 2.957621 4.553116 3.392772 1.219630 23 O 2.500200 4.524358 2.911319 1.219029 3.394275 21 22 23 21 O 0.000000 22 O 2.224761 0.000000 23 O 2.227887 4.422222 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 -0.743176 0.761108 1.310413 2 6 0 -0.652410 -0.622739 1.448098 3 6 0 -1.110400 -1.420862 0.401995 4 6 0 -2.255859 -1.000597 -0.455985 5 6 0 -2.555918 0.483963 -0.355948 6 6 0 -1.415723 1.259400 0.199826 7 1 0 -0.129160 1.430201 1.933861 8 1 0 -0.045918 -1.060004 2.255020 9 1 0 -1.379591 2.333694 -0.038052 10 1 0 -0.916447 -2.505773 0.433812 11 1 0 -3.433532 0.648898 0.329824 12 1 0 -2.851922 0.880802 -1.361908 13 1 0 -3.163040 -1.600285 -0.179017 14 1 0 -2.020201 -1.241901 -1.529475 15 6 0 0.182878 0.582412 -1.147105 16 6 0 0.354191 -0.808103 -1.017167 17 1 0 -0.322228 1.108570 -1.957160 18 1 0 0.022309 -1.578281 -1.718979 19 6 0 1.591937 -1.014070 -0.219645 20 6 0 1.235215 1.224044 -0.321934 21 8 0 2.068981 0.231635 0.222971 22 8 0 1.490729 2.369385 0.010339 23 8 0 2.247204 -1.986427 0.113788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2854488 0.8944429 0.6725891 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 472.6268150389 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 -0.008511 0.005519 0.019825 Ang= -2.55 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) = -0.459896153479E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-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 -0.001446169 0.001790944 0.006104262 2 6 0.001419438 -0.001354605 -0.007564028 3 6 0.003924528 0.007608371 -0.004382103 4 6 -0.000051240 -0.003100342 0.000380514 5 6 0.000768625 -0.001424591 0.001880822 6 6 -0.000265290 0.004380593 0.002613949 7 1 0.000638161 0.003754905 -0.000122535 8 1 0.000014849 0.001256947 -0.000579025 9 1 -0.000705451 -0.000797370 0.000384238 10 1 -0.000416156 -0.002143939 -0.000586578 11 1 0.000681216 0.000175939 0.000100662 12 1 -0.000254626 -0.000591541 0.000161066 13 1 -0.000326366 0.001472968 0.000406331 14 1 0.003729323 0.001220795 -0.001270300 15 6 0.003594467 -0.001243075 0.000177244 16 6 -0.000678164 -0.006583657 0.002319035 17 1 0.000559301 0.000213256 0.000378401 18 1 -0.000294501 -0.000532435 0.000396667 19 6 -0.000292721 0.002511943 -0.003290334 20 6 -0.003087790 -0.001953303 0.002641221 21 8 -0.002568618 -0.002066755 -0.001352840 22 8 -0.004795863 -0.002262952 0.005869593 23 8 -0.000146954 -0.000332097 -0.004666261 ------------------------------------------------------------------- Cartesian Forces: Max 0.007608371 RMS 0.002639699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008878401 RMS 0.001321459 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03518 0.00726 0.00933 0.01193 0.01509 Eigenvalues --- 0.01907 0.02276 0.02372 0.02679 0.02981 Eigenvalues --- 0.03083 0.03204 0.03337 0.03720 0.03845 Eigenvalues --- 0.04126 0.04610 0.04819 0.05295 0.05431 Eigenvalues --- 0.05660 0.06264 0.06373 0.06722 0.07245 Eigenvalues --- 0.07483 0.07727 0.08465 0.08648 0.09102 Eigenvalues --- 0.10136 0.10323 0.10659 0.11455 0.12735 Eigenvalues --- 0.13237 0.14382 0.15376 0.16994 0.22610 Eigenvalues --- 0.23498 0.24940 0.26471 0.29348 0.30493 Eigenvalues --- 0.30667 0.31294 0.31429 0.31430 0.31606 Eigenvalues --- 0.31766 0.32636 0.32685 0.32690 0.33553 Eigenvalues --- 0.33709 0.34056 0.34890 0.39989 0.41611 Eigenvalues --- 0.43455 0.85557 0.972421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R9 R18 D90 D97 1 0.42137 0.40249 -0.21010 -0.16092 -0.15781 D107 D88 D98 D106 D30 1 0.15713 0.15345 -0.13584 0.13352 0.13343 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02625 0.08202 0.00172 -0.03518 2 R2 0.03531 -0.08749 0.00671 0.00726 3 R3 -0.00430 0.00376 0.00063 0.00933 4 R4 0.31178 0.09306 0.00121 0.01193 5 R5 0.03532 -0.09519 -0.00043 0.01509 6 R6 -0.00110 0.00482 0.00046 0.01907 7 R7 0.01291 -0.02366 0.00081 0.02276 8 R8 0.00358 -0.00156 0.00144 0.02372 9 R9 -0.12770 0.40249 -0.00022 0.02679 10 R10 0.00210 -0.00618 0.00077 0.02981 11 R11 -0.00092 -0.00673 -0.00024 0.03083 12 R12 -0.00294 0.00149 -0.00005 0.03204 13 R13 0.00988 -0.02592 -0.00046 0.03337 14 R14 -0.00128 0.00020 0.00072 0.03720 15 R15 -0.00103 -0.00006 0.00057 0.03845 16 R16 0.00339 -0.00338 0.00069 0.04126 17 R17 -0.15623 0.42137 -0.00079 0.04610 18 R18 0.51880 -0.21010 -0.00060 0.04819 19 R19 0.19520 -0.00705 -0.00136 0.05295 20 R20 0.05189 -0.11532 -0.00080 0.05431 21 R21 0.00850 -0.01715 -0.00050 0.05660 22 R22 -0.00758 -0.04181 0.00250 0.06264 23 R23 0.00826 -0.01285 -0.00123 0.06373 24 R24 -0.00365 -0.03601 0.00082 0.06722 25 R25 0.00005 -0.00526 -0.00036 0.07245 26 R26 0.00225 -0.00250 -0.00118 0.07483 27 R27 -0.00238 -0.00564 -0.00109 0.07727 28 R28 0.00173 0.00193 -0.00034 0.08465 29 A1 -0.01251 0.01708 -0.00036 0.08648 30 A2 0.02262 -0.01892 -0.00153 0.09102 31 A3 0.00835 -0.00735 -0.00175 0.10136 32 A4 -0.01286 -0.00722 -0.00010 0.10323 33 A5 -0.08641 0.05305 -0.00048 0.10659 34 A6 0.06148 -0.08422 0.00055 0.11455 35 A7 -0.01562 0.00947 0.00156 0.12735 36 A8 0.01735 -0.01284 0.00042 0.13237 37 A9 -0.00429 -0.00327 0.00049 0.14382 38 A10 -0.03214 0.01449 0.00010 0.15376 39 A11 -0.01305 0.01033 0.00281 0.16994 40 A12 0.05384 -0.03716 -0.00067 0.22610 41 A13 -0.00237 0.02359 0.00061 0.23498 42 A14 0.05663 -0.04185 0.00149 0.24940 43 A15 0.00644 -0.04173 0.00121 0.26471 44 A16 -0.01063 0.00859 0.00026 0.29348 45 A17 -0.00030 -0.00078 -0.00015 0.30493 46 A18 0.00565 0.00671 0.00289 0.30667 47 A19 0.00334 -0.00411 0.00030 0.31294 48 A20 0.00195 -0.00954 0.00028 0.31429 49 A21 0.00066 -0.00131 0.00019 0.31430 50 A22 -0.00937 0.01369 0.00140 0.31606 51 A23 0.00108 0.00124 0.00331 0.31766 52 A24 0.00416 0.00826 0.00070 0.32636 53 A25 0.00113 -0.02321 0.00011 0.32685 54 A26 0.00165 0.00960 0.00082 0.32690 55 A27 0.00184 -0.01176 0.00121 0.33553 56 A28 -0.03804 0.00213 0.00663 0.33709 57 A29 -0.00582 0.02976 0.00164 0.34056 58 A30 0.08094 -0.04363 0.00017 0.34890 59 A31 0.00261 0.01439 0.00020 0.39989 60 A32 0.05557 -0.01385 0.00485 0.41611 61 A33 -0.03001 -0.06231 0.01060 0.43455 62 A34 -0.05020 0.08429 0.00575 0.85557 63 A35 -0.06584 0.06529 0.00462 0.97242 64 A36 -0.03638 -0.01443 0.000001000.00000 65 A37 0.06968 -0.07488 0.000001000.00000 66 A38 0.08824 -0.06332 0.000001000.00000 67 A39 -0.02609 0.02258 0.000001000.00000 68 A40 -0.00317 0.02808 0.000001000.00000 69 A41 -0.01914 0.01025 0.000001000.00000 70 A42 0.02999 -0.00456 0.000001000.00000 71 A43 0.03139 -0.08254 0.000001000.00000 72 A44 0.07225 -0.04471 0.000001000.00000 73 A45 -0.03043 0.03067 0.000001000.00000 74 A46 -0.01366 0.01004 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0.000001000.00000 168 D81 0.06760 -0.05467 0.000001000.00000 169 D82 0.11250 -0.13157 0.000001000.00000 170 D83 -0.00203 0.00351 0.000001000.00000 171 D84 0.05088 -0.09613 0.000001000.00000 172 D85 -0.08864 0.05108 0.000001000.00000 173 D86 -0.05173 0.10588 0.000001000.00000 174 D87 0.00118 0.00624 0.000001000.00000 175 D88 -0.13834 0.15345 0.000001000.00000 176 D89 0.08249 -0.06128 0.000001000.00000 177 D90 0.13541 -0.16092 0.000001000.00000 178 D91 -0.00412 -0.01371 0.000001000.00000 179 D92 -0.00384 -0.00773 0.000001000.00000 180 D93 -0.00068 0.01952 0.000001000.00000 181 D94 0.00815 0.00259 0.000001000.00000 182 D95 0.00502 0.02456 0.000001000.00000 183 D96 0.00818 0.05181 0.000001000.00000 184 D97 0.13661 -0.15781 0.000001000.00000 185 D98 0.13349 -0.13584 0.000001000.00000 186 D99 0.13665 -0.10859 0.000001000.00000 187 D100 -0.09791 0.07173 0.000001000.00000 188 D101 0.05660 -0.08861 0.000001000.00000 189 D102 -0.05377 0.01601 0.000001000.00000 190 D103 -0.05062 0.03961 0.000001000.00000 191 D104 0.00227 -0.00303 0.000001000.00000 192 D105 0.00543 0.02058 0.000001000.00000 193 D106 -0.12904 0.13352 0.000001000.00000 194 D107 -0.12589 0.15713 0.000001000.00000 195 D108 -0.00029 0.01922 0.000001000.00000 196 D109 -0.00277 0.00060 0.000001000.00000 197 D110 -0.07374 0.03289 0.000001000.00000 198 D111 -0.00376 -0.02534 0.000001000.00000 199 D112 -0.00548 -0.04498 0.000001000.00000 200 D113 -0.03643 0.01070 0.000001000.00000 201 D114 -0.08775 0.02220 0.000001000.00000 202 D115 -0.08494 0.05059 0.000001000.00000 RFO step: Lambda0=8.402186429D-05 Lambda=-4.93280489D-03. 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)= 0.02397234 RMS(Int)= 0.00043919 Iteration 2 RMS(Cart)= 0.00039899 RMS(Int)= 0.00020450 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00020450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63359 0.00888 0.00000 0.02354 0.02346 2.65705 R2 2.62802 0.00129 0.00000 0.00981 0.00977 2.63779 R3 2.08161 0.00144 0.00000 0.00230 0.00222 2.08383 R4 4.92523 0.00318 0.00000 0.15987 0.15994 5.08517 R5 2.63282 0.00123 0.00000 0.00781 0.00761 2.64043 R6 2.07883 0.00088 0.00000 0.00320 0.00320 2.08204 R7 2.81869 0.00238 0.00000 0.00775 0.00742 2.82611 R8 2.08356 0.00072 0.00000 0.00223 0.00223 2.08579 R9 4.02406 0.00434 0.00000 0.06718 0.06735 4.09141 R10 2.86838 0.00304 0.00000 0.01364 0.01397 2.88235 R11 2.12064 0.00044 0.00000 0.00325 0.00325 2.12389 R12 2.12638 0.00054 0.00000 -0.00148 -0.00144 2.12494 R13 2.80943 0.00243 0.00000 0.00888 0.00889 2.81832 R14 2.12768 0.00042 0.00000 0.00247 0.00247 2.13015 R15 2.11873 0.00038 0.00000 0.00015 0.00015 2.11888 R16 2.08042 0.00071 0.00000 0.00213 0.00213 2.08254 R17 4.15227 0.00205 0.00000 0.00721 0.00673 4.15900 R18 5.07279 0.00404 0.00000 0.19698 0.19714 5.26993 R19 3.92814 0.00174 0.00000 0.07762 0.07802 4.00616 R20 2.65892 0.00327 0.00000 0.01138 0.01097 2.66989 R21 2.05986 0.00047 0.00000 0.00277 0.00277 2.06263 R22 2.80292 0.00419 0.00000 0.01791 0.01784 2.82077 R23 2.06652 0.00072 0.00000 0.00221 0.00205 2.06856 R24 2.80958 0.00477 0.00000 0.01740 0.01748 2.82707 R25 2.65590 0.00450 0.00000 0.01375 0.01400 2.66989 R26 2.30363 0.00459 0.00000 0.00625 0.00625 2.30988 R27 2.65704 0.00510 0.00000 0.01786 0.01794 2.67498 R28 2.30477 0.00546 0.00000 0.00730 0.00726 2.31203 A1 2.05577 -0.00039 0.00000 -0.00184 -0.00183 2.05394 A2 2.10706 0.00055 0.00000 -0.00024 -0.00030 2.10676 A3 1.76075 0.00026 0.00000 0.00884 0.00866 1.76941 A4 2.09892 -0.00011 0.00000 -0.00284 -0.00309 2.09583 A5 1.37280 0.00013 0.00000 -0.02801 -0.02800 1.34480 A6 1.39333 -0.00016 0.00000 -0.00237 -0.00227 1.39106 A7 2.06377 -0.00047 0.00000 0.00039 0.00041 2.06417 A8 2.09795 0.00021 0.00000 -0.00102 -0.00102 2.09692 A9 2.09935 0.00033 0.00000 0.00116 0.00115 2.10050 A10 2.12109 0.00008 0.00000 -0.00445 -0.00443 2.11665 A11 2.07623 0.00014 0.00000 0.00888 0.00853 2.08476 A12 1.68048 -0.00023 0.00000 -0.00504 -0.00510 1.67538 A13 2.01411 0.00017 0.00000 0.00887 0.00865 2.02275 A14 1.63459 -0.00093 0.00000 0.00137 0.00112 1.63571 A15 1.75320 0.00018 0.00000 -0.03047 -0.03014 1.72305 A16 1.97085 0.00064 0.00000 0.00204 0.00189 1.97274 A17 1.90527 -0.00058 0.00000 -0.00670 -0.00642 1.89885 A18 1.90446 0.00026 0.00000 0.00770 0.00682 1.91128 A19 1.92473 -0.00013 0.00000 -0.01231 -0.01258 1.91214 A20 1.89022 -0.00026 0.00000 0.01480 0.01550 1.90572 A21 1.86520 0.00006 0.00000 -0.00556 -0.00551 1.85969 A22 1.96402 0.00059 0.00000 0.00358 0.00356 1.96758 A23 1.91506 -0.00047 0.00000 -0.01157 -0.01169 1.90336 A24 1.91690 -0.00002 0.00000 0.00869 0.00872 1.92562 A25 1.86889 0.00000 0.00000 -0.00676 -0.00666 1.86223 A26 1.93187 -0.00026 0.00000 0.00695 0.00674 1.93861 A27 1.86382 0.00012 0.00000 -0.00188 -0.00182 1.86199 A28 2.07436 0.00016 0.00000 -0.00567 -0.00584 2.06852 A29 2.10172 -0.00010 0.00000 0.00789 0.00805 2.10977 A30 1.59810 0.00017 0.00000 0.02528 0.02543 1.62353 A31 2.04134 0.00017 0.00000 0.00837 0.00803 2.04937 A32 1.73971 -0.00080 0.00000 0.00330 0.00312 1.74283 A33 1.71562 0.00000 0.00000 -0.05629 -0.05631 1.65931 A34 1.71462 0.00079 0.00000 0.00166 0.00152 1.71615 A35 1.90441 0.00006 0.00000 -0.02615 -0.02676 1.87766 A36 1.91395 0.00058 0.00000 -0.01259 -0.01274 1.90120 A37 1.54049 -0.00027 0.00000 -0.00387 -0.00395 1.53654 A38 1.61267 -0.00030 0.00000 0.02420 0.02430 1.63697 A39 2.21690 -0.00033 0.00000 -0.00679 -0.00689 2.21001 A40 1.86476 0.00053 0.00000 0.00510 0.00518 1.86994 A41 2.13340 -0.00021 0.00000 -0.00029 -0.00030 2.13311 A42 1.83608 0.00018 0.00000 0.01114 0.01126 1.84734 A43 1.58711 -0.00038 0.00000 -0.02316 -0.02314 1.56396 A44 1.74693 -0.00050 0.00000 0.00445 0.00435 1.75129 A45 2.21405 -0.00046 0.00000 0.00004 -0.00020 2.21385 A46 1.86273 0.00091 0.00000 0.00434 0.00409 1.86681 A47 2.09364 -0.00012 0.00000 0.00060 0.00099 2.09463 A48 1.69686 0.00058 0.00000 0.03030 0.03018 1.72704 A49 1.90575 -0.00144 0.00000 -0.00686 -0.00721 1.89853 A50 2.35283 -0.00032 0.00000 0.00013 0.00012 2.35295 A51 2.02461 0.00176 0.00000 0.00671 0.00670 2.03131 A52 1.30056 -0.00041 0.00000 -0.02716 -0.02707 1.27349 A53 1.65292 0.00020 0.00000 0.00296 0.00281 1.65574 A54 1.72663 0.00004 0.00000 0.01915 0.01905 1.74568 A55 1.90815 -0.00114 0.00000 -0.01014 -0.01026 1.89789 A56 2.35525 0.00009 0.00000 0.00471 0.00479 2.36004 A57 2.01863 0.00105 0.00000 0.00523 0.00526 2.02388 A58 1.87787 0.00121 0.00000 0.01126 0.01091 1.88878 A59 1.30802 -0.00078 0.00000 -0.01603 -0.01597 1.29205 D1 0.11778 -0.00011 0.00000 -0.01948 -0.01950 0.09828 D2 3.03564 0.00034 0.00000 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0.00000 0.03078 0.03083 -1.40203 D40 2.70274 0.00078 0.00000 0.05010 0.05029 2.75303 D41 0.67012 0.00089 0.00000 0.05620 0.05669 0.72680 D42 -1.04013 -0.00046 0.00000 -0.00621 -0.00615 -1.04629 D43 2.99577 0.00012 0.00000 -0.00054 -0.00020 2.99558 D44 0.88960 0.00039 0.00000 0.00331 0.00321 0.89281 D45 1.09423 -0.00057 0.00000 -0.01123 -0.01120 1.08303 D46 -1.15305 0.00001 0.00000 -0.00556 -0.00525 -1.15830 D47 3.02396 0.00028 0.00000 -0.00172 -0.00184 3.02212 D48 3.13049 -0.00059 0.00000 -0.00676 -0.00683 3.12367 D49 0.88321 -0.00001 0.00000 -0.00110 -0.00087 0.88234 D50 -1.22296 0.00026 0.00000 0.00275 0.00254 -1.22042 D51 0.32476 0.00001 0.00000 -0.01990 -0.01995 0.30481 D52 -1.75414 -0.00005 0.00000 -0.00589 -0.00604 -1.76017 D53 2.48533 0.00009 0.00000 -0.00190 -0.00200 2.48333 D54 2.46150 -0.00038 0.00000 -0.03619 -0.03604 2.42545 D55 0.38260 -0.00045 0.00000 -0.02218 -0.02212 0.36048 D56 -1.66112 -0.00031 0.00000 -0.01819 -0.01809 -1.67921 D57 -1.78633 -0.00054 0.00000 -0.04114 -0.04081 -1.82714 D58 2.41795 -0.00061 0.00000 -0.02713 -0.02689 2.39107 D59 0.37424 -0.00046 0.00000 -0.02314 -0.02285 0.35139 D60 -0.29190 -0.00136 0.00000 -0.06250 -0.06190 -0.35381 D61 1.85984 -0.00058 0.00000 -0.04585 -0.04513 1.81471 D62 -2.34990 -0.00085 0.00000 -0.05557 -0.05484 -2.40474 D63 -0.77443 0.00055 0.00000 -0.00001 0.00023 -0.77420 D64 2.74678 -0.00007 0.00000 -0.03102 -0.03106 2.71572 D65 0.92227 0.00033 0.00000 0.03002 0.03025 0.95252 D66 1.33120 0.00032 0.00000 -0.01667 -0.01649 1.31471 D67 -1.43077 -0.00030 0.00000 -0.04768 -0.04778 -1.47855 D68 3.02790 0.00010 0.00000 0.01336 0.01353 3.04143 D69 -2.92667 0.00034 0.00000 -0.01910 -0.01895 -2.94562 D70 0.59454 -0.00028 0.00000 -0.05011 -0.05024 0.54431 D71 -1.22997 0.00012 0.00000 0.01093 0.01107 -1.21890 D72 1.01595 0.00025 0.00000 -0.01267 -0.01254 1.00341 D73 -3.01641 -0.00008 0.00000 -0.02491 -0.02473 -3.04113 D74 -0.88366 -0.00029 0.00000 -0.02555 -0.02529 -0.90896 D75 -1.07193 0.00016 0.00000 -0.01265 -0.01262 -1.08456 D76 1.17889 -0.00017 0.00000 -0.02488 -0.02481 1.15408 D77 -2.97155 -0.00039 0.00000 -0.02552 -0.02538 -2.99693 D78 3.12876 0.00019 0.00000 -0.00666 -0.00691 3.12185 D79 -0.90360 -0.00015 0.00000 -0.01889 -0.01910 -0.92270 D80 1.22914 -0.00036 0.00000 -0.01953 -0.01967 1.20948 D81 -0.57087 -0.00006 0.00000 -0.00393 -0.00393 -0.57480 D82 -0.65931 0.00064 0.00000 0.04245 0.04231 -0.61700 D83 0.02517 0.00015 0.00000 0.00980 0.00978 0.03494 D84 1.82268 -0.00041 0.00000 -0.01169 -0.01171 1.81096 D85 -1.82032 0.00030 0.00000 -0.00105 -0.00104 -1.82136 D86 -1.77680 0.00020 0.00000 0.02959 0.02955 -1.74725 D87 0.02071 -0.00036 0.00000 0.00810 0.00806 0.02877 D88 2.66090 0.00035 0.00000 0.01874 0.01873 2.67963 D89 1.75120 0.00024 0.00000 0.03448 0.03444 1.78564 D90 -2.73448 -0.00032 0.00000 0.01299 0.01295 -2.72152 D91 -0.09429 0.00039 0.00000 0.02363 0.02362 -0.07067 D92 2.00597 0.00048 0.00000 -0.00395 -0.00384 2.00214 D93 -1.07969 0.00048 0.00000 0.00083 0.00092 -1.07877 D94 -1.50179 -0.00051 0.00000 0.00377 0.00358 -1.49821 D95 0.06205 -0.00012 0.00000 0.00026 0.00028 0.06234 D96 -3.02361 -0.00012 0.00000 0.00504 0.00504 -3.01857 D97 2.00350 -0.00042 0.00000 0.01022 0.01008 2.01358 D98 -2.71585 -0.00003 0.00000 0.00672 0.00678 -2.70906 D99 0.48167 -0.00004 0.00000 0.01150 0.01154 0.49321 D100 -1.11901 0.00017 0.00000 -0.01267 -0.01289 -1.13190 D101 2.58272 -0.00086 0.00000 -0.02544 -0.02549 2.55723 D102 -1.81079 -0.00097 0.00000 -0.05641 -0.05631 -1.86710 D103 1.33144 -0.00036 0.00000 -0.02453 -0.02454 1.30690 D104 0.09795 -0.00070 0.00000 -0.04135 -0.04115 0.05680 D105 -3.04300 -0.00009 0.00000 -0.00947 -0.00938 -3.05238 D106 2.77959 -0.00020 0.00000 -0.03190 -0.03185 2.74775 D107 -0.36136 0.00042 0.00000 -0.00001 -0.00008 -0.36144 D108 -0.05882 0.00064 0.00000 0.04126 0.04126 -0.01757 D109 3.08226 0.00015 0.00000 0.01609 0.01610 3.09836 D110 1.31253 -0.00065 0.00000 -0.05358 -0.05359 1.25894 D111 -0.00043 -0.00029 0.00000 -0.02588 -0.02599 -0.02642 D112 3.09726 -0.00031 0.00000 -0.02954 -0.02961 3.06764 D113 0.23084 0.00001 0.00000 -0.00528 -0.00507 0.22577 D114 1.57469 -0.00054 0.00000 -0.02510 -0.02491 1.54978 D115 -1.50835 -0.00049 0.00000 -0.01974 -0.01955 -1.52789 Item Value Threshold Converged? Maximum Force 0.008878 0.000450 NO RMS Force 0.001321 0.000300 NO Maximum Displacement 0.104158 0.001800 NO RMS Displacement 0.023976 0.001200 NO Predicted change in Energy=-2.707575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954329 0.369719 -0.042380 2 6 0 -0.508711 0.349698 -1.375798 3 6 0 0.601411 -0.438178 -1.690766 4 6 0 1.706431 -0.651793 -0.705952 5 6 0 1.293568 -0.345033 0.729981 6 6 0 -0.186613 -0.305266 0.908109 7 1 0 -1.978838 0.694658 0.204159 8 1 0 -1.139502 0.768213 -2.176320 9 1 0 -0.581759 -0.502656 1.917751 10 1 0 0.858355 -0.615238 -2.749490 11 1 0 1.681550 0.674310 1.014675 12 1 0 1.765063 -1.077620 1.435844 13 1 0 2.578166 -0.003275 -0.993499 14 1 0 2.064484 -1.715907 -0.768283 15 6 0 -0.716421 -2.283322 0.101679 16 6 0 -0.340788 -2.339119 -1.259176 17 1 0 -0.182320 -2.727924 0.943362 18 1 0 0.527385 -2.856407 -1.679794 19 6 0 -1.594908 -2.206089 -2.063885 20 6 0 -2.184498 -2.016459 0.142218 21 8 0 -2.680329 -1.998829 -1.183521 22 8 0 -2.998231 -1.768973 1.021692 23 8 0 -1.864871 -2.265328 -3.254561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406051 0.000000 3 C 2.406284 1.397256 0.000000 4 C 2.926338 2.521613 1.495513 0.000000 5 C 2.482025 2.857475 2.519479 1.525274 0.000000 6 C 1.395858 2.397698 2.718970 2.511750 1.491390 7 H 1.102717 2.185528 3.395842 4.027709 3.473627 8 H 2.178713 1.101766 2.172998 3.503960 3.950409 9 H 2.177603 3.402838 3.798084 3.484518 2.225419 10 H 3.403587 2.164948 1.103751 2.212830 3.516978 11 H 2.856221 3.258370 3.118291 2.172493 1.127227 12 H 3.416874 3.887495 3.396860 2.184503 1.121265 13 H 3.677265 3.130424 2.140767 1.123914 2.176552 14 H 3.740321 3.355165 2.150384 1.124467 2.172189 15 C 2.667580 3.026363 2.890345 3.030571 2.862129 16 C 3.032298 2.696578 2.165083 2.710024 3.256415 17 H 3.341119 3.867401 3.577122 3.255447 2.811040 18 H 3.909538 3.383048 2.419386 2.683065 3.563853 19 C 3.336407 2.861002 2.844037 3.893412 4.428601 20 C 2.690955 3.272817 3.689457 4.209635 3.903341 21 O 3.145044 3.204446 3.669162 4.613701 4.710455 22 O 3.143849 4.053941 4.699561 5.134851 4.531251 23 O 4.253313 3.493892 3.444776 4.674730 5.435057 6 7 8 9 10 6 C 0.000000 7 H 2.169669 0.000000 8 H 3.402067 2.525188 0.000000 9 H 1.102034 2.514316 4.322916 0.000000 10 H 3.816552 4.299945 2.496777 4.885666 0.000000 11 H 2.112098 3.749105 4.260235 2.706171 4.063191 12 H 2.164272 4.321436 4.989121 2.463816 4.307311 13 H 3.369171 4.763170 3.976848 4.325493 2.532933 14 H 3.141279 4.806758 4.291731 3.960979 2.567372 15 C 2.200848 3.236134 3.831468 2.546963 3.659451 16 C 2.976147 3.745445 3.336857 3.677434 2.575023 17 H 2.422919 3.935475 4.782426 2.461869 4.379909 18 H 3.703424 4.737139 4.020313 4.439895 2.505320 19 C 3.798575 3.702129 3.011065 4.447648 3.003225 20 C 2.739766 2.719612 3.771212 2.830704 4.425421 21 O 3.669018 3.110083 3.319084 4.032421 4.109607 22 O 3.171835 2.788727 4.485473 2.871553 5.515993 23 O 4.897573 4.553817 3.300172 5.613038 3.223951 11 12 13 14 15 11 H 0.000000 12 H 1.803779 0.000000 13 H 2.301262 2.777960 0.000000 14 H 3.006446 2.314139 1.802138 0.000000 15 C 3.915535 3.064551 4.153593 2.968539 0.000000 16 C 4.282639 3.645424 3.747938 2.532725 1.412848 17 H 3.879986 2.599681 4.335369 3.000339 1.091497 18 H 4.588924 3.795145 3.580093 2.119968 2.247025 19 C 5.339420 4.981059 4.838663 3.912801 2.338241 20 C 4.790381 4.260741 5.293934 4.355822 1.492685 21 O 5.568099 5.241298 5.627621 4.771343 2.364236 22 O 5.279208 4.830990 6.186671 5.370094 2.513492 23 O 6.280522 6.048716 5.474474 4.682230 3.547338 16 17 18 19 20 16 C 0.000000 17 H 2.242199 0.000000 18 H 1.094637 2.720503 0.000000 19 C 1.496018 3.363220 2.252680 0.000000 20 C 2.338222 2.270844 3.373358 2.291389 0.000000 21 O 2.365370 3.360843 3.357254 1.412847 1.415537 22 O 3.548159 2.975749 4.572801 3.417773 1.223473 23 O 2.511940 4.546156 2.924407 1.222334 3.420849 21 22 23 21 O 0.000000 22 O 2.239835 0.000000 23 O 2.241696 4.451653 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 -0.763664 0.742270 1.345486 2 6 0 -0.719570 -0.659260 1.449169 3 6 0 -1.186114 -1.417487 0.372251 4 6 0 -2.309028 -0.933973 -0.489049 5 6 0 -2.543747 0.568847 -0.375467 6 6 0 -1.382411 1.290143 0.220582 7 1 0 -0.134398 1.374939 1.993358 8 1 0 -0.142536 -1.136392 2.257417 9 1 0 -1.269765 2.359087 -0.022623 10 1 0 -0.996112 -2.504559 0.351264 11 1 0 -3.423477 0.753546 0.304683 12 1 0 -2.814470 0.997526 -1.375556 13 1 0 -3.246834 -1.483859 -0.203868 14 1 0 -2.098367 -1.195090 -1.562299 15 6 0 0.216152 0.613310 -1.132278 16 6 0 0.343428 -0.789744 -1.025613 17 1 0 -0.280805 1.162999 -1.933678 18 1 0 -0.013859 -1.537494 -1.740767 19 6 0 1.572871 -1.056118 -0.215929 20 6 0 1.304723 1.217627 -0.308917 21 8 0 2.113964 0.177976 0.208768 22 8 0 1.601068 2.351850 0.041231 23 8 0 2.188067 -2.060375 0.111333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2658619 0.8755689 0.6590744 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 470.0212427987 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 -0.008608 0.003720 0.015238 Ang= -2.05 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) = -0.477738010084E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-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 0.005278841 -0.006887448 0.001897957 2 6 0.004829518 -0.006574429 0.000976934 3 6 -0.001383807 0.011214841 0.001948204 4 6 -0.004027487 -0.001061923 0.001157276 5 6 -0.002300699 -0.001084028 -0.002035966 6 6 -0.001328882 0.007706038 -0.004446159 7 1 0.002144542 0.003252758 -0.000918371 8 1 0.000790196 0.000348238 0.000988986 9 1 0.000356950 0.001842632 -0.000293729 10 1 -0.000285189 -0.000587536 0.001166724 11 1 0.000495457 -0.000599367 0.000214087 12 1 -0.001042337 -0.000766188 -0.001130470 13 1 -0.000965681 0.000874095 0.000207886 14 1 0.001598775 0.001185032 -0.000470186 15 6 -0.001085279 -0.001324477 -0.012154605 16 6 -0.010354133 -0.005232962 0.008774238 17 1 -0.000285369 0.001038109 -0.000414494 18 1 -0.001206161 0.001033259 0.001005887 19 6 -0.000219115 -0.000730524 0.003867353 20 6 -0.000218586 0.000681300 -0.003675186 21 8 0.004408966 -0.001011772 0.001740481 22 8 0.003588995 -0.004608964 -0.004051740 23 8 0.001210487 0.001293314 0.005644892 ------------------------------------------------------------------- Cartesian Forces: Max 0.012154605 RMS 0.003664317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011527369 RMS 0.001834001 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 --- -0.03603 0.00029 0.00945 0.01195 0.01539 Eigenvalues --- 0.01913 0.02267 0.02358 0.02692 0.02948 Eigenvalues --- 0.03088 0.03188 0.03287 0.03707 0.03824 Eigenvalues --- 0.04149 0.04596 0.04773 0.05306 0.05483 Eigenvalues --- 0.05693 0.06286 0.06360 0.06671 0.07290 Eigenvalues --- 0.07528 0.07716 0.08475 0.08596 0.09015 Eigenvalues --- 0.10135 0.10280 0.10681 0.11412 0.12747 Eigenvalues --- 0.13340 0.14415 0.15394 0.17204 0.22623 Eigenvalues --- 0.23625 0.24934 0.26645 0.29547 0.30515 Eigenvalues --- 0.30763 0.31295 0.31430 0.31431 0.31687 Eigenvalues --- 0.31882 0.32640 0.32685 0.32695 0.33556 Eigenvalues --- 0.34008 0.34191 0.35087 0.40306 0.41704 Eigenvalues --- 0.44713 0.85872 0.973561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 R4 D88 D70 1 0.43646 0.42076 0.19318 0.16318 -0.15629 D107 D97 D90 D67 D98 1 0.15046 -0.14945 -0.14917 -0.13327 -0.13056 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02548 0.08153 0.00629 -0.03603 2 R2 0.03686 -0.08983 0.00452 0.00029 3 R3 -0.00479 0.00240 0.00023 0.00945 4 R4 0.29833 0.19318 -0.00038 0.01195 5 R5 0.03571 -0.09905 0.00006 0.01539 6 R6 -0.00116 0.00454 0.00048 0.01913 7 R7 0.01343 -0.02625 0.00060 0.02267 8 R8 0.00392 -0.00228 0.00067 0.02358 9 R9 -0.13561 0.43646 -0.00036 0.02692 10 R10 0.00352 -0.00575 0.00067 0.02948 11 R11 -0.00085 -0.00546 0.00016 0.03088 12 R12 -0.00293 -0.00081 -0.00028 0.03188 13 R13 0.01133 -0.02708 -0.00053 0.03287 14 R14 -0.00135 0.00086 0.00072 0.03707 15 R15 -0.00099 -0.00123 0.00045 0.03824 16 R16 0.00383 -0.00373 0.00037 0.04149 17 R17 -0.16861 0.42076 -0.00073 0.04596 18 R18 0.51862 -0.07701 -0.00048 0.04773 19 R19 0.19234 0.04057 -0.00131 0.05306 20 R20 0.05128 -0.11912 -0.00066 0.05483 21 R21 0.00900 -0.01658 -0.00030 0.05693 22 R22 -0.00527 -0.04236 -0.00244 0.06286 23 R23 0.00771 -0.01310 0.00159 0.06360 24 R24 -0.00140 -0.03713 0.00136 0.06671 25 R25 0.00149 -0.00614 0.00006 0.07290 26 R26 0.00222 -0.00311 -0.00111 0.07528 27 R27 -0.00141 -0.00578 -0.00126 0.07716 28 R28 0.00213 0.00059 -0.00050 0.08475 29 A1 -0.01199 0.01708 -0.00001 0.08596 30 A2 0.02258 -0.02089 0.00091 0.09015 31 A3 0.00682 -0.00226 -0.00113 0.10135 32 A4 -0.01240 -0.01009 0.00050 0.10280 33 A5 -0.08545 0.03268 0.00038 0.10681 34 A6 0.06631 -0.08353 0.00072 0.11412 35 A7 -0.01571 0.01018 0.00153 0.12747 36 A8 0.01813 -0.01426 0.00065 0.13340 37 A9 -0.00362 -0.00231 0.00017 0.14415 38 A10 -0.03204 0.01171 0.00017 0.15394 39 A11 -0.01058 0.01265 -0.00193 0.17204 40 A12 0.05201 -0.03832 0.00123 0.22623 41 A13 -0.00002 0.02673 -0.00107 0.23625 42 A14 0.05488 -0.03918 -0.00024 0.24934 43 A15 0.00879 -0.06312 0.00061 0.26645 44 A16 -0.01116 0.01008 0.00110 0.29547 45 A17 0.00023 -0.00480 -0.00066 0.30515 46 A18 0.00424 0.01122 -0.00212 0.30763 47 A19 0.00196 -0.01276 -0.00008 0.31295 48 A20 0.00518 -0.00076 0.00013 0.31430 49 A21 0.00016 -0.00381 -0.00020 0.31431 50 A22 -0.00875 0.01451 -0.00027 0.31687 51 A23 0.00021 -0.00575 -0.00243 0.31882 52 A24 0.00457 0.01323 -0.00024 0.32640 53 A25 0.00161 -0.02687 0.00012 0.32685 54 A26 0.00081 0.01395 -0.00073 0.32695 55 A27 0.00201 -0.01247 -0.00030 0.33556 56 A28 -0.03825 -0.00168 0.00227 0.34008 57 A29 -0.00365 0.03233 -0.00474 0.34191 58 A30 0.08019 -0.02580 -0.00808 0.35087 59 A31 0.00400 0.01755 0.00994 0.40306 60 A32 0.05190 -0.01112 -0.00230 0.41704 61 A33 -0.02489 -0.09808 -0.01726 0.44713 62 A34 -0.05602 0.08221 -0.00645 0.85872 63 A35 -0.06725 0.04623 -0.00617 0.97356 64 A36 -0.03296 -0.02371 0.000001000.00000 65 A37 0.06918 -0.07672 0.000001000.00000 66 A38 0.08781 -0.04584 0.000001000.00000 67 A39 -0.02768 0.01832 0.000001000.00000 68 A40 -0.00246 0.03017 0.000001000.00000 69 A41 -0.01997 0.01130 0.000001000.00000 70 A42 0.02870 0.00276 0.000001000.00000 71 A43 0.03360 -0.09582 0.000001000.00000 72 A44 0.06979 -0.03973 0.000001000.00000 73 A45 -0.03157 0.03070 0.000001000.00000 74 A46 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-0.00033 0.03009 0.000001000.00000 99 D12 0.01896 -0.09636 0.000001000.00000 100 D13 0.08943 -0.04788 0.000001000.00000 101 D14 -0.02848 0.10637 0.000001000.00000 102 D15 -0.00144 -0.02930 0.000001000.00000 103 D16 0.00870 0.03271 0.000001000.00000 104 D17 -0.04515 0.01917 0.000001000.00000 105 D18 0.01401 -0.04151 0.000001000.00000 106 D19 0.01611 -0.02228 0.000001000.00000 107 D20 0.01296 0.00461 0.000001000.00000 108 D21 0.03698 -0.06313 0.000001000.00000 109 D22 0.03909 -0.04391 0.000001000.00000 110 D23 0.03593 -0.01701 0.000001000.00000 111 D24 0.04501 -0.07341 0.000001000.00000 112 D25 0.04711 -0.05419 0.000001000.00000 113 D26 0.04395 -0.02729 0.000001000.00000 114 D27 -0.13414 0.09257 0.000001000.00000 115 D28 -0.00329 -0.06996 0.000001000.00000 116 D29 -0.04255 0.02428 0.000001000.00000 117 D30 -0.13037 0.12666 0.000001000.00000 118 D31 0.00049 -0.03587 0.000001000.00000 119 D32 -0.03877 0.05837 0.000001000.00000 120 D33 0.16151 -0.10752 0.000001000.00000 121 D34 0.16628 -0.09455 0.000001000.00000 122 D35 0.16361 -0.09350 0.000001000.00000 123 D36 0.03319 0.04681 0.000001000.00000 124 D37 0.03796 0.05978 0.000001000.00000 125 D38 0.03529 0.06082 0.000001000.00000 126 D39 0.07100 -0.03964 0.000001000.00000 127 D40 0.07577 -0.02667 0.000001000.00000 128 D41 0.07309 -0.02563 0.000001000.00000 129 D42 0.01148 -0.01504 0.000001000.00000 130 D43 0.02680 -0.01404 0.000001000.00000 131 D44 0.03204 -0.01830 0.000001000.00000 132 D45 -0.00464 -0.01504 0.000001000.00000 133 D46 0.01068 -0.01404 0.000001000.00000 134 D47 0.01592 -0.01830 0.000001000.00000 135 D48 0.00792 -0.00525 0.000001000.00000 136 D49 0.02324 -0.00426 0.000001000.00000 137 D50 0.02848 -0.00852 0.000001000.00000 138 D51 -0.05153 0.05157 0.000001000.00000 139 D52 -0.04827 0.07994 0.000001000.00000 140 D53 -0.05346 0.09084 0.000001000.00000 141 D54 -0.05739 0.04311 0.000001000.00000 142 D55 -0.05413 0.07149 0.000001000.00000 143 D56 -0.05932 0.08238 0.000001000.00000 144 D57 -0.05314 0.03090 0.000001000.00000 145 D58 -0.04988 0.05928 0.000001000.00000 146 D59 -0.05507 0.07017 0.000001000.00000 147 D60 -0.05700 -0.01059 0.000001000.00000 148 D61 -0.06469 0.00894 0.000001000.00000 149 D62 -0.05957 -0.00865 0.000001000.00000 150 D63 -0.08416 0.03506 0.000001000.00000 151 D64 0.03086 -0.11711 0.000001000.00000 152 D65 0.02944 -0.00192 0.000001000.00000 153 D66 -0.08797 0.01889 0.000001000.00000 154 D67 0.02706 -0.13327 0.000001000.00000 155 D68 0.02564 -0.01809 0.000001000.00000 156 D69 -0.08422 -0.00412 0.000001000.00000 157 D70 0.03081 -0.15629 0.000001000.00000 158 D71 0.02939 -0.04110 0.000001000.00000 159 D72 -0.01137 -0.01225 0.000001000.00000 160 D73 -0.02043 -0.02926 0.000001000.00000 161 D74 -0.03642 -0.02235 0.000001000.00000 162 D75 0.00121 -0.00282 0.000001000.00000 163 D76 -0.00785 -0.01983 0.000001000.00000 164 D77 -0.02384 -0.01292 0.000001000.00000 165 D78 -0.00702 0.00554 0.000001000.00000 166 D79 -0.01608 -0.01148 0.000001000.00000 167 D80 -0.03207 -0.00456 0.000001000.00000 168 D81 0.06733 -0.05819 0.000001000.00000 169 D82 0.11557 -0.10154 0.000001000.00000 170 D83 -0.00171 0.01012 0.000001000.00000 171 D84 0.05245 -0.10104 0.000001000.00000 172 D85 -0.08588 0.04946 0.000001000.00000 173 D86 -0.05325 0.12385 0.000001000.00000 174 D87 0.00091 0.01268 0.000001000.00000 175 D88 -0.13742 0.16318 0.000001000.00000 176 D89 0.08343 -0.03800 0.000001000.00000 177 D90 0.13759 -0.14917 0.000001000.00000 178 D91 -0.00074 0.00133 0.000001000.00000 179 D92 -0.00101 -0.01160 0.000001000.00000 180 D93 0.00010 0.01863 0.000001000.00000 181 D94 0.00513 0.00531 0.000001000.00000 182 D95 0.00323 0.02421 0.000001000.00000 183 D96 0.00435 0.05444 0.000001000.00000 184 D97 0.13680 -0.14945 0.000001000.00000 185 D98 0.13490 -0.13056 0.000001000.00000 186 D99 0.13601 -0.10033 0.000001000.00000 187 D100 -0.09949 0.06422 0.000001000.00000 188 D101 0.05421 -0.09966 0.000001000.00000 189 D102 -0.05639 -0.01836 0.000001000.00000 190 D103 -0.05163 0.02027 0.000001000.00000 191 D104 -0.00180 -0.02788 0.000001000.00000 192 D105 0.00295 0.01075 0.000001000.00000 193 D106 -0.13327 0.11183 0.000001000.00000 194 D107 -0.12851 0.15046 0.000001000.00000 195 D108 0.00316 0.04340 0.000001000.00000 196 D109 -0.00021 0.01335 0.000001000.00000 197 D110 -0.07470 -0.00132 0.000001000.00000 198 D111 -0.00457 -0.04048 0.000001000.00000 199 D112 -0.00476 -0.06215 0.000001000.00000 200 D113 -0.03381 0.00734 0.000001000.00000 201 D114 -0.08495 0.00629 0.000001000.00000 202 D115 -0.08422 0.03799 0.000001000.00000 RFO step: Lambda0=1.066478508D-03 Lambda=-5.35041231D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.02480319 RMS(Int)= 0.00176276 Iteration 2 RMS(Cart)= 0.00128142 RMS(Int)= 0.00024282 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00024282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65705 -0.00394 0.00000 -0.02617 -0.02613 2.63092 R2 2.63779 -0.00822 0.00000 -0.01029 -0.01013 2.62766 R3 2.08383 -0.00114 0.00000 -0.00619 -0.00625 2.07758 R4 5.08517 0.00098 0.00000 0.12799 0.12779 5.21296 R5 2.64043 -0.00904 0.00000 -0.01361 -0.01378 2.62665 R6 2.08204 -0.00104 0.00000 -0.00413 -0.00413 2.07791 R7 2.82611 -0.00366 0.00000 -0.01182 -0.01218 2.81393 R8 2.08579 -0.00109 0.00000 -0.00401 -0.00401 2.08178 R9 4.09141 0.00426 0.00000 0.00961 0.00983 4.10124 R10 2.88235 -0.00491 0.00000 -0.00949 -0.00925 2.87310 R11 2.12389 -0.00030 0.00000 0.00169 0.00169 2.12557 R12 2.12494 -0.00042 0.00000 -0.00403 -0.00393 2.12100 R13 2.81832 -0.00403 0.00000 -0.00826 -0.00827 2.81005 R14 2.13015 -0.00032 0.00000 -0.00022 -0.00022 2.12993 R15 2.11888 -0.00065 0.00000 -0.00341 -0.00341 2.11547 R16 2.08254 -0.00073 0.00000 -0.00227 -0.00227 2.08028 R17 4.15900 0.00242 0.00000 -0.04993 -0.04994 4.10906 R18 5.26993 0.00151 0.00000 0.22879 0.22867 5.49860 R19 4.00616 0.00004 0.00000 0.06440 0.06480 4.07096 R20 2.66989 -0.01153 0.00000 -0.01251 -0.01286 2.65704 R21 2.06263 -0.00088 0.00000 0.00081 0.00081 2.06344 R22 2.82077 -0.00472 0.00000 -0.01024 -0.01009 2.81067 R23 2.06856 -0.00133 0.00000 -0.00335 -0.00361 2.06496 R24 2.82707 -0.00654 0.00000 -0.01400 -0.01388 2.81318 R25 2.66989 -0.00716 0.00000 -0.01437 -0.01424 2.65565 R26 2.30988 -0.00583 0.00000 -0.00608 -0.00608 2.30380 R27 2.67498 -0.00710 0.00000 -0.01609 -0.01612 2.65885 R28 2.31203 -0.00603 0.00000 -0.00892 -0.00896 2.30307 A1 2.05394 0.00054 0.00000 -0.00049 -0.00053 2.05341 A2 2.10676 -0.00044 0.00000 -0.00267 -0.00273 2.10403 A3 1.76941 -0.00055 0.00000 0.00552 0.00541 1.77482 A4 2.09583 0.00007 0.00000 0.00085 0.00088 2.09671 A5 1.34480 0.00068 0.00000 -0.03170 -0.03190 1.31290 A6 1.39106 0.00048 0.00000 0.01722 0.01750 1.40856 A7 2.06417 0.00028 0.00000 -0.00124 -0.00141 2.06276 A8 2.09692 -0.00047 0.00000 -0.00113 -0.00102 2.09590 A9 2.10050 0.00027 0.00000 0.00355 0.00362 2.10413 A10 2.11665 0.00037 0.00000 -0.00343 -0.00351 2.11314 A11 2.08476 0.00013 0.00000 0.00382 0.00390 2.08866 A12 1.67538 -0.00014 0.00000 0.00464 0.00472 1.68010 A13 2.02275 -0.00032 0.00000 0.00121 0.00122 2.02397 A14 1.63571 -0.00049 0.00000 0.00857 0.00829 1.64400 A15 1.72305 0.00015 0.00000 -0.01821 -0.01800 1.70505 A16 1.97274 -0.00055 0.00000 -0.00244 -0.00285 1.96989 A17 1.89885 -0.00035 0.00000 -0.00556 -0.00523 1.89363 A18 1.91128 0.00101 0.00000 0.00596 0.00523 1.91651 A19 1.91214 0.00017 0.00000 -0.00961 -0.00988 1.90227 A20 1.90572 -0.00024 0.00000 0.01312 0.01410 1.91983 A21 1.85969 -0.00001 0.00000 -0.00153 -0.00158 1.85811 A22 1.96758 -0.00031 0.00000 -0.00110 -0.00129 1.96629 A23 1.90336 -0.00027 0.00000 -0.00859 -0.00880 1.89457 A24 1.92562 0.00012 0.00000 0.00300 0.00331 1.92893 A25 1.86223 0.00021 0.00000 0.00132 0.00158 1.86381 A26 1.93861 0.00007 0.00000 0.00190 0.00172 1.94033 A27 1.86199 0.00020 0.00000 0.00337 0.00335 1.86534 A28 2.06852 0.00007 0.00000 -0.00182 -0.00201 2.06651 A29 2.10977 0.00021 0.00000 -0.00211 -0.00185 2.10792 A30 1.62353 0.00005 0.00000 0.03103 0.03141 1.65494 A31 2.04937 -0.00034 0.00000 0.00321 0.00320 2.05257 A32 1.74283 0.00001 0.00000 0.00090 0.00045 1.74328 A33 1.65931 0.00013 0.00000 -0.03026 -0.03038 1.62893 A34 1.71615 -0.00138 0.00000 -0.02060 -0.02082 1.69532 A35 1.87766 -0.00005 0.00000 -0.03351 -0.03415 1.84351 A36 1.90120 -0.00019 0.00000 -0.01223 -0.01242 1.88878 A37 1.53654 0.00004 0.00000 0.00710 0.00705 1.54359 A38 1.63697 0.00043 0.00000 0.03367 0.03392 1.67089 A39 2.21001 0.00032 0.00000 -0.00638 -0.00650 2.20351 A40 1.86994 -0.00003 0.00000 -0.00333 -0.00320 1.86675 A41 2.13311 -0.00042 0.00000 -0.00080 -0.00123 2.13187 A42 1.84734 0.00005 0.00000 0.00768 0.00770 1.85503 A43 1.56396 -0.00044 0.00000 -0.01137 -0.01143 1.55254 A44 1.75129 -0.00002 0.00000 0.01579 0.01593 1.76722 A45 2.21385 0.00041 0.00000 -0.00057 -0.00085 2.21300 A46 1.86681 0.00001 0.00000 -0.00269 -0.00285 1.86396 A47 2.09463 -0.00021 0.00000 -0.00152 -0.00116 2.09347 A48 1.72704 0.00032 0.00000 0.02607 0.02570 1.75274 A49 1.89853 0.00151 0.00000 0.00853 0.00851 1.90705 A50 2.35295 -0.00048 0.00000 -0.00374 -0.00390 2.34905 A51 2.03131 -0.00102 0.00000 -0.00406 -0.00422 2.02709 A52 1.27349 -0.00076 0.00000 -0.03176 -0.03181 1.24169 A53 1.65574 0.00115 0.00000 0.00262 0.00280 1.65853 A54 1.74568 0.00036 0.00000 0.03105 0.03104 1.77672 A55 1.89789 0.00071 0.00000 0.00755 0.00743 1.90533 A56 2.36004 0.00003 0.00000 -0.00402 -0.00371 2.35633 A57 2.02388 -0.00071 0.00000 -0.00335 -0.00355 2.02034 A58 1.88878 -0.00216 0.00000 -0.00860 -0.00867 1.88012 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0.05623 0.05616 -3.11855 D37 0.98035 0.00049 0.00000 0.07406 0.07422 1.05457 D38 -1.04587 0.00014 0.00000 0.07572 0.07617 -0.96970 D39 -1.40203 -0.00004 0.00000 0.04033 0.04034 -1.36168 D40 2.75303 0.00036 0.00000 0.05816 0.05840 2.81144 D41 0.72680 0.00001 0.00000 0.05981 0.06036 0.78716 D42 -1.04629 0.00015 0.00000 -0.00222 -0.00214 -1.04842 D43 2.99558 -0.00015 0.00000 0.00078 0.00122 2.99680 D44 0.89281 0.00016 0.00000 0.00313 0.00330 0.89612 D45 1.08303 0.00042 0.00000 -0.00363 -0.00360 1.07942 D46 -1.15830 0.00013 0.00000 -0.00063 -0.00024 -1.15854 D47 3.02212 0.00043 0.00000 0.00172 0.00184 3.02396 D48 3.12367 0.00002 0.00000 -0.00338 -0.00344 3.12022 D49 0.88234 -0.00028 0.00000 -0.00037 -0.00008 0.88226 D50 -1.22042 0.00003 0.00000 0.00197 0.00200 -1.21842 D51 0.30481 0.00000 0.00000 -0.04223 -0.04215 0.26266 D52 -1.76017 0.00011 0.00000 -0.03751 -0.03754 -1.79772 D53 2.48333 -0.00005 0.00000 -0.03825 -0.03829 2.44504 D54 2.42545 -0.00070 0.00000 -0.05788 -0.05766 2.36779 D55 0.36048 -0.00059 0.00000 -0.05316 -0.05305 0.30742 D56 -1.67921 -0.00074 0.00000 -0.05390 -0.05380 -1.73301 D57 -1.82714 -0.00075 0.00000 -0.05768 -0.05721 -1.88435 D58 2.39107 -0.00065 0.00000 -0.05296 -0.05260 2.33847 D59 0.35139 -0.00080 0.00000 -0.05370 -0.05335 0.29804 D60 -0.35381 -0.00085 0.00000 -0.06145 -0.06053 -0.41434 D61 1.81471 -0.00102 0.00000 -0.05182 -0.05102 1.76369 D62 -2.40474 -0.00095 0.00000 -0.05714 -0.05619 -2.46093 D63 -0.77420 0.00052 0.00000 0.00889 0.00922 -0.76498 D64 2.71572 0.00066 0.00000 0.01146 0.01157 2.72729 D65 0.95252 0.00060 0.00000 0.04517 0.04567 0.99819 D66 1.31471 0.00014 0.00000 -0.00147 -0.00133 1.31338 D67 -1.47855 0.00029 0.00000 0.00110 0.00102 -1.47753 D68 3.04143 0.00023 0.00000 0.03481 0.03512 3.07656 D69 -2.94562 0.00053 0.00000 0.00430 0.00448 -2.94114 D70 0.54431 0.00068 0.00000 0.00686 0.00683 0.55113 D71 -1.21890 0.00062 0.00000 0.04058 0.04093 -1.17797 D72 1.00341 -0.00069 0.00000 -0.01368 -0.01348 0.98994 D73 -3.04113 -0.00036 0.00000 -0.02045 -0.02043 -3.06156 D74 -0.90896 -0.00079 0.00000 -0.02080 -0.02057 -0.92952 D75 -1.08456 -0.00077 0.00000 -0.01909 -0.01902 -1.10357 D76 1.15408 -0.00045 0.00000 -0.02586 -0.02597 1.12811 D77 -2.99693 -0.00087 0.00000 -0.02621 -0.02611 -3.02303 D78 3.12185 -0.00045 0.00000 -0.01509 -0.01513 3.10671 D79 -0.92270 -0.00013 0.00000 -0.02186 -0.02209 -0.94478 D80 1.20948 -0.00055 0.00000 -0.02221 -0.02222 1.18725 D81 -0.57480 -0.00035 0.00000 0.00215 0.00204 -0.57276 D82 -0.61700 -0.00024 0.00000 0.05725 0.05694 -0.56005 D83 0.03494 0.00005 0.00000 0.00719 0.00713 0.04207 D84 1.81096 -0.00030 0.00000 -0.00182 -0.00208 1.80889 D85 -1.82136 0.00005 0.00000 -0.01245 -0.01265 -1.83402 D86 -1.74725 0.00000 0.00000 0.01108 0.01120 -1.73605 D87 0.02877 -0.00035 0.00000 0.00207 0.00199 0.03076 D88 2.67963 0.00000 0.00000 -0.00856 -0.00859 2.67104 D89 1.78564 0.00045 0.00000 0.03902 0.03915 1.82479 D90 -2.72152 0.00010 0.00000 0.03001 0.02994 -2.69158 D91 -0.07067 0.00045 0.00000 0.01938 0.01937 -0.05130 D92 2.00214 -0.00038 0.00000 -0.01259 -0.01271 1.98942 D93 -1.07877 -0.00090 0.00000 -0.01662 -0.01668 -1.09546 D94 -1.49821 -0.00111 0.00000 -0.00061 -0.00060 -1.49881 D95 0.06234 -0.00033 0.00000 -0.01094 -0.01104 0.05130 D96 -3.01857 -0.00084 0.00000 -0.01498 -0.01501 -3.03358 D97 2.01358 -0.00088 0.00000 0.02732 0.02736 2.04094 D98 -2.70906 -0.00010 0.00000 0.01699 0.01692 -2.69214 D99 0.49321 -0.00061 0.00000 0.01295 0.01296 0.50617 D100 -1.13190 -0.00059 0.00000 -0.02261 -0.02295 -1.15485 D101 2.55723 -0.00107 0.00000 -0.01052 -0.01076 2.54647 D102 -1.86710 -0.00032 0.00000 -0.03472 -0.03487 -1.90197 D103 1.30690 -0.00065 0.00000 -0.06467 -0.06469 1.24221 D104 0.05680 -0.00027 0.00000 -0.02099 -0.02106 0.03574 D105 -3.05238 -0.00061 0.00000 -0.05094 -0.05089 -3.10327 D106 2.74775 0.00026 0.00000 -0.03039 -0.03062 2.71713 D107 -0.36144 -0.00008 0.00000 -0.06034 -0.06044 -0.42188 D108 -0.01757 0.00012 0.00000 0.01409 0.01406 -0.00351 D109 3.09836 0.00038 0.00000 0.03776 0.03767 3.13603 D110 1.25894 -0.00025 0.00000 -0.03512 -0.03507 1.22387 D111 -0.02642 0.00019 0.00000 -0.00236 -0.00224 -0.02866 D112 3.06764 0.00061 0.00000 0.00068 0.00077 3.06842 D113 0.22577 0.00001 0.00000 -0.00527 -0.00503 0.22073 D114 1.54978 -0.00072 0.00000 -0.01924 -0.01927 1.53051 D115 -1.52789 -0.00129 0.00000 -0.02376 -0.02371 -1.55160 Item Value Threshold Converged? Maximum Force 0.011527 0.000450 NO RMS Force 0.001834 0.000300 NO Maximum Displacement 0.112816 0.001800 NO RMS Displacement 0.025578 0.001200 NO Predicted change in Energy=-2.189258D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930525 0.393423 -0.064441 2 6 0 -0.485379 0.364899 -1.383272 3 6 0 0.607732 -0.436963 -1.690068 4 6 0 1.711348 -0.639319 -0.711086 5 6 0 1.286728 -0.365318 0.722849 6 6 0 -0.190637 -0.307208 0.881689 7 1 0 -1.945871 0.740268 0.175299 8 1 0 -1.103771 0.797008 -2.183243 9 1 0 -0.604765 -0.513503 1.880577 10 1 0 0.853770 -0.643695 -2.743784 11 1 0 1.686969 0.642903 1.028913 12 1 0 1.738667 -1.118661 1.416690 13 1 0 2.558081 0.050444 -0.980267 14 1 0 2.111717 -1.684104 -0.799866 15 6 0 -0.725912 -2.270349 0.115102 16 6 0 -0.353333 -2.329939 -1.239371 17 1 0 -0.184363 -2.712612 0.953807 18 1 0 0.513838 -2.846880 -1.657511 19 6 0 -1.606092 -2.216572 -2.035542 20 6 0 -2.196129 -2.048194 0.151209 21 8 0 -2.695281 -2.044937 -1.164275 22 8 0 -3.013348 -1.828672 1.028288 23 8 0 -1.869149 -2.242836 -3.225651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392223 0.000000 3 C 2.387141 1.389963 0.000000 4 C 2.909330 2.507169 1.489068 0.000000 5 C 2.472191 2.847688 2.507655 1.520377 0.000000 6 C 1.390496 2.380892 2.695953 2.502954 1.487016 7 H 1.099410 2.168659 3.374367 4.008016 3.460033 8 H 2.163843 1.099582 2.166829 3.486428 3.938383 9 H 2.170652 3.382093 3.771672 3.478064 2.222621 10 H 3.382042 2.159068 1.101631 2.206201 3.504638 11 H 2.847620 3.258069 3.118288 2.161547 1.127110 12 H 3.406572 3.871320 3.375747 2.181271 1.119460 13 H 3.623085 3.086089 2.131958 1.124806 2.165594 14 H 3.756622 3.359119 2.147042 1.122387 2.176801 15 C 2.677646 3.040973 2.898025 3.046815 2.837115 16 C 3.021641 2.701906 2.170284 2.720329 3.224879 17 H 3.352766 3.876031 3.577159 3.265598 2.779792 18 H 3.888910 3.374784 2.411965 2.683855 3.524432 19 C 3.339717 2.888849 2.861359 3.904782 4.405028 20 C 2.758578 3.332314 3.721290 4.242271 3.910133 21 O 3.204622 3.277032 3.711055 4.647529 4.715799 22 O 3.235725 4.125288 4.736932 5.173271 4.552511 23 O 4.221863 3.479865 3.428430 4.659857 5.392150 6 7 8 9 10 6 C 0.000000 7 H 2.162646 0.000000 8 H 3.383329 2.505009 0.000000 9 H 1.100835 2.505689 4.298963 0.000000 10 H 3.787884 4.274855 2.494354 4.850669 0.000000 11 H 2.109453 3.733050 4.257925 2.704561 4.072198 12 H 2.160300 4.309581 4.970791 2.464363 4.279974 13 H 3.339198 4.700721 3.926025 4.301867 2.548823 14 H 3.166118 4.826235 4.290573 3.991787 2.538444 15 C 2.174418 3.248959 3.851474 2.493609 3.648921 16 C 2.935439 3.736795 3.351396 3.618941 2.561987 17 H 2.406492 3.953651 4.796230 2.423163 4.362375 18 H 3.659747 4.719850 4.021315 4.383376 2.479832 19 C 3.762901 3.707583 3.058727 4.386239 3.004408 20 C 2.754384 2.799773 3.839022 2.806854 4.433451 21 O 3.671363 3.180163 3.412895 3.998333 4.129660 22 O 3.209990 2.909733 4.566685 2.873558 5.530578 23 O 4.840898 4.524517 3.303494 5.537402 3.194328 11 12 13 14 15 11 H 0.000000 12 H 1.804481 0.000000 13 H 2.268622 2.789918 0.000000 14 H 2.989951 2.317760 1.800122 0.000000 15 C 3.891540 3.015736 4.167796 3.038584 0.000000 16 C 4.259781 3.591423 3.769574 2.585873 1.406045 17 H 3.842786 2.540273 4.346966 3.066787 1.091923 18 H 4.557598 3.733317 3.609997 2.154257 2.238643 19 C 5.330266 4.930591 4.857294 3.953799 2.324410 20 C 4.805290 4.236519 5.318556 4.426584 1.487345 21 O 5.589157 5.213374 5.658825 4.834276 2.359244 22 O 5.310523 4.820437 6.213388 5.443284 2.502269 23 O 6.250982 5.985936 5.468203 4.695094 3.531059 16 17 18 19 20 16 C 0.000000 17 H 2.232715 0.000000 18 H 1.092728 2.706380 0.000000 19 C 1.488673 3.347175 2.243724 0.000000 20 C 2.325724 2.265571 3.354592 2.271206 0.000000 21 O 2.360421 3.352129 3.344374 1.405311 1.407005 22 O 3.531179 2.964802 4.548769 3.393802 1.218730 23 O 2.500119 4.530679 2.915914 1.219117 3.398233 21 22 23 21 O 0.000000 22 O 2.226043 0.000000 23 O 2.229558 4.424558 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 -0.779488 0.709076 1.373907 2 6 0 -0.786066 -0.681672 1.437647 3 6 0 -1.249381 -1.387346 0.333401 4 6 0 -2.347746 -0.850137 -0.516496 5 6 0 -2.504137 0.657414 -0.396586 6 6 0 -1.329872 1.305956 0.245062 7 1 0 -0.151004 1.296908 2.058132 8 1 0 -0.251871 -1.198880 2.247716 9 1 0 -1.153580 2.370745 0.028306 10 1 0 -1.076369 -2.473363 0.268399 11 1 0 -3.394680 0.874495 0.259300 12 1 0 -2.719488 1.110420 -1.397385 13 1 0 -3.310670 -1.343633 -0.209206 14 1 0 -2.172840 -1.133852 -1.588254 15 6 0 0.244537 0.641016 -1.099254 16 6 0 0.323181 -0.760851 -1.024791 17 1 0 -0.230625 1.219768 -1.893964 18 1 0 -0.053019 -1.477404 -1.759011 19 6 0 1.539523 -1.081818 -0.228776 20 6 0 1.369165 1.182157 -0.290196 21 8 0 2.142081 0.113321 0.199552 22 8 0 1.718742 2.294551 0.064315 23 8 0 2.093658 -2.113869 0.108941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2752660 0.8697233 0.6583834 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 470.3180638290 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 -0.009189 0.003733 0.017298 Ang= -2.29 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) = -0.487265819462E-01 A.U. after 14 cycles NFock= 13 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 -0.004607751 -0.003277964 0.008088951 2 6 0.000894458 -0.000785566 -0.009183280 3 6 0.003275049 0.003476749 -0.004519615 4 6 0.000848330 -0.001048396 0.000002765 5 6 0.000550038 -0.000408796 0.000857066 6 6 -0.000944194 0.002043047 0.004589668 7 1 -0.000361433 0.004198529 0.000361789 8 1 -0.000288381 0.000867768 -0.001102612 9 1 0.000509504 0.002870833 0.001792046 10 1 0.000376239 -0.000175613 -0.000816810 11 1 0.000559907 -0.000338255 0.001261998 12 1 -0.000455439 -0.001393901 -0.000186919 13 1 -0.000236223 0.000462673 -0.000500799 14 1 0.001179695 -0.000151191 -0.000028350 15 6 0.003287715 -0.001568711 -0.003181234 16 6 -0.001824702 -0.005345382 0.002551801 17 1 -0.000374353 0.000491286 0.000271265 18 1 0.000452119 0.000349417 0.000359933 19 6 0.001994244 0.001393879 -0.001951034 20 6 0.001132229 0.000978984 0.000189151 21 8 -0.001579416 -0.000328954 -0.000343151 22 8 -0.003802113 -0.001876161 0.005555069 23 8 -0.000585520 -0.000434277 -0.004067699 ------------------------------------------------------------------- Cartesian Forces: Max 0.009183280 RMS 0.002518160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011023763 RMS 0.001269655 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 --- -0.03842 0.00140 0.00946 0.01179 0.01562 Eigenvalues --- 0.01910 0.02257 0.02375 0.02729 0.02950 Eigenvalues --- 0.03092 0.03182 0.03245 0.03713 0.03812 Eigenvalues --- 0.04187 0.04602 0.04730 0.05319 0.05491 Eigenvalues --- 0.05752 0.06301 0.06367 0.06600 0.07244 Eigenvalues --- 0.07504 0.07659 0.08436 0.08536 0.08897 Eigenvalues --- 0.10110 0.10233 0.10686 0.11289 0.12740 Eigenvalues --- 0.13426 0.14438 0.15431 0.17369 0.22528 Eigenvalues --- 0.23646 0.24947 0.26722 0.29726 0.30519 Eigenvalues --- 0.30784 0.31295 0.31430 0.31433 0.31797 Eigenvalues --- 0.31984 0.32554 0.32685 0.32697 0.33556 Eigenvalues --- 0.34023 0.34374 0.35360 0.40315 0.41705 Eigenvalues --- 0.46066 0.86164 0.974891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 D107 D70 D88 1 0.41696 0.41649 0.15789 -0.15680 0.15674 R4 D97 D90 R18 D67 1 0.15162 -0.15024 -0.14974 -0.14048 -0.13597 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02612 0.06688 0.00094 -0.03842 2 R2 0.03926 -0.09650 0.00264 0.00140 3 R3 -0.00529 -0.00021 0.00023 0.00946 4 R4 0.27305 0.15162 -0.00027 0.01179 5 R5 0.03698 -0.10534 0.00053 0.01562 6 R6 -0.00147 0.00229 0.00047 0.01910 7 R7 0.01421 -0.03084 0.00047 0.02257 8 R8 0.00431 -0.00380 -0.00074 0.02375 9 R9 -0.15356 0.41696 -0.00062 0.02729 10 R10 0.00383 -0.01318 0.00085 0.02950 11 R11 -0.00103 -0.00647 0.00018 0.03092 12 R12 -0.00294 -0.00143 -0.00021 0.03182 13 R13 0.01276 -0.03078 -0.00077 0.03245 14 R14 -0.00166 0.00016 0.00082 0.03713 15 R15 -0.00096 -0.00213 0.00003 0.03812 16 R16 0.00432 -0.00528 0.00032 0.04187 17 R17 -0.18629 0.41649 -0.00086 0.04602 18 R18 0.51119 -0.14048 -0.00039 0.04730 19 R19 0.18534 0.02209 -0.00163 0.05319 20 R20 0.05143 -0.12373 -0.00041 0.05491 21 R21 0.00961 -0.01683 -0.00078 0.05752 22 R22 -0.00308 -0.04747 -0.00153 0.06301 23 R23 0.00737 -0.01294 -0.00259 0.06367 24 R24 0.00000 -0.04192 0.00145 0.06600 25 R25 0.00158 -0.01232 0.00049 0.07244 26 R26 0.00181 -0.00625 0.00098 0.07504 27 R27 -0.00168 -0.01166 -0.00163 0.07659 28 R28 0.00199 -0.00358 0.00035 0.08436 29 A1 -0.01159 0.01732 -0.00021 0.08536 30 A2 0.02303 -0.02038 0.00093 0.08897 31 A3 0.00447 -0.00250 -0.00146 0.10110 32 A4 -0.01126 -0.01088 0.00012 0.10233 33 A5 -0.08415 0.03945 -0.00020 0.10686 34 A6 0.07423 -0.08729 0.00117 0.11289 35 A7 -0.01604 0.01130 0.00091 0.12740 36 A8 0.01948 -0.01564 0.00129 0.13426 37 A9 -0.00302 -0.00216 0.00041 0.14438 38 A10 -0.03424 0.01416 -0.00033 0.15431 39 A11 -0.00983 0.00955 0.00271 0.17369 40 A12 0.05153 -0.03627 0.00009 0.22528 41 A13 0.00066 0.02380 -0.00022 0.23646 42 A14 0.05387 -0.03860 0.00040 0.24947 43 A15 0.01436 -0.05753 -0.00068 0.26722 44 A16 -0.01211 0.00975 0.00179 0.29726 45 A17 0.00108 -0.00282 -0.00097 0.30519 46 A18 0.00275 0.01021 -0.00121 0.30784 47 A19 0.00146 -0.01077 0.00003 0.31295 48 A20 0.00731 -0.00504 -0.00005 0.31430 49 A21 0.00010 -0.00219 0.00024 0.31433 50 A22 -0.00829 0.01162 0.00028 0.31797 51 A23 -0.00002 -0.00422 0.00120 0.31984 52 A24 0.00451 0.01158 -0.00033 0.32554 53 A25 0.00278 -0.02492 0.00015 0.32685 54 A26 -0.00086 0.01448 0.00040 0.32697 55 A27 0.00238 -0.01172 -0.00025 0.33556 56 A28 -0.03906 -0.00169 -0.00118 0.34023 57 A29 -0.00405 0.03147 -0.00622 0.34374 58 A30 0.07865 -0.03108 0.00432 0.35360 59 A31 0.00326 0.01678 0.00466 0.40315 60 A32 0.04753 -0.00598 0.00214 0.41705 61 A33 -0.01365 -0.09235 0.01133 0.46066 62 A34 -0.06447 0.08660 0.00611 0.86164 63 A35 -0.06790 0.05354 0.00456 0.97489 64 A36 -0.02812 -0.02265 0.000001000.00000 65 A37 0.07050 -0.07460 0.000001000.00000 66 A38 0.08742 -0.05129 0.000001000.00000 67 A39 -0.03045 0.02112 0.000001000.00000 68 A40 -0.00268 0.02903 0.000001000.00000 69 A41 -0.02321 0.01461 0.000001000.00000 70 A42 0.02652 0.00059 0.000001000.00000 71 A43 0.03912 -0.08818 0.000001000.00000 72 A44 0.06814 -0.04062 0.000001000.00000 73 A45 -0.03437 0.03172 0.000001000.00000 74 A46 -0.01321 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0.000001000.00000 168 D81 0.06777 -0.05652 0.000001000.00000 169 D82 0.11819 -0.11312 0.000001000.00000 170 D83 -0.00225 0.00700 0.000001000.00000 171 D84 0.05605 -0.09530 0.000001000.00000 172 D85 -0.08403 0.04907 0.000001000.00000 173 D86 -0.05831 0.11467 0.000001000.00000 174 D87 -0.00001 0.01237 0.000001000.00000 175 D88 -0.14009 0.15674 0.000001000.00000 176 D89 0.08384 -0.04744 0.000001000.00000 177 D90 0.14214 -0.14974 0.000001000.00000 178 D91 0.00206 -0.00537 0.000001000.00000 179 D92 0.00216 -0.00852 0.000001000.00000 180 D93 0.00042 0.02306 0.000001000.00000 181 D94 0.00204 0.00540 0.000001000.00000 182 D95 0.00089 0.02791 0.000001000.00000 183 D96 -0.00085 0.05949 0.000001000.00000 184 D97 0.13945 -0.15024 0.000001000.00000 185 D98 0.13830 -0.12774 0.000001000.00000 186 D99 0.13656 -0.09616 0.000001000.00000 187 D100 -0.10211 0.06828 0.000001000.00000 188 D101 0.05384 -0.08835 0.000001000.00000 189 D102 -0.05617 -0.00663 0.000001000.00000 190 D103 -0.05167 0.03641 0.000001000.00000 191 D104 -0.00423 -0.01965 0.000001000.00000 192 D105 0.00027 0.02339 0.000001000.00000 193 D106 -0.13837 0.11485 0.000001000.00000 194 D107 -0.13387 0.15789 0.000001000.00000 195 D108 0.00436 0.03707 0.000001000.00000 196 D109 0.00081 0.00297 0.000001000.00000 197 D110 -0.07350 0.00666 0.000001000.00000 198 D111 -0.00373 -0.03892 0.000001000.00000 199 D112 -0.00187 -0.06183 0.000001000.00000 200 D113 -0.03155 0.00798 0.000001000.00000 201 D114 -0.08231 0.00937 0.000001000.00000 202 D115 -0.08448 0.04225 0.000001000.00000 RFO step: Lambda0=2.296864627D-05 Lambda=-2.79501513D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.677 Iteration 1 RMS(Cart)= 0.02448918 RMS(Int)= 0.00146056 Iteration 2 RMS(Cart)= 0.00108068 RMS(Int)= 0.00016528 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00016527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63092 0.01102 0.00000 0.02992 0.02992 2.66084 R2 2.62766 0.00174 0.00000 0.00768 0.00765 2.63531 R3 2.07758 0.00194 0.00000 0.00441 0.00441 2.08200 R4 5.21296 0.00021 0.00000 0.14260 0.14263 5.35558 R5 2.62665 0.00229 0.00000 0.00583 0.00578 2.63243 R6 2.07791 0.00131 0.00000 0.00442 0.00442 2.08233 R7 2.81393 0.00269 0.00000 0.00626 0.00602 2.81995 R8 2.08178 0.00090 0.00000 0.00234 0.00234 2.08412 R9 4.10124 0.00269 0.00000 0.07099 0.07116 4.17240 R10 2.87310 0.00350 0.00000 0.01364 0.01384 2.88693 R11 2.12557 0.00023 0.00000 0.00262 0.00262 2.12820 R12 2.12100 0.00063 0.00000 -0.00030 -0.00033 2.12067 R13 2.81005 0.00184 0.00000 0.00451 0.00442 2.81447 R14 2.12993 0.00024 0.00000 0.00158 0.00158 2.13151 R15 2.11547 0.00064 0.00000 0.00123 0.00123 2.11670 R16 2.08028 0.00090 0.00000 0.00294 0.00294 2.08321 R17 4.10906 0.00228 0.00000 0.02499 0.02465 4.13371 R18 5.49860 0.00219 0.00000 0.22386 0.22394 5.72253 R19 4.07096 0.00023 0.00000 0.05983 0.06013 4.13109 R20 2.65704 0.00159 0.00000 0.00045 0.00017 2.65721 R21 2.06344 -0.00018 0.00000 -0.00015 -0.00015 2.06329 R22 2.81067 0.00199 0.00000 0.00545 0.00545 2.81612 R23 2.06496 0.00028 0.00000 -0.00035 -0.00038 2.06458 R24 2.81318 0.00209 0.00000 0.00490 0.00489 2.81808 R25 2.65565 0.00396 0.00000 0.01031 0.01041 2.66607 R26 2.30380 0.00411 0.00000 0.00477 0.00477 2.30856 R27 2.65885 0.00343 0.00000 0.00869 0.00877 2.66762 R28 2.30307 0.00549 0.00000 0.00652 0.00649 2.30955 A1 2.05341 -0.00029 0.00000 0.00326 0.00317 2.05659 A2 2.10403 0.00040 0.00000 -0.00487 -0.00486 2.09917 A3 1.77482 -0.00041 0.00000 0.00128 0.00131 1.77613 A4 2.09671 0.00007 0.00000 -0.00129 -0.00128 2.09543 A5 1.31290 0.00031 0.00000 -0.02330 -0.02335 1.28955 A6 1.40856 0.00070 0.00000 0.01092 0.01100 1.41957 A7 2.06276 -0.00104 0.00000 -0.00051 -0.00062 2.06215 A8 2.09590 0.00084 0.00000 0.00134 0.00140 2.09730 A9 2.10413 0.00027 0.00000 -0.00082 -0.00077 2.10336 A10 2.11314 0.00008 0.00000 -0.00474 -0.00478 2.10836 A11 2.08866 -0.00008 0.00000 0.00787 0.00762 2.09628 A12 1.68010 -0.00028 0.00000 -0.00569 -0.00561 1.67450 A13 2.02397 0.00027 0.00000 0.00792 0.00774 2.03171 A14 1.64400 -0.00118 0.00000 -0.00322 -0.00359 1.64041 A15 1.70505 0.00075 0.00000 -0.02229 -0.02207 1.68298 A16 1.96989 0.00101 0.00000 0.00765 0.00741 1.97730 A17 1.89363 -0.00064 0.00000 -0.00621 -0.00581 1.88781 A18 1.91651 0.00006 0.00000 0.00207 0.00134 1.91785 A19 1.90227 0.00015 0.00000 -0.00547 -0.00565 1.89662 A20 1.91983 -0.00079 0.00000 0.00524 0.00592 1.92575 A21 1.85811 0.00016 0.00000 -0.00424 -0.00425 1.85386 A22 1.96629 0.00079 0.00000 0.00786 0.00734 1.97363 A23 1.89457 0.00002 0.00000 -0.00074 -0.00064 1.89393 A24 1.92893 -0.00023 0.00000 0.00209 0.00230 1.93124 A25 1.86381 -0.00023 0.00000 -0.00348 -0.00335 1.86046 A26 1.94033 -0.00045 0.00000 -0.00306 -0.00291 1.93742 A27 1.86534 0.00009 0.00000 -0.00345 -0.00354 1.86180 A28 2.06651 0.00050 0.00000 0.00267 0.00260 2.06911 A29 2.10792 -0.00024 0.00000 0.00256 0.00259 2.11051 A30 1.65494 -0.00056 0.00000 0.01783 0.01801 1.67295 A31 2.05257 -0.00017 0.00000 0.00171 0.00156 2.05414 A32 1.74328 -0.00137 0.00000 -0.01941 -0.01966 1.72362 A33 1.62893 0.00165 0.00000 -0.01836 -0.01843 1.61050 A34 1.69532 -0.00026 0.00000 -0.01527 -0.01530 1.68003 A35 1.84351 0.00011 0.00000 -0.02464 -0.02521 1.81830 A36 1.88878 0.00129 0.00000 -0.00473 -0.00495 1.88382 A37 1.54359 -0.00037 0.00000 -0.01139 -0.01134 1.53225 A38 1.67089 -0.00079 0.00000 0.01931 0.01936 1.69025 A39 2.20351 -0.00042 0.00000 -0.00217 -0.00232 2.20120 A40 1.86675 0.00075 0.00000 0.00546 0.00553 1.87227 A41 2.13187 -0.00042 0.00000 -0.00381 -0.00372 2.12815 A42 1.85503 0.00043 0.00000 0.00758 0.00768 1.86271 A43 1.55254 -0.00014 0.00000 -0.02704 -0.02699 1.52555 A44 1.76722 -0.00089 0.00000 0.00421 0.00408 1.77130 A45 2.21300 -0.00070 0.00000 0.00188 0.00153 2.21453 A46 1.86396 0.00103 0.00000 0.00316 0.00308 1.86704 A47 2.09347 -0.00009 0.00000 0.00397 0.00419 2.09765 A48 1.75274 0.00029 0.00000 0.03117 0.03105 1.78379 A49 1.90705 -0.00156 0.00000 -0.00611 -0.00625 1.90080 A50 2.34905 0.00038 0.00000 0.00193 0.00195 2.35100 A51 2.02709 0.00118 0.00000 0.00421 0.00424 2.03133 A52 1.24169 0.00042 0.00000 -0.02143 -0.02144 1.22025 A53 1.65853 -0.00001 0.00000 -0.00402 -0.00409 1.65444 A54 1.77672 -0.00040 0.00000 0.02513 0.02506 1.80178 A55 1.90533 -0.00119 0.00000 -0.00742 -0.00755 1.89777 A56 2.35633 0.00003 0.00000 -0.00019 -0.00004 2.35629 A57 2.02034 0.00117 0.00000 0.00784 0.00781 2.02814 A58 1.88012 0.00099 0.00000 0.00602 0.00597 1.88609 A59 1.26826 -0.00027 0.00000 -0.02184 -0.02182 1.24644 D1 0.08093 0.00002 0.00000 -0.02041 -0.02044 0.06048 D2 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0.08070 0.08095 -0.88875 D39 -1.36168 0.00073 0.00000 0.04159 0.04148 -1.32020 D40 2.81144 0.00033 0.00000 0.04787 0.04789 2.85933 D41 0.78716 0.00047 0.00000 0.05531 0.05550 0.84266 D42 -1.04842 -0.00072 0.00000 -0.00576 -0.00577 -1.05419 D43 2.99680 -0.00001 0.00000 0.00035 0.00062 2.99742 D44 0.89612 0.00020 0.00000 0.00183 0.00179 0.89791 D45 1.07942 -0.00089 0.00000 -0.01203 -0.01209 1.06734 D46 -1.15854 -0.00018 0.00000 -0.00592 -0.00570 -1.16424 D47 3.02396 0.00003 0.00000 -0.00443 -0.00452 3.01944 D48 3.12022 -0.00073 0.00000 -0.00791 -0.00800 3.11222 D49 0.88226 -0.00002 0.00000 -0.00181 -0.00161 0.88064 D50 -1.21842 0.00019 0.00000 -0.00032 -0.00044 -1.21886 D51 0.26266 -0.00013 0.00000 -0.04818 -0.04843 0.21423 D52 -1.79772 -0.00032 0.00000 -0.04812 -0.04829 -1.84600 D53 2.44504 -0.00031 0.00000 -0.04470 -0.04494 2.40010 D54 2.36779 -0.00017 0.00000 -0.05486 -0.05491 2.31288 D55 0.30742 -0.00037 0.00000 -0.05480 -0.05477 0.25265 D56 -1.73301 -0.00036 0.00000 -0.05138 -0.05142 -1.78443 D57 -1.88435 -0.00034 0.00000 -0.06017 -0.05997 -1.94432 D58 2.33847 -0.00053 0.00000 -0.06010 -0.05983 2.27864 D59 0.29804 -0.00052 0.00000 -0.05668 -0.05648 0.24156 D60 -0.41434 -0.00081 0.00000 -0.05766 -0.05707 -0.47142 D61 1.76369 -0.00003 0.00000 -0.04288 -0.04252 1.72117 D62 -2.46093 -0.00017 0.00000 -0.04903 -0.04855 -2.50948 D63 -0.76498 0.00090 0.00000 0.03875 0.03887 -0.72611 D64 2.72729 0.00069 0.00000 0.01740 0.01738 2.74467 D65 0.99819 -0.00041 0.00000 0.04904 0.04915 1.04734 D66 1.31338 0.00122 0.00000 0.04013 0.04015 1.35354 D67 -1.47753 0.00102 0.00000 0.01878 0.01866 -1.45887 D68 3.07656 -0.00009 0.00000 0.05042 0.05043 3.12699 D69 -2.94114 0.00096 0.00000 0.03237 0.03249 -2.90865 D70 0.55113 0.00075 0.00000 0.01103 0.01099 0.56213 D71 -1.17797 -0.00035 0.00000 0.04266 0.04277 -1.13520 D72 0.98994 0.00055 0.00000 -0.01411 -0.01404 0.97590 D73 -3.06156 0.00024 0.00000 -0.02200 -0.02195 -3.08351 D74 -0.92952 -0.00024 0.00000 -0.02640 -0.02635 -0.95587 D75 -1.10357 0.00044 0.00000 -0.01748 -0.01713 -1.12070 D76 1.12811 0.00013 0.00000 -0.02537 -0.02504 1.10308 D77 -3.02303 -0.00035 0.00000 -0.02977 -0.02944 -3.05247 D78 3.10671 0.00046 0.00000 -0.01186 -0.01193 3.09478 D79 -0.94478 0.00015 0.00000 -0.01975 -0.01984 -0.96463 D80 1.18725 -0.00033 0.00000 -0.02414 -0.02424 1.16301 D81 -0.57276 -0.00001 0.00000 -0.00842 -0.00846 -0.58122 D82 -0.56005 0.00008 0.00000 0.03501 0.03483 -0.52522 D83 0.04207 0.00007 0.00000 0.00874 0.00870 0.05077 D84 1.80889 -0.00007 0.00000 -0.02007 -0.02011 1.78878 D85 -1.83402 0.00048 0.00000 -0.00033 -0.00031 -1.83433 D86 -1.73605 -0.00029 0.00000 0.02886 0.02889 -1.70716 D87 0.03076 -0.00043 0.00000 0.00006 0.00008 0.03085 D88 2.67104 0.00012 0.00000 0.01979 0.01988 2.69092 D89 1.82479 -0.00002 0.00000 0.03077 0.03072 1.85552 D90 -2.69158 -0.00016 0.00000 0.00196 0.00192 -2.68966 D91 -0.05130 0.00040 0.00000 0.02169 0.02171 -0.02959 D92 1.98942 0.00088 0.00000 -0.00899 -0.00895 1.98047 D93 -1.09546 0.00050 0.00000 -0.01463 -0.01462 -1.11008 D94 -1.49881 -0.00093 0.00000 -0.00272 -0.00277 -1.50158 D95 0.05130 -0.00038 0.00000 -0.01222 -0.01216 0.03913 D96 -3.03358 -0.00077 0.00000 -0.01786 -0.01783 -3.05142 D97 2.04094 -0.00065 0.00000 -0.00126 -0.00130 2.03964 D98 -2.69214 -0.00010 0.00000 -0.01076 -0.01070 -2.70284 D99 0.50617 -0.00049 0.00000 -0.01641 -0.01637 0.48980 D100 -1.15485 0.00027 0.00000 -0.00204 -0.00207 -1.15692 D101 2.54647 -0.00059 0.00000 -0.02377 -0.02377 2.52270 D102 -1.90197 -0.00086 0.00000 -0.03613 -0.03608 -1.93806 D103 1.24221 -0.00030 0.00000 -0.05105 -0.05107 1.19113 D104 0.03574 -0.00040 0.00000 -0.02511 -0.02498 0.01076 D105 -3.10327 0.00016 0.00000 -0.04003 -0.03997 3.13994 D106 2.71713 -0.00013 0.00000 -0.00769 -0.00767 2.70946 D107 -0.42188 0.00043 0.00000 -0.02261 -0.02265 -0.44454 D108 -0.00351 0.00018 0.00000 0.01744 0.01737 0.01387 D109 3.13603 -0.00027 0.00000 0.02927 0.02927 -3.11789 D110 1.22387 0.00060 0.00000 -0.02740 -0.02738 1.19649 D111 -0.02866 0.00013 0.00000 -0.00351 -0.00355 -0.03221 D112 3.06842 0.00041 0.00000 0.00074 0.00075 3.06916 D113 0.22073 0.00019 0.00000 -0.00113 -0.00101 0.21972 D114 1.53051 0.00040 0.00000 -0.00683 -0.00688 1.52363 D115 -1.55160 0.00006 0.00000 -0.01237 -0.01248 -1.56408 Item Value Threshold Converged? Maximum Force 0.011024 0.000450 NO RMS Force 0.001270 0.000300 NO Maximum Displacement 0.111369 0.001800 NO RMS Displacement 0.025089 0.001200 NO Predicted change in Energy=-1.503932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918183 0.426352 -0.076197 2 6 0 -0.467820 0.385557 -1.409660 3 6 0 0.625939 -0.423316 -1.709523 4 6 0 1.723070 -0.623259 -0.717985 5 6 0 1.283529 -0.384795 0.725555 6 6 0 -0.194976 -0.289329 0.877499 7 1 0 -1.933278 0.785936 0.156453 8 1 0 -1.085322 0.813044 -2.215998 9 1 0 -0.622603 -0.501054 1.871265 10 1 0 0.862572 -0.667132 -2.758751 11 1 0 1.707241 0.601950 1.070610 12 1 0 1.706809 -1.170580 1.402326 13 1 0 2.554638 0.094954 -0.964922 14 1 0 2.154998 -1.653038 -0.829109 15 6 0 -0.735591 -2.271348 0.126280 16 6 0 -0.366003 -2.336428 -1.228852 17 1 0 -0.180455 -2.694535 0.965840 18 1 0 0.509998 -2.838464 -1.646225 19 6 0 -1.620583 -2.229468 -2.027885 20 6 0 -2.213017 -2.082226 0.173403 21 8 0 -2.713260 -2.088594 -1.146620 22 8 0 -3.031606 -1.887606 1.059809 23 8 0 -1.881801 -2.227437 -3.221268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408054 0.000000 3 C 2.402915 1.393020 0.000000 4 C 2.913725 2.509208 1.492254 0.000000 5 C 2.479576 2.867021 2.522600 1.527700 0.000000 6 C 1.394547 2.400211 2.717450 2.517137 1.489355 7 H 1.101746 2.181875 3.390243 4.014892 3.470207 8 H 2.180875 1.101923 2.171064 3.492001 3.962197 9 H 2.177167 3.402133 3.793012 3.495902 2.226995 10 H 3.400426 2.167521 1.102870 2.215200 3.520981 11 H 2.870340 3.305973 3.154286 2.168054 1.127945 12 H 3.409810 3.880443 3.377911 2.189873 1.120109 13 H 3.600019 3.068794 2.131411 1.126194 2.168775 14 H 3.786183 3.372253 2.150666 1.122210 2.187437 15 C 2.711443 3.080578 2.939244 3.077986 2.827554 16 C 3.044087 2.729883 2.207938 2.749575 3.217069 17 H 3.371946 3.900327 3.600871 3.278545 2.745157 18 H 3.894061 3.377337 2.418757 2.690782 3.499169 19 C 3.369842 2.923940 2.900069 3.933924 4.406599 20 C 2.834053 3.412002 3.789071 4.291380 3.925810 21 O 3.270024 3.351509 3.773626 4.691690 4.730992 22 O 3.333387 4.223571 4.815701 5.231259 4.581546 23 O 4.226420 3.479799 3.439329 4.672784 5.384427 6 7 8 9 10 6 C 0.000000 7 H 2.167440 0.000000 8 H 3.402597 2.519581 0.000000 9 H 1.102390 2.512925 4.318180 0.000000 10 H 3.805714 4.292622 2.505952 4.865222 0.000000 11 H 2.109526 3.758047 4.317958 2.699229 4.121655 12 H 2.160748 4.316293 4.982271 2.468669 4.275601 13 H 3.332051 4.677214 3.915374 4.300470 2.581024 14 H 3.208519 4.861475 4.301709 4.041554 2.523073 15 C 2.187463 3.283649 3.888708 2.488309 3.667566 16 C 2.942207 3.758268 3.378024 3.611810 2.576148 17 H 2.406872 3.980098 4.821409 2.413845 4.367018 18 H 3.655716 4.728163 4.025319 4.372528 2.465098 19 C 3.773294 3.736546 3.094959 4.380268 3.023428 20 C 2.789753 2.881822 3.919633 2.812874 4.478758 21 O 3.698129 3.251045 3.494746 3.999844 4.172062 22 O 3.261012 3.028235 4.670380 2.895563 5.588881 23 O 4.837513 4.526816 3.299920 5.522669 3.190620 11 12 13 14 15 11 H 0.000000 12 H 1.803302 0.000000 13 H 2.262414 2.815005 0.000000 14 H 2.982346 2.326573 1.798230 0.000000 15 C 3.887805 2.967373 4.197108 3.106539 0.000000 16 C 4.268481 3.546667 3.809386 2.642398 1.406134 17 H 3.800156 2.464695 4.357731 3.124244 1.091845 18 H 4.544340 3.675303 3.640009 2.186078 2.239394 19 C 5.356492 4.894806 4.895436 4.003042 2.329247 20 C 4.835101 4.207896 5.363434 4.502088 1.490227 21 O 5.629916 5.184291 5.705404 4.898005 2.358992 22 O 5.353007 4.804583 6.263881 5.524844 2.508071 23 O 6.269519 5.947494 5.492412 4.727379 3.538616 16 17 18 19 20 16 C 0.000000 17 H 2.231444 0.000000 18 H 1.092528 2.705610 0.000000 19 C 1.491262 3.354496 2.248536 0.000000 20 C 2.332895 2.265875 3.361213 2.284366 0.000000 21 O 2.361736 3.353319 3.346834 1.410822 1.411645 22 O 3.541871 2.964630 4.557380 3.411996 1.222162 23 O 2.505842 4.543637 2.928279 1.221639 3.413881 21 22 23 21 O 0.000000 22 O 2.238318 0.000000 23 O 2.239368 4.445803 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 -0.802534 0.683817 1.410156 2 6 0 -0.842768 -0.723468 1.433498 3 6 0 -1.312198 -1.386425 0.301850 4 6 0 -2.385035 -0.787173 -0.544754 5 6 0 -2.474356 0.732835 -0.420393 6 6 0 -1.304889 1.330940 0.281602 7 1 0 -0.170167 1.233329 2.125694 8 1 0 -0.328596 -1.278918 2.234332 9 1 0 -1.082084 2.393771 0.091837 10 1 0 -1.143688 -2.470152 0.185825 11 1 0 -3.384692 0.989019 0.194358 12 1 0 -2.622776 1.203432 -1.425954 13 1 0 -3.370324 -1.233077 -0.230610 14 1 0 -2.234916 -1.082621 -1.616915 15 6 0 0.274881 0.666965 -1.077979 16 6 0 0.319772 -0.737838 -1.036432 17 1 0 -0.196558 1.273166 -1.854117 18 1 0 -0.082681 -1.429048 -1.780662 19 6 0 1.523595 -1.111562 -0.239561 20 6 0 1.424249 1.170382 -0.274050 21 8 0 2.169039 0.065964 0.193165 22 8 0 1.810942 2.272797 0.084881 23 8 0 2.031542 -2.167479 0.106028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586999 0.8562812 0.6489717 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 468.3642446317 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 -0.009055 0.003649 0.012762 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) = -0.497719394344E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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 0.002959260 -0.010411412 0.002829735 2 6 0.004517687 -0.007024910 0.000700583 3 6 -0.002291151 0.010268971 0.001852855 4 6 -0.002822092 0.000180871 0.001276369 5 6 -0.001005433 -0.000330864 -0.002752687 6 6 -0.002874743 0.009665250 -0.003786112 7 1 0.001826687 0.003343613 -0.000532260 8 1 0.000533530 -0.000002013 0.001210098 9 1 0.001203433 0.003755837 0.000528652 10 1 0.000379626 0.001022429 0.000819441 11 1 0.000424464 -0.000931176 0.000503283 12 1 -0.000549988 -0.001236223 -0.001096058 13 1 -0.000941143 0.000078238 -0.000355915 14 1 0.000071866 -0.000138945 0.000615095 15 6 0.001558597 -0.005286869 -0.010793744 16 6 -0.007093574 -0.007317308 0.007807910 17 1 -0.000164947 0.001133307 0.000537325 18 1 0.000509406 0.001498278 0.000363817 19 6 0.000419880 0.003229083 -0.000195194 20 6 -0.000486813 0.003123017 -0.001270675 21 8 0.001333396 -0.000338837 0.000770480 22 8 0.002377865 -0.003237103 -0.002622353 23 8 0.000114188 -0.001043235 0.003589352 ------------------------------------------------------------------- Cartesian Forces: Max 0.010793744 RMS 0.003533603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008429018 RMS 0.001411240 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 --- -0.04149 -0.00033 0.00995 0.01174 0.01564 Eigenvalues --- 0.01904 0.02241 0.02389 0.02738 0.02929 Eigenvalues --- 0.03078 0.03159 0.03213 0.03678 0.03791 Eigenvalues --- 0.04203 0.04586 0.04689 0.05297 0.05502 Eigenvalues --- 0.05747 0.06317 0.06361 0.06603 0.07276 Eigenvalues --- 0.07549 0.07678 0.08480 0.08597 0.08808 Eigenvalues --- 0.10146 0.10267 0.10710 0.11245 0.12726 Eigenvalues --- 0.13516 0.14508 0.15437 0.17495 0.22510 Eigenvalues --- 0.23766 0.24948 0.26871 0.29882 0.30544 Eigenvalues --- 0.30840 0.31295 0.31430 0.31433 0.31843 Eigenvalues --- 0.32039 0.32623 0.32685 0.32698 0.33557 Eigenvalues --- 0.34027 0.34420 0.35737 0.40373 0.41731 Eigenvalues --- 0.46793 0.86265 0.975471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 R4 D88 D97 1 0.45070 0.42102 0.24979 0.16595 -0.14503 D90 D107 D70 D86 D98 1 -0.14286 0.13903 -0.13742 0.13103 -0.12984 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02749 0.06571 0.00678 -0.04149 2 R2 0.04127 -0.10186 0.00201 -0.00033 3 R3 -0.00565 -0.00132 0.00060 0.00995 4 R4 0.25376 0.24979 -0.00003 0.01174 5 R5 0.03806 -0.11181 -0.00079 0.01564 6 R6 -0.00175 0.00160 0.00045 0.01904 7 R7 0.01450 -0.03403 0.00020 0.02241 8 R8 0.00460 -0.00474 -0.00104 0.02389 9 R9 -0.16867 0.45070 -0.00117 0.02738 10 R10 0.00360 -0.01394 0.00073 0.02929 11 R11 -0.00128 -0.00552 -0.00022 0.03078 12 R12 -0.00289 -0.00253 -0.00022 0.03159 13 R13 0.01395 -0.03165 -0.00070 0.03213 14 R14 -0.00191 0.00013 0.00093 0.03678 15 R15 -0.00092 -0.00211 -0.00035 0.03791 16 R16 0.00463 -0.00543 0.00010 0.04203 17 R17 -0.19991 0.42102 -0.00092 0.04586 18 R18 0.50126 0.03335 -0.00011 0.04689 19 R19 0.17974 0.06572 -0.00187 0.05297 20 R20 0.05261 -0.12786 -0.00081 0.05502 21 R21 0.01010 -0.01584 -0.00077 0.05747 22 R22 -0.00186 -0.04635 -0.00233 0.06317 23 R23 0.00710 -0.01285 -0.00313 0.06361 24 R24 0.00075 -0.04158 0.00253 0.06603 25 R25 0.00171 -0.01178 0.00058 0.07276 26 R26 0.00153 -0.00687 0.00070 0.07549 27 R27 -0.00152 -0.01249 -0.00230 0.07678 28 R28 0.00181 -0.00470 -0.00073 0.08480 29 A1 -0.01154 0.01956 -0.00048 0.08597 30 A2 0.02377 -0.02438 0.00035 0.08808 31 A3 0.00311 -0.00157 -0.00058 0.10146 32 A4 -0.01048 -0.01100 0.00087 0.10267 33 A5 -0.08258 0.02188 0.00050 0.10710 34 A6 0.07927 -0.07462 0.00056 0.11245 35 A7 -0.01628 0.01235 0.00129 0.12726 36 A8 0.02051 -0.01702 0.00173 0.13516 37 A9 -0.00281 -0.00135 0.00063 0.14508 38 A10 -0.03395 0.01097 0.00025 0.15437 39 A11 -0.00864 0.01145 0.00002 0.17495 40 A12 0.05170 -0.03720 0.00078 0.22510 41 A13 0.00200 0.02523 -0.00063 0.23766 42 A14 0.05329 -0.03751 -0.00070 0.24948 43 A15 0.01913 -0.07211 0.00143 0.26871 44 A16 -0.01335 0.01408 0.00039 0.29882 45 A17 0.00236 -0.00710 -0.00041 0.30544 46 A18 0.00134 0.01143 0.00128 0.30840 47 A19 0.00160 -0.01558 -0.00021 0.31295 48 A20 0.00868 -0.00092 -0.00039 0.31430 49 A21 0.00009 -0.00358 0.00018 0.31433 50 A22 -0.00851 0.01420 0.00108 0.31843 51 A23 0.00026 -0.00536 0.00015 0.32039 52 A24 0.00430 0.01186 -0.00076 0.32623 53 A25 0.00366 -0.02442 0.00009 0.32685 54 A26 -0.00171 0.01312 -0.00024 0.32698 55 A27 0.00266 -0.01307 0.00042 0.33557 56 A28 -0.03797 0.00063 -0.00003 0.34027 57 A29 -0.00434 0.03004 -0.00054 0.34420 58 A30 0.07708 -0.01509 -0.00830 0.35737 59 A31 0.00340 0.01524 0.00727 0.40373 60 A32 0.04530 -0.01932 -0.00027 0.41731 61 A33 -0.00537 -0.10214 -0.01189 0.46793 62 A34 -0.06926 0.07033 -0.00425 0.86265 63 A35 -0.06769 0.03224 -0.00402 0.97547 64 A36 -0.02491 -0.02880 0.000001000.00000 65 A37 0.07231 -0.07843 0.000001000.00000 66 A38 0.08658 -0.03406 0.000001000.00000 67 A39 -0.03194 0.01938 0.000001000.00000 68 A40 -0.00309 0.03059 0.000001000.00000 69 A41 -0.02336 0.01225 0.000001000.00000 70 A42 0.02518 0.00441 0.000001000.00000 71 A43 0.04367 -0.10258 0.000001000.00000 72 A44 0.06700 -0.03552 0.000001000.00000 73 A45 -0.03539 0.03090 0.000001000.00000 74 A46 -0.01306 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0.03076 0.000001000.00000 99 D12 0.04085 -0.09374 0.000001000.00000 100 D13 0.08340 -0.05181 0.000001000.00000 101 D14 -0.04557 0.10379 0.000001000.00000 102 D15 0.00666 -0.02818 0.000001000.00000 103 D16 0.00110 0.03524 0.000001000.00000 104 D17 -0.04036 0.01437 0.000001000.00000 105 D18 0.01761 -0.04358 0.000001000.00000 106 D19 0.02038 -0.02590 0.000001000.00000 107 D20 0.01009 -0.00124 0.000001000.00000 108 D21 0.03790 -0.06637 0.000001000.00000 109 D22 0.04067 -0.04869 0.000001000.00000 110 D23 0.03039 -0.02403 0.000001000.00000 111 D24 0.05390 -0.07987 0.000001000.00000 112 D25 0.05667 -0.06220 0.000001000.00000 113 D26 0.04639 -0.03753 0.000001000.00000 114 D27 -0.12887 0.08990 0.000001000.00000 115 D28 0.01162 -0.08028 0.000001000.00000 116 D29 -0.04058 0.02478 0.000001000.00000 117 D30 -0.13881 0.12333 0.000001000.00000 118 D31 0.00167 -0.04685 0.000001000.00000 119 D32 -0.05053 0.05821 0.000001000.00000 120 D33 0.15933 -0.08737 0.000001000.00000 121 D34 0.16416 -0.07174 0.000001000.00000 122 D35 0.16202 -0.06965 0.000001000.00000 123 D36 0.02218 0.07437 0.000001000.00000 124 D37 0.02701 0.08999 0.000001000.00000 125 D38 0.02487 0.09208 0.000001000.00000 126 D39 0.07144 -0.02236 0.000001000.00000 127 D40 0.07627 -0.00674 0.000001000.00000 128 D41 0.07413 -0.00465 0.000001000.00000 129 D42 0.01421 -0.01694 0.000001000.00000 130 D43 0.03215 -0.01500 0.000001000.00000 131 D44 0.03556 -0.02137 0.000001000.00000 132 D45 -0.00396 -0.01740 0.000001000.00000 133 D46 0.01399 -0.01546 0.000001000.00000 134 D47 0.01740 -0.02184 0.000001000.00000 135 D48 0.00933 -0.00769 0.000001000.00000 136 D49 0.02728 -0.00575 0.000001000.00000 137 D50 0.03069 -0.01212 0.000001000.00000 138 D51 -0.05407 0.02295 0.000001000.00000 139 D52 -0.05364 0.04828 0.000001000.00000 140 D53 -0.05943 0.06055 0.000001000.00000 141 D54 -0.05855 0.01218 0.000001000.00000 142 D55 -0.05812 0.03751 0.000001000.00000 143 D56 -0.06391 0.04978 0.000001000.00000 144 D57 -0.05268 -0.00165 0.000001000.00000 145 D58 -0.05225 0.02368 0.000001000.00000 146 D59 -0.05804 0.03595 0.000001000.00000 147 D60 -0.04562 -0.03742 0.000001000.00000 148 D61 -0.05560 -0.01186 0.000001000.00000 149 D62 -0.04913 -0.03289 0.000001000.00000 150 D63 -0.07726 0.05323 0.000001000.00000 151 D64 0.04872 -0.10036 0.000001000.00000 152 D65 0.02929 0.02441 0.000001000.00000 153 D66 -0.07947 0.03887 0.000001000.00000 154 D67 0.04650 -0.11472 0.000001000.00000 155 D68 0.02707 0.01005 0.000001000.00000 156 D69 -0.07510 0.01617 0.000001000.00000 157 D70 0.05087 -0.13742 0.000001000.00000 158 D71 0.03144 -0.01265 0.000001000.00000 159 D72 -0.00945 -0.02080 0.000001000.00000 160 D73 -0.02124 -0.03544 0.000001000.00000 161 D74 -0.03375 -0.03331 0.000001000.00000 162 D75 0.00204 -0.01385 0.000001000.00000 163 D76 -0.00974 -0.02850 0.000001000.00000 164 D77 -0.02226 -0.02636 0.000001000.00000 165 D78 -0.00620 -0.00681 0.000001000.00000 166 D79 -0.01799 -0.02146 0.000001000.00000 167 D80 -0.03050 -0.01933 0.000001000.00000 168 D81 0.06895 -0.06022 0.000001000.00000 169 D82 0.11886 -0.08169 0.000001000.00000 170 D83 -0.00291 0.01315 0.000001000.00000 171 D84 0.06002 -0.10561 0.000001000.00000 172 D85 -0.08340 0.04806 0.000001000.00000 173 D86 -0.06365 0.13103 0.000001000.00000 174 D87 -0.00071 0.01227 0.000001000.00000 175 D88 -0.14414 0.16595 0.000001000.00000 176 D89 0.08322 -0.02411 0.000001000.00000 177 D90 0.14616 -0.14286 0.000001000.00000 178 D91 0.00273 0.01081 0.000001000.00000 179 D92 0.00530 -0.01712 0.000001000.00000 180 D93 0.00179 0.00812 0.000001000.00000 181 D94 -0.00025 0.00401 0.000001000.00000 182 D95 -0.00004 0.01920 0.000001000.00000 183 D96 -0.00355 0.04445 0.000001000.00000 184 D97 0.14194 -0.14503 0.000001000.00000 185 D98 0.14215 -0.12984 0.000001000.00000 186 D99 0.13864 -0.10460 0.000001000.00000 187 D100 -0.10509 0.06518 0.000001000.00000 188 D101 0.05533 -0.10148 0.000001000.00000 189 D102 -0.05514 -0.03091 0.000001000.00000 190 D103 -0.04962 0.00375 0.000001000.00000 191 D104 -0.00448 -0.03798 0.000001000.00000 192 D105 0.00104 -0.00332 0.000001000.00000 193 D106 -0.14268 0.10437 0.000001000.00000 194 D107 -0.13717 0.13903 0.000001000.00000 195 D108 0.00435 0.04978 0.000001000.00000 196 D109 -0.00014 0.02206 0.000001000.00000 197 D110 -0.07201 -0.01666 0.000001000.00000 198 D111 -0.00298 -0.04197 0.000001000.00000 199 D112 0.00018 -0.06028 0.000001000.00000 200 D113 -0.03011 0.00634 0.000001000.00000 201 D114 -0.08092 0.00379 0.000001000.00000 202 D115 -0.08492 0.03030 0.000001000.00000 RFO step: Lambda0=1.079045109D-03 Lambda=-2.98913099D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.02927540 RMS(Int)= 0.00306257 Iteration 2 RMS(Cart)= 0.00224466 RMS(Int)= 0.00025292 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00025289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66084 -0.00277 0.00000 -0.02545 -0.02547 2.63536 R2 2.63531 -0.00843 0.00000 -0.00758 -0.00768 2.62763 R3 2.08200 -0.00070 0.00000 -0.00407 -0.00402 2.07798 R4 5.35558 -0.00009 0.00000 0.09441 0.09451 5.45009 R5 2.63243 -0.00826 0.00000 -0.00794 -0.00806 2.62436 R6 2.08233 -0.00119 0.00000 -0.00440 -0.00440 2.07794 R7 2.81995 -0.00293 0.00000 -0.00745 -0.00766 2.81229 R8 2.08412 -0.00092 0.00000 -0.00296 -0.00296 2.08116 R9 4.17240 0.00354 0.00000 -0.01238 -0.01232 4.16008 R10 2.88693 -0.00464 0.00000 -0.00914 -0.00888 2.87806 R11 2.12820 -0.00057 0.00000 0.00073 0.00073 2.12893 R12 2.12067 0.00027 0.00000 -0.00056 -0.00049 2.12018 R13 2.81447 -0.00247 0.00000 -0.00088 -0.00090 2.81358 R14 2.13151 -0.00050 0.00000 -0.00143 -0.00143 2.13008 R15 2.11670 0.00000 0.00000 0.00038 0.00038 2.11708 R16 2.08321 -0.00071 0.00000 -0.00132 -0.00132 2.08190 R17 4.13371 0.00391 0.00000 -0.04080 -0.04093 4.09277 R18 5.72253 0.00064 0.00000 0.25034 0.25028 5.97281 R19 4.13109 -0.00027 0.00000 0.05056 0.05087 4.18196 R20 2.65721 -0.00798 0.00000 0.00547 0.00507 2.66228 R21 2.06329 -0.00011 0.00000 0.00408 0.00408 2.06737 R22 2.81612 -0.00151 0.00000 0.00688 0.00691 2.82303 R23 2.06458 -0.00045 0.00000 0.00118 0.00104 2.06562 R24 2.81808 -0.00225 0.00000 0.00368 0.00370 2.82178 R25 2.66607 -0.00349 0.00000 -0.00233 -0.00217 2.66390 R26 2.30856 -0.00353 0.00000 -0.00261 -0.00261 2.30595 R27 2.66762 -0.00327 0.00000 -0.00521 -0.00514 2.66249 R28 2.30955 -0.00377 0.00000 -0.00438 -0.00452 2.30503 A1 2.05659 0.00029 0.00000 0.00086 0.00070 2.05729 A2 2.09917 -0.00031 0.00000 -0.00156 -0.00161 2.09755 A3 1.77613 -0.00054 0.00000 -0.00129 -0.00132 1.77481 A4 2.09543 0.00037 0.00000 0.00490 0.00497 2.10040 A5 1.28955 0.00134 0.00000 -0.02085 -0.02108 1.26847 A6 1.41957 0.00050 0.00000 0.03696 0.03716 1.45673 A7 2.06215 0.00075 0.00000 0.00011 -0.00010 2.06205 A8 2.09730 -0.00083 0.00000 -0.00160 -0.00149 2.09581 A9 2.10336 0.00022 0.00000 0.00397 0.00401 2.10738 A10 2.10836 0.00019 0.00000 -0.00229 -0.00247 2.10588 A11 2.09628 0.00025 0.00000 0.00018 0.00018 2.09645 A12 1.67450 -0.00013 0.00000 0.00449 0.00461 1.67911 A13 2.03171 -0.00035 0.00000 -0.00242 -0.00233 2.02939 A14 1.64041 -0.00034 0.00000 0.00881 0.00844 1.64885 A15 1.68298 0.00019 0.00000 0.00059 0.00077 1.68375 A16 1.97730 -0.00039 0.00000 0.00002 -0.00071 1.97660 A17 1.88781 -0.00029 0.00000 -0.00567 -0.00528 1.88253 A18 1.91785 0.00073 0.00000 0.00082 0.00045 1.91831 A19 1.89662 -0.00006 0.00000 -0.00176 -0.00176 1.89486 A20 1.92575 -0.00009 0.00000 0.00440 0.00525 1.93099 A21 1.85386 0.00011 0.00000 0.00206 0.00193 1.85579 A22 1.97363 -0.00014 0.00000 0.00070 -0.00039 1.97324 A23 1.89393 -0.00041 0.00000 0.00043 0.00049 1.89442 A24 1.93124 0.00006 0.00000 -0.00627 -0.00575 1.92548 A25 1.86046 0.00015 0.00000 0.00971 0.01021 1.87067 A26 1.93742 0.00019 0.00000 -0.00556 -0.00545 1.93197 A27 1.86180 0.00015 0.00000 0.00190 0.00175 1.86355 A28 2.06911 0.00035 0.00000 0.01096 0.01097 2.08008 A29 2.11051 0.00007 0.00000 -0.01087 -0.01134 2.09916 A30 1.67295 -0.00013 0.00000 0.02281 0.02313 1.69608 A31 2.05414 -0.00051 0.00000 -0.00664 -0.00629 2.04785 A32 1.72362 -0.00065 0.00000 -0.02323 -0.02381 1.69981 A33 1.61050 0.00103 0.00000 0.01864 0.01874 1.62924 A34 1.68003 -0.00105 0.00000 -0.04024 -0.04031 1.63972 A35 1.81830 0.00033 0.00000 -0.03273 -0.03329 1.78501 A36 1.88382 -0.00023 0.00000 -0.00785 -0.00797 1.87585 A37 1.53225 0.00031 0.00000 0.00720 0.00728 1.53952 A38 1.69025 -0.00039 0.00000 0.02636 0.02646 1.71671 A39 2.20120 0.00041 0.00000 -0.00092 -0.00119 2.20001 A40 1.87227 0.00007 0.00000 -0.00556 -0.00547 1.86680 A41 2.12815 -0.00039 0.00000 -0.00410 -0.00426 2.12390 A42 1.86271 -0.00040 0.00000 0.00222 0.00217 1.86488 A43 1.52555 0.00000 0.00000 -0.00634 -0.00637 1.51917 A44 1.77130 -0.00051 0.00000 0.00663 0.00676 1.77806 A45 2.21453 0.00012 0.00000 -0.00335 -0.00371 2.21082 A46 1.86704 0.00046 0.00000 -0.00066 -0.00066 1.86638 A47 2.09765 -0.00018 0.00000 0.00343 0.00378 2.10144 A48 1.78379 -0.00003 0.00000 0.02199 0.02145 1.80523 A49 1.90080 0.00051 0.00000 0.00312 0.00288 1.90368 A50 2.35100 0.00038 0.00000 -0.00041 -0.00057 2.35043 A51 2.03133 -0.00089 0.00000 -0.00235 -0.00251 2.02882 A52 1.22025 -0.00057 0.00000 -0.02659 -0.02653 1.19372 A53 1.65444 0.00098 0.00000 0.00089 0.00090 1.65534 A54 1.80178 0.00028 0.00000 0.03835 0.03834 1.84012 A55 1.89777 0.00037 0.00000 0.00556 0.00538 1.90316 A56 2.35629 0.00029 0.00000 -0.00638 -0.00600 2.35029 A57 2.02814 -0.00064 0.00000 0.00163 0.00127 2.02941 A58 1.88609 -0.00141 0.00000 -0.00200 -0.00199 1.88410 A59 1.24644 0.00022 0.00000 -0.02937 -0.02961 1.21683 D1 0.06048 0.00020 0.00000 -0.01798 -0.01806 0.04242 D2 2.98770 0.00098 0.00000 -0.00455 -0.00457 2.98313 D3 -2.81224 -0.00130 0.00000 -0.03603 -0.03606 -2.84830 D4 0.11498 -0.00053 0.00000 -0.02260 -0.02257 0.09241 D5 -1.29809 -0.00108 0.00000 0.00625 0.00645 -1.29164 D6 1.62913 -0.00030 0.00000 0.01967 0.01994 1.64907 D7 0.60442 -0.00100 0.00000 -0.00019 -0.00041 0.60401 D8 -2.87736 -0.00140 0.00000 -0.02319 -0.02301 -2.90037 D9 -1.19844 -0.00025 0.00000 0.01094 0.01102 -1.18742 D10 -2.80544 0.00039 0.00000 0.01679 0.01657 -2.78887 D11 -0.00404 -0.00001 0.00000 -0.00621 -0.00604 -0.01008 D12 1.67488 0.00114 0.00000 0.02792 0.02800 1.70288 D13 2.26279 -0.00102 0.00000 -0.01241 -0.01278 2.25001 D14 -1.21899 -0.00141 0.00000 -0.03541 -0.03538 -1.25438 D15 1.95023 -0.00059 0.00000 0.00792 0.00844 1.95867 D16 -0.91650 -0.00211 0.00000 -0.00988 -0.00932 -0.92582 D17 0.22901 -0.00027 0.00000 -0.01165 -0.01124 0.21778 D18 1.26055 -0.00058 0.00000 0.00645 0.00651 1.26706 D19 -0.62810 -0.00064 0.00000 -0.00001 0.00008 -0.62802 D20 -2.69377 -0.00034 0.00000 -0.01052 -0.01060 -2.70437 D21 -0.76169 -0.00112 0.00000 0.00717 0.00726 -0.75442 D22 -2.65033 -0.00118 0.00000 0.00071 0.00083 -2.64950 D23 1.56718 -0.00088 0.00000 -0.00980 -0.00985 1.55733 D24 -2.94072 -0.00078 0.00000 0.01060 0.01097 -2.92976 D25 1.45381 -0.00085 0.00000 0.00414 0.00454 1.45835 D26 -0.61186 -0.00055 0.00000 -0.00637 -0.00614 -0.61800 D27 -0.58404 0.00071 0.00000 -0.01256 -0.01217 -0.59621 D28 2.89314 0.00045 0.00000 0.00365 0.00392 2.89706 D29 1.13071 0.00026 0.00000 0.00017 0.00015 1.13086 D30 2.77270 0.00006 0.00000 -0.02532 -0.02504 2.74765 D31 -0.03331 -0.00019 0.00000 -0.00911 -0.00896 -0.04227 D32 -1.79574 -0.00039 0.00000 -0.01259 -0.01272 -1.80846 D33 0.41369 -0.00105 0.00000 0.05958 0.05950 0.47319 D34 -1.68997 -0.00053 0.00000 0.06570 0.06580 -1.62417 D35 2.57655 -0.00090 0.00000 0.06597 0.06620 2.64275 D36 -3.05161 -0.00070 0.00000 0.04443 0.04447 -3.00714 D37 1.12792 -0.00018 0.00000 0.05056 0.05077 1.17869 D38 -0.88875 -0.00055 0.00000 0.05083 0.05117 -0.83758 D39 -1.32020 -0.00072 0.00000 0.04926 0.04931 -1.27089 D40 2.85933 -0.00020 0.00000 0.05539 0.05561 2.91494 D41 0.84266 -0.00057 0.00000 0.05565 0.05601 0.89867 D42 -1.05419 0.00025 0.00000 -0.00106 -0.00112 -1.05531 D43 2.99742 0.00019 0.00000 0.00428 0.00463 3.00204 D44 0.89791 0.00041 0.00000 0.00166 0.00166 0.89957 D45 1.06734 0.00037 0.00000 -0.00128 -0.00149 1.06584 D46 -1.16424 0.00031 0.00000 0.00406 0.00425 -1.15999 D47 3.01944 0.00053 0.00000 0.00143 0.00129 3.02073 D48 3.11222 -0.00001 0.00000 -0.00223 -0.00236 3.10986 D49 0.88064 -0.00007 0.00000 0.00311 0.00339 0.88403 D50 -1.21886 0.00015 0.00000 0.00048 0.00042 -1.21844 D51 0.21423 -0.00012 0.00000 -0.07569 -0.07559 0.13864 D52 -1.84600 0.00005 0.00000 -0.08848 -0.08841 -1.93441 D53 2.40010 0.00007 0.00000 -0.08749 -0.08757 2.31253 D54 2.31288 -0.00077 0.00000 -0.08406 -0.08392 2.22896 D55 0.25265 -0.00060 0.00000 -0.09685 -0.09674 0.15591 D56 -1.78443 -0.00058 0.00000 -0.09586 -0.09590 -1.88033 D57 -1.94432 -0.00073 0.00000 -0.08015 -0.07968 -2.02400 D58 2.27864 -0.00056 0.00000 -0.09294 -0.09251 2.18613 D59 0.24156 -0.00053 0.00000 -0.09194 -0.09167 0.14989 D60 -0.47142 -0.00025 0.00000 -0.05071 -0.04984 -0.52126 D61 1.72117 -0.00029 0.00000 -0.04697 -0.04668 1.67449 D62 -2.50948 -0.00035 0.00000 -0.04558 -0.04491 -2.55438 D63 -0.72611 0.00106 0.00000 0.05114 0.05147 -0.67464 D64 2.74467 0.00134 0.00000 0.07437 0.07453 2.81920 D65 1.04734 0.00062 0.00000 0.06713 0.06731 1.11465 D66 1.35354 0.00058 0.00000 0.05842 0.05858 1.41212 D67 -1.45887 0.00085 0.00000 0.08166 0.08165 -1.37722 D68 3.12699 0.00014 0.00000 0.07442 0.07442 -3.08177 D69 -2.90865 0.00094 0.00000 0.06334 0.06365 -2.84500 D70 0.56213 0.00122 0.00000 0.08658 0.08671 0.64884 D71 -1.13520 0.00050 0.00000 0.07934 0.07949 -1.05571 D72 0.97590 -0.00060 0.00000 -0.01144 -0.01132 0.96458 D73 -3.08351 -0.00009 0.00000 -0.01127 -0.01145 -3.09497 D74 -0.95587 -0.00047 0.00000 -0.01378 -0.01366 -0.96954 D75 -1.12070 -0.00079 0.00000 -0.02335 -0.02287 -1.14357 D76 1.10308 -0.00029 0.00000 -0.02318 -0.02301 1.08007 D77 -3.05247 -0.00066 0.00000 -0.02569 -0.02521 -3.07768 D78 3.09478 -0.00039 0.00000 -0.01725 -0.01683 3.07795 D79 -0.96463 0.00011 0.00000 -0.01708 -0.01697 -0.98159 D80 1.16301 -0.00026 0.00000 -0.01960 -0.01918 1.14384 D81 -0.58122 -0.00031 0.00000 0.00983 0.00950 -0.57172 D82 -0.52522 -0.00035 0.00000 0.05673 0.05639 -0.46883 D83 0.05077 0.00025 0.00000 0.00561 0.00562 0.05639 D84 1.78878 -0.00002 0.00000 -0.00241 -0.00263 1.78615 D85 -1.83433 0.00080 0.00000 -0.00251 -0.00262 -1.83695 D86 -1.70716 -0.00016 0.00000 0.00282 0.00296 -1.70420 D87 0.03085 -0.00044 0.00000 -0.00520 -0.00530 0.02555 D88 2.69092 0.00039 0.00000 -0.00529 -0.00529 2.68563 D89 1.85552 -0.00024 0.00000 0.02985 0.02993 1.88544 D90 -2.68966 -0.00051 0.00000 0.02183 0.02167 -2.66799 D91 -0.02959 0.00031 0.00000 0.02173 0.02168 -0.00791 D92 1.98047 -0.00047 0.00000 -0.01201 -0.01216 1.96832 D93 -1.11008 -0.00097 0.00000 -0.03349 -0.03355 -1.14363 D94 -1.50158 -0.00086 0.00000 -0.00178 -0.00169 -1.50326 D95 0.03913 -0.00010 0.00000 -0.01220 -0.01223 0.02691 D96 -3.05142 -0.00059 0.00000 -0.03368 -0.03362 -3.08504 D97 2.03964 -0.00117 0.00000 0.02291 0.02292 2.06256 D98 -2.70284 -0.00040 0.00000 0.01249 0.01238 -2.69046 D99 0.48980 -0.00090 0.00000 -0.00899 -0.00902 0.48078 D100 -1.15692 -0.00016 0.00000 -0.01839 -0.01857 -1.17549 D101 2.52270 -0.00125 0.00000 -0.01697 -0.01714 2.50556 D102 -1.93806 0.00011 0.00000 -0.02915 -0.02919 -1.96725 D103 1.19113 0.00062 0.00000 0.00956 0.00959 1.20072 D104 0.01076 -0.00038 0.00000 -0.02422 -0.02425 -0.01350 D105 3.13994 0.00013 0.00000 0.01449 0.01453 -3.12872 D106 2.70946 0.00046 0.00000 -0.02644 -0.02662 2.68285 D107 -0.44454 0.00097 0.00000 0.01227 0.01216 -0.43237 D108 0.01387 0.00032 0.00000 0.01654 0.01653 0.03039 D109 -3.11789 -0.00010 0.00000 -0.01418 -0.01422 -3.13211 D110 1.19649 -0.00039 0.00000 -0.03114 -0.03107 1.16542 D111 -0.03221 -0.00010 0.00000 -0.00317 -0.00311 -0.03533 D112 3.06916 0.00031 0.00000 0.01346 0.01359 3.08275 D113 0.21972 0.00007 0.00000 -0.00471 -0.00456 0.21516 D114 1.52363 -0.00046 0.00000 -0.00484 -0.00509 1.51854 D115 -1.56408 -0.00101 0.00000 -0.02757 -0.02772 -1.59180 Item Value Threshold Converged? Maximum Force 0.008429 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.164684 0.001800 NO RMS Displacement 0.030398 0.001200 NO Predicted change in Energy=-1.198731D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904860 0.447790 -0.097945 2 6 0 -0.459829 0.392411 -1.418443 3 6 0 0.625526 -0.423342 -1.710313 4 6 0 1.724765 -0.605661 -0.723818 5 6 0 1.274843 -0.418380 0.719106 6 6 0 -0.201106 -0.278624 0.856251 7 1 0 -1.903212 0.846876 0.132680 8 1 0 -1.069133 0.826940 -2.224077 9 1 0 -0.635055 -0.451518 1.854011 10 1 0 0.862164 -0.675133 -2.756004 11 1 0 1.737538 0.528563 1.118816 12 1 0 1.653991 -1.257727 1.356944 13 1 0 2.523629 0.155183 -0.952106 14 1 0 2.199458 -1.612744 -0.862477 15 6 0 -0.735429 -2.252277 0.142184 16 6 0 -0.366411 -2.325302 -1.215482 17 1 0 -0.176829 -2.670760 0.984611 18 1 0 0.513895 -2.826109 -1.626671 19 6 0 -1.624833 -2.232380 -2.013887 20 6 0 -2.221283 -2.102940 0.182475 21 8 0 -2.721312 -2.124187 -1.134566 22 8 0 -3.043673 -1.947918 1.069877 23 8 0 -1.888550 -2.253580 -3.205119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394573 0.000000 3 C 2.387611 1.388754 0.000000 4 C 2.901104 2.500220 1.488200 0.000000 5 C 2.483733 2.869771 2.514700 1.523002 0.000000 6 C 1.390481 2.385678 2.700281 2.512479 1.488881 7 H 1.099620 2.166997 3.377069 4.000709 3.470562 8 H 2.165913 1.099597 2.167724 3.479797 3.963253 9 H 2.166029 3.384061 3.780776 3.498244 2.221895 10 H 3.383579 2.162495 1.101302 2.208775 3.508934 11 H 2.910207 3.359262 3.185383 2.163776 1.127189 12 H 3.401943 3.859270 3.340959 2.181690 1.120310 13 H 3.545384 3.028988 2.124233 1.126580 2.163653 14 H 3.803564 3.376619 2.147269 1.121952 2.186967 15 C 2.716014 3.083162 2.937507 3.084454 2.781584 16 C 3.037904 2.726882 2.201420 2.751712 3.173751 17 H 3.380431 3.903559 3.599623 3.286248 2.692779 18 H 3.881789 3.369030 2.406812 2.685468 3.446574 19 C 3.372315 2.932800 2.903256 3.940851 4.378124 20 C 2.884064 3.448540 3.808939 4.316770 3.917730 21 O 3.314988 3.395314 3.798116 4.716168 4.723890 22 O 3.417272 4.283121 4.849414 5.268491 4.594792 23 O 4.233152 3.497817 3.450333 4.682792 5.364193 6 7 8 9 10 6 C 0.000000 7 H 2.165056 0.000000 8 H 3.385877 2.500079 0.000000 9 H 1.101693 2.501405 4.295775 0.000000 10 H 3.786311 4.278822 2.503812 4.852206 0.000000 11 H 2.116326 3.785347 4.375085 2.670256 4.150831 12 H 2.156554 4.310670 4.958322 2.477253 4.228800 13 H 3.298868 4.610003 3.870027 4.268450 2.589197 14 H 3.239848 4.885895 4.299965 4.094169 2.500583 15 C 2.165802 3.311882 3.897708 2.486597 3.665949 16 C 2.916898 3.773860 3.383447 3.606248 2.570149 17 H 2.395701 4.009982 4.829679 2.427110 4.365116 18 H 3.628472 4.735878 4.025871 4.367369 2.454258 19 C 3.752580 3.763917 3.116476 4.371701 3.026700 20 C 2.804143 2.967333 3.962718 2.835021 4.492319 21 O 3.704172 3.332029 3.553292 4.010222 4.191673 22 O 3.303387 3.160675 4.738015 2.942027 5.613637 23 O 4.821063 4.555651 3.335190 5.514841 3.203065 11 12 13 14 15 11 H 0.000000 12 H 1.804028 0.000000 13 H 2.246346 2.843290 0.000000 14 H 2.953657 2.312877 1.799636 0.000000 15 C 3.847395 2.859038 4.196998 3.167318 0.000000 16 C 4.245008 3.440801 3.817657 2.686268 1.408816 17 H 3.730748 2.342476 4.362259 3.190278 1.094005 18 H 4.504311 3.558314 3.658165 2.213000 2.240299 19 C 5.361173 4.802410 4.902813 4.041645 2.332397 20 C 4.844977 4.136606 5.375926 4.568935 1.493883 21 O 5.656515 5.108978 5.721733 4.954754 2.364367 22 O 5.384732 4.756766 6.285405 5.597925 2.506241 23 O 6.291681 5.861207 5.508678 4.755045 3.540357 16 17 18 19 20 16 C 0.000000 17 H 2.235104 0.000000 18 H 1.093079 2.705555 0.000000 19 C 1.493223 3.358554 2.253133 0.000000 20 C 2.333297 2.268399 3.358151 2.279586 0.000000 21 O 2.364859 3.356196 3.346853 1.409673 1.408928 22 O 3.540201 2.957798 4.549603 3.406410 1.219771 23 O 2.506135 4.545093 2.931046 1.220258 3.407227 21 22 23 21 O 0.000000 22 O 2.234851 0.000000 23 O 2.235492 4.438844 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 -0.824694 0.657673 1.432933 2 6 0 -0.884964 -0.735582 1.426256 3 6 0 -1.347544 -1.365806 0.278444 4 6 0 -2.408559 -0.739293 -0.556103 5 6 0 -2.434692 0.780081 -0.454354 6 6 0 -1.280803 1.333503 0.306587 7 1 0 -0.221418 1.181291 2.188609 8 1 0 -0.400801 -1.312036 2.227755 9 1 0 -1.048847 2.401529 0.167864 10 1 0 -1.196793 -2.448360 0.143470 11 1 0 -3.371708 1.086678 0.092047 12 1 0 -2.491525 1.237493 -1.475451 13 1 0 -3.402752 -1.139249 -0.208542 14 1 0 -2.294748 -1.062170 -1.624548 15 6 0 0.281353 0.687862 -1.047486 16 6 0 0.302221 -0.720672 -1.028588 17 1 0 -0.175649 1.314703 -1.818892 18 1 0 -0.112190 -1.389920 -1.787002 19 6 0 1.499975 -1.127343 -0.235041 20 6 0 1.460315 1.151801 -0.255971 21 8 0 2.184141 0.028955 0.191655 22 8 0 1.887713 2.241581 0.086891 23 8 0 1.995744 -2.195947 0.083282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2623531 0.8501320 0.6466171 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 468.2081282312 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.005715 0.002610 0.009467 Ang= -1.30 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) = -0.503802197271E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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 -0.003636078 -0.004897192 0.007821643 2 6 0.001997880 -0.002460935 -0.007899226 3 6 0.001195806 0.003379564 -0.002908759 4 6 0.000321227 -0.000003707 -0.000000353 5 6 -0.000229610 -0.000338925 -0.000149845 6 6 -0.000836304 0.003989691 0.003701538 7 1 0.000105485 0.003439271 0.000607772 8 1 -0.000349766 0.000488253 -0.000971514 9 1 0.001127917 0.002633306 0.001566179 10 1 0.000607419 0.000736421 -0.000752010 11 1 -0.000106116 -0.000644485 0.000851463 12 1 -0.000242495 -0.000843038 -0.000082194 13 1 -0.000286128 -0.000197110 -0.000646244 14 1 0.000120220 -0.000365442 0.000818780 15 6 -0.000312204 -0.003346369 -0.010046257 16 6 -0.005881710 -0.003031431 0.006153976 17 1 -0.001311158 0.000715329 -0.000630590 18 1 -0.000323933 0.001033504 0.000267668 19 6 0.002782077 -0.001539058 0.001799370 20 6 0.004492278 0.001277284 -0.001362394 21 8 0.001786644 0.001222798 0.000390398 22 8 -0.001005532 -0.001584293 0.001210289 23 8 -0.000015919 0.000336564 0.000260309 ------------------------------------------------------------------- Cartesian Forces: Max 0.010046257 RMS 0.002682360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008462345 RMS 0.001036205 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 --- -0.04148 0.00030 0.01007 0.01213 0.01561 Eigenvalues --- 0.01901 0.02245 0.02426 0.02772 0.02950 Eigenvalues --- 0.03065 0.03143 0.03202 0.03678 0.03778 Eigenvalues --- 0.04241 0.04591 0.04659 0.05288 0.05473 Eigenvalues --- 0.05752 0.06329 0.06339 0.06551 0.07248 Eigenvalues --- 0.07483 0.07646 0.08490 0.08608 0.08707 Eigenvalues --- 0.10119 0.10267 0.10738 0.11113 0.12685 Eigenvalues --- 0.13565 0.14564 0.15508 0.17596 0.22494 Eigenvalues --- 0.23799 0.24944 0.26937 0.30026 0.30546 Eigenvalues --- 0.30953 0.31295 0.31430 0.31434 0.31941 Eigenvalues --- 0.32126 0.32627 0.32685 0.32698 0.33563 Eigenvalues --- 0.34022 0.34393 0.35964 0.40397 0.41723 Eigenvalues --- 0.46913 0.86225 0.975541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 R4 D88 D97 1 0.44878 0.41895 0.24818 0.16645 -0.14448 D107 D90 D70 D86 D98 1 0.14179 -0.14167 -0.13891 0.13072 -0.12827 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02748 0.05886 0.00335 -0.04148 2 R2 0.04523 -0.10505 0.00159 0.00030 3 R3 -0.00556 -0.00280 0.00016 0.01007 4 R4 0.22554 0.24818 -0.00092 0.01213 5 R5 0.04109 -0.11470 -0.00058 0.01561 6 R6 -0.00184 0.00033 0.00063 0.01901 7 R7 0.01621 -0.03626 -0.00095 0.02245 8 R8 0.00531 -0.00561 -0.00075 0.02426 9 R9 -0.19224 0.44878 -0.00050 0.02772 10 R10 0.00393 -0.01667 0.00071 0.02950 11 R11 -0.00166 -0.00559 -0.00011 0.03065 12 R12 -0.00276 -0.00290 0.00005 0.03143 13 R13 0.01605 -0.03229 -0.00058 0.03202 14 R14 -0.00220 0.00020 0.00098 0.03678 15 R15 -0.00089 -0.00254 -0.00009 0.03778 16 R16 0.00526 -0.00613 0.00056 0.04241 17 R17 -0.21836 0.41895 0.00003 0.04591 18 R18 0.48049 0.02947 -0.00008 0.04659 19 R19 0.17152 0.06555 -0.00171 0.05288 20 R20 0.05483 -0.12665 -0.00118 0.05473 21 R21 0.01068 -0.01473 -0.00085 0.05752 22 R22 -0.00032 -0.04436 -0.00096 0.06329 23 R23 0.00723 -0.01176 -0.00213 0.06339 24 R24 0.00160 -0.03885 0.00193 0.06551 25 R25 0.00173 -0.01149 0.00083 0.07248 26 R26 0.00138 -0.00725 0.00016 0.07483 27 R27 -0.00112 -0.01226 -0.00194 0.07646 28 R28 0.00171 -0.00561 0.00056 0.08490 29 A1 -0.01162 0.01935 -0.00060 0.08608 30 A2 0.02509 -0.02486 -0.00025 0.08707 31 A3 0.00106 -0.00025 -0.00078 0.10119 32 A4 -0.01002 -0.00963 0.00056 0.10267 33 A5 -0.08086 0.02202 0.00000 0.10738 34 A6 0.08538 -0.07612 0.00152 0.11113 35 A7 -0.01638 0.01312 -0.00022 0.12685 36 A8 0.02206 -0.01813 0.00127 0.13565 37 A9 -0.00317 -0.00071 0.00008 0.14564 38 A10 -0.03677 0.01244 -0.00042 0.15508 39 A11 -0.00981 0.01197 0.00142 0.17596 40 A12 0.05251 -0.03654 0.00161 0.22494 41 A13 0.00145 0.02556 -0.00123 0.23799 42 A14 0.05338 -0.03709 -0.00019 0.24944 43 A15 0.02610 -0.07343 -0.00172 0.26937 44 A16 -0.01473 0.01441 0.00264 0.30026 45 A17 0.00373 -0.00665 -0.00078 0.30546 46 A18 0.00044 0.01060 -0.00561 0.30953 47 A19 0.00212 -0.01657 -0.00055 0.31295 48 A20 0.00910 -0.00064 -0.00037 0.31430 49 A21 0.00013 -0.00286 -0.00010 0.31434 50 A22 -0.00863 0.01267 -0.00017 0.31941 51 A23 0.00055 -0.00576 -0.00096 0.32126 52 A24 0.00436 0.01182 0.00048 0.32627 53 A25 0.00418 -0.02352 0.00001 0.32685 54 A26 -0.00273 0.01420 0.00012 0.32698 55 A27 0.00299 -0.01251 -0.00125 0.33563 56 A28 -0.03891 0.00032 -0.00079 0.34022 57 A29 -0.00717 0.03147 -0.00534 0.34393 58 A30 0.07436 -0.01421 0.00366 0.35964 59 A31 0.00195 0.01689 0.00869 0.40397 60 A32 0.04427 -0.01805 0.00067 0.41723 61 A33 0.00570 -0.10481 0.00040 0.46913 62 A34 -0.07478 0.07128 0.00174 0.86225 63 A35 -0.06613 0.03210 -0.00016 0.97554 64 A36 -0.01984 -0.02950 0.000001000.00000 65 A37 0.07563 -0.07855 0.000001000.00000 66 A38 0.08549 -0.03333 0.000001000.00000 67 A39 -0.03549 0.02125 0.000001000.00000 68 A40 -0.00380 0.03006 0.000001000.00000 69 A41 -0.02617 0.01486 0.000001000.00000 70 A42 0.02336 0.00327 0.000001000.00000 71 A43 0.05147 -0.10143 0.000001000.00000 72 A44 0.06656 -0.03549 0.000001000.00000 73 A45 -0.03835 0.03073 0.000001000.00000 74 A46 -0.01272 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0.000001000.00000 122 D35 0.15842 -0.07050 0.000001000.00000 123 D36 0.01194 0.07288 0.000001000.00000 124 D37 0.01590 0.08924 0.000001000.00000 125 D38 0.01344 0.09072 0.000001000.00000 126 D39 0.06901 -0.02478 0.000001000.00000 127 D40 0.07297 -0.00842 0.000001000.00000 128 D41 0.07051 -0.00695 0.000001000.00000 129 D42 0.01635 -0.01714 0.000001000.00000 130 D43 0.03541 -0.01549 0.000001000.00000 131 D44 0.03790 -0.02305 0.000001000.00000 132 D45 -0.00339 -0.01677 0.000001000.00000 133 D46 0.01566 -0.01513 0.000001000.00000 134 D47 0.01815 -0.02268 0.000001000.00000 135 D48 0.01083 -0.00771 0.000001000.00000 136 D49 0.02989 -0.00607 0.000001000.00000 137 D50 0.03238 -0.01362 0.000001000.00000 138 D51 -0.05037 0.02402 0.000001000.00000 139 D52 -0.05064 0.04945 0.000001000.00000 140 D53 -0.05702 0.06125 0.000001000.00000 141 D54 -0.05354 0.01338 0.000001000.00000 142 D55 -0.05381 0.03881 0.000001000.00000 143 D56 -0.06018 0.05061 0.000001000.00000 144 D57 -0.04703 -0.00015 0.000001000.00000 145 D58 -0.04730 0.02529 0.000001000.00000 146 D59 -0.05367 0.03708 0.000001000.00000 147 D60 -0.03624 -0.03662 0.000001000.00000 148 D61 -0.04834 -0.01084 0.000001000.00000 149 D62 -0.04093 -0.03260 0.000001000.00000 150 D63 -0.07995 0.05078 0.000001000.00000 151 D64 0.05471 -0.10285 0.000001000.00000 152 D65 0.02394 0.02333 0.000001000.00000 153 D66 -0.08164 0.03556 0.000001000.00000 154 D67 0.05302 -0.11806 0.000001000.00000 155 D68 0.02226 0.00812 0.000001000.00000 156 D69 -0.07713 0.01471 0.000001000.00000 157 D70 0.05753 -0.13891 0.000001000.00000 158 D71 0.02676 -0.01274 0.000001000.00000 159 D72 -0.00811 -0.02096 0.000001000.00000 160 D73 -0.02182 -0.03347 0.000001000.00000 161 D74 -0.03207 -0.03230 0.000001000.00000 162 D75 0.00536 -0.01404 0.000001000.00000 163 D76 -0.00835 -0.02655 0.000001000.00000 164 D77 -0.01860 -0.02537 0.000001000.00000 165 D78 -0.00365 -0.01007 0.000001000.00000 166 D79 -0.01736 -0.02259 0.000001000.00000 167 D80 -0.02761 -0.02141 0.000001000.00000 168 D81 0.07014 -0.06098 0.000001000.00000 169 D82 0.11857 -0.08189 0.000001000.00000 170 D83 -0.00428 0.01319 0.000001000.00000 171 D84 0.06595 -0.10474 0.000001000.00000 172 D85 -0.08379 0.04892 0.000001000.00000 173 D86 -0.07185 0.13072 0.000001000.00000 174 D87 -0.00162 0.01280 0.000001000.00000 175 D88 -0.15136 0.16645 0.000001000.00000 176 D89 0.08215 -0.02374 0.000001000.00000 177 D90 0.15238 -0.14167 0.000001000.00000 178 D91 0.00264 0.01198 0.000001000.00000 179 D92 0.00965 -0.01668 0.000001000.00000 180 D93 0.00512 0.00859 0.000001000.00000 181 D94 -0.00246 0.00351 0.000001000.00000 182 D95 -0.00070 0.01972 0.000001000.00000 183 D96 -0.00523 0.04500 0.000001000.00000 184 D97 0.14661 -0.14448 0.000001000.00000 185 D98 0.14838 -0.12827 0.000001000.00000 186 D99 0.14385 -0.10299 0.000001000.00000 187 D100 -0.10885 0.06761 0.000001000.00000 188 D101 0.05896 -0.09889 0.000001000.00000 189 D102 -0.05254 -0.03154 0.000001000.00000 190 D103 -0.04812 0.00782 0.000001000.00000 191 D104 -0.00375 -0.04020 0.000001000.00000 192 D105 0.00066 -0.00084 0.000001000.00000 193 D106 -0.14929 0.10243 0.000001000.00000 194 D107 -0.14487 0.14179 0.000001000.00000 195 D108 0.00350 0.05204 0.000001000.00000 196 D109 0.00019 0.02130 0.000001000.00000 197 D110 -0.06924 -0.01963 0.000001000.00000 198 D111 -0.00187 -0.04405 0.000001000.00000 199 D112 0.00193 -0.06323 0.000001000.00000 200 D113 -0.02921 0.00726 0.000001000.00000 201 D114 -0.08086 0.00489 0.000001000.00000 202 D115 -0.08579 0.03146 0.000001000.00000 RFO step: Lambda0=2.693072324D-04 Lambda=-2.09638372D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.03115160 RMS(Int)= 0.00313750 Iteration 2 RMS(Cart)= 0.00231801 RMS(Int)= 0.00028256 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00028254 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63536 0.00846 0.00000 0.02216 0.02229 2.65765 R2 2.62763 -0.00056 0.00000 0.01064 0.01057 2.63820 R3 2.07798 0.00100 0.00000 0.00333 0.00340 2.08138 R4 5.45009 -0.00095 0.00000 0.09519 0.09516 5.54525 R5 2.62436 -0.00052 0.00000 0.01005 0.00996 2.63433 R6 2.07794 0.00110 0.00000 0.00443 0.00443 2.08236 R7 2.81229 0.00146 0.00000 0.00752 0.00724 2.81953 R8 2.08116 0.00068 0.00000 0.00300 0.00300 2.08416 R9 4.16008 0.00256 0.00000 0.01309 0.01312 4.17321 R10 2.87806 0.00141 0.00000 0.00967 0.00984 2.88789 R11 2.12893 -0.00021 0.00000 0.00090 0.00090 2.12983 R12 2.12018 0.00020 0.00000 0.00006 0.00013 2.12032 R13 2.81358 -0.00013 0.00000 0.00292 0.00288 2.81646 R14 2.13008 -0.00028 0.00000 -0.00160 -0.00160 2.12848 R15 2.11708 0.00050 0.00000 0.00318 0.00318 2.12026 R16 2.08190 0.00056 0.00000 0.00332 0.00332 2.08521 R17 4.09277 0.00345 0.00000 -0.00029 -0.00044 4.09233 R18 5.97281 0.00064 0.00000 0.25125 0.25139 6.22420 R19 4.18196 -0.00020 0.00000 0.05010 0.05042 4.23238 R20 2.66228 -0.00507 0.00000 -0.00754 -0.00786 2.65442 R21 2.06737 -0.00143 0.00000 -0.00376 -0.00376 2.06361 R22 2.82303 -0.00269 0.00000 -0.00908 -0.00916 2.81387 R23 2.06562 -0.00069 0.00000 -0.00240 -0.00250 2.06312 R24 2.82178 -0.00378 0.00000 -0.01279 -0.01265 2.80913 R25 2.66390 -0.00118 0.00000 -0.00010 0.00000 2.66390 R26 2.30595 -0.00026 0.00000 0.00023 0.00023 2.30619 R27 2.66249 -0.00146 0.00000 -0.00389 -0.00397 2.65852 R28 2.30503 0.00146 0.00000 0.00239 0.00211 2.30715 A1 2.05729 -0.00004 0.00000 0.00538 0.00507 2.06236 A2 2.09755 0.00011 0.00000 -0.00011 0.00017 2.09772 A3 1.77481 -0.00104 0.00000 -0.01328 -0.01315 1.76166 A4 2.10040 0.00007 0.00000 -0.00199 -0.00205 2.09834 A5 1.26847 0.00031 0.00000 -0.01804 -0.01811 1.25035 A6 1.45673 0.00114 0.00000 0.04129 0.04136 1.49809 A7 2.06205 -0.00120 0.00000 -0.00389 -0.00420 2.05784 A8 2.09581 0.00089 0.00000 0.00540 0.00558 2.10140 A9 2.10738 0.00034 0.00000 0.00019 0.00030 2.10768 A10 2.10588 0.00022 0.00000 -0.00844 -0.00859 2.09729 A11 2.09645 -0.00025 0.00000 0.00303 0.00309 2.09954 A12 1.67911 -0.00026 0.00000 0.00159 0.00171 1.68082 A13 2.02939 0.00018 0.00000 0.00328 0.00342 2.03281 A14 1.64885 -0.00114 0.00000 0.00076 0.00033 1.64918 A15 1.68375 0.00098 0.00000 0.00386 0.00395 1.68770 A16 1.97660 0.00080 0.00000 0.00787 0.00692 1.98352 A17 1.88253 -0.00063 0.00000 -0.00559 -0.00498 1.87755 A18 1.91831 0.00033 0.00000 -0.00022 -0.00070 1.91761 A19 1.89486 0.00042 0.00000 0.00506 0.00502 1.89987 A20 1.93099 -0.00111 0.00000 -0.00702 -0.00596 1.92503 A21 1.85579 0.00018 0.00000 -0.00049 -0.00065 1.85514 A22 1.97324 0.00042 0.00000 0.00616 0.00474 1.97798 A23 1.89442 0.00037 0.00000 0.00804 0.00838 1.90279 A24 1.92548 -0.00024 0.00000 -0.00260 -0.00213 1.92335 A25 1.87067 -0.00037 0.00000 0.00178 0.00207 1.87275 A26 1.93197 -0.00020 0.00000 -0.00884 -0.00836 1.92361 A27 1.86355 0.00001 0.00000 -0.00462 -0.00483 1.85872 A28 2.08008 0.00048 0.00000 0.00761 0.00742 2.08751 A29 2.09916 -0.00003 0.00000 -0.00245 -0.00287 2.09630 A30 1.69608 -0.00085 0.00000 0.01301 0.01319 1.70927 A31 2.04785 -0.00042 0.00000 -0.00874 -0.00813 2.03972 A32 1.69981 -0.00090 0.00000 -0.03208 -0.03238 1.66743 A33 1.62924 0.00167 0.00000 0.02841 0.02836 1.65760 A34 1.63972 -0.00107 0.00000 -0.04228 -0.04228 1.59744 A35 1.78501 -0.00013 0.00000 -0.03239 -0.03290 1.75210 A36 1.87585 0.00102 0.00000 -0.00065 -0.00085 1.87500 A37 1.53952 -0.00026 0.00000 -0.00007 0.00005 1.53957 A38 1.71671 -0.00062 0.00000 0.02106 0.02111 1.73782 A39 2.20001 -0.00041 0.00000 -0.00259 -0.00282 2.19719 A40 1.86680 0.00088 0.00000 0.00435 0.00432 1.87112 A41 2.12390 -0.00059 0.00000 -0.01089 -0.01082 2.11308 A42 1.86488 0.00111 0.00000 0.01052 0.01051 1.87539 A43 1.51917 -0.00040 0.00000 -0.01253 -0.01248 1.50670 A44 1.77806 -0.00087 0.00000 0.00929 0.00919 1.78725 A45 2.21082 -0.00041 0.00000 -0.00090 -0.00132 2.20949 A46 1.86638 0.00064 0.00000 0.00012 0.00023 1.86661 A47 2.10144 -0.00020 0.00000 -0.00201 -0.00172 2.09972 A48 1.80523 0.00043 0.00000 0.02665 0.02609 1.83133 A49 1.90368 -0.00025 0.00000 -0.00044 -0.00088 1.90279 A50 2.35043 0.00025 0.00000 0.00137 0.00072 2.35115 A51 2.02882 0.00000 0.00000 0.00041 -0.00023 2.02859 A52 1.19372 0.00076 0.00000 -0.01688 -0.01693 1.17679 A53 1.65534 0.00008 0.00000 -0.00989 -0.00993 1.64540 A54 1.84012 -0.00054 0.00000 0.03594 0.03595 1.87607 A55 1.90316 -0.00080 0.00000 -0.00353 -0.00378 1.89938 A56 2.35029 0.00041 0.00000 -0.00028 -0.00005 2.35024 A57 2.02941 0.00040 0.00000 0.00426 0.00412 2.03353 A58 1.88410 -0.00046 0.00000 0.00086 0.00076 1.88486 A59 1.21683 0.00044 0.00000 -0.02593 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0.00000 0.04804 0.04821 1.22690 D38 -0.83758 -0.00037 0.00000 0.05185 0.05210 -0.78548 D39 -1.27089 0.00081 0.00000 0.06074 0.06059 -1.21030 D40 2.91494 0.00021 0.00000 0.05332 0.05340 2.96834 D41 0.89867 0.00018 0.00000 0.05712 0.05729 0.95596 D42 -1.05531 -0.00064 0.00000 0.00793 0.00782 -1.04749 D43 3.00204 -0.00025 0.00000 0.01141 0.01180 3.01384 D44 0.89957 0.00009 0.00000 0.01556 0.01571 0.91528 D45 1.06584 -0.00066 0.00000 -0.00028 -0.00060 1.06524 D46 -1.15999 -0.00027 0.00000 0.00320 0.00338 -1.15661 D47 3.02073 0.00007 0.00000 0.00735 0.00728 3.02801 D48 3.10986 -0.00052 0.00000 0.00375 0.00352 3.11338 D49 0.88403 -0.00013 0.00000 0.00723 0.00750 0.89153 D50 -1.21844 0.00021 0.00000 0.01138 0.01140 -1.20704 D51 0.13864 -0.00008 0.00000 -0.08693 -0.08723 0.05141 D52 -1.93441 -0.00012 0.00000 -0.09833 -0.09850 -2.03291 D53 2.31253 -0.00021 0.00000 -0.09599 -0.09636 2.21618 D54 2.22896 -0.00007 0.00000 -0.08551 -0.08562 2.14335 D55 0.15591 -0.00012 0.00000 -0.09692 -0.09689 0.05902 D56 -1.88033 -0.00021 0.00000 -0.09458 -0.09474 -1.97507 D57 -2.02400 -0.00024 0.00000 -0.08707 -0.08682 -2.11082 D58 2.18613 -0.00029 0.00000 -0.09848 -0.09810 2.08803 D59 0.14989 -0.00038 0.00000 -0.09614 -0.09595 0.05394 D60 -0.52126 -0.00054 0.00000 -0.05258 -0.05165 -0.57291 D61 1.67449 -0.00008 0.00000 -0.04765 -0.04753 1.62696 D62 -2.55438 -0.00007 0.00000 -0.04561 -0.04508 -2.59946 D63 -0.67464 0.00054 0.00000 0.06724 0.06737 -0.60728 D64 2.81920 0.00046 0.00000 0.07862 0.07866 2.89786 D65 1.11465 -0.00087 0.00000 0.06519 0.06513 1.17978 D66 1.41212 0.00101 0.00000 0.08207 0.08207 1.49418 D67 -1.37722 0.00093 0.00000 0.09346 0.09336 -1.28387 D68 -3.08177 -0.00041 0.00000 0.08002 0.07983 -3.00195 D69 -2.84500 0.00070 0.00000 0.07290 0.07310 -2.77190 D70 0.64884 0.00062 0.00000 0.08428 0.08439 0.73324 D71 -1.05571 -0.00072 0.00000 0.07085 0.07086 -0.98484 D72 0.96458 0.00052 0.00000 -0.00200 -0.00191 0.96267 D73 -3.09497 0.00019 0.00000 -0.00492 -0.00507 -3.10004 D74 -0.96954 -0.00048 0.00000 -0.01481 -0.01477 -0.98431 D75 -1.14357 0.00042 0.00000 -0.00562 -0.00515 -1.14872 D76 1.08007 0.00009 0.00000 -0.00854 -0.00832 1.07176 D77 -3.07768 -0.00058 0.00000 -0.01843 -0.01802 -3.09570 D78 3.07795 0.00067 0.00000 0.00256 0.00299 3.08094 D79 -0.98159 0.00035 0.00000 -0.00036 -0.00017 -0.98176 D80 1.14384 -0.00033 0.00000 -0.01025 -0.00987 1.13397 D81 -0.57172 0.00023 0.00000 0.01832 0.01797 -0.55375 D82 -0.46883 -0.00062 0.00000 0.05098 0.05059 -0.41824 D83 0.05639 -0.00022 0.00000 -0.00762 -0.00767 0.04873 D84 1.78615 -0.00003 0.00000 -0.01607 -0.01626 1.76989 D85 -1.83695 0.00003 0.00000 -0.02258 -0.02265 -1.85960 D86 -1.70420 -0.00051 0.00000 -0.00581 -0.00576 -1.70996 D87 0.02555 -0.00032 0.00000 -0.01426 -0.01435 0.01120 D88 2.68563 -0.00026 0.00000 -0.02078 -0.02074 2.66490 D89 1.88544 -0.00015 0.00000 0.01751 0.01750 1.90294 D90 -2.66799 0.00004 0.00000 0.00906 0.00891 -2.65909 D91 -0.00791 0.00010 0.00000 0.00255 0.00252 -0.00539 D92 1.96832 0.00075 0.00000 -0.01503 -0.01502 1.95330 D93 -1.14363 0.00025 0.00000 -0.03505 -0.03497 -1.17860 D94 -1.50326 -0.00106 0.00000 -0.00776 -0.00777 -1.51103 D95 0.02691 -0.00037 0.00000 -0.02363 -0.02363 0.00327 D96 -3.08504 -0.00086 0.00000 -0.04365 -0.04358 -3.12862 D97 2.06256 -0.00075 0.00000 0.01197 0.01190 2.07445 D98 -2.69046 -0.00005 0.00000 -0.00390 -0.00397 -2.69442 D99 0.48078 -0.00055 0.00000 -0.02391 -0.02392 0.45686 D100 -1.17549 -0.00033 0.00000 -0.02052 -0.02060 -1.19609 D101 2.50556 -0.00059 0.00000 -0.01378 -0.01393 2.49163 D102 -1.96725 -0.00090 0.00000 0.00379 0.00379 -1.96346 D103 1.20072 -0.00098 0.00000 -0.06436 -0.06439 1.13633 D104 -0.01350 0.00018 0.00000 0.01926 0.01932 0.00583 D105 -3.12872 0.00011 0.00000 -0.04889 -0.04886 3.10561 D106 2.68285 0.00015 0.00000 0.01356 0.01350 2.69635 D107 -0.43237 0.00007 0.00000 -0.05460 -0.05468 -0.48705 D108 0.03039 -0.00042 0.00000 -0.03407 -0.03416 -0.00376 D109 -3.13211 -0.00035 0.00000 0.01999 0.01987 -3.11224 D110 1.16542 0.00137 0.00000 0.01468 0.01465 1.18007 D111 -0.03533 0.00051 0.00000 0.03574 0.03573 0.00040 D112 3.08275 0.00091 0.00000 0.05156 0.05153 3.13429 D113 0.21516 0.00005 0.00000 -0.00689 -0.00678 0.20839 D114 1.51854 0.00061 0.00000 0.00348 0.00335 1.52189 D115 -1.59180 0.00010 0.00000 -0.01752 -0.01765 -1.60945 Item Value Threshold Converged? Maximum Force 0.008462 0.000450 NO RMS Force 0.001036 0.000300 NO Maximum Displacement 0.169301 0.001800 NO RMS Displacement 0.032087 0.001200 NO Predicted change in Energy=-1.184485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896921 0.478361 -0.108117 2 6 0 -0.461405 0.402814 -1.443215 3 6 0 0.625030 -0.422463 -1.729375 4 6 0 1.726218 -0.583829 -0.735642 5 6 0 1.265959 -0.453975 0.715811 6 6 0 -0.205458 -0.260827 0.853392 7 1 0 -1.878466 0.917511 0.130293 8 1 0 -1.071268 0.833067 -2.253906 9 1 0 -0.634169 -0.396583 1.861050 10 1 0 0.861875 -0.688508 -2.773160 11 1 0 1.766279 0.441599 1.180866 12 1 0 1.596817 -1.347317 1.308555 13 1 0 2.494651 0.213161 -0.946764 14 1 0 2.241624 -1.567816 -0.893952 15 6 0 -0.742189 -2.238469 0.153010 16 6 0 -0.367173 -2.322491 -1.198052 17 1 0 -0.187351 -2.651061 0.998241 18 1 0 0.520649 -2.816553 -1.597564 19 6 0 -1.617897 -2.264505 -1.999361 20 6 0 -2.226043 -2.120549 0.191775 21 8 0 -2.717569 -2.139665 -1.126255 22 8 0 -3.055035 -2.008291 1.081013 23 8 0 -1.873864 -2.264427 -3.192598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406367 0.000000 3 C 2.399228 1.394027 0.000000 4 C 2.898774 2.501963 1.492031 0.000000 5 C 2.495227 2.894697 2.527986 1.528207 0.000000 6 C 1.396073 2.404233 2.717815 2.522049 1.490404 7 H 1.101419 2.179198 3.394317 3.999701 3.480117 8 H 2.181885 1.101939 2.174607 3.484055 3.992283 9 H 2.170757 3.403976 3.804918 3.514157 2.219314 10 H 3.399618 2.170440 1.102889 2.215744 3.520115 11 H 2.958963 3.442365 3.243231 2.173962 1.126343 12 H 3.399822 3.856356 3.320955 2.185956 1.121995 13 H 3.503772 3.003448 2.124142 1.127056 2.172305 14 H 3.828164 3.389902 2.150149 1.122023 2.187212 15 C 2.733732 3.098895 2.951362 3.101704 2.744781 16 C 3.051780 2.737932 2.208365 2.760263 3.133902 17 H 3.394230 3.919434 3.614761 3.307800 2.649351 18 H 3.883866 3.369359 2.399987 2.679806 3.389537 19 C 3.408800 2.959959 2.914915 3.950285 4.355089 20 C 2.934421 3.486330 3.834440 4.340734 3.904633 21 O 3.347450 3.413933 3.805983 4.724452 4.701410 22 O 3.500703 4.348801 4.894488 5.309398 4.606546 23 O 4.241618 3.488489 3.431957 4.671362 5.330280 6 7 8 9 10 6 C 0.000000 7 H 2.170324 0.000000 8 H 3.406102 2.518552 0.000000 9 H 1.103448 2.504124 4.316938 0.000000 10 H 3.804470 4.303349 2.514330 4.878450 0.000000 11 H 2.118581 3.822873 4.472423 2.631986 4.210630 12 H 2.153098 4.312232 4.956196 2.487257 4.199353 13 H 3.279606 4.558543 3.848205 4.247955 2.610496 14 H 3.278664 4.919458 4.311492 4.151145 2.491648 15 C 2.165568 3.354378 3.916103 2.514282 3.679384 16 C 2.912908 3.813938 3.401194 3.624709 2.580974 17 H 2.394687 4.043255 4.847361 2.454945 4.379036 18 H 3.614713 4.762823 4.035432 4.376285 2.455003 19 C 3.761370 3.837779 3.155716 4.399957 3.038387 20 C 2.824724 3.058496 4.004835 2.879687 4.514069 21 O 3.709412 3.410181 3.580368 4.037683 4.198878 22 O 3.350453 3.293706 4.809400 3.011088 5.651430 23 O 4.813318 4.600691 3.334632 5.528566 3.184920 11 12 13 14 15 11 H 0.000000 12 H 1.801456 0.000000 13 H 2.260424 2.885769 0.000000 14 H 2.927212 2.305522 1.799636 0.000000 15 C 3.812042 2.756880 4.206795 3.232498 0.000000 16 C 4.225051 3.330360 3.831803 2.732733 1.404658 17 H 3.662590 2.231434 4.379491 3.264005 1.092013 18 H 4.459464 3.429624 3.674152 2.239680 2.234602 19 C 5.374894 4.702970 4.915266 4.074703 2.323842 20 C 4.845775 4.057011 5.387711 4.630806 1.489037 21 O 5.664859 5.016976 5.721473 4.997456 2.355506 22 O 5.408974 4.704082 6.312349 5.670017 2.502685 23 O 6.300825 5.757352 5.501467 4.765111 3.531919 16 17 18 19 20 16 C 0.000000 17 H 2.228002 0.000000 18 H 1.091758 2.695710 0.000000 19 C 1.486529 3.343876 2.244900 0.000000 20 C 2.329763 2.255681 3.351190 2.278518 0.000000 21 O 2.358589 3.343204 3.341612 1.409673 1.406829 22 O 3.538002 2.940003 4.540218 3.408771 1.220890 23 O 2.500341 4.533976 2.929620 1.220382 3.405688 21 22 23 21 O 0.000000 22 O 2.236778 0.000000 23 O 2.235436 4.441229 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 -0.850352 0.647441 1.460536 2 6 0 -0.916689 -0.756976 1.427653 3 6 0 -1.375723 -1.361251 0.258273 4 6 0 -2.428217 -0.697735 -0.565232 5 6 0 -2.390741 0.828356 -0.494107 6 6 0 -1.265197 1.353374 0.329792 7 1 0 -0.281127 1.156619 2.254163 8 1 0 -0.449357 -1.356147 2.225691 9 1 0 -1.035647 2.428356 0.233267 10 1 0 -1.238042 -2.444086 0.100551 11 1 0 -3.347468 1.197767 -0.028427 12 1 0 -2.350636 1.263490 -1.527510 13 1 0 -3.429233 -1.055347 -0.190617 14 1 0 -2.350521 -1.039706 -1.631043 15 6 0 0.300688 0.705224 -1.018388 16 6 0 0.292998 -0.699381 -1.027874 17 1 0 -0.135533 1.352961 -1.781696 18 1 0 -0.137695 -1.342701 -1.797665 19 6 0 1.484752 -1.144463 -0.258852 20 6 0 1.493404 1.133932 -0.236806 21 8 0 2.182110 -0.010520 0.204875 22 8 0 1.964185 2.212549 0.088040 23 8 0 1.939419 -2.228570 0.068750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2541240 0.8458306 0.6441584 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 467.5239192891 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.005299 0.003134 0.009502 Ang= -1.30 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) = -0.508746889222E-01 A.U. after 14 cycles NFock= 13 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 0.002943380 -0.008613614 0.000714413 2 6 0.003630618 -0.006386426 0.003190562 3 6 -0.003176736 0.007468066 0.002178500 4 6 -0.002704187 0.000115034 0.001058129 5 6 -0.000637874 -0.000278360 -0.003093060 6 6 -0.002594814 0.008328960 -0.003439998 7 1 0.001632955 0.002041860 -0.000361720 8 1 0.000541807 -0.000415900 0.001347426 9 1 0.001086884 0.001779258 -0.000308185 10 1 0.000112385 0.001042735 0.000861570 11 1 0.000122168 -0.000282314 -0.000246060 12 1 0.000139640 -0.000094921 -0.000624913 13 1 -0.000829403 -0.000329774 -0.000014594 14 1 -0.000197092 -0.000260564 0.000754938 15 6 0.001739180 -0.003656675 -0.004703585 16 6 -0.001089683 -0.005784699 0.004002074 17 1 -0.000034139 0.000370417 0.001059229 18 1 0.001057605 0.000677873 0.000018487 19 6 0.000086233 0.006536334 -0.001910363 20 6 0.000251269 0.001770021 0.001269616 21 8 -0.001766969 -0.001032876 -0.000893963 22 8 0.000336475 -0.000822530 -0.000844743 23 8 -0.000649700 -0.002171906 -0.000013762 ------------------------------------------------------------------- Cartesian Forces: Max 0.008613614 RMS 0.002683783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007519558 RMS 0.001100743 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 --- -0.04056 -0.00029 0.01028 0.01270 0.01556 Eigenvalues --- 0.01921 0.02271 0.02472 0.02800 0.02966 Eigenvalues --- 0.03050 0.03125 0.03207 0.03654 0.03767 Eigenvalues --- 0.04260 0.04586 0.04648 0.05258 0.05446 Eigenvalues --- 0.05739 0.06300 0.06330 0.06548 0.07241 Eigenvalues --- 0.07431 0.07619 0.08502 0.08660 0.08686 Eigenvalues --- 0.10111 0.10287 0.10749 0.11026 0.12620 Eigenvalues --- 0.13639 0.14659 0.15555 0.17684 0.22422 Eigenvalues --- 0.23846 0.24929 0.26999 0.30151 0.30547 Eigenvalues --- 0.31150 0.31297 0.31430 0.31436 0.32017 Eigenvalues --- 0.32216 0.32684 0.32698 0.32712 0.33569 Eigenvalues --- 0.34025 0.34434 0.36308 0.40403 0.41744 Eigenvalues --- 0.46990 0.86161 0.975541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 R4 D88 D97 1 0.45326 0.41842 0.27580 0.16301 -0.14115 D90 D86 D98 D107 R20 1 -0.13864 0.13137 -0.12875 0.12800 -0.12776 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03033 0.06143 0.00390 -0.04056 2 R2 0.04808 -0.10324 0.00106 -0.00029 3 R3 -0.00564 -0.00282 0.00085 0.01028 4 R4 0.19846 0.27580 0.00073 0.01270 5 R5 0.04335 -0.11308 -0.00033 0.01556 6 R6 -0.00247 0.00093 -0.00035 0.01921 7 R7 0.01662 -0.03524 0.00046 0.02271 8 R8 0.00562 -0.00522 -0.00106 0.02472 9 R9 -0.21658 0.45326 -0.00105 0.02800 10 R10 0.00241 -0.01495 -0.00008 0.02966 11 R11 -0.00207 -0.00528 -0.00022 0.03050 12 R12 -0.00232 -0.00339 0.00016 0.03125 13 R13 0.01777 -0.03167 -0.00028 0.03207 14 R14 -0.00236 -0.00003 0.00048 0.03654 15 R15 -0.00117 -0.00205 -0.00070 0.03767 16 R16 0.00552 -0.00561 0.00015 0.04260 17 R17 -0.23777 0.41842 -0.00104 0.04586 18 R18 0.45280 0.09291 0.00056 0.04648 19 R19 0.16350 0.08018 -0.00108 0.05258 20 R20 0.05958 -0.12776 -0.00056 0.05446 21 R21 0.01178 -0.01508 -0.00076 0.05739 22 R22 0.00220 -0.04577 -0.00071 0.06300 23 R23 0.00757 -0.01151 -0.00307 0.06330 24 R24 0.00334 -0.04033 0.00136 0.06548 25 R25 0.00080 -0.01085 0.00048 0.07241 26 R26 0.00118 -0.00721 -0.00014 0.07431 27 R27 -0.00076 -0.01271 -0.00171 0.07619 28 R28 0.00096 -0.00530 -0.00145 0.08502 29 A1 -0.01291 0.02062 -0.00028 0.08660 30 A2 0.02720 -0.02595 0.00075 0.08686 31 A3 0.00096 -0.00237 0.00002 0.10111 32 A4 -0.00973 -0.00880 0.00028 0.10287 33 A5 -0.07905 0.01679 -0.00009 0.10749 34 A6 0.08829 -0.06778 0.00002 0.11026 35 A7 -0.01642 0.01227 0.00022 0.12620 36 A8 0.02322 -0.01725 0.00153 0.13639 37 A9 -0.00348 -0.00026 0.00032 0.14659 38 A10 -0.03811 0.01085 0.00026 0.15555 39 A11 -0.01129 0.01339 0.00065 0.17684 40 A12 0.05411 -0.03595 -0.00005 0.22422 41 A13 0.00063 0.02688 -0.00073 0.23846 42 A14 0.05419 -0.03649 -0.00064 0.24929 43 A15 0.03176 -0.07499 0.00139 0.26999 44 A16 -0.01728 0.01728 0.00077 0.30151 45 A17 0.00563 -0.00763 -0.00036 0.30547 46 A18 -0.00002 0.00940 0.00452 0.31150 47 A19 0.00240 -0.01651 0.00047 0.31297 48 A20 0.01006 -0.00188 -0.00054 0.31430 49 A21 0.00023 -0.00246 0.00017 0.31436 50 A22 -0.00949 0.01272 0.00136 0.32017 51 A23 0.00039 -0.00371 0.00112 0.32216 52 A24 0.00426 0.01163 -0.00008 0.32684 53 A25 0.00466 -0.02279 -0.00055 0.32698 54 A26 -0.00274 0.01285 -0.00078 0.32712 55 A27 0.00377 -0.01361 0.00088 0.33569 56 A28 -0.03902 0.00099 0.00021 0.34025 57 A29 -0.01052 0.03248 0.00063 0.34434 58 A30 0.07197 -0.00952 -0.01093 0.36308 59 A31 0.00124 0.01633 0.00243 0.40403 60 A32 0.04665 -0.02567 0.00126 0.41744 61 A33 0.01300 -0.10184 -0.00641 0.46990 62 A34 -0.07724 0.06218 -0.00127 0.86161 63 A35 -0.06326 0.02285 -0.00011 0.97554 64 A36 -0.01613 -0.03067 0.000001000.00000 65 A37 0.07996 -0.07960 0.000001000.00000 66 A38 0.08432 -0.02702 0.000001000.00000 67 A39 -0.03891 0.02150 0.000001000.00000 68 A40 -0.00550 0.03206 0.000001000.00000 69 A41 -0.02739 0.01369 0.000001000.00000 70 A42 0.02141 0.00498 0.000001000.00000 71 A43 0.05997 -0.10481 0.000001000.00000 72 A44 0.06582 -0.03230 0.000001000.00000 73 A45 -0.04167 0.03086 0.000001000.00000 74 A46 -0.01286 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0.02763 0.000001000.00000 99 D12 0.05996 -0.09057 0.000001000.00000 100 D13 0.08742 -0.05678 0.000001000.00000 101 D14 -0.05832 0.09716 0.000001000.00000 102 D15 0.01846 -0.03195 0.000001000.00000 103 D16 -0.00169 0.03299 0.000001000.00000 104 D17 -0.03453 0.01078 0.000001000.00000 105 D18 0.02150 -0.04263 0.000001000.00000 106 D19 0.02499 -0.02466 0.000001000.00000 107 D20 0.01008 -0.00292 0.000001000.00000 108 D21 0.03947 -0.06590 0.000001000.00000 109 D22 0.04296 -0.04793 0.000001000.00000 110 D23 0.02804 -0.02620 0.000001000.00000 111 D24 0.06523 -0.08141 0.000001000.00000 112 D25 0.06872 -0.06344 0.000001000.00000 113 D26 0.05380 -0.04170 0.000001000.00000 114 D27 -0.12943 0.08819 0.000001000.00000 115 D28 0.02762 -0.08195 0.000001000.00000 116 D29 -0.04076 0.02577 0.000001000.00000 117 D30 -0.15136 0.12071 0.000001000.00000 118 D31 0.00569 -0.04943 0.000001000.00000 119 D32 -0.06269 0.05829 0.000001000.00000 120 D33 0.15304 -0.07338 0.000001000.00000 121 D34 0.15693 -0.05813 0.000001000.00000 122 D35 0.15357 -0.05591 0.000001000.00000 123 D36 -0.00020 0.08794 0.000001000.00000 124 D37 0.00369 0.10320 0.000001000.00000 125 D38 0.00034 0.10542 0.000001000.00000 126 D39 0.06389 -0.01122 0.000001000.00000 127 D40 0.06778 0.00403 0.000001000.00000 128 D41 0.06442 0.00625 0.000001000.00000 129 D42 0.01765 -0.01546 0.000001000.00000 130 D43 0.03766 -0.01266 0.000001000.00000 131 D44 0.03961 -0.02039 0.000001000.00000 132 D45 -0.00305 -0.01652 0.000001000.00000 133 D46 0.01696 -0.01373 0.000001000.00000 134 D47 0.01891 -0.02146 0.000001000.00000 135 D48 0.01169 -0.00666 0.000001000.00000 136 D49 0.03171 -0.00387 0.000001000.00000 137 D50 0.03365 -0.01160 0.000001000.00000 138 D51 -0.04192 0.00179 0.000001000.00000 139 D52 -0.04200 0.02499 0.000001000.00000 140 D53 -0.04921 0.03697 0.000001000.00000 141 D54 -0.04424 -0.00831 0.000001000.00000 142 D55 -0.04433 0.01489 0.000001000.00000 143 D56 -0.05154 0.02688 0.000001000.00000 144 D57 -0.03691 -0.02193 0.000001000.00000 145 D58 -0.03699 0.00128 0.000001000.00000 146 D59 -0.04420 0.01326 0.000001000.00000 147 D60 -0.02478 -0.04985 0.000001000.00000 148 D61 -0.03979 -0.02223 0.000001000.00000 149 D62 -0.03151 -0.04425 0.000001000.00000 150 D63 -0.08875 0.06650 0.000001000.00000 151 D64 0.05450 -0.08613 0.000001000.00000 152 D65 0.01497 0.04008 0.000001000.00000 153 D66 -0.09091 0.05411 0.000001000.00000 154 D67 0.05234 -0.09851 0.000001000.00000 155 D68 0.01281 0.02770 0.000001000.00000 156 D69 -0.08526 0.03197 0.000001000.00000 157 D70 0.05798 -0.12065 0.000001000.00000 158 D71 0.01846 0.00556 0.000001000.00000 159 D72 -0.00753 -0.02137 0.000001000.00000 160 D73 -0.02263 -0.03403 0.000001000.00000 161 D74 -0.03068 -0.03608 0.000001000.00000 162 D75 0.00815 -0.01485 0.000001000.00000 163 D76 -0.00695 -0.02751 0.000001000.00000 164 D77 -0.01499 -0.02956 0.000001000.00000 165 D78 -0.00207 -0.01182 0.000001000.00000 166 D79 -0.01717 -0.02448 0.000001000.00000 167 D80 -0.02522 -0.02653 0.000001000.00000 168 D81 0.07021 -0.05737 0.000001000.00000 169 D82 0.11659 -0.06927 0.000001000.00000 170 D83 -0.00492 0.01200 0.000001000.00000 171 D84 0.07326 -0.10886 0.000001000.00000 172 D85 -0.08320 0.04364 0.000001000.00000 173 D86 -0.07954 0.13137 0.000001000.00000 174 D87 -0.00136 0.01050 0.000001000.00000 175 D88 -0.15782 0.16301 0.000001000.00000 176 D89 0.08112 -0.01777 0.000001000.00000 177 D90 0.15930 -0.13864 0.000001000.00000 178 D91 0.00284 0.01387 0.000001000.00000 179 D92 0.01541 -0.02060 0.000001000.00000 180 D93 0.01114 0.00000 0.000001000.00000 181 D94 -0.00402 0.00150 0.000001000.00000 182 D95 0.00090 0.01389 0.000001000.00000 183 D96 -0.00337 0.03450 0.000001000.00000 184 D97 0.15144 -0.14115 0.000001000.00000 185 D98 0.15636 -0.12875 0.000001000.00000 186 D99 0.15209 -0.10815 0.000001000.00000 187 D100 -0.11275 0.06561 0.000001000.00000 188 D101 0.06241 -0.09908 0.000001000.00000 189 D102 -0.05254 -0.03159 0.000001000.00000 190 D103 -0.04183 -0.00761 0.000001000.00000 191 D104 -0.00568 -0.03737 0.000001000.00000 192 D105 0.00503 -0.01340 0.000001000.00000 193 D106 -0.15836 0.10402 0.000001000.00000 194 D107 -0.14765 0.12800 0.000001000.00000 195 D108 0.00617 0.04614 0.000001000.00000 196 D109 -0.00254 0.02639 0.000001000.00000 197 D110 -0.07029 -0.01937 0.000001000.00000 198 D111 -0.00447 -0.03725 0.000001000.00000 199 D112 -0.00101 -0.05335 0.000001000.00000 200 D113 -0.02850 0.00674 0.000001000.00000 201 D114 -0.08288 0.00692 0.000001000.00000 202 D115 -0.08745 0.02870 0.000001000.00000 RFO step: Lambda0=3.725296865D-04 Lambda=-1.82385457D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.03130248 RMS(Int)= 0.00313045 Iteration 2 RMS(Cart)= 0.00232858 RMS(Int)= 0.00029733 Iteration 3 RMS(Cart)= 0.00000361 RMS(Int)= 0.00029731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65765 -0.00427 0.00000 -0.02213 -0.02203 2.63562 R2 2.63820 -0.00752 0.00000 -0.01004 -0.01021 2.62799 R3 2.08138 -0.00059 0.00000 -0.00288 -0.00280 2.07858 R4 5.54525 -0.00052 0.00000 0.07142 0.07151 5.61676 R5 2.63433 -0.00739 0.00000 -0.01035 -0.01039 2.62394 R6 2.08236 -0.00145 0.00000 -0.00442 -0.00442 2.07794 R7 2.81953 -0.00305 0.00000 -0.00919 -0.00936 2.81017 R8 2.08416 -0.00104 0.00000 -0.00284 -0.00284 2.08131 R9 4.17321 0.00095 0.00000 -0.02962 -0.02972 4.14348 R10 2.88789 -0.00458 0.00000 -0.01196 -0.01176 2.87613 R11 2.12983 -0.00080 0.00000 -0.00154 -0.00154 2.12828 R12 2.12032 0.00034 0.00000 -0.00010 0.00003 2.12035 R13 2.81646 -0.00181 0.00000 -0.00014 -0.00017 2.81629 R14 2.12848 -0.00027 0.00000 -0.00194 -0.00194 2.12654 R15 2.12026 -0.00021 0.00000 0.00088 0.00088 2.12114 R16 2.08521 -0.00092 0.00000 -0.00166 -0.00166 2.08355 R17 4.09233 0.00263 0.00000 -0.02762 -0.02770 4.06463 R18 6.22420 0.00018 0.00000 0.25121 0.25123 6.47543 R19 4.23238 -0.00005 0.00000 0.05102 0.05129 4.28368 R20 2.65442 -0.00263 0.00000 0.01068 0.01027 2.66469 R21 2.06361 0.00066 0.00000 0.00402 0.00402 2.06763 R22 2.81387 0.00052 0.00000 0.00792 0.00791 2.82178 R23 2.06312 0.00029 0.00000 0.00305 0.00292 2.06604 R24 2.80913 0.00187 0.00000 0.00981 0.00990 2.81903 R25 2.66390 -0.00030 0.00000 0.00361 0.00377 2.66767 R26 2.30619 0.00015 0.00000 0.00107 0.00107 2.30725 R27 2.65852 0.00109 0.00000 0.00387 0.00388 2.66240 R28 2.30715 -0.00087 0.00000 -0.00027 -0.00050 2.30665 A1 2.06236 0.00015 0.00000 0.00159 0.00133 2.06368 A2 2.09772 -0.00016 0.00000 0.00114 0.00130 2.09902 A3 1.76166 -0.00023 0.00000 -0.01335 -0.01342 1.74825 A4 2.09834 0.00028 0.00000 0.00430 0.00389 2.10224 A5 1.25035 0.00135 0.00000 -0.01021 -0.01037 1.23999 A6 1.49809 0.00004 0.00000 0.05056 0.05072 1.54881 A7 2.05784 0.00145 0.00000 0.00259 0.00231 2.06015 A8 2.10140 -0.00110 0.00000 -0.00125 -0.00115 2.10025 A9 2.10768 -0.00020 0.00000 0.00180 0.00183 2.10951 A10 2.09729 -0.00032 0.00000 -0.00609 -0.00634 2.09095 A11 2.09954 0.00052 0.00000 -0.00117 -0.00120 2.09834 A12 1.68082 -0.00007 0.00000 0.00335 0.00349 1.68432 A13 2.03281 -0.00019 0.00000 -0.00047 -0.00044 2.03237 A14 1.64918 0.00037 0.00000 0.00992 0.00957 1.65876 A15 1.68770 -0.00032 0.00000 0.00912 0.00923 1.69694 A16 1.98352 -0.00027 0.00000 -0.00100 -0.00193 1.98159 A17 1.87755 -0.00008 0.00000 -0.00630 -0.00589 1.87166 A18 1.91761 0.00050 0.00000 0.00265 0.00244 1.92005 A19 1.89987 -0.00048 0.00000 -0.00057 -0.00052 1.89935 A20 1.92503 0.00019 0.00000 0.00061 0.00145 1.92648 A21 1.85514 0.00014 0.00000 0.00481 0.00466 1.85980 A22 1.97798 -0.00013 0.00000 0.00065 -0.00074 1.97724 A23 1.90279 -0.00056 0.00000 0.00160 0.00182 1.90462 A24 1.92335 0.00009 0.00000 -0.00580 -0.00525 1.91810 A25 1.87275 0.00009 0.00000 0.00891 0.00946 1.88220 A26 1.92361 0.00043 0.00000 -0.00331 -0.00304 1.92057 A27 1.85872 0.00007 0.00000 -0.00172 -0.00192 1.85681 A28 2.08751 -0.00014 0.00000 0.00829 0.00815 2.09566 A29 2.09630 0.00020 0.00000 -0.00762 -0.00828 2.08802 A30 1.70927 -0.00002 0.00000 0.01428 0.01444 1.72370 A31 2.03972 -0.00015 0.00000 -0.00929 -0.00869 2.03103 A32 1.66743 -0.00022 0.00000 -0.02804 -0.02834 1.63909 A33 1.65760 0.00047 0.00000 0.03667 0.03669 1.69429 A34 1.59744 -0.00015 0.00000 -0.04992 -0.05002 1.54742 A35 1.75210 0.00031 0.00000 -0.03670 -0.03714 1.71497 A36 1.87500 -0.00071 0.00000 -0.00741 -0.00751 1.86749 A37 1.53957 0.00060 0.00000 0.00988 0.00999 1.54957 A38 1.73782 -0.00037 0.00000 0.02503 0.02518 1.76300 A39 2.19719 0.00041 0.00000 0.00148 0.00117 2.19836 A40 1.87112 0.00003 0.00000 -0.00326 -0.00327 1.86784 A41 2.11308 -0.00026 0.00000 -0.01129 -0.01136 2.10171 A42 1.87539 -0.00081 0.00000 0.00360 0.00354 1.87892 A43 1.50670 0.00043 0.00000 0.00019 0.00020 1.50690 A44 1.78725 -0.00071 0.00000 -0.00786 -0.00777 1.77948 A45 2.20949 0.00001 0.00000 -0.00544 -0.00588 2.20362 A46 1.86661 0.00057 0.00000 0.00006 0.00022 1.86683 A47 2.09972 -0.00012 0.00000 0.00732 0.00760 2.10732 A48 1.83133 -0.00049 0.00000 0.01799 0.01717 1.84850 A49 1.90279 -0.00026 0.00000 -0.00003 -0.00050 1.90229 A50 2.35115 0.00074 0.00000 0.00301 0.00223 2.35338 A51 2.02859 -0.00043 0.00000 -0.00067 -0.00145 2.02714 A52 1.17679 -0.00074 0.00000 -0.02269 -0.02267 1.15412 A53 1.64540 0.00053 0.00000 -0.00259 -0.00259 1.64281 A54 1.87607 0.00038 0.00000 0.03934 0.03934 1.91541 A55 1.89938 0.00029 0.00000 0.00275 0.00253 1.90191 A56 2.35024 0.00042 0.00000 -0.00227 -0.00184 2.34840 A57 2.03353 -0.00071 0.00000 -0.00030 -0.00073 2.03280 A58 1.88486 -0.00062 0.00000 0.00064 0.00085 1.88570 A59 1.19059 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-2.91506 D37 1.22690 -0.00012 0.00000 0.04239 0.04260 1.26950 D38 -0.78548 -0.00050 0.00000 0.03878 0.03905 -0.74643 D39 -1.21030 -0.00114 0.00000 0.05203 0.05203 -1.15827 D40 2.96834 -0.00032 0.00000 0.05776 0.05794 3.02628 D41 0.95596 -0.00070 0.00000 0.05415 0.05440 1.01036 D42 -1.04749 0.00066 0.00000 0.01004 0.00994 -1.03755 D43 3.01384 0.00063 0.00000 0.01517 0.01555 3.02939 D44 0.91528 0.00069 0.00000 0.00804 0.00813 0.92340 D45 1.06524 0.00039 0.00000 0.00611 0.00579 1.07103 D46 -1.15661 0.00035 0.00000 0.01124 0.01139 -1.14522 D47 3.02801 0.00042 0.00000 0.00411 0.00397 3.03198 D48 3.11338 0.00021 0.00000 0.00870 0.00852 3.12190 D49 0.89153 0.00017 0.00000 0.01383 0.01413 0.90566 D50 -1.20704 0.00024 0.00000 0.00671 0.00671 -1.20033 D51 0.05141 -0.00002 0.00000 -0.08678 -0.08669 -0.03528 D52 -2.03291 0.00032 0.00000 -0.09955 -0.09945 -2.13237 D53 2.21618 0.00052 0.00000 -0.09511 -0.09522 2.12096 D54 2.14335 -0.00063 0.00000 -0.09581 -0.09574 2.04760 D55 0.05902 -0.00028 0.00000 -0.10858 -0.10850 -0.04948 D56 -1.97507 -0.00009 0.00000 -0.10414 -0.10427 -2.07934 D57 -2.11082 -0.00063 0.00000 -0.09001 -0.08960 -2.20043 D58 2.08803 -0.00029 0.00000 -0.10277 -0.10236 1.98567 D59 0.05394 -0.00009 0.00000 -0.09833 -0.09813 -0.04419 D60 -0.57291 0.00026 0.00000 -0.04408 -0.04325 -0.61616 D61 1.62696 0.00041 0.00000 -0.04302 -0.04293 1.58403 D62 -2.59946 0.00002 0.00000 -0.04062 -0.04010 -2.63956 D63 -0.60728 0.00077 0.00000 0.06498 0.06523 -0.54205 D64 2.89786 0.00097 0.00000 0.09189 0.09200 2.98986 D65 1.17978 0.00058 0.00000 0.06666 0.06671 1.24648 D66 1.49418 0.00006 0.00000 0.07346 0.07357 1.56775 D67 -1.28387 0.00027 0.00000 0.10037 0.10034 -1.18353 D68 -3.00195 -0.00013 0.00000 0.07514 0.07505 -2.92690 D69 -2.77190 0.00042 0.00000 0.07466 0.07497 -2.69693 D70 0.73324 0.00062 0.00000 0.10158 0.10174 0.83498 D71 -0.98484 0.00023 0.00000 0.07635 0.07645 -0.90840 D72 0.96267 -0.00055 0.00000 -0.00036 -0.00024 0.96242 D73 -3.10004 -0.00002 0.00000 0.00341 0.00317 -3.09687 D74 -0.98431 -0.00021 0.00000 -0.00466 -0.00448 -0.98879 D75 -1.14872 -0.00035 0.00000 -0.00551 -0.00502 -1.15375 D76 1.07176 0.00017 0.00000 -0.00174 -0.00161 1.07014 D77 -3.09570 -0.00001 0.00000 -0.00980 -0.00926 -3.10496 D78 3.08094 -0.00024 0.00000 0.00241 0.00296 3.08391 D79 -0.98176 0.00028 0.00000 0.00618 0.00638 -0.97539 D80 1.13397 0.00010 0.00000 -0.00188 -0.00127 1.13269 D81 -0.55375 -0.00020 0.00000 0.02450 0.02387 -0.52988 D82 -0.41824 -0.00005 0.00000 0.06099 0.06053 -0.35771 D83 0.04873 0.00019 0.00000 -0.00744 -0.00745 0.04128 D84 1.76989 0.00012 0.00000 -0.00665 -0.00691 1.76297 D85 -1.85960 0.00110 0.00000 -0.00011 -0.00026 -1.85986 D86 -1.70996 -0.00022 0.00000 -0.01523 -0.01514 -1.72510 D87 0.01120 -0.00029 0.00000 -0.01444 -0.01461 -0.00341 D88 2.66490 0.00069 0.00000 -0.00790 -0.00795 2.65695 D89 1.90294 -0.00051 0.00000 0.01634 0.01643 1.91937 D90 -2.65909 -0.00058 0.00000 0.01713 0.01696 -2.64212 D91 -0.00539 0.00040 0.00000 0.02367 0.02362 0.01823 D92 1.95330 -0.00087 0.00000 -0.01532 -0.01537 1.93793 D93 -1.17860 -0.00076 0.00000 -0.03891 -0.03886 -1.21746 D94 -1.51103 -0.00017 0.00000 -0.00384 -0.00378 -1.51481 D95 0.00327 0.00004 0.00000 -0.01628 -0.01628 -0.01301 D96 -3.12862 0.00015 0.00000 -0.03987 -0.03978 3.11478 D97 2.07445 -0.00066 0.00000 0.02187 0.02178 2.09623 D98 -2.69442 -0.00044 0.00000 0.00944 0.00927 -2.68515 D99 0.45686 -0.00033 0.00000 -0.01415 -0.01423 0.44264 D100 -1.19609 -0.00009 0.00000 -0.02906 -0.02921 -1.22530 D101 2.49163 -0.00136 0.00000 -0.03395 -0.03418 2.45745 D102 -1.96346 0.00028 0.00000 -0.02437 -0.02437 -1.98783 D103 1.13633 0.00149 0.00000 0.04910 0.04913 1.18546 D104 0.00583 -0.00071 0.00000 -0.02368 -0.02365 -0.01783 D105 3.10561 0.00050 0.00000 0.04979 0.04985 -3.12773 D106 2.69635 0.00022 0.00000 -0.02174 -0.02181 2.67454 D107 -0.48705 0.00143 0.00000 0.05172 0.05170 -0.43536 D108 -0.00376 0.00074 0.00000 0.01342 0.01339 0.00962 D109 -3.11224 -0.00025 0.00000 -0.04487 -0.04476 3.12618 D110 1.18007 -0.00111 0.00000 -0.02372 -0.02369 1.15638 D111 0.00040 -0.00049 0.00000 0.00133 0.00137 0.00177 D112 3.13429 -0.00057 0.00000 0.02006 0.02006 -3.12884 D113 0.20839 0.00005 0.00000 -0.00849 -0.00838 0.20000 D114 1.52189 -0.00060 0.00000 -0.00364 -0.00382 1.51807 D115 -1.60945 -0.00049 0.00000 -0.02860 -0.02865 -1.63810 Item Value Threshold Converged? Maximum Force 0.007520 0.000450 NO RMS Force 0.001101 0.000300 NO Maximum Displacement 0.169570 0.001800 NO RMS Displacement 0.032246 0.001200 NO Predicted change in Energy=-9.165861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883295 0.495153 -0.120505 2 6 0 -0.462338 0.397264 -1.446563 3 6 0 0.617754 -0.428278 -1.729223 4 6 0 1.722222 -0.564152 -0.742769 5 6 0 1.257069 -0.489893 0.704488 6 6 0 -0.207103 -0.247858 0.841091 7 1 0 -1.836078 0.987491 0.123761 8 1 0 -1.070253 0.827700 -2.255437 9 1 0 -0.624591 -0.332025 1.858084 10 1 0 0.855838 -0.692438 -2.771616 11 1 0 1.795458 0.351867 1.222093 12 1 0 1.543765 -1.429993 1.246643 13 1 0 2.446838 0.276280 -0.935171 14 1 0 2.283834 -1.518433 -0.924201 15 6 0 -0.745024 -2.219279 0.169858 16 6 0 -0.360762 -2.313079 -1.183620 17 1 0 -0.199077 -2.633342 1.022875 18 1 0 0.534688 -2.808224 -1.568729 19 6 0 -1.610926 -2.258651 -1.995717 20 6 0 -2.235503 -2.132713 0.196048 21 8 0 -2.719079 -2.157921 -1.127007 22 8 0 -3.073751 -2.061256 1.080447 23 8 0 -1.865393 -2.309037 -3.188788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394710 0.000000 3 C 2.386178 1.388530 0.000000 4 C 2.880636 2.488363 1.487079 0.000000 5 C 2.496415 2.893169 2.517036 1.521984 0.000000 6 C 1.390672 2.390541 2.705449 2.516138 1.490315 7 H 1.099935 2.168282 3.385150 3.977433 3.476703 8 H 2.168750 1.099597 2.168813 3.467468 3.989190 9 H 2.160085 3.388049 3.797559 3.510819 2.212770 10 H 3.385756 2.163516 1.101384 2.209819 3.505041 11 H 2.999803 3.495915 3.271984 2.169132 1.125316 12 H 3.386134 3.823176 3.273638 2.176990 1.122459 13 H 3.435313 2.956258 2.114821 1.126239 2.165884 14 H 3.838119 3.388837 2.147631 1.122041 2.182835 15 C 2.733417 3.088531 2.944716 3.107995 2.699070 16 C 3.047855 2.724962 2.192636 2.755344 3.083235 17 H 3.400434 3.918163 3.619884 3.330230 2.610767 18 H 3.875607 3.359187 2.386797 2.669889 3.326261 19 C 3.410176 2.945286 2.896256 3.943486 4.317987 20 C 2.972264 3.499010 3.840943 4.359513 3.892998 21 O 3.379638 3.424028 3.806414 4.734226 4.684703 22 O 3.574298 4.387434 4.918137 5.344792 4.622394 23 O 4.271107 3.511122 3.440000 4.679595 5.311935 6 7 8 9 10 6 C 0.000000 7 H 2.166612 0.000000 8 H 3.389741 2.504517 0.000000 9 H 1.102567 2.493331 4.297049 0.000000 10 H 3.791985 4.295554 2.507406 4.873981 0.000000 11 H 2.124872 3.846869 4.531217 2.593998 4.233576 12 H 2.151152 4.304467 4.918824 2.506225 4.142902 13 H 3.236237 4.468840 3.796985 4.195949 2.615765 14 H 3.306869 4.934729 4.304234 4.196142 2.476768 15 C 2.150910 3.387609 3.907929 2.535022 3.680526 16 C 2.896240 3.844420 3.393621 3.639526 2.574553 17 H 2.392414 4.074139 4.846142 2.484894 4.390685 18 H 3.593461 4.784611 4.033280 4.383895 2.454919 19 C 3.749866 3.883339 3.144098 4.420015 3.023238 20 C 2.843092 3.146496 4.016421 2.932556 4.520820 21 O 3.719110 3.498247 3.592481 4.078179 4.199097 22 O 3.400497 3.426651 4.846462 3.097312 5.670425 23 O 4.820613 4.673429 3.367865 5.560493 3.192573 11 12 13 14 15 11 H 0.000000 12 H 1.799715 0.000000 13 H 2.254728 2.913284 0.000000 14 H 2.888444 2.295231 1.802134 0.000000 15 C 3.764576 2.649715 4.199629 3.295774 0.000000 16 C 4.187920 3.211424 3.827418 2.773562 1.410092 17 H 3.595737 2.129699 4.393257 3.346486 1.094141 18 H 4.400500 3.293034 3.684003 2.266823 2.237678 19 C 5.364005 4.599092 4.900621 4.106729 2.332606 20 C 4.845054 3.985027 5.385836 4.696457 1.493221 21 O 5.674359 4.933147 5.713916 5.047694 2.362735 22 O 5.436213 4.663429 6.324848 5.746041 2.505417 23 O 6.319660 5.662872 5.509809 4.792650 3.541721 16 17 18 19 20 16 C 0.000000 17 H 2.235471 0.000000 18 H 1.093301 2.699148 0.000000 19 C 1.491769 3.353447 2.255662 0.000000 20 C 2.334667 2.254175 3.353313 2.282496 0.000000 21 O 2.364094 3.346405 3.347389 1.411668 1.408884 22 O 3.542560 2.931612 4.538384 3.411980 1.220626 23 O 2.506916 4.540912 2.938395 1.220946 3.409572 21 22 23 21 O 0.000000 22 O 2.237854 0.000000 23 O 2.236640 4.443860 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 -0.878457 0.638347 1.470927 2 6 0 -0.938064 -0.754126 1.419148 3 6 0 -1.388484 -1.344960 0.246096 4 6 0 -2.440480 -0.673887 -0.562834 5 6 0 -2.354355 0.845341 -0.531812 6 6 0 -1.260763 1.355749 0.342590 7 1 0 -0.362674 1.140607 2.302528 8 1 0 -0.486440 -1.359434 2.218368 9 1 0 -1.055595 2.437737 0.289070 10 1 0 -1.263495 -2.427618 0.087111 11 1 0 -3.326321 1.261972 -0.147056 12 1 0 -2.230242 1.242333 -1.574361 13 1 0 -3.436647 -0.990052 -0.143184 14 1 0 -2.406717 -1.045629 -1.620967 15 6 0 0.302243 0.723314 -0.992870 16 6 0 0.276799 -0.686305 -1.019073 17 1 0 -0.113326 1.387675 -1.756461 18 1 0 -0.162696 -1.310644 -1.801602 19 6 0 1.460109 -1.157438 -0.242423 20 6 0 1.516206 1.124272 -0.221355 21 8 0 2.185698 -0.036135 0.214752 22 8 0 2.024914 2.191911 0.080789 23 8 0 1.923842 -2.250625 0.041482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2561437 0.8421789 0.6422116 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 467.4250839237 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.002301 0.002251 0.005631 Ang= -0.74 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) = -0.509623782008E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 -0.003597339 -0.001502370 0.003709373 2 6 -0.000888617 -0.000307008 -0.003894997 3 6 0.000479139 -0.000113639 -0.002905777 4 6 0.001534837 -0.000609524 0.000177701 5 6 0.000601164 -0.000266133 0.000457762 6 6 0.000685806 0.001747728 0.004101118 7 1 -0.000105861 0.001507269 0.000208938 8 1 -0.000519129 0.000294891 -0.000676616 9 1 0.000461595 0.000060029 0.000478171 10 1 0.000313202 0.000286580 -0.000621990 11 1 -0.000106305 0.000384075 0.000072521 12 1 0.000636658 0.000228220 0.000412301 13 1 0.000520744 -0.000085424 -0.000316712 14 1 0.000055209 -0.000255748 0.000690039 15 6 -0.001877863 -0.002055174 -0.006101670 16 6 -0.003004103 -0.000131687 0.003267143 17 1 -0.000977601 -0.000043961 -0.000359724 18 1 -0.000722725 0.000239122 0.000042240 19 6 0.000843011 -0.001561407 0.001680905 20 6 0.002666386 0.000572025 -0.001127471 21 8 0.002028531 0.000858977 -0.000119957 22 8 0.000548713 0.000048451 -0.001068241 23 8 0.000424549 0.000704709 0.001894942 ------------------------------------------------------------------- Cartesian Forces: Max 0.006101670 RMS 0.001592272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004475289 RMS 0.000759813 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 --- -0.04066 0.00075 0.01022 0.01316 0.01561 Eigenvalues --- 0.01922 0.02276 0.02522 0.02840 0.02982 Eigenvalues --- 0.03045 0.03107 0.03224 0.03655 0.03750 Eigenvalues --- 0.04301 0.04580 0.04631 0.05250 0.05425 Eigenvalues --- 0.05739 0.06256 0.06321 0.06487 0.07222 Eigenvalues --- 0.07353 0.07593 0.08429 0.08637 0.08731 Eigenvalues --- 0.10050 0.10277 0.10751 0.10965 0.12548 Eigenvalues --- 0.13677 0.14732 0.15641 0.17783 0.22436 Eigenvalues --- 0.23861 0.24943 0.27019 0.30239 0.30524 Eigenvalues --- 0.31287 0.31316 0.31432 0.31438 0.32096 Eigenvalues --- 0.32285 0.32685 0.32699 0.32763 0.33572 Eigenvalues --- 0.34022 0.34428 0.36728 0.40432 0.41753 Eigenvalues --- 0.47001 0.85978 0.975601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 R4 D88 D97 1 0.45265 0.41773 0.27073 0.16356 -0.14090 D90 D86 D10 D107 D98 1 -0.13809 0.13192 -0.12886 0.12820 -0.12713 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02940 0.05888 0.00115 -0.04066 2 R2 0.05327 -0.10563 -0.00022 0.00075 3 R3 -0.00520 -0.00362 0.00052 0.01022 4 R4 0.17179 0.27073 -0.00087 0.01316 5 R5 0.04761 -0.11534 -0.00021 0.01561 6 R6 -0.00228 0.00029 -0.00002 0.01922 7 R7 0.01893 -0.03692 -0.00056 0.02276 8 R8 0.00652 -0.00566 -0.00060 0.02522 9 R9 -0.23842 0.45265 -0.00003 0.02840 10 R10 0.00354 -0.01641 -0.00014 0.02982 11 R11 -0.00225 -0.00562 -0.00019 0.03045 12 R12 -0.00187 -0.00365 0.00018 0.03107 13 R13 0.02016 -0.03275 -0.00003 0.03224 14 R14 -0.00240 -0.00016 0.00019 0.03655 15 R15 -0.00136 -0.00225 -0.00020 0.03750 16 R16 0.00625 -0.00590 0.00107 0.04301 17 R17 -0.25546 0.41773 0.00013 0.04580 18 R18 0.41599 0.07869 0.00033 0.04631 19 R19 0.15440 0.07612 -0.00069 0.05250 20 R20 0.06223 -0.12683 -0.00048 0.05425 21 R21 0.01225 -0.01466 -0.00033 0.05739 22 R22 0.00323 -0.04452 0.00003 0.06256 23 R23 0.00760 -0.01061 -0.00110 0.06321 24 R24 0.00307 -0.03793 0.00082 0.06487 25 R25 0.00008 -0.00949 0.00011 0.07222 26 R26 0.00089 -0.00679 -0.00017 0.07353 27 R27 -0.00088 -0.01160 -0.00119 0.07593 28 R28 0.00051 -0.00504 -0.00105 0.08429 29 A1 -0.01394 0.02041 0.00018 0.08637 30 A2 0.02877 -0.02618 0.00131 0.08731 31 A3 0.00109 -0.00039 -0.00018 0.10050 32 A4 -0.01038 -0.00681 -0.00015 0.10277 33 A5 -0.07827 0.01716 0.00020 0.10751 34 A6 0.08878 -0.07092 0.00053 0.10965 35 A7 -0.01661 0.01252 -0.00122 0.12548 36 A8 0.02459 -0.01746 0.00068 0.13677 37 A9 -0.00444 0.00010 0.00001 0.14732 38 A10 -0.04057 0.01219 -0.00001 0.15641 39 A11 -0.01346 0.01482 0.00031 0.17783 40 A12 0.05574 -0.03583 0.00194 0.22436 41 A13 -0.00097 0.02808 -0.00021 0.23861 42 A14 0.05499 -0.03680 -0.00009 0.24943 43 A15 0.03693 -0.07582 -0.00107 0.27019 44 A16 -0.01879 0.01799 -0.00116 0.30239 45 A17 0.00747 -0.00706 0.00061 0.30524 46 A18 -0.00061 0.00874 0.00269 0.31287 47 A19 0.00297 -0.01714 -0.00383 0.31316 48 A20 0.01023 -0.00224 0.00054 0.31432 49 A21 -0.00021 -0.00209 -0.00070 0.31438 50 A22 -0.00945 0.01128 -0.00001 0.32096 51 A23 0.00030 -0.00377 -0.00068 0.32285 52 A24 0.00463 0.01227 -0.00014 0.32685 53 A25 0.00395 -0.02282 -0.00006 0.32699 54 A26 -0.00315 0.01360 0.00052 0.32763 55 A27 0.00462 -0.01301 -0.00056 0.33572 56 A28 -0.04081 0.00003 -0.00066 0.34022 57 A29 -0.01402 0.03477 -0.00321 0.34428 58 A30 0.06941 -0.00945 0.00645 0.36728 59 A31 0.00040 0.01853 0.00395 0.40432 60 A32 0.05132 -0.02456 0.00030 0.41753 61 A33 0.01757 -0.10405 -0.00026 0.47001 62 A34 -0.07726 0.06486 -0.00052 0.85978 63 A35 -0.05851 0.02446 -0.00198 0.97560 64 A36 -0.01174 -0.03003 0.000001000.00000 65 A37 0.08383 -0.07993 0.000001000.00000 66 A38 0.08286 -0.02830 0.000001000.00000 67 A39 -0.04344 0.02319 0.000001000.00000 68 A40 -0.00673 0.03260 0.000001000.00000 69 A41 -0.02943 0.01599 0.000001000.00000 70 A42 0.02005 0.00334 0.000001000.00000 71 A43 0.06790 -0.10389 0.000001000.00000 72 A44 0.06764 -0.03137 0.000001000.00000 73 A45 -0.04459 0.03078 0.000001000.00000 74 A46 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0.00386 0.02521 0.000001000.00000 99 D12 0.06373 -0.09400 0.000001000.00000 100 D13 0.09330 -0.05463 0.000001000.00000 101 D14 -0.05949 0.09944 0.000001000.00000 102 D15 0.02519 -0.03337 0.000001000.00000 103 D16 0.00181 0.03496 0.000001000.00000 104 D17 -0.03112 0.01135 0.000001000.00000 105 D18 0.02251 -0.04420 0.000001000.00000 106 D19 0.02692 -0.02522 0.000001000.00000 107 D20 0.01038 -0.00384 0.000001000.00000 108 D21 0.03985 -0.06640 0.000001000.00000 109 D22 0.04425 -0.04741 0.000001000.00000 110 D23 0.02772 -0.02604 0.000001000.00000 111 D24 0.06925 -0.08476 0.000001000.00000 112 D25 0.07366 -0.06578 0.000001000.00000 113 D26 0.05713 -0.04441 0.000001000.00000 114 D27 -0.13229 0.08780 0.000001000.00000 115 D28 0.03200 -0.08257 0.000001000.00000 116 D29 -0.04302 0.02576 0.000001000.00000 117 D30 -0.15766 0.12096 0.000001000.00000 118 D31 0.00664 -0.04940 0.000001000.00000 119 D32 -0.06838 0.05892 0.000001000.00000 120 D33 0.14726 -0.07721 0.000001000.00000 121 D34 0.14996 -0.06196 0.000001000.00000 122 D35 0.14640 -0.06012 0.000001000.00000 123 D36 -0.01325 0.08423 0.000001000.00000 124 D37 -0.01056 0.09949 0.000001000.00000 125 D38 -0.01411 0.10132 0.000001000.00000 126 D39 0.05711 -0.01568 0.000001000.00000 127 D40 0.05980 -0.00042 0.000001000.00000 128 D41 0.05625 0.00142 0.000001000.00000 129 D42 0.01835 -0.01588 0.000001000.00000 130 D43 0.03869 -0.01270 0.000001000.00000 131 D44 0.04106 -0.02189 0.000001000.00000 132 D45 -0.00337 -0.01638 0.000001000.00000 133 D46 0.01698 -0.01320 0.000001000.00000 134 D47 0.01935 -0.02239 0.000001000.00000 135 D48 0.01214 -0.00719 0.000001000.00000 136 D49 0.03249 -0.00402 0.000001000.00000 137 D50 0.03485 -0.01320 0.000001000.00000 138 D51 -0.02888 0.00612 0.000001000.00000 139 D52 -0.02794 0.03036 0.000001000.00000 140 D53 -0.03630 0.04127 0.000001000.00000 141 D54 -0.02936 -0.00321 0.000001000.00000 142 D55 -0.02842 0.02104 0.000001000.00000 143 D56 -0.03677 0.03194 0.000001000.00000 144 D57 -0.02207 -0.01704 0.000001000.00000 145 D58 -0.02113 0.00720 0.000001000.00000 146 D59 -0.02949 0.01810 0.000001000.00000 147 D60 -0.01280 -0.04625 0.000001000.00000 148 D61 -0.03006 -0.01836 0.000001000.00000 149 D62 -0.02117 -0.04121 0.000001000.00000 150 D63 -0.10208 0.06228 0.000001000.00000 151 D64 0.04873 -0.09076 0.000001000.00000 152 D65 0.00243 0.03626 0.000001000.00000 153 D66 -0.10494 0.04882 0.000001000.00000 154 D67 0.04587 -0.10421 0.000001000.00000 155 D68 -0.00044 0.02281 0.000001000.00000 156 D69 -0.09891 0.02781 0.000001000.00000 157 D70 0.05189 -0.12522 0.000001000.00000 158 D71 0.00559 0.00180 0.000001000.00000 159 D72 -0.00717 -0.02145 0.000001000.00000 160 D73 -0.02499 -0.03242 0.000001000.00000 161 D74 -0.02961 -0.03574 0.000001000.00000 162 D75 0.01130 -0.01439 0.000001000.00000 163 D76 -0.00653 -0.02536 0.000001000.00000 164 D77 -0.01115 -0.02868 0.000001000.00000 165 D78 -0.00055 -0.01431 0.000001000.00000 166 D79 -0.01838 -0.02528 0.000001000.00000 167 D80 -0.02300 -0.02860 0.000001000.00000 168 D81 0.06894 -0.05850 0.000001000.00000 169 D82 0.11153 -0.07227 0.000001000.00000 170 D83 -0.00531 0.01322 0.000001000.00000 171 D84 0.08041 -0.10729 0.000001000.00000 172 D85 -0.08528 0.04486 0.000001000.00000 173 D86 -0.08651 0.13192 0.000001000.00000 174 D87 -0.00079 0.01141 0.000001000.00000 175 D88 -0.16648 0.16356 0.000001000.00000 176 D89 0.08029 -0.01759 0.000001000.00000 177 D90 0.16600 -0.13809 0.000001000.00000 178 D91 0.00032 0.01406 0.000001000.00000 179 D92 0.02142 -0.01914 0.000001000.00000 180 D93 0.01939 0.00225 0.000001000.00000 181 D94 -0.00504 0.00075 0.000001000.00000 182 D95 0.00278 0.01452 0.000001000.00000 183 D96 0.00075 0.03590 0.000001000.00000 184 D97 0.15600 -0.14090 0.000001000.00000 185 D98 0.16382 -0.12713 0.000001000.00000 186 D99 0.16179 -0.10574 0.000001000.00000 187 D100 -0.11495 0.06934 0.000001000.00000 188 D101 0.07103 -0.09549 0.000001000.00000 189 D102 -0.04956 -0.03053 0.000001000.00000 190 D103 -0.04558 -0.00661 0.000001000.00000 191 D104 -0.00339 -0.03798 0.000001000.00000 192 D105 0.00059 -0.01407 0.000001000.00000 193 D106 -0.16653 0.10429 0.000001000.00000 194 D107 -0.16255 0.12820 0.000001000.00000 195 D108 0.00534 0.04698 0.000001000.00000 196 D109 0.00233 0.02866 0.000001000.00000 197 D110 -0.06806 -0.02023 0.000001000.00000 198 D111 -0.00484 -0.03866 0.000001000.00000 199 D112 -0.00333 -0.05605 0.000001000.00000 200 D113 -0.02781 0.00841 0.000001000.00000 201 D114 -0.08523 0.00891 0.000001000.00000 202 D115 -0.08730 0.03151 0.000001000.00000 RFO step: Lambda0=3.241723552D-05 Lambda=-5.85381148D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01315336 RMS(Int)= 0.00010780 Iteration 2 RMS(Cart)= 0.00012688 RMS(Int)= 0.00003640 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63562 0.00448 0.00000 0.00769 0.00765 2.64327 R2 2.62799 0.00194 0.00000 0.00670 0.00670 2.63469 R3 2.07858 0.00051 0.00000 0.00149 0.00150 2.08007 R4 5.61676 -0.00085 0.00000 -0.05338 -0.05338 5.56338 R5 2.62394 0.00179 0.00000 0.00821 0.00817 2.63211 R6 2.07794 0.00090 0.00000 0.00196 0.00196 2.07989 R7 2.81017 0.00248 0.00000 0.00724 0.00721 2.81739 R8 2.08131 0.00059 0.00000 0.00152 0.00152 2.08283 R9 4.14348 0.00062 0.00000 -0.00860 -0.00859 4.13489 R10 2.87613 0.00155 0.00000 0.00368 0.00373 2.87986 R11 2.12828 0.00033 0.00000 0.00060 0.00060 2.12889 R12 2.12035 0.00007 0.00000 0.00033 0.00032 2.12067 R13 2.81629 0.00136 0.00000 0.00375 0.00374 2.82003 R14 2.12654 0.00027 0.00000 0.00100 0.00100 2.12753 R15 2.12114 0.00017 0.00000 0.00006 0.00006 2.12120 R16 2.08355 0.00026 0.00000 0.00046 0.00046 2.08402 R17 4.06463 0.00236 0.00000 0.01228 0.01227 4.07690 R18 6.47543 -0.00043 0.00000 -0.09790 -0.09793 6.37751 R19 4.28368 0.00055 0.00000 -0.01730 -0.01725 4.26643 R20 2.66469 -0.00351 0.00000 -0.00338 -0.00344 2.66124 R21 2.06763 -0.00075 0.00000 -0.00151 -0.00151 2.06612 R22 2.82178 -0.00225 0.00000 -0.00465 -0.00466 2.81712 R23 2.06604 -0.00040 0.00000 -0.00075 -0.00074 2.06530 R24 2.81903 -0.00326 0.00000 -0.00560 -0.00559 2.81344 R25 2.66767 -0.00220 0.00000 -0.00365 -0.00359 2.66408 R26 2.30725 -0.00197 0.00000 -0.00119 -0.00119 2.30606 R27 2.66240 -0.00177 0.00000 -0.00212 -0.00209 2.66031 R28 2.30665 -0.00068 0.00000 -0.00018 -0.00017 2.30648 A1 2.06368 -0.00005 0.00000 -0.00023 -0.00024 2.06344 A2 2.09902 -0.00025 0.00000 0.00050 0.00046 2.09948 A3 1.74825 -0.00092 0.00000 -0.00399 -0.00400 1.74424 A4 2.10224 0.00033 0.00000 0.00014 0.00018 2.10242 A5 1.23999 0.00029 0.00000 0.01365 0.01362 1.25360 A6 1.54881 0.00081 0.00000 -0.00757 -0.00753 1.54128 A7 2.06015 -0.00081 0.00000 0.00002 -0.00001 2.06014 A8 2.10025 0.00042 0.00000 0.00014 0.00016 2.10041 A9 2.10951 0.00038 0.00000 -0.00046 -0.00045 2.10906 A10 2.09095 0.00021 0.00000 0.00135 0.00135 2.09230 A11 2.09834 -0.00014 0.00000 -0.00102 -0.00103 2.09731 A12 1.68432 -0.00036 0.00000 -0.00117 -0.00117 1.68315 A13 2.03237 0.00003 0.00000 -0.00114 -0.00111 2.03125 A14 1.65876 -0.00046 0.00000 -0.00080 -0.00086 1.65790 A15 1.69694 0.00056 0.00000 0.00419 0.00423 1.70117 A16 1.98159 0.00042 0.00000 0.00059 0.00051 1.98210 A17 1.87166 -0.00021 0.00000 0.00142 0.00146 1.87312 A18 1.92005 0.00003 0.00000 0.00113 0.00107 1.92112 A19 1.89935 0.00022 0.00000 0.00167 0.00167 1.90102 A20 1.92648 -0.00060 0.00000 -0.00414 -0.00404 1.92244 A21 1.85980 0.00015 0.00000 -0.00056 -0.00056 1.85924 A22 1.97724 0.00004 0.00000 0.00224 0.00207 1.97931 A23 1.90462 0.00038 0.00000 -0.00037 -0.00034 1.90428 A24 1.91810 -0.00036 0.00000 -0.00049 -0.00043 1.91767 A25 1.88220 -0.00010 0.00000 -0.00270 -0.00262 1.87959 A26 1.92057 0.00016 0.00000 0.00235 0.00237 1.92295 A27 1.85681 -0.00013 0.00000 -0.00133 -0.00135 1.85546 A28 2.09566 0.00031 0.00000 -0.00319 -0.00317 2.09249 A29 2.08802 -0.00008 0.00000 0.00353 0.00351 2.09153 A30 1.72370 -0.00098 0.00000 -0.01334 -0.01327 1.71043 A31 2.03103 -0.00014 0.00000 -0.00014 -0.00011 2.03092 A32 1.63909 -0.00001 0.00000 0.01215 0.01204 1.65113 A33 1.69429 0.00080 0.00000 0.00111 0.00112 1.69541 A34 1.54742 -0.00090 0.00000 0.00948 0.00944 1.55687 A35 1.71497 -0.00033 0.00000 0.01212 0.01204 1.72701 A36 1.86749 0.00055 0.00000 0.00399 0.00393 1.87142 A37 1.54957 -0.00021 0.00000 0.00050 0.00052 1.55009 A38 1.76300 -0.00011 0.00000 -0.00871 -0.00868 1.75432 A39 2.19836 -0.00028 0.00000 0.00133 0.00130 2.19966 A40 1.86784 0.00032 0.00000 0.00032 0.00034 1.86819 A41 2.10171 -0.00016 0.00000 0.00013 0.00013 2.10184 A42 1.87892 0.00123 0.00000 0.00061 0.00060 1.87953 A43 1.50690 -0.00040 0.00000 0.00844 0.00843 1.51533 A44 1.77948 -0.00069 0.00000 -0.00546 -0.00545 1.77403 A45 2.20362 -0.00017 0.00000 0.00132 0.00125 2.20487 A46 1.86683 0.00004 0.00000 -0.00032 -0.00034 1.86649 A47 2.10732 0.00005 0.00000 -0.00336 -0.00329 2.10403 A48 1.84850 0.00057 0.00000 -0.00810 -0.00813 1.84037 A49 1.90229 0.00049 0.00000 0.00146 0.00138 1.90367 A50 2.35338 -0.00020 0.00000 -0.00082 -0.00087 2.35251 A51 2.02714 -0.00029 0.00000 -0.00011 -0.00016 2.02698 A52 1.15412 0.00079 0.00000 0.01223 0.01223 1.16635 A53 1.64281 -0.00018 0.00000 -0.00029 -0.00030 1.64251 A54 1.91541 -0.00046 0.00000 -0.01285 -0.01286 1.90255 A55 1.90191 -0.00025 0.00000 0.00014 0.00009 1.90200 A56 2.34840 0.00014 0.00000 0.00139 0.00145 2.34986 A57 2.03280 0.00011 0.00000 -0.00150 -0.00152 2.03128 A58 1.88570 -0.00060 0.00000 -0.00132 -0.00133 1.88438 A59 1.16120 0.00058 0.00000 0.01176 0.01177 1.17296 D1 -0.01038 0.00004 0.00000 0.00759 0.00758 -0.00280 D2 2.95838 -0.00001 0.00000 0.00558 0.00557 2.96395 D3 -2.94887 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0.00250 -0.74268 D22 -2.64646 -0.00005 0.00000 0.00311 0.00316 -2.64331 D23 1.54150 0.00004 0.00000 0.00864 0.00863 1.55013 D24 -2.89059 -0.00025 0.00000 0.00251 0.00254 -2.88805 D25 1.49131 0.00001 0.00000 0.00314 0.00320 1.49451 D26 -0.60391 0.00010 0.00000 0.00867 0.00867 -0.59524 D27 -0.59625 0.00031 0.00000 0.00144 0.00148 -0.59477 D28 2.92794 0.00002 0.00000 0.00407 0.00409 2.93202 D29 1.14253 -0.00039 0.00000 0.00009 0.00006 1.14259 D30 2.71913 0.00036 0.00000 0.00339 0.00343 2.72256 D31 -0.03987 0.00006 0.00000 0.00602 0.00604 -0.03383 D32 -1.82528 -0.00034 0.00000 0.00204 0.00202 -1.82326 D33 0.59509 -0.00006 0.00000 -0.01923 -0.01923 0.57586 D34 -1.50353 -0.00044 0.00000 -0.02265 -0.02264 -1.52617 D35 2.76373 -0.00052 0.00000 -0.02336 -0.02334 2.74039 D36 -2.91506 0.00019 0.00000 -0.02176 -0.02175 -2.93681 D37 1.26950 -0.00020 0.00000 -0.02518 -0.02516 1.24434 D38 -0.74643 -0.00027 0.00000 -0.02589 -0.02586 -0.77229 D39 -1.15827 0.00059 0.00000 -0.01764 -0.01762 -1.17589 D40 3.02628 0.00021 0.00000 -0.02106 -0.02103 3.00526 D41 1.01036 0.00013 0.00000 -0.02177 -0.02173 0.98863 D42 -1.03755 -0.00027 0.00000 0.00631 0.00629 -1.03126 D43 3.02939 -0.00015 0.00000 0.00185 0.00187 3.03127 D44 0.92340 -0.00008 0.00000 0.00381 0.00378 0.92719 D45 1.07103 -0.00021 0.00000 0.00734 0.00731 1.07834 D46 -1.14522 -0.00008 0.00000 0.00288 0.00289 -1.14232 D47 3.03198 -0.00001 0.00000 0.00485 0.00480 3.03679 D48 3.12190 -0.00016 0.00000 0.00672 0.00671 3.12861 D49 0.90566 -0.00004 0.00000 0.00227 0.00229 0.90795 D50 -1.20033 0.00003 0.00000 0.00423 0.00420 -1.19613 D51 -0.03528 0.00021 0.00000 0.02617 0.02619 -0.00909 D52 -2.13237 0.00003 0.00000 0.02839 0.02839 -2.10397 D53 2.12096 0.00017 0.00000 0.03048 0.03046 2.15142 D54 2.04760 0.00036 0.00000 0.02948 0.02952 2.07712 D55 -0.04948 0.00019 0.00000 0.03171 0.03172 -0.01776 D56 -2.07934 0.00032 0.00000 0.03380 0.03379 -2.04556 D57 -2.20043 0.00032 0.00000 0.02744 0.02752 -2.17291 D58 1.98567 0.00015 0.00000 0.02967 0.02973 2.01540 D59 -0.04419 0.00029 0.00000 0.03176 0.03179 -0.01240 D60 -0.61616 0.00003 0.00000 0.01702 0.01711 -0.59904 D61 1.58403 0.00016 0.00000 0.01562 0.01565 1.59967 D62 -2.63956 0.00018 0.00000 0.01508 0.01516 -2.62441 D63 -0.54205 -0.00016 0.00000 -0.01927 -0.01925 -0.56130 D64 2.98986 -0.00039 0.00000 -0.02067 -0.02068 2.96918 D65 1.24648 -0.00126 0.00000 -0.02815 -0.02814 1.21834 D66 1.56775 0.00028 0.00000 -0.02019 -0.02018 1.54757 D67 -1.18353 0.00005 0.00000 -0.02159 -0.02161 -1.20514 D68 -2.92690 -0.00082 0.00000 -0.02907 -0.02907 -2.95597 D69 -2.69693 0.00016 0.00000 -0.02202 -0.02199 -2.71892 D70 0.83498 -0.00007 0.00000 -0.02342 -0.02342 0.81156 D71 -0.90840 -0.00094 0.00000 -0.03091 -0.03088 -0.93928 D72 0.96242 0.00068 0.00000 0.01158 0.01158 0.97401 D73 -3.09687 0.00041 0.00000 0.01401 0.01399 -3.08288 D74 -0.98879 0.00019 0.00000 0.01346 0.01346 -0.97533 D75 -1.15375 0.00053 0.00000 0.01447 0.01457 -1.13918 D76 1.07014 0.00027 0.00000 0.01690 0.01697 1.08712 D77 -3.10496 0.00005 0.00000 0.01635 0.01644 -3.08852 D78 3.08391 0.00056 0.00000 0.01234 0.01236 3.09627 D79 -0.97539 0.00030 0.00000 0.01477 0.01477 -0.96062 D80 1.13269 0.00008 0.00000 0.01421 0.01423 1.14693 D81 -0.52988 0.00016 0.00000 0.00459 0.00458 -0.52529 D82 -0.35771 -0.00045 0.00000 -0.01268 -0.01273 -0.37044 D83 0.04128 -0.00046 0.00000 -0.00940 -0.00941 0.03187 D84 1.76297 -0.00009 0.00000 0.00274 0.00271 1.76568 D85 -1.85986 -0.00023 0.00000 -0.00333 -0.00334 -1.86320 D86 -1.72510 -0.00049 0.00000 -0.01387 -0.01385 -1.73895 D87 -0.00341 -0.00012 0.00000 -0.00173 -0.00173 -0.00514 D88 2.65695 -0.00026 0.00000 -0.00779 -0.00778 2.64917 D89 1.91937 -0.00023 0.00000 -0.01742 -0.01740 1.90197 D90 -2.64212 0.00014 0.00000 -0.00528 -0.00528 -2.64740 D91 0.01823 0.00001 0.00000 -0.01134 -0.01133 0.00690 D92 1.93793 0.00047 0.00000 0.00411 0.00406 1.94199 D93 -1.21746 0.00022 0.00000 0.00742 0.00737 -1.21009 D94 -1.51481 -0.00040 0.00000 -0.00101 -0.00102 -1.51583 D95 -0.01301 -0.00019 0.00000 0.00317 0.00316 -0.00985 D96 3.11478 -0.00044 0.00000 0.00648 0.00647 3.12126 D97 2.09623 -0.00010 0.00000 -0.00473 -0.00473 2.09150 D98 -2.68515 0.00011 0.00000 -0.00055 -0.00055 -2.68570 D99 0.44264 -0.00014 0.00000 0.00276 0.00276 0.44540 D100 -1.22530 -0.00050 0.00000 -0.00221 -0.00221 -1.22750 D101 2.45745 -0.00033 0.00000 0.00363 0.00364 2.46108 D102 -1.98783 -0.00090 0.00000 0.01772 0.01773 -1.97009 D103 1.18546 -0.00105 0.00000 -0.00499 -0.00498 1.18047 D104 -0.01783 0.00018 0.00000 0.01599 0.01599 -0.00183 D105 -3.12773 0.00003 0.00000 -0.00673 -0.00672 -3.13445 D106 2.67454 -0.00002 0.00000 0.01182 0.01181 2.68635 D107 -0.43536 -0.00017 0.00000 -0.01090 -0.01091 -0.44626 D108 0.00962 -0.00030 0.00000 -0.01398 -0.01399 -0.00436 D109 3.12618 -0.00019 0.00000 0.00395 0.00395 3.13013 D110 1.15638 0.00110 0.00000 0.01974 0.01975 1.17612 D111 0.00177 0.00031 0.00000 0.00689 0.00690 0.00867 D112 -3.12884 0.00050 0.00000 0.00424 0.00424 -3.12459 D113 0.20000 -0.00001 0.00000 -0.00041 -0.00039 0.19961 D114 1.51807 0.00070 0.00000 0.00510 0.00506 1.52313 D115 -1.63810 0.00043 0.00000 0.00861 0.00857 -1.62954 Item Value Threshold Converged? Maximum Force 0.004475 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.059986 0.001800 NO RMS Displacement 0.013125 0.001200 NO Predicted change in Energy=-2.881564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892424 0.484267 -0.109388 2 6 0 -0.473277 0.390722 -1.440587 3 6 0 0.612237 -0.433057 -1.728839 4 6 0 1.722520 -0.570671 -0.743392 5 6 0 1.264801 -0.477025 0.707185 6 6 0 -0.203537 -0.253663 0.852245 7 1 0 -1.849221 0.968614 0.138698 8 1 0 -1.086065 0.819755 -2.247937 9 1 0 -0.614581 -0.345864 1.871430 10 1 0 0.850180 -0.690351 -2.773827 11 1 0 1.792670 0.383610 1.205364 12 1 0 1.572805 -1.401165 1.264935 13 1 0 2.457783 0.257818 -0.948638 14 1 0 2.271665 -1.534358 -0.913986 15 6 0 -0.747295 -2.224872 0.164467 16 6 0 -0.358726 -2.317274 -1.185978 17 1 0 -0.210206 -2.646235 1.018506 18 1 0 0.533810 -2.817527 -1.570130 19 6 0 -1.603590 -2.259422 -2.000547 20 6 0 -2.234189 -2.119622 0.184968 21 8 0 -2.712633 -2.136793 -1.138900 22 8 0 -3.075921 -2.035872 1.064847 23 8 0 -1.852511 -2.301833 -3.194451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398758 0.000000 3 C 2.393346 1.392854 0.000000 4 C 2.890118 2.496373 1.490896 0.000000 5 C 2.498899 2.896001 2.522298 1.523958 0.000000 6 C 1.394218 2.396887 2.712870 2.521159 1.492297 7 H 1.100727 2.172860 3.392809 3.988083 3.479969 8 H 2.173348 1.100633 2.173299 3.476361 3.992613 9 H 2.165630 3.395877 3.804553 3.514238 2.214666 10 H 3.393468 2.167438 1.102187 2.213135 3.512102 11 H 2.991394 3.483622 3.266484 2.170996 1.125842 12 H 3.394255 3.836295 3.289773 2.178420 1.122491 13 H 3.461142 2.975027 2.119448 1.126558 2.169090 14 H 3.838448 3.393811 2.151872 1.122211 2.181725 15 C 2.726810 3.081008 2.939989 3.108146 2.719934 16 C 3.048362 2.722350 2.188091 2.752833 3.099423 17 H 3.396706 3.916561 3.622496 3.338814 2.641598 18 H 3.881978 3.365096 2.391033 2.672993 3.346410 19 C 3.407355 2.935035 2.884324 3.936410 4.328559 20 C 2.944014 3.470600 3.822211 4.349327 3.900483 21 O 3.353060 3.390290 3.782262 4.720143 4.688587 22 O 3.535193 4.351932 4.896551 5.333064 4.625991 23 O 4.266349 3.496882 3.422766 4.667490 5.316984 6 7 8 9 10 6 C 0.000000 7 H 2.170573 0.000000 8 H 3.397383 2.510098 0.000000 9 H 1.102813 2.500910 4.306989 0.000000 10 H 3.801238 4.303688 2.511179 4.882889 0.000000 11 H 2.125006 3.839710 4.516927 2.602044 4.227959 12 H 2.154638 4.312136 4.933796 2.503228 4.164018 13 H 3.253831 4.498645 3.816124 4.213863 2.610503 14 H 3.299451 4.935050 4.312264 4.183477 2.488368 15 C 2.157400 3.378351 3.899257 2.542048 3.679708 16 C 2.904639 3.843618 3.390830 3.646871 2.574800 17 H 2.398351 4.065411 4.842506 2.486505 4.396782 18 H 3.603468 4.788925 4.038965 4.390018 2.464519 19 C 3.757877 3.880325 3.132150 4.430807 3.013459 20 C 2.837360 3.112482 3.984614 2.934877 4.506730 21 O 3.715697 3.467173 3.552022 4.083055 4.178375 22 O 3.387043 3.374831 4.805067 3.092717 5.653327 23 O 4.825957 4.669659 3.350767 5.569689 3.174640 11 12 13 14 15 11 H 0.000000 12 H 1.799253 0.000000 13 H 2.257859 2.904362 0.000000 14 H 2.898221 2.292127 1.802148 0.000000 15 C 3.786696 2.696736 4.204197 3.279328 0.000000 16 C 4.200214 3.252237 3.823631 2.757879 1.408270 17 H 3.636810 2.188619 4.406966 3.336238 1.093341 18 H 4.419884 3.335144 3.680445 2.257695 2.236358 19 C 5.366383 4.635673 4.892623 4.089491 2.328458 20 C 4.850049 4.021904 5.380695 4.674715 1.490755 21 O 5.669724 4.968355 5.701190 5.025609 2.359889 22 O 5.438457 4.696120 6.319574 5.723983 2.503778 23 O 6.313266 5.694745 5.493098 4.774764 3.536913 16 17 18 19 20 16 C 0.000000 17 H 2.233836 0.000000 18 H 1.092908 2.698877 0.000000 19 C 1.488810 3.347510 2.250604 0.000000 20 C 2.331506 2.251358 3.351009 2.278964 0.000000 21 O 2.361285 3.343064 3.344960 1.409770 1.407775 22 O 3.539569 2.930361 4.536987 3.407987 1.220538 23 O 2.503117 4.534841 2.932386 1.220314 3.405782 21 22 23 21 O 0.000000 22 O 2.235769 0.000000 23 O 2.234353 4.439491 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 -0.863271 0.657024 1.460791 2 6 0 -0.909411 -0.740559 1.426762 3 6 0 -1.365236 -1.352391 0.261460 4 6 0 -2.432119 -0.700941 -0.551033 5 6 0 -2.376916 0.821715 -0.520686 6 6 0 -1.272186 1.358087 0.327149 7 1 0 -0.340968 1.175524 2.279300 8 1 0 -0.442898 -1.332004 2.229227 9 1 0 -1.079641 2.441418 0.252869 10 1 0 -1.233540 -2.437166 0.117469 11 1 0 -3.347183 1.217534 -0.109065 12 1 0 -2.291612 1.221383 -1.566140 13 1 0 -3.423366 -1.038880 -0.135872 14 1 0 -2.387807 -1.068295 -1.610488 15 6 0 0.297220 0.714766 -1.006073 16 6 0 0.280212 -0.693318 -1.021453 17 1 0 -0.118179 1.371401 -1.775274 18 1 0 -0.152963 -1.327145 -1.799316 19 6 0 1.466738 -1.150012 -0.246765 20 6 0 1.500555 1.128635 -0.229512 21 8 0 2.175489 -0.023171 0.217295 22 8 0 1.998501 2.200948 0.073654 23 8 0 1.934090 -2.238003 0.048233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2563498 0.8458508 0.6443056 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 467.6462642518 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.003707 -0.001900 -0.003897 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) = -0.512945056988E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 0.000062011 -0.003692579 0.001847352 2 6 0.001454468 -0.002586703 -0.000104877 3 6 -0.001158405 0.002398730 0.000401650 4 6 -0.001200430 -0.000038398 -0.000173141 5 6 -0.000953210 -0.000144166 -0.000685390 6 6 0.000555880 0.003118509 -0.000178077 7 1 0.000583219 0.001061560 -0.000056032 8 1 0.000064407 -0.000107404 0.000119831 9 1 0.000432195 0.000229312 -0.000124210 10 1 0.000063454 0.000362880 0.000154786 11 1 -0.000299610 0.000179588 -0.000145177 12 1 -0.000080628 0.000104796 0.000076932 13 1 -0.000032291 -0.000299482 -0.000148841 14 1 -0.000172267 -0.000054073 0.000295684 15 6 -0.000095571 -0.001348306 -0.003148261 16 6 -0.000580898 -0.001237798 0.002305334 17 1 -0.000207441 0.000316785 0.000053276 18 1 -0.000111322 0.000177910 0.000121204 19 6 0.000466585 0.001025848 0.000001077 20 6 0.001166860 0.000664005 0.000239059 21 8 0.000022329 0.000029249 -0.000289599 22 8 0.000090217 0.000019011 -0.000295307 23 8 -0.000069553 -0.000179274 -0.000267272 ------------------------------------------------------------------- Cartesian Forces: Max 0.003692579 RMS 0.001013851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002617894 RMS 0.000383658 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 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03742 -0.00087 0.00856 0.01234 0.01563 Eigenvalues --- 0.01923 0.02265 0.02453 0.02833 0.02980 Eigenvalues --- 0.03055 0.03119 0.03232 0.03647 0.03750 Eigenvalues --- 0.04246 0.04599 0.04622 0.05215 0.05411 Eigenvalues --- 0.05722 0.06145 0.06251 0.06487 0.07214 Eigenvalues --- 0.07349 0.07516 0.08407 0.08657 0.08703 Eigenvalues --- 0.10076 0.10302 0.10746 0.10977 0.12545 Eigenvalues --- 0.13603 0.14720 0.15631 0.17725 0.22422 Eigenvalues --- 0.23858 0.24953 0.26999 0.30210 0.30548 Eigenvalues --- 0.31291 0.31328 0.31433 0.31438 0.32090 Eigenvalues --- 0.32280 0.32684 0.32698 0.32759 0.33570 Eigenvalues --- 0.34024 0.34414 0.36910 0.40238 0.41744 Eigenvalues --- 0.46942 0.86086 0.975631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 R4 D88 D97 1 0.45430 0.42259 0.23394 0.16055 -0.14866 D90 D70 D98 D10 D107 1 -0.14684 -0.14487 -0.13137 -0.12987 0.12917 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02982 0.05829 0.00142 -0.03742 2 R2 0.05069 -0.10230 -0.00077 -0.00087 3 R3 -0.00532 -0.00324 -0.00065 0.00856 4 R4 0.18374 0.23394 -0.00036 0.01234 5 R5 0.04582 -0.11073 0.00003 0.01563 6 R6 -0.00243 0.00042 -0.00011 0.01923 7 R7 0.01764 -0.03536 -0.00028 0.02265 8 R8 0.00615 -0.00530 -0.00048 0.02453 9 R9 -0.23004 0.45430 -0.00026 0.02833 10 R10 0.00305 -0.01634 0.00014 0.02980 11 R11 -0.00221 -0.00561 -0.00007 0.03055 12 R12 -0.00194 -0.00383 0.00002 0.03119 13 R13 0.01899 -0.03026 0.00005 0.03232 14 R14 -0.00244 0.00017 0.00024 0.03647 15 R15 -0.00133 -0.00248 -0.00023 0.03750 16 R16 0.00601 -0.00563 0.00039 0.04246 17 R17 -0.25041 0.42259 -0.00047 0.04599 18 R18 0.43109 -0.00488 0.00020 0.04622 19 R19 0.15772 0.05833 -0.00039 0.05215 20 R20 0.06156 -0.12224 -0.00029 0.05411 21 R21 0.01215 -0.01444 -0.00059 0.05722 22 R22 0.00330 -0.04266 0.00108 0.06145 23 R23 0.00771 -0.00991 -0.00005 0.06251 24 R24 0.00334 -0.03615 0.00023 0.06487 25 R25 0.00039 -0.00901 -0.00007 0.07214 26 R26 0.00108 -0.00658 0.00018 0.07349 27 R27 -0.00066 -0.01125 -0.00072 0.07516 28 R28 0.00041 -0.00460 -0.00066 0.08407 29 A1 -0.01378 0.01980 0.00048 0.08657 30 A2 0.02865 -0.02435 -0.00026 0.08703 31 A3 0.00200 -0.00113 -0.00007 0.10076 32 A4 -0.01087 -0.00823 0.00002 0.10302 33 A5 -0.07975 0.02674 0.00001 0.10746 34 A6 0.08788 -0.08192 0.00017 0.10977 35 A7 -0.01647 0.01286 -0.00024 0.12545 36 A8 0.02406 -0.01797 0.00072 0.13603 37 A9 -0.00424 -0.00046 0.00004 0.14720 38 A10 -0.03987 0.01442 -0.00008 0.15631 39 A11 -0.01330 0.01310 0.00065 0.17725 40 A12 0.05522 -0.03580 0.00039 0.22422 41 A13 -0.00095 0.02777 -0.00051 0.23858 42 A14 0.05441 -0.03786 0.00004 0.24953 43 A15 0.03466 -0.07442 -0.00003 0.26999 44 A16 -0.01826 0.01662 -0.00035 0.30210 45 A17 0.00686 -0.00508 -0.00107 0.30548 46 A18 -0.00067 0.00960 -0.00005 0.31291 47 A19 0.00270 -0.01612 0.00012 0.31328 48 A20 0.01044 -0.00375 -0.00013 0.31433 49 A21 -0.00006 -0.00290 0.00003 0.31438 50 A22 -0.00982 0.01298 -0.00016 0.32090 51 A23 0.00055 -0.00533 0.00012 0.32280 52 A24 0.00459 0.01228 -0.00008 0.32684 53 A25 0.00415 -0.02401 -0.00004 0.32698 54 A26 -0.00307 0.01568 0.00060 0.32759 55 A27 0.00454 -0.01446 -0.00020 0.33570 56 A28 -0.03981 -0.00198 0.00010 0.34024 57 A29 -0.01370 0.03751 -0.00076 0.34414 58 A30 0.07093 -0.01594 -0.00286 0.36910 59 A31 0.00029 0.01867 0.00231 0.40238 60 A32 0.04942 -0.01530 0.00059 0.41744 61 A33 0.01503 -0.10888 -0.00219 0.46942 62 A34 -0.07695 0.07810 -0.00020 0.86086 63 A35 -0.06029 0.03621 0.00020 0.97563 64 A36 -0.01328 -0.02872 0.000001000.00000 65 A37 0.08223 -0.08179 0.000001000.00000 66 A38 0.08361 -0.03529 0.000001000.00000 67 A39 -0.04255 0.02628 0.000001000.00000 68 A40 -0.00657 0.03216 0.000001000.00000 69 A41 -0.02853 0.01650 0.000001000.00000 70 A42 0.02042 0.00098 0.000001000.00000 71 A43 0.06467 -0.09848 0.000001000.00000 72 A44 0.06763 -0.03410 0.000001000.00000 73 A45 -0.04430 0.03367 0.000001000.00000 74 A46 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0.000001000.00000 145 D58 -0.02643 0.02912 0.000001000.00000 146 D59 -0.03480 0.04265 0.000001000.00000 147 D60 -0.01753 -0.03546 0.000001000.00000 148 D61 -0.03397 -0.00991 0.000001000.00000 149 D62 -0.02525 -0.03275 0.000001000.00000 150 D63 -0.09764 0.04868 0.000001000.00000 151 D64 0.04983 -0.10732 0.000001000.00000 152 D65 0.00719 0.02035 0.000001000.00000 153 D66 -0.10025 0.03347 0.000001000.00000 154 D67 0.04722 -0.12253 0.000001000.00000 155 D68 0.00458 0.00514 0.000001000.00000 156 D69 -0.09415 0.01113 0.000001000.00000 157 D70 0.05332 -0.14487 0.000001000.00000 158 D71 0.01068 -0.01720 0.000001000.00000 159 D72 -0.00861 -0.01154 0.000001000.00000 160 D73 -0.02604 -0.02025 0.000001000.00000 161 D74 -0.03119 -0.02312 0.000001000.00000 162 D75 0.00904 -0.00341 0.000001000.00000 163 D76 -0.00839 -0.01212 0.000001000.00000 164 D77 -0.01354 -0.01498 0.000001000.00000 165 D78 -0.00261 -0.00274 0.000001000.00000 166 D79 -0.02004 -0.01145 0.000001000.00000 167 D80 -0.02519 -0.01432 0.000001000.00000 168 D81 0.06768 -0.05347 0.000001000.00000 169 D82 0.11252 -0.07896 0.000001000.00000 170 D83 -0.00428 0.00552 0.000001000.00000 171 D84 0.07758 -0.10858 0.000001000.00000 172 D85 -0.08436 0.04160 0.000001000.00000 173 D86 -0.08246 0.12447 0.000001000.00000 174 D87 -0.00059 0.01037 0.000001000.00000 175 D88 -0.16254 0.16055 0.000001000.00000 176 D89 0.08164 -0.03274 0.000001000.00000 177 D90 0.16351 -0.14684 0.000001000.00000 178 D91 0.00156 0.00334 0.000001000.00000 179 D92 0.01967 -0.01711 0.000001000.00000 180 D93 0.01737 0.00675 0.000001000.00000 181 D94 -0.00432 0.00094 0.000001000.00000 182 D95 0.00250 0.01823 0.000001000.00000 183 D96 0.00020 0.04209 0.000001000.00000 184 D97 0.15403 -0.14866 0.000001000.00000 185 D98 0.16085 -0.13137 0.000001000.00000 186 D99 0.15855 -0.10752 0.000001000.00000 187 D100 -0.11293 0.06806 0.000001000.00000 188 D101 0.06859 -0.09475 0.000001000.00000 189 D102 -0.05159 -0.01235 0.000001000.00000 190 D103 -0.04516 -0.00103 0.000001000.00000 191 D104 -0.00516 -0.02376 0.000001000.00000 192 D105 0.00127 -0.01244 0.000001000.00000 193 D106 -0.16446 0.11785 0.000001000.00000 194 D107 -0.15804 0.12917 0.000001000.00000 195 D108 0.00672 0.03527 0.000001000.00000 196 D109 0.00168 0.02648 0.000001000.00000 197 D110 -0.07030 -0.00521 0.000001000.00000 198 D111 -0.00565 -0.03338 0.000001000.00000 199 D112 -0.00390 -0.05263 0.000001000.00000 200 D113 -0.02792 0.00742 0.000001000.00000 201 D114 -0.08507 0.01100 0.000001000.00000 202 D115 -0.08744 0.03619 0.000001000.00000 RFO step: Lambda0=5.363399698D-05 Lambda=-1.37359169D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.02737658 RMS(Int)= 0.00208963 Iteration 2 RMS(Cart)= 0.00153335 RMS(Int)= 0.00016540 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00016539 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64327 0.00002 0.00000 -0.01213 -0.01216 2.63111 R2 2.63469 -0.00231 0.00000 -0.00869 -0.00864 2.62605 R3 2.08007 -0.00008 0.00000 -0.00115 -0.00114 2.07893 R4 5.56338 -0.00074 0.00000 -0.13379 -0.13375 5.42963 R5 2.63211 -0.00262 0.00000 -0.00815 -0.00821 2.62390 R6 2.07989 -0.00017 0.00000 -0.00204 -0.00204 2.07785 R7 2.81739 -0.00102 0.00000 -0.00863 -0.00887 2.80852 R8 2.08283 -0.00022 0.00000 -0.00159 -0.00159 2.08124 R9 4.13489 0.00008 0.00000 -0.04529 -0.04510 4.08979 R10 2.87986 -0.00081 0.00000 -0.00502 -0.00483 2.87503 R11 2.12889 -0.00021 0.00000 -0.00220 -0.00220 2.12669 R12 2.12067 0.00000 0.00000 0.00012 0.00012 2.12079 R13 2.82003 -0.00170 0.00000 -0.01249 -0.01251 2.80752 R14 2.12753 -0.00007 0.00000 -0.00014 -0.00014 2.12740 R15 2.12120 -0.00007 0.00000 -0.00141 -0.00141 2.11979 R16 2.08402 -0.00030 0.00000 -0.00241 -0.00241 2.08160 R17 4.07690 0.00120 0.00000 -0.00473 -0.00489 4.07200 R18 6.37751 -0.00021 0.00000 -0.23361 -0.23371 6.14380 R19 4.26643 -0.00015 0.00000 -0.07174 -0.07151 4.19491 R20 2.66124 -0.00178 0.00000 0.00808 0.00784 2.66908 R21 2.06612 -0.00018 0.00000 0.00030 0.00030 2.06641 R22 2.81712 -0.00057 0.00000 0.00500 0.00499 2.82211 R23 2.06530 -0.00032 0.00000 0.00036 0.00029 2.06559 R24 2.81344 -0.00032 0.00000 0.00848 0.00849 2.82193 R25 2.66408 -0.00044 0.00000 0.00279 0.00288 2.66696 R26 2.30606 0.00028 0.00000 0.00277 0.00277 2.30883 R27 2.66031 0.00015 0.00000 0.00647 0.00652 2.66683 R28 2.30648 -0.00009 0.00000 0.00171 0.00170 2.30819 A1 2.06344 0.00003 0.00000 -0.00205 -0.00218 2.06126 A2 2.09948 -0.00014 0.00000 0.00191 0.00187 2.10135 A3 1.74424 -0.00037 0.00000 -0.00241 -0.00241 1.74183 A4 2.10242 0.00019 0.00000 0.00175 0.00189 2.10431 A5 1.25360 0.00054 0.00000 0.02790 0.02785 1.28146 A6 1.54128 0.00026 0.00000 -0.01714 -0.01704 1.52424 A7 2.06014 0.00026 0.00000 0.00496 0.00481 2.06494 A8 2.10041 -0.00012 0.00000 -0.00117 -0.00107 2.09934 A9 2.10906 -0.00010 0.00000 -0.00398 -0.00392 2.10514 A10 2.09230 -0.00017 0.00000 0.00451 0.00446 2.09676 A11 2.09731 0.00018 0.00000 -0.00484 -0.00488 2.09243 A12 1.68315 -0.00002 0.00000 0.00138 0.00155 1.68470 A13 2.03125 0.00001 0.00000 -0.00380 -0.00374 2.02751 A14 1.65790 0.00000 0.00000 -0.00167 -0.00205 1.65585 A15 1.70117 -0.00003 0.00000 0.01145 0.01161 1.71277 A16 1.98210 0.00001 0.00000 -0.00134 -0.00180 1.98030 A17 1.87312 -0.00008 0.00000 0.00336 0.00370 1.87682 A18 1.92112 0.00022 0.00000 0.00121 0.00082 1.92194 A19 1.90102 -0.00002 0.00000 0.00362 0.00356 1.90458 A20 1.92244 -0.00011 0.00000 -0.00342 -0.00276 1.91968 A21 1.85924 -0.00002 0.00000 -0.00335 -0.00345 1.85579 A22 1.97931 0.00009 0.00000 0.00164 0.00095 1.98026 A23 1.90428 0.00000 0.00000 -0.00196 -0.00188 1.90240 A24 1.91767 0.00008 0.00000 0.00515 0.00545 1.92312 A25 1.87959 -0.00023 0.00000 -0.00911 -0.00883 1.87076 A26 1.92295 -0.00004 0.00000 -0.00155 -0.00143 1.92151 A27 1.85546 0.00009 0.00000 0.00582 0.00570 1.86116 A28 2.09249 -0.00001 0.00000 -0.00464 -0.00465 2.08783 A29 2.09153 0.00011 0.00000 0.00406 0.00400 2.09552 A30 1.71043 -0.00028 0.00000 -0.02257 -0.02232 1.68811 A31 2.03092 -0.00010 0.00000 -0.00010 0.00002 2.03095 A32 1.65113 -0.00003 0.00000 0.02115 0.02079 1.67192 A33 1.69541 0.00031 0.00000 0.00400 0.00398 1.69939 A34 1.55687 -0.00027 0.00000 0.02119 0.02116 1.57803 A35 1.72701 0.00000 0.00000 0.03256 0.03224 1.75925 A36 1.87142 -0.00004 0.00000 0.00869 0.00845 1.87987 A37 1.55009 0.00009 0.00000 -0.00115 -0.00103 1.54906 A38 1.75432 -0.00014 0.00000 -0.02212 -0.02205 1.73227 A39 2.19966 -0.00001 0.00000 0.00332 0.00314 2.20279 A40 1.86819 0.00014 0.00000 -0.00216 -0.00200 1.86618 A41 2.10184 -0.00009 0.00000 0.00564 0.00558 2.10742 A42 1.87953 -0.00001 0.00000 -0.00987 -0.00984 1.86968 A43 1.51533 0.00017 0.00000 0.02528 0.02532 1.54065 A44 1.77403 -0.00051 0.00000 -0.01494 -0.01498 1.75905 A45 2.20487 -0.00005 0.00000 0.00030 0.00001 2.20488 A46 1.86649 0.00039 0.00000 0.00221 0.00214 1.86863 A47 2.10403 -0.00021 0.00000 -0.00450 -0.00417 2.09986 A48 1.84037 -0.00018 0.00000 -0.02615 -0.02636 1.81401 A49 1.90367 -0.00020 0.00000 -0.00306 -0.00310 1.90057 A50 2.35251 0.00010 0.00000 -0.00085 -0.00084 2.35167 A51 2.02698 0.00010 0.00000 0.00395 0.00396 2.03094 A52 1.16635 -0.00010 0.00000 0.02109 0.02102 1.18737 A53 1.64251 0.00009 0.00000 0.00272 0.00274 1.64525 A54 1.90255 -0.00001 0.00000 -0.03021 -0.03020 1.87235 A55 1.90200 -0.00009 0.00000 0.00021 0.00006 1.90206 A56 2.34986 0.00022 0.00000 0.00095 0.00118 2.35104 A57 2.03128 -0.00013 0.00000 -0.00105 -0.00120 2.03009 A58 1.88438 -0.00024 0.00000 0.00288 0.00289 1.88727 A59 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-2.99697 D37 1.24434 -0.00012 0.00000 -0.06620 -0.06606 1.17827 D38 -0.77229 -0.00017 0.00000 -0.06472 -0.06446 -0.83675 D39 -1.17589 -0.00023 0.00000 -0.04879 -0.04879 -1.22469 D40 3.00526 -0.00015 0.00000 -0.05482 -0.05470 2.95055 D41 0.98863 -0.00019 0.00000 -0.05334 -0.05310 0.93553 D42 -1.03126 0.00017 0.00000 0.00905 0.00899 -1.02227 D43 3.03127 0.00017 0.00000 0.00138 0.00164 3.03291 D44 0.92719 0.00037 0.00000 0.00162 0.00173 0.92891 D45 1.07834 -0.00001 0.00000 0.01359 0.01342 1.09176 D46 -1.14232 -0.00001 0.00000 0.00592 0.00608 -1.13625 D47 3.03679 0.00020 0.00000 0.00615 0.00616 3.04295 D48 3.12861 0.00000 0.00000 0.01129 0.01114 3.13975 D49 0.90795 -0.00001 0.00000 0.00362 0.00379 0.91175 D50 -1.19613 0.00020 0.00000 0.00385 0.00388 -1.19225 D51 -0.00909 0.00002 0.00000 0.06018 0.06013 0.05104 D52 -2.10397 0.00024 0.00000 0.07204 0.07201 -2.03197 D53 2.15142 0.00009 0.00000 0.06326 0.06313 2.21454 D54 2.07712 -0.00009 0.00000 0.06609 0.06615 2.14326 D55 -0.01776 0.00014 0.00000 0.07795 0.07802 0.06026 D56 -2.04556 -0.00002 0.00000 0.06918 0.06914 -1.97642 D57 -2.17291 -0.00019 0.00000 0.06222 0.06249 -2.11041 D58 2.01540 0.00004 0.00000 0.07408 0.07437 2.08977 D59 -0.01240 -0.00012 0.00000 0.06530 0.06549 0.05309 D60 -0.59904 0.00005 0.00000 0.04139 0.04207 -0.55697 D61 1.59967 0.00013 0.00000 0.03808 0.03837 1.63805 D62 -2.62441 0.00004 0.00000 0.03865 0.03919 -2.58522 D63 -0.56130 0.00018 0.00000 -0.04179 -0.04166 -0.60295 D64 2.96918 0.00014 0.00000 -0.04092 -0.04089 2.92829 D65 1.21834 -0.00017 0.00000 -0.05639 -0.05624 1.16210 D66 1.54757 0.00008 0.00000 -0.04955 -0.04951 1.49806 D67 -1.20514 0.00005 0.00000 -0.04868 -0.04875 -1.25388 D68 -2.95597 -0.00027 0.00000 -0.06415 -0.06410 -3.02007 D69 -2.71892 0.00004 0.00000 -0.04855 -0.04841 -2.76733 D70 0.81156 0.00000 0.00000 -0.04768 -0.04764 0.76391 D71 -0.93928 -0.00031 0.00000 -0.06315 -0.06300 -1.00228 D72 0.97401 0.00001 0.00000 0.01561 0.01570 0.98971 D73 -3.08288 0.00001 0.00000 0.02056 0.02050 -3.06239 D74 -0.97533 -0.00008 0.00000 0.02418 0.02423 -0.95110 D75 -1.13918 0.00007 0.00000 0.01990 0.02030 -1.11888 D76 1.08712 0.00008 0.00000 0.02486 0.02510 1.11221 D77 -3.08852 -0.00001 0.00000 0.02847 0.02883 -3.05969 D78 3.09627 0.00013 0.00000 0.01552 0.01564 3.11191 D79 -0.96062 0.00014 0.00000 0.02047 0.02044 -0.94019 D80 1.14693 0.00005 0.00000 0.02409 0.02417 1.17110 D81 -0.52529 -0.00004 0.00000 0.00434 0.00427 -0.52102 D82 -0.37044 -0.00014 0.00000 -0.02795 -0.02816 -0.39859 D83 0.03187 -0.00013 0.00000 -0.01134 -0.01135 0.02052 D84 1.76568 0.00006 0.00000 0.01424 0.01417 1.77986 D85 -1.86320 0.00029 0.00000 0.00885 0.00884 -1.85436 D86 -1.73895 -0.00020 0.00000 -0.01836 -0.01831 -1.75726 D87 -0.00514 -0.00002 0.00000 0.00722 0.00721 0.00207 D88 2.64917 0.00021 0.00000 0.00183 0.00187 2.65104 D89 1.90197 -0.00025 0.00000 -0.03355 -0.03354 1.86842 D90 -2.64740 -0.00006 0.00000 -0.00796 -0.00802 -2.65543 D91 0.00690 0.00017 0.00000 -0.01335 -0.01336 -0.00646 D92 1.94199 -0.00017 0.00000 0.01020 0.01010 1.95209 D93 -1.21009 -0.00010 0.00000 0.02323 0.02316 -1.18693 D94 -1.51583 -0.00023 0.00000 -0.00056 -0.00057 -1.51640 D95 -0.00985 -0.00011 0.00000 0.01033 0.01030 0.00045 D96 3.12126 -0.00005 0.00000 0.02336 0.02336 -3.13857 D97 2.09150 -0.00029 0.00000 -0.01410 -0.01413 2.07737 D98 -2.68570 -0.00018 0.00000 -0.00321 -0.00326 -2.68896 D99 0.44540 -0.00011 0.00000 0.00982 0.00981 0.45520 D100 -1.22750 -0.00022 0.00000 0.00314 0.00317 -1.22434 D101 2.46108 -0.00063 0.00000 0.00730 0.00739 2.46847 D102 -1.97009 -0.00008 0.00000 0.02860 0.02856 -1.94153 D103 1.18047 0.00007 0.00000 0.02196 0.02195 1.20242 D104 -0.00183 -0.00017 0.00000 0.01227 0.01230 0.01046 D105 -3.13445 -0.00003 0.00000 0.00562 0.00568 -3.12877 D106 2.68635 0.00008 0.00000 0.00871 0.00860 2.69495 D107 -0.44626 0.00023 0.00000 0.00207 0.00199 -0.44428 D108 -0.00436 0.00010 0.00000 -0.00577 -0.00581 -0.01017 D109 3.13013 -0.00001 0.00000 -0.00054 -0.00058 3.12955 D110 1.17612 -0.00006 0.00000 0.02071 0.02068 1.19680 D111 0.00867 0.00000 0.00000 -0.00256 -0.00253 0.00614 D112 -3.12459 -0.00005 0.00000 -0.01293 -0.01290 -3.13749 D113 0.19961 0.00003 0.00000 0.00119 0.00133 0.20094 D114 1.52313 -0.00009 0.00000 0.00288 0.00276 1.52589 D115 -1.62954 -0.00001 0.00000 0.01664 0.01655 -1.61298 Item Value Threshold Converged? Maximum Force 0.002618 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.126955 0.001800 NO RMS Displacement 0.028067 0.001200 NO Predicted change in Energy=-4.838584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905031 0.450273 -0.090273 2 6 0 -0.488848 0.366444 -1.416292 3 6 0 0.597893 -0.444405 -1.715421 4 6 0 1.710901 -0.589762 -0.741313 5 6 0 1.269210 -0.452353 0.708063 6 6 0 -0.196749 -0.268957 0.864797 7 1 0 -1.867823 0.918714 0.162447 8 1 0 -1.106420 0.793909 -2.219344 9 1 0 -0.596246 -0.372396 1.886112 10 1 0 0.838007 -0.675079 -2.765226 11 1 0 1.767533 0.450792 1.159019 12 1 0 1.612464 -1.339174 1.303073 13 1 0 2.470223 0.208023 -0.972571 14 1 0 2.230297 -1.573053 -0.892522 15 6 0 -0.738361 -2.230541 0.156236 16 6 0 -0.346047 -2.321806 -1.197529 17 1 0 -0.210115 -2.659482 1.012217 18 1 0 0.539172 -2.834966 -1.582029 19 6 0 -1.589887 -2.245538 -2.020323 20 6 0 -2.224938 -2.088601 0.169439 21 8 0 -2.698647 -2.097113 -1.159877 22 8 0 -3.069082 -1.970797 1.044343 23 8 0 -1.833215 -2.284948 -3.216980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392323 0.000000 3 C 2.387537 1.388509 0.000000 4 C 2.889399 2.491751 1.486204 0.000000 5 C 2.485839 2.876469 2.514757 1.521401 0.000000 6 C 1.389645 2.385880 2.705506 2.514286 1.485677 7 H 1.100124 2.167715 3.385887 3.987424 3.466770 8 H 2.166008 1.099553 2.166112 3.469355 3.970705 9 H 2.162921 3.385748 3.795022 3.503361 2.207741 10 H 3.385258 2.159847 1.101343 2.205776 3.507032 11 H 2.950140 3.424996 3.229836 2.167307 1.125770 12 H 3.388408 3.836611 3.307759 2.179637 1.121745 13 H 3.497067 2.996346 2.117336 1.125394 2.168654 14 H 3.816770 3.380789 2.148431 1.122274 2.177505 15 C 2.697278 3.046216 2.911865 3.081661 2.738029 16 C 3.036923 2.700914 2.164224 2.727480 3.120126 17 H 3.371790 3.889932 3.605475 3.323990 2.674384 18 H 3.886368 3.366499 2.394999 2.668462 3.384423 19 C 3.385487 2.898205 2.850162 3.908026 4.339820 20 C 2.873236 3.399381 3.771531 4.308923 3.895701 21 O 3.293978 3.319348 3.729242 4.678827 4.683836 22 O 3.439774 4.263217 4.836617 5.286214 4.608636 23 O 4.256672 3.475583 3.398906 4.643635 5.328171 6 7 8 9 10 6 C 0.000000 7 H 2.167106 0.000000 8 H 3.386608 2.503645 0.000000 9 H 1.101536 2.500979 4.298293 0.000000 10 H 3.796410 4.293363 2.497341 4.876848 0.000000 11 H 2.112584 3.798411 4.448671 2.606483 4.187040 12 H 2.147255 4.302498 4.934551 2.480523 4.194265 13 H 3.273557 4.540044 3.832764 4.232280 2.580234 14 H 3.267934 4.910851 4.300773 4.141465 2.500370 15 C 2.154811 3.345673 3.863437 2.542709 3.665970 16 C 2.913704 3.829662 3.366000 3.656726 2.563467 17 H 2.395103 4.034054 4.813758 2.478619 4.393801 18 H 3.621179 4.788208 4.035205 4.402434 2.480800 19 C 3.764522 3.854118 3.084087 4.444797 2.985949 20 C 2.812148 3.028452 3.907203 2.923177 4.471234 21 O 3.701480 3.396178 3.466363 4.083233 4.136091 22 O 3.343469 3.251159 4.706091 3.062413 5.608658 23 O 4.837680 4.656734 3.317057 5.588336 3.151378 11 12 13 14 15 11 H 0.000000 12 H 1.802435 0.000000 13 H 2.257518 2.882381 0.000000 14 H 2.918719 2.292826 1.798945 0.000000 15 C 3.804553 2.763359 4.185190 3.216383 0.000000 16 C 4.208068 3.324807 3.792363 2.700224 1.412417 17 H 3.688692 2.269275 4.398429 3.280849 1.093498 18 H 4.451788 3.422449 3.655157 2.219853 2.240310 19 C 5.352633 4.703351 4.858214 4.039552 2.337249 20 C 4.834006 4.070924 5.350066 4.608977 1.493396 21 O 5.640556 5.022577 5.662681 4.963931 2.364884 22 O 5.410183 4.731042 6.284831 5.656241 2.507680 23 O 6.292776 5.761777 5.456359 4.735191 3.546865 16 17 18 19 20 16 C 0.000000 17 H 2.239527 0.000000 18 H 1.093063 2.705982 0.000000 19 C 1.493300 3.357293 2.252203 0.000000 20 C 2.335213 2.257364 3.356338 2.285383 0.000000 21 O 2.363606 3.350678 3.347553 1.411293 1.411224 22 O 3.544590 2.940920 4.545780 3.414041 1.221439 23 O 2.508228 4.545419 2.933225 1.221781 3.414650 21 22 23 21 O 0.000000 22 O 2.238697 0.000000 23 O 2.239627 4.448025 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 -0.832456 0.684497 1.427956 2 6 0 -0.846635 -0.707753 1.427592 3 6 0 -1.307007 -1.361347 0.292325 4 6 0 -2.396961 -0.763727 -0.522325 5 6 0 -2.414773 0.757180 -0.487868 6 6 0 -1.298224 1.344141 0.297008 7 1 0 -0.300994 1.235586 2.217971 8 1 0 -0.350647 -1.267518 2.233616 9 1 0 -1.139274 2.428473 0.185926 10 1 0 -1.163168 -2.448315 0.188565 11 1 0 -3.374234 1.101747 -0.010305 12 1 0 -2.409894 1.168102 -1.531626 13 1 0 -3.373293 -1.153093 -0.120231 14 1 0 -2.327096 -1.122644 -1.583360 15 6 0 0.267398 0.697484 -1.034860 16 6 0 0.283233 -0.714814 -1.025627 17 1 0 -0.164168 1.333608 -1.812571 18 1 0 -0.131412 -1.372114 -1.794271 19 6 0 1.483350 -1.134483 -0.242337 20 6 0 1.453630 1.150698 -0.248933 21 8 0 2.156730 0.018430 0.214936 22 8 0 1.914675 2.238637 0.060487 23 8 0 1.976702 -2.208953 0.065665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593707 0.8593586 0.6506175 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 468.7631062923 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.007957 -0.004362 -0.011312 Ang= 1.66 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) = -0.511841975363E-01 A.U. after 14 cycles NFock= 13 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 -0.005103468 0.001844603 0.002124377 2 6 -0.003211325 0.002812517 -0.004507975 3 6 0.002134104 -0.002602417 -0.003720240 4 6 0.002975208 -0.000997659 0.001109586 5 6 0.003028370 -0.000489075 0.001002912 6 6 -0.001325692 -0.001791573 0.004387967 7 1 -0.000219624 0.001350172 0.000173806 8 1 -0.000665672 0.000578989 -0.000891654 9 1 -0.000330478 0.000250653 0.000961971 10 1 0.000217454 -0.000402805 -0.001029411 11 1 0.000728522 0.000131510 0.000489981 12 1 0.000440439 -0.000396788 -0.000083081 13 1 0.000464220 0.000475891 0.000026767 14 1 0.000256765 -0.000332687 0.000003845 15 6 -0.002169783 0.000263283 -0.004664191 16 6 -0.003580563 0.000053662 0.002097891 17 1 -0.000432147 -0.000052935 -0.000698114 18 1 -0.000380192 -0.000250920 0.000396902 19 6 0.000811255 0.000953239 0.002141118 20 6 0.001928044 -0.000047845 -0.001699108 21 8 0.002416777 -0.000540166 0.000662859 22 8 0.001637720 -0.000693016 -0.002151134 23 8 0.000380067 -0.000116633 0.003864925 ------------------------------------------------------------------- Cartesian Forces: Max 0.005103468 RMS 0.001857259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005541235 RMS 0.001129354 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 --- -0.03021 0.00005 0.00223 0.01312 0.01557 Eigenvalues --- 0.01927 0.02210 0.02337 0.02771 0.02986 Eigenvalues --- 0.03070 0.03150 0.03246 0.03614 0.03755 Eigenvalues --- 0.04191 0.04503 0.04614 0.05151 0.05397 Eigenvalues --- 0.05626 0.05926 0.06247 0.06532 0.07216 Eigenvalues --- 0.07334 0.07461 0.08475 0.08657 0.08716 Eigenvalues --- 0.10117 0.10334 0.10734 0.11030 0.12577 Eigenvalues --- 0.13456 0.14675 0.15624 0.17632 0.22474 Eigenvalues --- 0.23822 0.24954 0.26945 0.30102 0.30574 Eigenvalues --- 0.31296 0.31425 0.31435 0.31620 0.32058 Eigenvalues --- 0.32280 0.32684 0.32692 0.32726 0.33571 Eigenvalues --- 0.34028 0.34452 0.37902 0.40122 0.41758 Eigenvalues --- 0.46824 0.86270 0.976151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 R4 D90 D97 1 0.46535 0.40980 0.26955 -0.16131 -0.15380 D88 D106 D98 D10 D86 1 0.15159 0.14875 -0.14375 -0.12836 0.12715 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02755 0.04189 -0.00129 -0.03021 2 R2 0.04759 -0.10746 -0.00124 0.00005 3 R3 -0.00506 -0.00414 0.00102 0.00223 4 R4 0.21105 0.26955 0.00050 0.01312 5 R5 0.04429 -0.11907 0.00016 0.01557 6 R6 -0.00201 -0.00313 -0.00034 0.01927 7 R7 0.01748 -0.04852 0.00030 0.02210 8 R8 0.00582 -0.00844 0.00052 0.02337 9 R9 -0.20723 0.46535 -0.00022 0.02771 10 R10 0.00360 -0.01974 0.00004 0.02986 11 R11 -0.00174 -0.00703 -0.00003 0.03070 12 R12 -0.00224 -0.00615 -0.00025 0.03150 13 R13 0.01846 -0.04060 -0.00021 0.03246 14 R14 -0.00223 -0.00280 0.00016 0.03614 15 R15 -0.00112 -0.00343 -0.00007 0.03755 16 R16 0.00578 -0.00782 0.00054 0.04191 17 R17 -0.23315 0.40980 -0.00052 0.04503 18 R18 0.46193 0.04897 0.00018 0.04614 19 R19 0.16770 0.07410 -0.00020 0.05151 20 R20 0.05776 -0.09526 0.00009 0.05397 21 R21 0.01141 -0.01050 0.00029 0.05626 22 R22 0.00154 -0.02221 -0.00003 0.05926 23 R23 0.00778 -0.00716 -0.00043 0.06247 24 R24 0.00158 -0.01659 -0.00026 0.06532 25 R25 0.00030 0.00457 0.00012 0.07216 26 R26 0.00096 -0.00053 0.00014 0.07334 27 R27 -0.00122 0.00085 -0.00026 0.07461 28 R28 0.00021 0.00107 -0.00021 0.08475 29 A1 -0.01302 0.02102 -0.00035 0.08657 30 A2 0.02747 -0.02132 -0.00055 0.08716 31 A3 0.00287 -0.00044 -0.00003 0.10117 32 A4 -0.01163 -0.01256 0.00020 0.10334 33 A5 -0.08213 0.02239 -0.00009 0.10734 34 A6 0.08513 -0.08323 0.00059 0.11030 35 A7 -0.01626 0.01370 -0.00041 0.12577 36 A8 0.02269 -0.01797 0.00019 0.13456 37 A9 -0.00374 -0.00171 -0.00015 0.14675 38 A10 -0.03858 0.01002 0.00012 0.15624 39 A11 -0.01306 0.01336 -0.00111 0.17632 40 A12 0.05346 -0.03200 0.00175 0.22474 41 A13 -0.00114 0.03034 0.00010 0.23822 42 A14 0.05351 -0.03183 -0.00063 0.24954 43 A15 0.02920 -0.07580 -0.00126 0.26945 44 A16 -0.01624 0.01352 -0.00032 0.30102 45 A17 0.00525 -0.00660 0.00183 0.30574 46 A18 -0.00055 0.00900 0.00026 0.31296 47 A19 0.00207 -0.01294 -0.00070 0.31425 48 A20 0.00995 -0.00129 0.00014 0.31435 49 A21 0.00045 -0.00318 -0.00489 0.31620 50 A22 -0.00986 0.01382 0.00077 0.32058 51 A23 0.00089 -0.00345 -0.00193 0.32280 52 A24 0.00392 0.01445 0.00003 0.32684 53 A25 0.00455 -0.02464 -0.00032 0.32692 54 A26 -0.00211 0.01270 -0.00131 0.32726 55 A27 0.00346 -0.01616 -0.00024 0.33571 56 A28 -0.03829 -0.00254 -0.00079 0.34028 57 A29 -0.01259 0.03829 -0.00249 0.34452 58 A30 0.07310 -0.00374 0.01259 0.37902 59 A31 0.00016 0.01653 0.00468 0.40122 60 A32 0.04651 -0.01741 -0.00136 0.41758 61 A33 0.00855 -0.11346 0.00078 0.46824 62 A34 -0.07517 0.08152 -0.00214 0.86270 63 A35 -0.06441 0.02830 -0.00396 0.97615 64 A36 -0.01674 -0.03761 0.000001000.00000 65 A37 0.07845 -0.08481 0.000001000.00000 66 A38 0.08521 -0.02871 0.000001000.00000 67 A39 -0.03989 0.03132 0.000001000.00000 68 A40 -0.00577 0.02993 0.000001000.00000 69 A41 -0.02681 0.01462 0.000001000.00000 70 A42 0.02237 -0.00153 0.000001000.00000 71 A43 0.05654 -0.10647 0.000001000.00000 72 A44 0.06796 -0.02327 0.000001000.00000 73 A45 -0.04228 0.03734 0.000001000.00000 74 A46 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0.000001000.00000 145 D58 -0.03765 -0.00237 0.000001000.00000 146 D59 -0.04459 0.01094 0.000001000.00000 147 D60 -0.02863 -0.05406 0.000001000.00000 148 D61 -0.04273 -0.03125 0.000001000.00000 149 D62 -0.03479 -0.04908 0.000001000.00000 150 D63 -0.08888 0.06846 0.000001000.00000 151 D64 0.05048 -0.08139 0.000001000.00000 152 D65 0.01631 0.05310 0.000001000.00000 153 D66 -0.09070 0.05575 0.000001000.00000 154 D67 0.04867 -0.09410 0.000001000.00000 155 D68 0.01450 0.04040 0.000001000.00000 156 D69 -0.08517 0.02954 0.000001000.00000 157 D70 0.05420 -0.12031 0.000001000.00000 158 D71 0.02003 0.01419 0.000001000.00000 159 D72 -0.01034 -0.00889 0.000001000.00000 160 D73 -0.02643 -0.01644 0.000001000.00000 161 D74 -0.03361 -0.01868 0.000001000.00000 162 D75 0.00590 -0.00214 0.000001000.00000 163 D76 -0.01018 -0.00969 0.000001000.00000 164 D77 -0.01737 -0.01193 0.000001000.00000 165 D78 -0.00507 0.00505 0.000001000.00000 166 D79 -0.02116 -0.00250 0.000001000.00000 167 D80 -0.02834 -0.00474 0.000001000.00000 168 D81 0.06590 -0.04455 0.000001000.00000 169 D82 0.11417 -0.05580 0.000001000.00000 170 D83 -0.00323 -0.00120 0.000001000.00000 171 D84 0.07037 -0.12620 0.000001000.00000 172 D85 -0.08418 0.02324 0.000001000.00000 173 D86 -0.07470 0.12715 0.000001000.00000 174 D87 -0.00110 0.00215 0.000001000.00000 175 D88 -0.15565 0.15159 0.000001000.00000 176 D89 0.08348 -0.03630 0.000001000.00000 177 D90 0.15708 -0.16131 0.000001000.00000 178 D91 0.00253 -0.01187 0.000001000.00000 179 D92 0.01509 -0.02909 0.000001000.00000 180 D93 0.01196 -0.00831 0.000001000.00000 181 D94 -0.00260 0.00411 0.000001000.00000 182 D95 0.00151 0.01416 0.000001000.00000 183 D96 -0.00161 0.03494 0.000001000.00000 184 D97 0.14997 -0.15380 0.000001000.00000 185 D98 0.15408 -0.14375 0.000001000.00000 186 D99 0.15095 -0.12297 0.000001000.00000 187 D100 -0.10883 0.05982 0.000001000.00000 188 D101 0.06378 -0.10307 0.000001000.00000 189 D102 -0.05404 0.01504 0.000001000.00000 190 D103 -0.04767 -0.03097 0.000001000.00000 191 D104 -0.00576 0.00580 0.000001000.00000 192 D105 0.00061 -0.04022 0.000001000.00000 193 D106 -0.15735 0.14875 0.000001000.00000 194 D107 -0.15098 0.10273 0.000001000.00000 195 D108 0.00658 0.00322 0.000001000.00000 196 D109 0.00154 0.03973 0.000001000.00000 197 D110 -0.07190 0.00855 0.000001000.00000 198 D111 -0.00512 -0.01053 0.000001000.00000 199 D112 -0.00262 -0.02694 0.000001000.00000 200 D113 -0.02860 0.00349 0.000001000.00000 201 D114 -0.08360 0.00624 0.000001000.00000 202 D115 -0.08692 0.02817 0.000001000.00000 RFO step: Lambda0=5.500056200D-05 Lambda=-1.80759727D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.893 Iteration 1 RMS(Cart)= 0.04608320 RMS(Int)= 0.00171969 Iteration 2 RMS(Cart)= 0.00187879 RMS(Int)= 0.00055887 Iteration 3 RMS(Cart)= 0.00000759 RMS(Int)= 0.00055884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63111 0.00493 0.00000 0.02705 0.02698 2.65809 R2 2.62605 0.00487 0.00000 0.01121 0.01149 2.63754 R3 2.07893 0.00035 0.00000 0.00303 0.00303 2.08196 R4 5.42963 -0.00022 0.00000 -0.13345 -0.13406 5.29557 R5 2.62390 0.00554 0.00000 0.01881 0.01860 2.64250 R6 2.07785 0.00125 0.00000 0.00711 0.00711 2.08496 R7 2.80852 0.00440 0.00000 0.01658 0.01643 2.82495 R8 2.08124 0.00111 0.00000 0.00585 0.00585 2.08709 R9 4.08979 0.00064 0.00000 0.01859 0.01822 4.10801 R10 2.87503 0.00199 0.00000 0.00439 0.00441 2.87944 R11 2.12669 0.00065 0.00000 0.00135 0.00135 2.12803 R12 2.12079 0.00015 0.00000 0.00086 0.00122 2.12201 R13 2.80752 0.00476 0.00000 0.01889 0.01873 2.82625 R14 2.12740 0.00062 0.00000 0.00434 0.00434 2.13173 R15 2.11979 0.00040 0.00000 0.00231 0.00231 2.12210 R16 2.08160 0.00099 0.00000 0.00330 0.00330 2.08490 R17 4.07200 0.00062 0.00000 0.09193 0.09117 4.16317 R18 6.14380 -0.00002 0.00000 -0.17057 -0.17012 5.97368 R19 4.19491 0.00011 0.00000 -0.05725 -0.05644 4.13848 R20 2.66908 -0.00358 0.00000 -0.03726 -0.03735 2.63173 R21 2.06641 -0.00073 0.00000 -0.00857 -0.00857 2.05784 R22 2.82211 -0.00265 0.00000 -0.03455 -0.03503 2.78708 R23 2.06559 0.00004 0.00000 -0.00274 -0.00262 2.06297 R24 2.82193 -0.00415 0.00000 -0.03492 -0.03416 2.78777 R25 2.66696 -0.00296 0.00000 -0.02141 -0.02077 2.64619 R26 2.30883 -0.00386 0.00000 -0.00907 -0.00907 2.29976 R27 2.66683 -0.00342 0.00000 -0.01907 -0.01943 2.64740 R28 2.30819 -0.00235 0.00000 -0.00733 -0.00711 2.30107 A1 2.06126 -0.00011 0.00000 0.00406 0.00465 2.06591 A2 2.10135 -0.00015 0.00000 0.00064 0.00051 2.10187 A3 1.74183 -0.00072 0.00000 -0.04626 -0.04701 1.69482 A4 2.10431 0.00020 0.00000 0.00114 0.00008 2.10439 A5 1.28146 -0.00067 0.00000 0.05649 0.05651 1.33797 A6 1.52424 0.00109 0.00000 0.01765 0.01830 1.54254 A7 2.06494 -0.00147 0.00000 0.00020 -0.00059 2.06436 A8 2.09934 0.00067 0.00000 -0.00215 -0.00181 2.09752 A9 2.10514 0.00072 0.00000 -0.00119 -0.00103 2.10411 A10 2.09676 0.00076 0.00000 0.00782 0.00795 2.10471 A11 2.09243 -0.00055 0.00000 -0.00971 -0.00967 2.08276 A12 1.68470 -0.00036 0.00000 -0.00250 -0.00313 1.68157 A13 2.02751 -0.00004 0.00000 0.00305 0.00303 2.03054 A14 1.65585 -0.00086 0.00000 -0.01460 -0.01455 1.64130 A15 1.71277 0.00079 0.00000 0.01442 0.01474 1.72751 A16 1.98030 0.00051 0.00000 0.00180 0.00194 1.98224 A17 1.87682 -0.00009 0.00000 0.00884 0.00857 1.88540 A18 1.92194 -0.00015 0.00000 0.00053 0.00052 1.92246 A19 1.90458 0.00021 0.00000 0.00816 0.00819 1.91277 A20 1.91968 -0.00065 0.00000 -0.01528 -0.01567 1.90401 A21 1.85579 0.00017 0.00000 -0.00370 -0.00335 1.85244 A22 1.98026 -0.00030 0.00000 0.01121 0.01083 1.99109 A23 1.90240 0.00036 0.00000 0.00328 0.00338 1.90577 A24 1.92312 -0.00052 0.00000 -0.00446 -0.00436 1.91876 A25 1.87076 0.00041 0.00000 -0.00389 -0.00353 1.86723 A26 1.92151 0.00028 0.00000 0.00161 0.00144 1.92295 A27 1.86116 -0.00020 0.00000 -0.00896 -0.00902 1.85215 A28 2.08783 0.00063 0.00000 0.00582 0.00525 2.09308 A29 2.09552 -0.00042 0.00000 0.01410 0.01445 2.10998 A30 1.68811 -0.00056 0.00000 -0.04544 -0.04550 1.64262 A31 2.03095 -0.00006 0.00000 -0.00819 -0.00837 2.02257 A32 1.67192 -0.00046 0.00000 -0.00251 -0.00295 1.66897 A33 1.69939 0.00066 0.00000 0.01910 0.01953 1.71892 A34 1.57803 -0.00135 0.00000 -0.00444 -0.00553 1.57250 A35 1.75925 -0.00034 0.00000 0.02742 0.02716 1.78641 A36 1.87987 0.00099 0.00000 0.00752 0.00627 1.88615 A37 1.54906 -0.00047 0.00000 -0.02686 -0.02620 1.52286 A38 1.73227 0.00013 0.00000 -0.01203 -0.01206 1.72021 A39 2.20279 -0.00043 0.00000 0.01343 0.01339 2.21618 A40 1.86618 0.00020 0.00000 0.00724 0.00775 1.87394 A41 2.10742 -0.00007 0.00000 -0.00521 -0.00608 2.10134 A42 1.86968 0.00143 0.00000 0.00785 0.00655 1.87623 A43 1.54065 -0.00055 0.00000 0.03136 0.03148 1.57212 A44 1.75905 -0.00032 0.00000 -0.06565 -0.06539 1.69365 A45 2.20488 -0.00014 0.00000 0.00500 0.00463 2.20951 A46 1.86863 -0.00056 0.00000 -0.00557 -0.00558 1.86305 A47 2.09986 0.00047 0.00000 0.01043 0.01075 2.11061 A48 1.81401 0.00092 0.00000 0.00444 0.00368 1.81768 A49 1.90057 0.00113 0.00000 0.00979 0.00871 1.90928 A50 2.35167 -0.00014 0.00000 0.00010 -0.00324 2.34843 A51 2.03094 -0.00100 0.00000 -0.01015 -0.01342 2.01752 A52 1.18737 0.00105 0.00000 0.03982 0.03974 1.22712 A53 1.64525 -0.00007 0.00000 0.00241 0.00238 1.64763 A54 1.87235 -0.00051 0.00000 -0.02139 -0.02203 1.85032 A55 1.90206 0.00012 0.00000 0.00115 0.00068 1.90274 A56 2.35104 -0.00011 0.00000 0.01525 0.01536 2.36640 A57 2.03009 -0.00001 0.00000 -0.01636 -0.01613 2.01395 A58 1.88727 -0.00089 0.00000 -0.01288 -0.01218 1.87510 A59 1.19831 0.00091 0.00000 0.03014 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-0.03184 -0.03181 1.14646 D38 -0.83675 0.00003 0.00000 -0.03265 -0.03289 -0.86964 D39 -1.22469 0.00107 0.00000 -0.00503 -0.00454 -1.22923 D40 2.95055 0.00054 0.00000 -0.02255 -0.02217 2.92838 D41 0.93553 0.00047 0.00000 -0.02336 -0.02325 0.91228 D42 -1.02227 -0.00059 0.00000 0.06051 0.06038 -0.96189 D43 3.03291 -0.00053 0.00000 0.04213 0.04181 3.07471 D44 0.92891 -0.00087 0.00000 0.03019 0.03044 0.95936 D45 1.09176 -0.00003 0.00000 0.06536 0.06537 1.15713 D46 -1.13625 0.00003 0.00000 0.04699 0.04680 -1.08945 D47 3.04295 -0.00031 0.00000 0.03504 0.03544 3.07838 D48 3.13975 -0.00011 0.00000 0.06794 0.06787 -3.07556 D49 0.91175 -0.00005 0.00000 0.04957 0.04930 0.96104 D50 -1.19225 -0.00039 0.00000 0.03763 0.03793 -1.15432 D51 0.05104 0.00007 0.00000 -0.01622 -0.01575 0.03529 D52 -2.03197 -0.00051 0.00000 -0.02074 -0.02063 -2.05260 D53 2.21454 -0.00018 0.00000 -0.00929 -0.00924 2.20531 D54 2.14326 0.00043 0.00000 0.00188 0.00230 2.14556 D55 0.06026 -0.00014 0.00000 -0.00264 -0.00259 0.05767 D56 -1.97642 0.00018 0.00000 0.00881 0.00881 -1.96761 D57 -2.11041 0.00039 0.00000 -0.00652 -0.00593 -2.11634 D58 2.08977 -0.00018 0.00000 -0.01104 -0.01082 2.07895 D59 0.05309 0.00014 0.00000 0.00040 0.00058 0.05367 D60 -0.55697 -0.00026 0.00000 -0.01163 -0.01179 -0.56877 D61 1.63805 -0.00018 0.00000 -0.01983 -0.02000 1.61805 D62 -2.58522 -0.00017 0.00000 -0.02028 -0.02031 -2.60554 D63 -0.60295 -0.00022 0.00000 0.03811 0.03823 -0.56472 D64 2.92829 -0.00052 0.00000 0.00336 0.00320 2.93149 D65 1.16210 -0.00101 0.00000 -0.01533 -0.01568 1.14643 D66 1.49806 0.00033 0.00000 0.04643 0.04671 1.54477 D67 -1.25388 0.00003 0.00000 0.01168 0.01167 -1.24221 D68 -3.02007 -0.00046 0.00000 -0.00701 -0.00720 -3.02727 D69 -2.76733 0.00047 0.00000 0.03450 0.03485 -2.73248 D70 0.76391 0.00017 0.00000 -0.00025 -0.00019 0.76372 D71 -1.00228 -0.00032 0.00000 -0.01893 -0.01906 -1.02134 D72 0.98971 0.00076 0.00000 0.07327 0.07307 1.06278 D73 -3.06239 0.00034 0.00000 0.07893 0.07870 -2.98369 D74 -0.95110 0.00019 0.00000 0.06801 0.06768 -0.88342 D75 -1.11888 0.00031 0.00000 0.07638 0.07608 -1.04280 D76 1.11221 -0.00011 0.00000 0.08203 0.08171 1.19392 D77 -3.05969 -0.00025 0.00000 0.07111 0.07068 -2.98900 D78 3.11191 0.00035 0.00000 0.08179 0.08168 -3.08960 D79 -0.94019 -0.00007 0.00000 0.08744 0.08731 -0.85288 D80 1.17110 -0.00022 0.00000 0.07652 0.07628 1.24738 D81 -0.52102 0.00031 0.00000 0.06033 0.05987 -0.46116 D82 -0.39859 -0.00015 0.00000 0.04538 0.04602 -0.35257 D83 0.02052 -0.00031 0.00000 -0.07718 -0.07716 -0.05664 D84 1.77986 0.00006 0.00000 -0.02713 -0.02760 1.75226 D85 -1.85436 -0.00030 0.00000 -0.00415 -0.00418 -1.85854 D86 -1.75726 -0.00029 0.00000 -0.05406 -0.05374 -1.81101 D87 0.00207 0.00008 0.00000 -0.00401 -0.00419 -0.00211 D88 2.65104 -0.00029 0.00000 0.01897 0.01924 2.67028 D89 1.86842 0.00032 0.00000 -0.08463 -0.08491 1.78351 D90 -2.65543 0.00069 0.00000 -0.03458 -0.03536 -2.69078 D91 -0.00646 0.00033 0.00000 -0.01160 -0.01193 -0.01839 D92 1.95209 0.00091 0.00000 0.00272 0.00163 1.95373 D93 -1.18693 0.00033 0.00000 -0.01634 -0.01727 -1.20420 D94 -1.51640 -0.00054 0.00000 -0.01972 -0.01950 -1.53590 D95 0.00045 -0.00028 0.00000 -0.00288 -0.00269 -0.00224 D96 -3.13857 -0.00086 0.00000 -0.02194 -0.02159 3.12302 D97 2.07737 0.00016 0.00000 -0.05425 -0.05437 2.02300 D98 -2.68896 0.00042 0.00000 -0.03741 -0.03756 -2.72652 D99 0.45520 -0.00016 0.00000 -0.05647 -0.05647 0.39873 D100 -1.22434 -0.00034 0.00000 -0.06175 -0.06185 -1.28619 D101 2.46847 0.00035 0.00000 -0.08326 -0.08394 2.38453 D102 -1.94153 -0.00152 0.00000 0.04247 0.04278 -1.89875 D103 1.20242 -0.00066 0.00000 0.18662 0.18651 1.38893 D104 0.01046 -0.00027 0.00000 0.02253 0.02295 0.03342 D105 -3.12877 0.00059 0.00000 0.16668 0.16669 -2.96208 D106 2.69495 -0.00079 0.00000 0.04239 0.04307 2.73802 D107 -0.44428 0.00007 0.00000 0.18654 0.18680 -0.25748 D108 -0.01017 0.00010 0.00000 -0.02428 -0.02449 -0.03466 D109 3.12955 -0.00058 0.00000 -0.13855 -0.13790 2.99166 D110 1.19680 0.00119 0.00000 0.05993 0.05977 1.25657 D111 0.00614 0.00010 0.00000 0.01701 0.01692 0.02306 D112 -3.13749 0.00056 0.00000 0.03217 0.03161 -3.10588 D113 0.20094 -0.00010 0.00000 -0.01746 -0.01791 0.18303 D114 1.52589 0.00090 0.00000 0.01958 0.01845 1.54435 D115 -1.61298 0.00029 0.00000 -0.00055 -0.00136 -1.61434 Item Value Threshold Converged? Maximum Force 0.005541 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.218854 0.001800 NO RMS Displacement 0.045693 0.001200 NO Predicted change in Energy=-1.249890D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923250 0.440427 -0.042949 2 6 0 -0.540360 0.352215 -1.393555 3 6 0 0.566741 -0.437986 -1.718045 4 6 0 1.705904 -0.581359 -0.760716 5 6 0 1.293479 -0.454381 0.700634 6 6 0 -0.175026 -0.258650 0.905470 7 1 0 -1.873532 0.922330 0.237289 8 1 0 -1.205214 0.738291 -2.184893 9 1 0 -0.535634 -0.368912 1.942311 10 1 0 0.788993 -0.648281 -2.779253 11 1 0 1.811565 0.438250 1.155969 12 1 0 1.649205 -1.349422 1.278059 13 1 0 2.469920 0.208267 -1.007463 14 1 0 2.217527 -1.569216 -0.913458 15 6 0 -0.765264 -2.239696 0.143542 16 6 0 -0.329991 -2.342463 -1.175341 17 1 0 -0.287730 -2.663269 1.025806 18 1 0 0.561795 -2.864388 -1.527568 19 6 0 -1.528036 -2.227827 -2.028471 20 6 0 -2.225628 -2.036079 0.110606 21 8 0 -2.653722 -2.015331 -1.223163 22 8 0 -3.104189 -1.902578 0.943097 23 8 0 -1.753258 -2.400760 -3.211862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406600 0.000000 3 C 2.407827 1.398351 0.000000 4 C 2.910616 2.513513 1.494900 0.000000 5 C 2.503495 2.898136 2.525554 1.523733 0.000000 6 C 1.395724 2.406687 2.732253 2.533419 1.495586 7 H 1.101726 2.182208 3.410091 4.008673 3.484248 8 H 2.180860 1.103314 2.177476 3.499195 3.999026 9 H 2.178654 3.412924 3.823376 3.517951 2.212402 10 H 3.406527 2.165256 1.104438 2.218039 3.521608 11 H 2.986071 3.469730 3.252280 2.173579 1.128065 12 H 3.400904 3.850622 3.313470 2.179389 1.122969 13 H 3.535222 3.038351 2.131821 1.126106 2.177318 14 H 3.828959 3.395340 2.156880 1.122920 2.168413 15 C 2.691244 3.021796 2.913057 3.110375 2.781389 16 C 3.062473 2.711672 2.173865 2.723650 3.117658 17 H 3.343509 3.874310 3.634656 3.391251 2.735900 18 H 3.915515 3.402829 2.433873 2.666321 3.362794 19 C 3.380480 2.834650 2.772723 3.844012 4.307445 20 C 2.802293 3.287336 3.700702 4.281630 3.903078 21 O 3.227721 3.178146 3.619988 4.612643 4.660254 22 O 3.349395 4.137300 4.764707 5.271204 4.636329 23 O 4.336273 3.515144 3.386203 4.613474 5.327160 6 7 8 9 10 6 C 0.000000 7 H 2.173960 0.000000 8 H 3.406688 2.519421 0.000000 9 H 1.103284 2.522772 4.325280 0.000000 10 H 3.828620 4.319188 2.500542 4.911807 0.000000 11 H 2.120133 3.828609 4.511356 2.603687 4.208583 12 H 2.157876 4.318998 4.949575 2.485187 4.206346 13 H 3.297433 4.574371 3.895367 4.250607 2.588133 14 H 3.278779 4.926336 4.319293 4.144399 2.523890 15 C 2.203056 3.351932 3.805729 2.605404 3.673016 16 C 2.948909 3.877746 3.358014 3.695530 2.587453 17 H 2.410265 3.999131 4.766653 2.483045 4.438241 18 H 3.640391 4.835780 4.066165 4.412687 2.555282 19 C 3.783689 3.895706 2.987732 4.495279 2.902975 20 C 2.827725 2.981979 3.742685 2.998444 4.400592 21 O 3.709574 3.372160 3.256614 4.149364 4.017777 22 O 3.359153 3.161137 4.512717 3.154050 5.530463 23 O 4.902231 4.791037 3.347934 5.672435 3.117912 11 12 13 14 15 11 H 0.000000 12 H 1.799177 0.000000 13 H 2.273051 2.885061 0.000000 14 H 2.911572 2.274653 1.797772 0.000000 15 C 3.851811 2.812362 4.217079 3.234785 0.000000 16 C 4.213505 3.304923 3.791294 2.675134 1.392650 17 H 3.747453 2.354048 4.470407 3.351718 1.088965 18 H 4.435167 3.368846 3.654129 2.189988 2.223496 19 C 5.329311 4.669004 4.791730 3.963113 2.302086 20 C 4.849125 4.104726 5.323095 4.583481 1.474858 21 O 5.623088 5.021428 5.589511 4.901429 2.341900 22 O 5.448800 4.797180 6.271447 5.646112 2.494695 23 O 6.312360 5.730747 5.431541 4.662753 3.501544 16 17 18 19 20 16 C 0.000000 17 H 2.224803 0.000000 18 H 1.091675 2.698492 0.000000 19 C 1.475224 3.325143 2.241319 0.000000 20 C 2.311054 2.233027 3.337580 2.258108 0.000000 21 O 2.347132 3.328004 3.339628 1.400302 1.400941 22 O 3.518160 2.918550 4.524235 3.379387 1.217675 23 O 2.485258 4.491605 2.900219 1.216982 3.375636 21 22 23 21 O 0.000000 22 O 2.215472 0.000000 23 O 2.216825 4.397372 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 -0.836382 0.793295 1.377800 2 6 0 -0.764374 -0.608415 1.470251 3 6 0 -1.227541 -1.368159 0.391525 4 6 0 -2.361030 -0.879789 -0.451934 5 6 0 -2.455665 0.639233 -0.525271 6 6 0 -1.372920 1.354704 0.218061 7 1 0 -0.344847 1.428226 2.132157 8 1 0 -0.187904 -1.081760 2.283226 9 1 0 -1.286782 2.436686 0.020251 10 1 0 -1.037341 -2.455966 0.374633 11 1 0 -3.436901 0.971650 -0.078948 12 1 0 -2.473008 0.970456 -1.598140 13 1 0 -3.316632 -1.297629 -0.027259 14 1 0 -2.274944 -1.293092 -1.492472 15 6 0 0.271613 0.656578 -1.070965 16 6 0 0.298519 -0.734923 -1.021219 17 1 0 -0.153514 1.275731 -1.859483 18 1 0 -0.106107 -1.420792 -1.767955 19 6 0 1.468120 -1.108455 -0.203421 20 6 0 1.405414 1.147921 -0.265804 21 8 0 2.099927 0.051483 0.261561 22 8 0 1.861169 2.240633 0.018800 23 8 0 2.046836 -2.152797 0.032121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2681039 0.8668283 0.6582993 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 469.8500706605 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999697 0.020402 -0.002704 -0.013505 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) = -0.493199570143E-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 0.007431509 -0.004763800 0.004427244 2 6 0.008756968 -0.007908106 0.001268759 3 6 -0.003367359 0.013578175 0.002965702 4 6 -0.004339884 -0.000634415 -0.000442152 5 6 -0.004204136 0.000970439 0.000557922 6 6 0.001612466 0.009500612 -0.008158576 7 1 0.000510852 -0.001085112 -0.000888907 8 1 0.001751212 0.000163670 0.001847531 9 1 -0.000550976 0.000395678 -0.001924322 10 1 -0.000109692 -0.001057372 0.002031010 11 1 -0.000615337 -0.000607218 -0.000744712 12 1 -0.000994329 -0.000094178 -0.000644881 13 1 -0.001358406 0.000363203 0.000333667 14 1 0.000115225 0.000145671 -0.001273938 15 6 0.008366770 -0.005381819 0.011743845 16 6 0.009611500 -0.003679671 -0.000955142 17 1 0.002791757 0.000099983 0.002423142 18 1 0.001601242 0.001051027 -0.000851237 19 6 -0.003849732 -0.010630413 -0.008549434 20 6 -0.008027604 0.002197275 0.005130125 21 8 -0.009460825 0.003131494 -0.003790260 22 8 -0.005600937 0.000809488 0.008934066 23 8 -0.000070282 0.003435387 -0.013439453 ------------------------------------------------------------------- Cartesian Forces: Max 0.013578175 RMS 0.005023853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015784452 RMS 0.002922584 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 --- -0.03553 -0.00059 0.00200 0.01515 0.01568 Eigenvalues --- 0.02045 0.02233 0.02461 0.02769 0.02975 Eigenvalues --- 0.03091 0.03169 0.03317 0.03578 0.03754 Eigenvalues --- 0.04197 0.04520 0.04586 0.05164 0.05379 Eigenvalues --- 0.05612 0.05798 0.06158 0.06619 0.07264 Eigenvalues --- 0.07392 0.07529 0.08502 0.08772 0.08840 Eigenvalues --- 0.10185 0.10535 0.10692 0.11156 0.12569 Eigenvalues --- 0.13348 0.14773 0.15531 0.17508 0.22554 Eigenvalues --- 0.23884 0.24715 0.26942 0.30101 0.30622 Eigenvalues --- 0.31296 0.31429 0.31435 0.31947 0.32071 Eigenvalues --- 0.32440 0.32684 0.32695 0.32946 0.33586 Eigenvalues --- 0.34031 0.34647 0.38985 0.40378 0.41808 Eigenvalues --- 0.47047 0.86752 0.978111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 D90 D106 R4 1 0.44022 0.42300 -0.17729 0.17578 0.17217 D97 D107 D98 D88 D101 1 -0.17091 0.17012 -0.15398 0.14899 -0.14397 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02735 0.04272 0.00711 -0.03553 2 R2 0.04195 -0.11140 0.00020 -0.00059 3 R3 -0.00464 -0.00375 0.00034 0.00200 4 R4 0.23672 0.17217 -0.00186 0.01515 5 R5 0.04101 -0.12250 -0.00180 0.01568 6 R6 -0.00221 -0.00355 0.00251 0.02045 7 R7 0.01332 -0.04960 -0.00070 0.02233 8 R8 0.00485 -0.00831 -0.00279 0.02461 9 R9 -0.18709 0.44022 0.00153 0.02769 10 R10 0.00291 -0.02106 0.00083 0.02975 11 R11 -0.00155 -0.00763 -0.00073 0.03091 12 R12 -0.00187 -0.00461 0.00008 0.03169 13 R13 0.01593 -0.04264 0.00056 0.03317 14 R14 -0.00224 -0.00257 -0.00057 0.03578 15 R15 -0.00119 -0.00320 0.00074 0.03754 16 R16 0.00498 -0.00890 -0.00145 0.04197 17 R17 -0.21780 0.42300 0.00010 0.04520 18 R18 0.48492 -0.06003 0.00201 0.04586 19 R19 0.17547 0.03045 -0.00143 0.05164 20 R20 0.05661 -0.08876 -0.00125 0.05379 21 R21 0.01112 -0.00915 -0.00055 0.05612 22 R22 0.00247 -0.01506 -0.00184 0.05798 23 R23 0.00747 -0.00625 0.00077 0.06158 24 R24 0.00183 -0.00611 0.00105 0.06619 25 R25 0.00117 0.00986 -0.00102 0.07264 26 R26 0.00178 0.00304 0.00001 0.07392 27 R27 0.00048 0.00988 0.00005 0.07529 28 R28 -0.00080 0.00392 0.00092 0.08502 29 A1 -0.01399 0.02144 -0.00065 0.08772 30 A2 0.02887 -0.02096 0.00046 0.08840 31 A3 0.00720 -0.02176 -0.00083 0.10185 32 A4 -0.01378 -0.00657 0.00013 0.10535 33 A5 -0.08531 0.05767 0.00016 0.10692 34 A6 0.07815 -0.07045 -0.00201 0.11156 35 A7 -0.01508 0.01621 0.00311 0.12569 36 A8 0.02102 -0.01941 0.00145 0.13348 37 A9 -0.00367 -0.00380 0.00178 0.14773 38 A10 -0.03569 0.01066 -0.00012 0.15531 39 A11 -0.01204 0.01079 0.00312 0.17508 40 A12 0.05210 -0.02948 -0.00287 0.22554 41 A13 -0.00147 0.02708 0.00100 0.23884 42 A14 0.05216 -0.03450 0.00141 0.24715 43 A15 0.02350 -0.06341 0.00371 0.26942 44 A16 -0.01580 0.01296 -0.00057 0.30101 45 A17 0.00441 -0.00392 -0.00070 0.30622 46 A18 -0.00140 0.00826 -0.00003 0.31296 47 A19 0.00146 -0.01000 -0.00085 0.31429 48 A20 0.01185 -0.00444 0.00024 0.31435 49 A21 0.00040 -0.00409 0.01053 0.31947 50 A22 -0.01063 0.01722 0.00059 0.32071 51 A23 0.00099 -0.00316 0.00871 0.32440 52 A24 0.00424 0.01366 -0.00020 0.32684 53 A25 0.00426 -0.02556 -0.00016 0.32695 54 A26 -0.00132 0.01052 0.00426 0.32946 55 A27 0.00347 -0.01648 0.00323 0.33586 56 A28 -0.03286 -0.00080 0.00056 0.34031 57 A29 -0.01221 0.03890 0.00160 0.34647 58 A30 0.07494 -0.02502 -0.02293 0.38985 59 A31 0.00128 0.01060 -0.01518 0.40378 60 A32 0.04557 -0.01752 0.00985 0.41808 61 A33 -0.00060 -0.09353 0.01494 0.47047 62 A34 -0.07097 0.07684 0.00917 0.86752 63 A35 -0.06848 0.04547 0.01399 0.97811 64 A36 -0.02109 -0.03479 0.000001000.00000 65 A37 0.07497 -0.08747 0.000001000.00000 66 A38 0.08700 -0.03941 0.000001000.00000 67 A39 -0.03606 0.03368 0.000001000.00000 68 A40 -0.00699 0.02974 0.000001000.00000 69 A41 -0.02106 0.01151 0.000001000.00000 70 A42 0.02429 -0.00654 0.000001000.00000 71 A43 0.04793 -0.07942 0.000001000.00000 72 A44 0.06991 -0.05083 0.000001000.00000 73 A45 -0.04118 0.03694 0.000001000.00000 74 A46 -0.00953 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-0.00220 0.04280 0.000001000.00000 99 D12 0.04169 -0.07561 0.000001000.00000 100 D13 0.08923 -0.06493 0.000001000.00000 101 D14 -0.04690 0.08888 0.000001000.00000 102 D15 0.02258 -0.06784 0.000001000.00000 103 D16 0.01585 -0.02551 0.000001000.00000 104 D17 -0.03312 -0.00015 0.000001000.00000 105 D18 0.01604 0.00081 0.000001000.00000 106 D19 0.01864 0.02214 0.000001000.00000 107 D20 0.00708 0.04439 0.000001000.00000 108 D21 0.03331 -0.02661 0.000001000.00000 109 D22 0.03592 -0.00529 0.000001000.00000 110 D23 0.02436 0.01697 0.000001000.00000 111 D24 0.05545 -0.03023 0.000001000.00000 112 D25 0.05805 -0.00890 0.000001000.00000 113 D26 0.04649 0.01335 0.000001000.00000 114 D27 -0.12890 0.09384 0.000001000.00000 115 D28 0.01360 -0.05247 0.000001000.00000 116 D29 -0.04257 0.03720 0.000001000.00000 117 D30 -0.14416 0.13586 0.000001000.00000 118 D31 -0.00166 -0.01045 0.000001000.00000 119 D32 -0.05784 0.07921 0.000001000.00000 120 D33 0.15427 -0.07044 0.000001000.00000 121 D34 0.15957 -0.06338 0.000001000.00000 122 D35 0.15737 -0.06073 0.000001000.00000 123 D36 0.01385 0.06827 0.000001000.00000 124 D37 0.01916 0.07533 0.000001000.00000 125 D38 0.01695 0.07798 0.000001000.00000 126 D39 0.06735 -0.01655 0.000001000.00000 127 D40 0.07266 -0.00949 0.000001000.00000 128 D41 0.07045 -0.00684 0.000001000.00000 129 D42 0.01138 0.03607 0.000001000.00000 130 D43 0.03021 0.03006 0.000001000.00000 131 D44 0.03374 0.02270 0.000001000.00000 132 D45 -0.00804 0.03648 0.000001000.00000 133 D46 0.01079 0.03047 0.000001000.00000 134 D47 0.01432 0.02311 0.000001000.00000 135 D48 0.00546 0.04658 0.000001000.00000 136 D49 0.02429 0.04057 0.000001000.00000 137 D50 0.02782 0.03321 0.000001000.00000 138 D51 -0.04536 -0.01300 0.000001000.00000 139 D52 -0.04454 0.01059 0.000001000.00000 140 D53 -0.05168 0.02453 0.000001000.00000 141 D54 -0.04932 -0.01650 0.000001000.00000 142 D55 -0.04851 0.00710 0.000001000.00000 143 D56 -0.05565 0.02104 0.000001000.00000 144 D57 -0.04135 -0.02946 0.000001000.00000 145 D58 -0.04054 -0.00587 0.000001000.00000 146 D59 -0.04768 0.00808 0.000001000.00000 147 D60 -0.03464 -0.05940 0.000001000.00000 148 D61 -0.04736 -0.04043 0.000001000.00000 149 D62 -0.03935 -0.05669 0.000001000.00000 150 D63 -0.08706 0.08518 0.000001000.00000 151 D64 0.04484 -0.06724 0.000001000.00000 152 D65 0.02164 0.04539 0.000001000.00000 153 D66 -0.08943 0.07395 0.000001000.00000 154 D67 0.04246 -0.07847 0.000001000.00000 155 D68 0.01927 0.03416 0.000001000.00000 156 D69 -0.08368 0.04586 0.000001000.00000 157 D70 0.04822 -0.10656 0.000001000.00000 158 D71 0.02502 0.00607 0.000001000.00000 159 D72 -0.01467 0.02979 0.000001000.00000 160 D73 -0.02908 0.02604 0.000001000.00000 161 D74 -0.03659 0.02360 0.000001000.00000 162 D75 0.00044 0.03702 0.000001000.00000 163 D76 -0.01398 0.03327 0.000001000.00000 164 D77 -0.02148 0.03083 0.000001000.00000 165 D78 -0.01073 0.04750 0.000001000.00000 166 D79 -0.02515 0.04375 0.000001000.00000 167 D80 -0.03265 0.04131 0.000001000.00000 168 D81 0.05944 -0.00806 0.000001000.00000 169 D82 0.10878 -0.01377 0.000001000.00000 170 D83 -0.00052 -0.03735 0.000001000.00000 171 D84 0.06353 -0.13094 0.000001000.00000 172 D85 -0.08411 0.01912 0.000001000.00000 173 D86 -0.06637 0.09252 0.000001000.00000 174 D87 -0.00232 -0.00107 0.000001000.00000 175 D88 -0.14997 0.14899 0.000001000.00000 176 D89 0.08614 -0.08370 0.000001000.00000 177 D90 0.15019 -0.17729 0.000001000.00000 178 D91 0.00254 -0.02723 0.000001000.00000 179 D92 0.01155 -0.03012 0.000001000.00000 180 D93 0.01142 -0.01833 0.000001000.00000 181 D94 0.00036 -0.00213 0.000001000.00000 182 D95 0.00182 0.01480 0.000001000.00000 183 D96 0.00169 0.02659 0.000001000.00000 184 D97 0.14585 -0.17091 0.000001000.00000 185 D98 0.14731 -0.15398 0.000001000.00000 186 D99 0.14719 -0.14219 0.000001000.00000 187 D100 -0.10274 0.02246 0.000001000.00000 188 D101 0.06375 -0.14397 0.000001000.00000 189 D102 -0.05555 0.05501 0.000001000.00000 190 D103 -0.05835 0.04936 0.000001000.00000 191 D104 -0.00608 0.03101 0.000001000.00000 192 D105 -0.00888 0.02536 0.000001000.00000 193 D106 -0.15202 0.17578 0.000001000.00000 194 D107 -0.15483 0.17012 0.000001000.00000 195 D108 0.00681 -0.02136 0.000001000.00000 196 D109 0.01008 -0.01485 0.000001000.00000 197 D110 -0.07577 0.04287 0.000001000.00000 198 D111 -0.00549 0.00465 0.000001000.00000 199 D112 -0.00553 -0.00496 0.000001000.00000 200 D113 -0.02806 -0.00540 0.000001000.00000 201 D114 -0.08368 0.01151 0.000001000.00000 202 D115 -0.08371 0.02383 0.000001000.00000 RFO step: Lambda0=1.369627694D-03 Lambda=-5.17332706D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.03861433 RMS(Int)= 0.00085950 Iteration 2 RMS(Cart)= 0.00109998 RMS(Int)= 0.00031916 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00031916 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65809 -0.00159 0.00000 -0.00665 -0.00694 2.65115 R2 2.63754 -0.01032 0.00000 -0.00339 -0.00311 2.63443 R3 2.08196 -0.00001 0.00000 -0.00134 -0.00127 2.08069 R4 5.29557 0.00232 0.00000 0.15715 0.15662 5.45219 R5 2.64250 -0.01091 0.00000 -0.00785 -0.00792 2.63458 R6 2.08496 -0.00232 0.00000 -0.00255 -0.00255 2.08241 R7 2.82495 -0.00598 0.00000 -0.00445 -0.00456 2.82039 R8 2.08709 -0.00177 0.00000 -0.00244 -0.00244 2.08465 R9 4.10801 0.00308 0.00000 0.02389 0.02381 4.13182 R10 2.87944 -0.00205 0.00000 -0.00012 -0.00002 2.87942 R11 2.12803 -0.00074 0.00000 0.00032 0.00032 2.12835 R12 2.12201 0.00083 0.00000 -0.00080 -0.00058 2.12143 R13 2.82625 -0.00623 0.00000 -0.00530 -0.00526 2.82099 R14 2.13173 -0.00106 0.00000 -0.00210 -0.00210 2.12963 R15 2.12210 -0.00057 0.00000 -0.00094 -0.00094 2.12117 R16 2.08490 -0.00167 0.00000 -0.00052 -0.00052 2.08438 R17 4.16317 0.00177 0.00000 -0.03826 -0.03881 4.12436 R18 5.97368 0.00129 0.00000 0.20345 0.20372 6.17740 R19 4.13848 0.00012 0.00000 0.06896 0.06940 4.20788 R20 2.63173 0.01125 0.00000 0.01059 0.01051 2.64224 R21 2.05784 0.00315 0.00000 0.00334 0.00334 2.06119 R22 2.78708 0.01107 0.00000 0.01169 0.01155 2.79863 R23 2.06297 0.00040 0.00000 0.00018 0.00024 2.06321 R24 2.78777 0.01578 0.00000 0.00944 0.00955 2.79732 R25 2.64619 0.01174 0.00000 0.00706 0.00739 2.65358 R26 2.29976 0.01259 0.00000 0.00236 0.00236 2.30212 R27 2.64740 0.01346 0.00000 0.00390 0.00399 2.65139 R28 2.30107 0.00883 0.00000 0.00203 0.00224 2.30331 A1 2.06591 -0.00018 0.00000 -0.00179 -0.00151 2.06440 A2 2.10187 0.00052 0.00000 -0.00199 -0.00215 2.09972 A3 1.69482 0.00163 0.00000 0.03532 0.03457 1.72939 A4 2.10439 -0.00013 0.00000 -0.00091 -0.00159 2.10280 A5 1.33797 0.00226 0.00000 -0.05144 -0.05127 1.28670 A6 1.54254 -0.00255 0.00000 -0.01215 -0.01167 1.53087 A7 2.06436 0.00256 0.00000 -0.00189 -0.00228 2.06208 A8 2.09752 -0.00146 0.00000 0.00145 0.00160 2.09913 A9 2.10411 -0.00083 0.00000 0.00244 0.00255 2.10666 A10 2.10471 -0.00139 0.00000 -0.00479 -0.00461 2.10010 A11 2.08276 0.00148 0.00000 0.00817 0.00796 2.09072 A12 1.68157 0.00107 0.00000 -0.00245 -0.00267 1.67890 A13 2.03054 -0.00011 0.00000 0.00056 0.00061 2.03115 A14 1.64130 0.00053 0.00000 0.00938 0.00912 1.65042 A15 1.72751 -0.00167 0.00000 -0.01763 -0.01729 1.71022 A16 1.98224 -0.00022 0.00000 0.00063 0.00065 1.98289 A17 1.88540 -0.00016 0.00000 -0.00651 -0.00668 1.87871 A18 1.92246 -0.00024 0.00000 0.00142 0.00143 1.92389 A19 1.91277 -0.00106 0.00000 -0.00663 -0.00650 1.90627 A20 1.90401 0.00162 0.00000 0.00835 0.00811 1.91213 A21 1.85244 0.00004 0.00000 0.00264 0.00282 1.85527 A22 1.99109 0.00055 0.00000 -0.00701 -0.00724 1.98385 A23 1.90577 -0.00116 0.00000 -0.00116 -0.00103 1.90475 A24 1.91876 0.00077 0.00000 0.00083 0.00084 1.91960 A25 1.86723 -0.00029 0.00000 0.00473 0.00496 1.87219 A26 1.92295 -0.00039 0.00000 0.00108 0.00098 1.92393 A27 1.85215 0.00047 0.00000 0.00225 0.00221 1.85435 A28 2.09308 -0.00054 0.00000 -0.00255 -0.00273 2.09035 A29 2.10998 0.00006 0.00000 -0.00877 -0.00847 2.10151 A30 1.64262 0.00144 0.00000 0.03697 0.03694 1.67955 A31 2.02257 0.00037 0.00000 0.00679 0.00665 2.02922 A32 1.66897 -0.00010 0.00000 -0.00441 -0.00463 1.66434 A33 1.71892 -0.00108 0.00000 -0.02124 -0.02107 1.69785 A34 1.57250 0.00354 0.00000 0.00084 0.00014 1.57264 A35 1.78641 0.00157 0.00000 -0.02738 -0.02756 1.75885 A36 1.88615 -0.00153 0.00000 -0.00497 -0.00599 1.88016 A37 1.52286 0.00105 0.00000 0.01497 0.01547 1.53833 A38 1.72021 -0.00165 0.00000 0.01464 0.01471 1.73493 A39 2.21618 0.00045 0.00000 -0.01025 -0.01025 2.20594 A40 1.87394 -0.00033 0.00000 -0.00236 -0.00202 1.87191 A41 2.10134 0.00079 0.00000 0.00161 0.00111 2.10245 A42 1.87623 -0.00321 0.00000 0.00116 0.00045 1.87668 A43 1.57212 0.00101 0.00000 -0.03759 -0.03750 1.53462 A44 1.69365 0.00022 0.00000 0.04803 0.04812 1.74178 A45 2.20951 0.00011 0.00000 -0.00044 -0.00072 2.20878 A46 1.86305 0.00224 0.00000 0.00160 0.00125 1.86430 A47 2.11061 -0.00156 0.00000 -0.00306 -0.00236 2.10825 A48 1.81768 -0.00167 0.00000 0.00730 0.00665 1.82433 A49 1.90928 -0.00385 0.00000 -0.00148 -0.00187 1.90741 A50 2.34843 0.00071 0.00000 0.00289 0.00252 2.35095 A51 2.01752 0.00367 0.00000 0.00465 0.00428 2.02180 A52 1.22712 -0.00201 0.00000 -0.03367 -0.03385 1.19327 A53 1.64763 0.00067 0.00000 -0.00205 -0.00194 1.64569 A54 1.85032 0.00040 0.00000 0.02426 0.02394 1.87426 A55 1.90274 -0.00060 0.00000 0.00038 0.00000 1.90274 A56 2.36640 -0.00042 0.00000 -0.00871 -0.00850 2.35789 A57 2.01395 0.00104 0.00000 0.00845 0.00859 2.02254 A58 1.87510 0.00250 0.00000 0.00335 0.00331 1.87841 A59 1.22859 -0.00196 0.00000 -0.02876 -0.02874 1.19985 D1 0.00612 0.00042 0.00000 -0.00035 -0.00012 0.00599 D2 2.95071 0.00187 0.00000 0.01127 0.01108 2.96179 D3 -2.97746 -0.00107 0.00000 0.03314 0.03372 -2.94374 D4 -0.03287 0.00039 0.00000 0.04477 0.04493 0.01206 D5 -1.36645 -0.00301 0.00000 0.03958 0.04019 -1.32626 D6 1.57814 -0.00155 0.00000 0.05121 0.05139 1.62953 D7 0.56517 -0.00105 0.00000 0.01919 0.01908 0.58426 D8 -2.94902 -0.00133 0.00000 0.00649 0.00665 -2.94236 D9 -1.16104 -0.00169 0.00000 0.00279 0.00297 -1.15807 D10 -2.73467 0.00050 0.00000 -0.01446 -0.01488 -2.74955 D11 0.03433 0.00022 0.00000 -0.02717 -0.02731 0.00702 D12 1.82230 -0.00015 0.00000 -0.03086 -0.03099 1.79131 D13 2.15241 0.00210 0.00000 0.03296 0.03237 2.18478 D14 -1.36178 0.00182 0.00000 0.02025 0.01994 -1.34184 D15 1.88130 0.00143 0.00000 0.04487 0.04365 1.92496 D16 -1.09877 -0.00008 0.00000 0.07919 0.07824 -1.02053 D17 0.18324 0.00101 0.00000 0.01112 0.01050 0.19375 D18 1.33852 -0.00071 0.00000 -0.03794 -0.03808 1.30044 D19 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1.14646 0.00062 0.00000 0.04189 0.04187 1.18833 D38 -0.86964 0.00080 0.00000 0.04164 0.04150 -0.82814 D39 -1.22923 -0.00261 0.00000 0.01429 0.01465 -1.21458 D40 2.92838 -0.00101 0.00000 0.02696 0.02720 2.95558 D41 0.91228 -0.00084 0.00000 0.02671 0.02682 0.93910 D42 -0.96189 0.00075 0.00000 -0.05248 -0.05264 -1.01453 D43 3.07471 0.00104 0.00000 -0.03706 -0.03741 3.03731 D44 0.95936 0.00245 0.00000 -0.03218 -0.03224 0.92712 D45 1.15713 -0.00041 0.00000 -0.05610 -0.05615 1.10098 D46 -1.08945 -0.00012 0.00000 -0.04068 -0.04092 -1.13037 D47 3.07838 0.00129 0.00000 -0.03580 -0.03576 3.04263 D48 -3.07556 -0.00068 0.00000 -0.05636 -0.05645 -3.13202 D49 0.96104 -0.00039 0.00000 -0.04095 -0.04122 0.91982 D50 -1.15432 0.00102 0.00000 -0.03606 -0.03605 -1.19037 D51 0.03529 -0.00007 0.00000 0.00009 0.00039 0.03568 D52 -2.05260 0.00077 0.00000 -0.00053 -0.00048 -2.05308 D53 2.20531 0.00043 0.00000 -0.00304 -0.00302 2.20229 D54 2.14556 -0.00118 0.00000 -0.01262 -0.01237 2.13319 D55 0.05767 -0.00035 0.00000 -0.01324 -0.01324 0.04443 D56 -1.96761 -0.00068 0.00000 -0.01575 -0.01578 -1.98339 D57 -2.11634 -0.00081 0.00000 -0.00845 -0.00807 -2.12441 D58 2.07895 0.00002 0.00000 -0.00907 -0.00893 2.07001 D59 0.05367 -0.00031 0.00000 -0.01158 -0.01148 0.04219 D60 -0.56877 -0.00041 0.00000 0.00237 0.00213 -0.56664 D61 1.61805 0.00027 0.00000 0.00994 0.00964 1.62769 D62 -2.60554 -0.00012 0.00000 0.00786 0.00772 -2.59782 D63 -0.56472 0.00095 0.00000 -0.01698 -0.01701 -0.58173 D64 2.93149 0.00128 0.00000 -0.00178 -0.00205 2.92944 D65 1.14643 0.00248 0.00000 0.02312 0.02287 1.16929 D66 1.54477 -0.00036 0.00000 -0.01948 -0.01934 1.52543 D67 -1.24221 -0.00004 0.00000 -0.00428 -0.00438 -1.24659 D68 -3.02727 0.00116 0.00000 0.02061 0.02053 -3.00674 D69 -2.73248 -0.00017 0.00000 -0.01369 -0.01350 -2.74599 D70 0.76372 0.00015 0.00000 0.00151 0.00146 0.76518 D71 -1.02134 0.00136 0.00000 0.02640 0.02637 -0.99497 D72 1.06278 -0.00142 0.00000 -0.06129 -0.06142 1.00136 D73 -2.98369 -0.00085 0.00000 -0.06758 -0.06773 -3.05142 D74 -0.88342 0.00006 0.00000 -0.06328 -0.06346 -0.94688 D75 -1.04280 -0.00109 0.00000 -0.06388 -0.06400 -1.10680 D76 1.19392 -0.00051 0.00000 -0.07017 -0.07032 1.12360 D77 -2.98900 0.00039 0.00000 -0.06587 -0.06604 -3.05504 D78 -3.08960 -0.00124 0.00000 -0.06591 -0.06608 3.12751 D79 -0.85288 -0.00066 0.00000 -0.07220 -0.07239 -0.92527 D80 1.24738 0.00024 0.00000 -0.06790 -0.06811 1.17927 D81 -0.46116 -0.00133 0.00000 -0.04904 -0.04936 -0.51051 D82 -0.35257 0.00060 0.00000 -0.04158 -0.04149 -0.39406 D83 -0.05664 0.00110 0.00000 0.06415 0.06408 0.00744 D84 1.75226 -0.00019 0.00000 0.01438 0.01401 1.76627 D85 -1.85854 0.00121 0.00000 0.00946 0.00946 -1.84908 D86 -1.81101 0.00075 0.00000 0.05306 0.05319 -1.75782 D87 -0.00211 -0.00054 0.00000 0.00329 0.00312 0.00101 D88 2.67028 0.00086 0.00000 -0.00163 -0.00143 2.66885 D89 1.78351 -0.00153 0.00000 0.07765 0.07736 1.86087 D90 -2.69078 -0.00282 0.00000 0.02787 0.02729 -2.66349 D91 -0.01839 -0.00142 0.00000 0.02295 0.02274 0.00435 D92 1.95373 -0.00144 0.00000 -0.00093 -0.00175 1.95198 D93 -1.20420 -0.00039 0.00000 0.00926 0.00863 -1.19557 D94 -1.53590 0.00073 0.00000 0.01381 0.01392 -1.52198 D95 -0.00224 0.00098 0.00000 -0.00068 -0.00052 -0.00276 D96 3.12302 0.00203 0.00000 0.00950 0.00986 3.13288 D97 2.02300 -0.00129 0.00000 0.04005 0.03983 2.06282 D98 -2.72652 -0.00104 0.00000 0.02555 0.02539 -2.70114 D99 0.39873 0.00000 0.00000 0.03574 0.03577 0.43450 D100 -1.28619 0.00153 0.00000 0.05344 0.05330 -1.23288 D101 2.38453 -0.00102 0.00000 0.05776 0.05750 2.44203 D102 -1.89875 0.00419 0.00000 -0.05757 -0.05720 -1.95595 D103 1.38893 -0.00089 0.00000 -0.11326 -0.11316 1.27578 D104 0.03342 0.00137 0.00000 -0.03825 -0.03802 -0.00461 D105 -2.96208 -0.00371 0.00000 -0.09394 -0.09398 -3.05606 D106 2.73802 0.00314 0.00000 -0.04208 -0.04180 2.69622 D107 -0.25748 -0.00194 0.00000 -0.09777 -0.09776 -0.35524 D108 -0.03466 -0.00075 0.00000 0.03761 0.03753 0.00287 D109 2.99166 0.00312 0.00000 0.08151 0.08165 3.07331 D110 1.25657 -0.00192 0.00000 -0.05948 -0.05970 1.19686 D111 0.02306 -0.00004 0.00000 -0.02313 -0.02320 -0.00015 D112 -3.10588 -0.00084 0.00000 -0.03086 -0.03118 -3.13707 D113 0.18303 0.00043 0.00000 0.01394 0.01363 0.19666 D114 1.54435 -0.00208 0.00000 -0.01107 -0.01205 1.53229 D115 -1.61434 -0.00100 0.00000 -0.00048 -0.00122 -1.61556 Item Value Threshold Converged? Maximum Force 0.015784 0.000450 NO RMS Force 0.002923 0.000300 NO Maximum Displacement 0.150527 0.001800 NO RMS Displacement 0.039003 0.001200 NO Predicted change in Energy=-1.884790D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906395 0.463081 -0.083661 2 6 0 -0.496124 0.375324 -1.422388 3 6 0 0.599258 -0.433057 -1.722950 4 6 0 1.716807 -0.582051 -0.744994 5 6 0 1.276843 -0.455921 0.708366 6 6 0 -0.193198 -0.256101 0.874247 7 1 0 -1.867971 0.934046 0.173018 8 1 0 -1.128421 0.787435 -2.225312 9 1 0 -0.588330 -0.366393 1.898129 10 1 0 0.833471 -0.669877 -2.774613 11 1 0 1.789908 0.432983 1.173810 12 1 0 1.614692 -1.354022 1.290789 13 1 0 2.478189 0.216089 -0.972520 14 1 0 2.236520 -1.565548 -0.896289 15 6 0 -0.751461 -2.236899 0.147502 16 6 0 -0.352459 -2.327860 -1.189480 17 1 0 -0.231881 -2.660083 1.008114 18 1 0 0.536095 -2.835669 -1.569790 19 6 0 -1.580611 -2.232738 -2.010346 20 6 0 -2.225263 -2.091687 0.157138 21 8 0 -2.693507 -2.093185 -1.165476 22 8 0 -3.076329 -1.982081 1.022752 23 8 0 -1.825539 -2.326604 -3.200001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402930 0.000000 3 C 2.399442 1.394159 0.000000 4 C 2.900147 2.504495 1.492486 0.000000 5 C 2.497679 2.893872 2.524073 1.523723 0.000000 6 C 1.394081 2.401040 2.721164 2.525134 1.492804 7 H 1.101054 2.177029 3.398659 3.998991 3.479721 8 H 2.177423 1.101963 2.174130 3.487428 3.992204 9 H 2.171793 3.403598 3.811433 3.513725 2.214141 10 H 3.398816 2.165359 1.103147 2.215254 3.517598 11 H 2.975264 3.459699 3.249446 2.171969 1.126954 12 H 3.398067 3.848053 3.310877 2.179628 1.122473 13 H 3.508060 3.012354 2.124834 1.126277 2.172603 14 H 3.828005 3.392803 2.155583 1.122612 2.174206 15 C 2.714283 3.058343 2.928631 3.102808 2.756895 16 C 3.052709 2.717000 2.186466 2.743588 3.124196 17 H 3.376551 3.897546 3.620656 3.344994 2.687829 18 H 3.895011 3.376046 2.408318 2.674540 3.376670 19 C 3.381437 2.885098 2.841351 3.898569 4.325912 20 C 2.885175 3.401612 3.776732 4.316567 3.904398 21 O 3.301301 3.314820 3.729491 4.680940 4.685680 22 O 3.451315 4.265387 4.842344 5.297090 4.623647 23 O 4.282376 3.496808 3.412746 4.649595 5.329124 6 7 8 9 10 6 C 0.000000 7 H 2.170953 0.000000 8 H 3.401599 2.514044 0.000000 9 H 1.103009 2.510902 4.315760 0.000000 10 H 3.813061 4.308003 2.504897 4.893683 0.000000 11 H 2.120680 3.825275 4.494031 2.611447 4.209646 12 H 2.155784 4.314349 4.947067 2.489494 4.195933 13 H 3.281740 4.551574 3.860514 4.240690 2.595684 14 H 3.279173 4.923234 4.315746 4.150485 2.509756 15 C 2.182516 3.361865 3.862504 2.567119 3.675095 16 C 2.928569 3.846193 3.373444 3.665558 2.582243 17 H 2.408017 4.036327 4.810843 2.486000 4.405101 18 H 3.627583 4.798715 4.040694 4.403194 2.496134 19 C 3.762032 3.857223 3.061393 4.443426 2.975638 20 C 2.830708 3.046796 3.894672 2.947412 4.469067 21 O 3.713071 3.411334 3.445390 4.098689 4.129733 22 O 3.363556 3.268940 4.691959 3.093036 5.606103 23 O 4.852939 4.691577 3.336649 5.600361 3.161650 11 12 13 14 15 11 H 0.000000 12 H 1.799381 0.000000 13 H 2.264400 2.886770 0.000000 14 H 2.911855 2.283576 1.799569 0.000000 15 C 3.826243 2.772230 4.207403 3.235466 0.000000 16 C 4.218665 3.312065 3.811996 2.714755 1.398212 17 H 3.698938 2.279371 4.420380 3.304203 1.090735 18 H 4.447862 3.397287 3.666292 2.226714 2.228322 19 C 5.348394 4.677563 4.852597 4.031966 2.311669 20 C 4.850688 4.071187 5.359516 4.614546 1.480969 21 O 5.652857 5.013998 5.667135 4.965484 2.348639 22 O 5.434668 4.740462 6.298074 5.664149 2.497200 23 O 6.310072 5.740061 5.472572 4.731450 3.516741 16 17 18 19 20 16 C 0.000000 17 H 2.225833 0.000000 18 H 1.091803 2.695590 0.000000 19 C 1.480279 3.333586 2.244562 0.000000 20 C 2.318739 2.240715 3.340791 2.265714 0.000000 21 O 2.352903 3.332487 3.338424 1.404214 1.403055 22 O 3.526047 2.924173 4.527637 3.391119 1.218858 23 O 2.492421 4.512116 2.914456 1.218229 3.389005 21 22 23 21 O 0.000000 22 O 2.224239 0.000000 23 O 2.224218 4.417558 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 -0.846221 0.702679 1.430794 2 6 0 -0.850717 -0.700204 1.441400 3 6 0 -1.313898 -1.365025 0.306871 4 6 0 -2.402861 -0.770721 -0.522874 5 6 0 -2.417618 0.752876 -0.509977 6 6 0 -1.311391 1.356089 0.290560 7 1 0 -0.321636 1.262582 2.220502 8 1 0 -0.338701 -1.251268 2.246689 9 1 0 -1.152781 2.440343 0.164607 10 1 0 -1.161223 -2.453134 0.208679 11 1 0 -3.388054 1.109098 -0.061219 12 1 0 -2.394888 1.145659 -1.561238 13 1 0 -3.383856 -1.154421 -0.124222 14 1 0 -2.328121 -1.136851 -1.581468 15 6 0 0.287997 0.686786 -1.035099 16 6 0 0.294184 -0.711356 -1.022573 17 1 0 -0.136370 1.325112 -1.811086 18 1 0 -0.123193 -1.370334 -1.786497 19 6 0 1.467682 -1.127269 -0.221859 20 6 0 1.458921 1.138269 -0.248734 21 8 0 2.150229 0.014374 0.228252 22 8 0 1.930454 2.220820 0.053514 23 8 0 1.985861 -2.196386 0.047510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2632370 0.8543386 0.6502436 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 468.6569228629 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999726 -0.018365 0.004136 0.013912 Ang= -2.68 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) = -0.510078616789E-01 A.U. after 15 cycles NFock= 14 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 0.002841154 -0.005060007 0.003899785 2 6 0.004951082 -0.005207100 -0.000025440 3 6 -0.001648832 0.008380254 0.001164757 4 6 -0.002382467 -0.000536178 -0.000282434 5 6 -0.002330760 0.000126690 -0.000087096 6 6 0.000661701 0.007503646 -0.003488443 7 1 0.000587558 0.000469605 -0.000408543 8 1 0.000764723 -0.000081698 0.001012197 9 1 0.000063340 0.000469672 -0.000944136 10 1 0.000058842 -0.000248372 0.000995066 11 1 -0.000338864 -0.000221335 -0.000360840 12 1 -0.000517508 -0.000155356 -0.000361151 13 1 -0.000646822 0.000077306 0.000051936 14 1 -0.000171648 0.000011873 -0.000688310 15 6 0.005429535 -0.004596857 0.005008960 16 6 0.005631051 -0.002129682 0.000501785 17 1 0.001593953 0.000480901 0.001668113 18 1 0.001115011 0.000628158 -0.000607003 19 6 -0.002132774 -0.006593646 -0.005779605 20 6 -0.004224256 0.002112365 0.003942964 21 8 -0.005629880 0.002236507 -0.002473967 22 8 -0.003228580 0.000041857 0.005104959 23 8 -0.000445561 0.002291397 -0.007843556 ------------------------------------------------------------------- Cartesian Forces: Max 0.008380254 RMS 0.003061467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009584156 RMS 0.001730075 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 14 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04766 -0.00008 0.00387 0.01492 0.01546 Eigenvalues --- 0.02009 0.02179 0.02517 0.02765 0.02979 Eigenvalues --- 0.03079 0.03146 0.03264 0.03588 0.03759 Eigenvalues --- 0.04188 0.04483 0.04611 0.05173 0.05420 Eigenvalues --- 0.05618 0.05944 0.06215 0.06567 0.07258 Eigenvalues --- 0.07369 0.07491 0.08451 0.08699 0.08749 Eigenvalues --- 0.10149 0.10384 0.10729 0.11081 0.12616 Eigenvalues --- 0.13482 0.14725 0.15582 0.17689 0.22538 Eigenvalues --- 0.23859 0.24871 0.27052 0.30139 0.30596 Eigenvalues --- 0.31296 0.31429 0.31435 0.32048 0.32071 Eigenvalues --- 0.32632 0.32685 0.32701 0.32837 0.33605 Eigenvalues --- 0.34032 0.34491 0.39700 0.41072 0.42352 Eigenvalues --- 0.47534 0.86539 0.980541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 R4 D107 D90 1 0.44827 0.42325 0.22927 0.20132 -0.16451 D97 D106 D88 D98 D99 1 -0.15767 0.15669 0.14528 -0.14274 -0.13663 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02905 0.04424 0.00531 -0.04766 2 R2 0.04628 -0.11898 0.00052 -0.00008 3 R3 -0.00511 -0.00398 0.00009 0.00387 4 R4 0.21117 0.22927 -0.00116 0.01492 5 R5 0.04292 -0.12940 0.00000 0.01546 6 R6 -0.00237 -0.00500 0.00094 0.02009 7 R7 0.01578 -0.05247 -0.00038 0.02179 8 R8 0.00543 -0.00934 -0.00151 0.02517 9 R9 -0.20691 0.44827 0.00039 0.02765 10 R10 0.00313 -0.02111 0.00041 0.02979 11 R11 -0.00184 -0.00747 -0.00048 0.03079 12 R12 -0.00226 -0.00361 -0.00025 0.03146 13 R13 0.01721 -0.04476 0.00034 0.03264 14 R14 -0.00238 -0.00336 -0.00011 0.03588 15 R15 -0.00122 -0.00313 -0.00057 0.03759 16 R16 0.00545 -0.00982 -0.00029 0.04188 17 R17 -0.23388 0.42325 -0.00027 0.04483 18 R18 0.46067 0.05556 -0.00062 0.04611 19 R19 0.16689 0.06210 -0.00111 0.05173 20 R20 0.05944 -0.08182 0.00099 0.05420 21 R21 0.01173 -0.00588 -0.00004 0.05618 22 R22 0.00338 -0.00517 0.00129 0.05944 23 R23 0.00769 -0.00626 -0.00021 0.06215 24 R24 0.00335 0.00786 0.00058 0.06567 25 R25 0.00159 0.01914 -0.00064 0.07258 26 R26 0.00158 0.00781 -0.00042 0.07369 27 R27 0.00034 0.01992 -0.00020 0.07491 28 R28 0.00021 0.00769 0.00022 0.08451 29 A1 -0.01363 0.02189 -0.00025 0.08699 30 A2 0.02812 -0.01942 -0.00005 0.08749 31 A3 0.00414 -0.01656 -0.00052 0.10149 32 A4 -0.01186 -0.00948 0.00018 0.10384 33 A5 -0.08234 0.04465 0.00014 0.10729 34 A6 0.08358 -0.06080 -0.00058 0.11081 35 A7 -0.01565 0.01822 0.00142 0.12616 36 A8 0.02237 -0.02080 0.00133 0.13482 37 A9 -0.00387 -0.00328 0.00078 0.14725 38 A10 -0.03758 0.00832 0.00000 0.15582 39 A11 -0.01207 0.01327 0.00193 0.17689 40 A12 0.05357 -0.02947 -0.00139 0.22538 41 A13 -0.00086 0.02620 0.00053 0.23859 42 A14 0.05326 -0.03309 0.00069 0.24871 43 A15 0.02871 -0.06681 0.00180 0.27052 44 A16 -0.01668 0.01382 0.00020 0.30139 45 A17 0.00522 -0.00530 -0.00012 0.30596 46 A18 -0.00093 0.00809 0.00006 0.31296 47 A19 0.00200 -0.01163 -0.00029 0.31429 48 A20 0.01105 -0.00319 0.00016 0.31435 49 A21 0.00028 -0.00318 -0.00112 0.32048 50 A22 -0.01017 0.01762 -0.00285 0.32071 51 A23 0.00078 -0.00308 0.00524 0.32632 52 A24 0.00422 0.01145 0.00068 0.32685 53 A25 0.00437 -0.02111 -0.00138 0.32701 54 A26 -0.00220 0.00974 0.00210 0.32837 55 A27 0.00397 -0.01813 0.00205 0.33605 56 A28 -0.03662 0.00055 0.00027 0.34032 57 A29 -0.01248 0.03809 0.00019 0.34491 58 A30 0.07357 -0.01524 -0.00583 0.39700 59 A31 0.00103 0.01059 -0.00827 0.41072 60 A32 0.04665 -0.02637 0.01175 0.42352 61 A33 0.00736 -0.09146 0.01237 0.47534 62 A34 -0.07414 0.06427 0.00559 0.86539 63 A35 -0.06460 0.03354 0.00880 0.98054 64 A36 -0.01757 -0.03610 0.000001000.00000 65 A37 0.07861 -0.08152 0.000001000.00000 66 A38 0.08528 -0.03131 0.000001000.00000 67 A39 -0.03922 0.03242 0.000001000.00000 68 A40 -0.00657 0.02959 0.000001000.00000 69 A41 -0.02496 0.01100 0.000001000.00000 70 A42 0.02241 -0.00505 0.000001000.00000 71 A43 0.05553 -0.08533 0.000001000.00000 72 A44 0.06894 -0.04496 0.000001000.00000 73 A45 -0.04194 0.03549 0.000001000.00000 74 A46 -0.01095 0.00994 0.000001000.00000 75 A47 -0.01717 0.02150 0.000001000.00000 76 A48 -0.02273 0.06944 0.000001000.00000 77 A49 0.00582 -0.01433 0.000001000.00000 78 A50 0.00322 0.01504 0.000001000.00000 79 A51 -0.00895 -0.00367 0.000001000.00000 80 A52 -0.07264 0.02298 0.000001000.00000 81 A53 0.02783 -0.00181 0.000001000.00000 82 A54 0.04893 -0.02310 0.000001000.00000 83 A55 0.00337 -0.02069 0.000001000.00000 84 A56 0.00520 0.02935 0.000001000.00000 85 A57 -0.00857 -0.00863 0.000001000.00000 86 A58 0.00831 -0.00444 0.000001000.00000 87 A59 -0.02937 0.01788 0.000001000.00000 88 D1 -0.01335 -0.03288 0.000001000.00000 89 D2 0.00323 -0.06831 0.000001000.00000 90 D3 -0.02727 0.00896 0.000001000.00000 91 D4 -0.01069 -0.02646 0.000001000.00000 92 D5 0.07852 -0.07582 0.000001000.00000 93 D6 0.09510 -0.11125 0.000001000.00000 94 D7 0.12444 -0.06412 0.000001000.00000 95 D8 -0.01825 0.08447 0.000001000.00000 96 D9 0.03340 -0.02422 0.000001000.00000 97 D10 0.14294 -0.10717 0.000001000.00000 98 D11 0.00025 0.04142 0.000001000.00000 99 D12 0.05190 -0.06727 0.000001000.00000 100 D13 0.08944 -0.06587 0.000001000.00000 101 D14 -0.05325 0.08272 0.000001000.00000 102 D15 0.02227 -0.05498 0.000001000.00000 103 D16 0.00811 -0.01563 0.000001000.00000 104 D17 -0.03299 0.00088 0.000001000.00000 105 D18 0.01928 -0.01031 0.000001000.00000 106 D19 0.02257 0.01254 0.000001000.00000 107 D20 0.00809 0.02854 0.000001000.00000 108 D21 0.03705 -0.03859 0.000001000.00000 109 D22 0.04034 -0.01574 0.000001000.00000 110 D23 0.02586 0.00026 0.000001000.00000 111 D24 0.06151 -0.04063 0.000001000.00000 112 D25 0.06480 -0.01778 0.000001000.00000 113 D26 0.05033 -0.00178 0.000001000.00000 114 D27 -0.13028 0.09428 0.000001000.00000 115 D28 0.02107 -0.05441 0.000001000.00000 116 D29 -0.04259 0.03909 0.000001000.00000 117 D30 -0.14983 0.13179 0.000001000.00000 118 D31 0.00152 -0.01690 0.000001000.00000 119 D32 -0.06215 0.07660 0.000001000.00000 120 D33 0.15331 -0.05878 0.000001000.00000 121 D34 0.15771 -0.04915 0.000001000.00000 122 D35 0.15493 -0.04668 0.000001000.00000 123 D36 0.00491 0.08246 0.000001000.00000 124 D37 0.00930 0.09209 0.000001000.00000 125 D38 0.00653 0.09456 0.000001000.00000 126 D39 0.06499 -0.00562 0.000001000.00000 127 D40 0.06938 0.00401 0.000001000.00000 128 D41 0.06661 0.00648 0.000001000.00000 129 D42 0.01445 0.02313 0.000001000.00000 130 D43 0.03411 0.01798 0.000001000.00000 131 D44 0.03738 0.01419 0.000001000.00000 132 D45 -0.00596 0.02112 0.000001000.00000 133 D46 0.01370 0.01597 0.000001000.00000 134 D47 0.01696 0.01218 0.000001000.00000 135 D48 0.00847 0.03042 0.000001000.00000 136 D49 0.02813 0.02527 0.000001000.00000 137 D50 0.03140 0.02149 0.000001000.00000 138 D51 -0.04174 -0.02962 0.000001000.00000 139 D52 -0.04125 -0.01208 0.000001000.00000 140 D53 -0.04886 0.00506 0.000001000.00000 141 D54 -0.04464 -0.03553 0.000001000.00000 142 D55 -0.04414 -0.01799 0.000001000.00000 143 D56 -0.05176 -0.00084 0.000001000.00000 144 D57 -0.03696 -0.04771 0.000001000.00000 145 D58 -0.03646 -0.03017 0.000001000.00000 146 D59 -0.04408 -0.01303 0.000001000.00000 147 D60 -0.02832 -0.06537 0.000001000.00000 148 D61 -0.04243 -0.04430 0.000001000.00000 149 D62 -0.03418 -0.06147 0.000001000.00000 150 D63 -0.09012 0.09623 0.000001000.00000 151 D64 0.04931 -0.05244 0.000001000.00000 152 D65 0.01651 0.06274 0.000001000.00000 153 D66 -0.09243 0.08866 0.000001000.00000 154 D67 0.04700 -0.06001 0.000001000.00000 155 D68 0.01420 0.05517 0.000001000.00000 156 D69 -0.08644 0.06051 0.000001000.00000 157 D70 0.05298 -0.08815 0.000001000.00000 158 D71 0.02019 0.02702 0.000001000.00000 159 D72 -0.01126 0.01278 0.000001000.00000 160 D73 -0.02704 0.00909 0.000001000.00000 161 D74 -0.03365 0.00426 0.000001000.00000 162 D75 0.00477 0.01971 0.000001000.00000 163 D76 -0.01102 0.01601 0.000001000.00000 164 D77 -0.01762 0.01118 0.000001000.00000 165 D78 -0.00654 0.02967 0.000001000.00000 166 D79 -0.02232 0.02598 0.000001000.00000 167 D80 -0.02892 0.02114 0.000001000.00000 168 D81 0.06427 -0.01893 0.000001000.00000 169 D82 0.11291 -0.02214 0.000001000.00000 170 D83 -0.00244 -0.02563 0.000001000.00000 171 D84 0.07017 -0.12665 0.000001000.00000 172 D85 -0.08457 0.02286 0.000001000.00000 173 D86 -0.07410 0.09679 0.000001000.00000 174 D87 -0.00149 -0.00423 0.000001000.00000 175 D88 -0.15623 0.14528 0.000001000.00000 176 D89 0.08378 -0.06349 0.000001000.00000 177 D90 0.15638 -0.16451 0.000001000.00000 178 D91 0.00165 -0.01500 0.000001000.00000 179 D92 0.01467 -0.03022 0.000001000.00000 180 D93 0.01284 -0.02410 0.000001000.00000 181 D94 -0.00211 -0.00221 0.000001000.00000 182 D95 0.00156 0.01272 0.000001000.00000 183 D96 -0.00028 0.01883 0.000001000.00000 184 D97 0.14963 -0.15767 0.000001000.00000 185 D98 0.15329 -0.14274 0.000001000.00000 186 D99 0.15145 -0.13663 0.000001000.00000 187 D100 -0.10816 0.03201 0.000001000.00000 188 D101 0.06593 -0.13436 0.000001000.00000 189 D102 -0.05260 0.03296 0.000001000.00000 190 D103 -0.05360 0.07759 0.000001000.00000 191 D104 -0.00436 0.01277 0.000001000.00000 192 D105 -0.00536 0.05740 0.000001000.00000 193 D106 -0.15657 0.15669 0.000001000.00000 194 D107 -0.15758 0.20132 0.000001000.00000 195 D108 0.00537 -0.00481 0.000001000.00000 196 D109 0.00670 -0.03881 0.000001000.00000 197 D110 -0.07189 0.02016 0.000001000.00000 198 D111 -0.00426 -0.00469 0.000001000.00000 199 D112 -0.00286 -0.00965 0.000001000.00000 200 D113 -0.02799 -0.00349 0.000001000.00000 201 D114 -0.08382 0.00941 0.000001000.00000 202 D115 -0.08572 0.01582 0.000001000.00000 RFO step: Lambda0=5.851658789D-04 Lambda=-1.74088158D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01806616 RMS(Int)= 0.00031875 Iteration 2 RMS(Cart)= 0.00030256 RMS(Int)= 0.00014122 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65115 0.00027 0.00000 -0.01020 -0.01013 2.64102 R2 2.63443 -0.00625 0.00000 0.00101 0.00098 2.63541 R3 2.08069 0.00014 0.00000 -0.00044 -0.00035 2.08034 R4 5.45219 0.00083 0.00000 0.00293 0.00300 5.45519 R5 2.63458 -0.00627 0.00000 0.00156 0.00157 2.63615 R6 2.08241 -0.00121 0.00000 -0.00227 -0.00227 2.08014 R7 2.82039 -0.00323 0.00000 -0.00132 -0.00139 2.81900 R8 2.08465 -0.00088 0.00000 -0.00096 -0.00096 2.08369 R9 4.13182 0.00176 0.00000 -0.06142 -0.06148 4.07034 R10 2.87942 -0.00088 0.00000 0.00037 0.00037 2.87979 R11 2.12835 -0.00039 0.00000 0.00016 0.00016 2.12852 R12 2.12143 0.00045 0.00000 0.00072 0.00082 2.12225 R13 2.82099 -0.00322 0.00000 -0.00188 -0.00188 2.81911 R14 2.12963 -0.00048 0.00000 -0.00128 -0.00128 2.12835 R15 2.12117 -0.00022 0.00000 0.00082 0.00082 2.12199 R16 2.08438 -0.00095 0.00000 -0.00120 -0.00120 2.08318 R17 4.12436 0.00181 0.00000 -0.05044 -0.05056 4.07380 R18 6.17740 0.00074 0.00000 0.13013 0.13017 6.30757 R19 4.20788 -0.00003 0.00000 0.01883 0.01893 4.22681 R20 2.64224 0.00631 0.00000 0.02645 0.02643 2.66867 R21 2.06119 0.00189 0.00000 0.00593 0.00593 2.06712 R22 2.79863 0.00674 0.00000 0.02335 0.02323 2.82186 R23 2.06321 0.00040 0.00000 0.00262 0.00255 2.06576 R24 2.79732 0.00958 0.00000 0.02351 0.02363 2.82096 R25 2.65358 0.00698 0.00000 0.01274 0.01277 2.66635 R26 2.30212 0.00757 0.00000 0.00629 0.00629 2.30841 R27 2.65139 0.00849 0.00000 0.01633 0.01622 2.66761 R28 2.30331 0.00517 0.00000 0.00478 0.00467 2.30798 A1 2.06440 -0.00011 0.00000 -0.00058 -0.00067 2.06373 A2 2.09972 0.00022 0.00000 0.00154 0.00144 2.10116 A3 1.72939 0.00073 0.00000 -0.00733 -0.00738 1.72201 A4 2.10280 0.00009 0.00000 0.00481 0.00448 2.10728 A5 1.28670 0.00154 0.00000 -0.00279 -0.00282 1.28388 A6 1.53087 -0.00119 0.00000 0.03850 0.03852 1.56940 A7 2.06208 0.00152 0.00000 0.00187 0.00181 2.06389 A8 2.09913 -0.00089 0.00000 0.00125 0.00119 2.10031 A9 2.10666 -0.00047 0.00000 0.00058 0.00048 2.10714 A10 2.10010 -0.00080 0.00000 -0.00703 -0.00713 2.09298 A11 2.09072 0.00089 0.00000 0.00271 0.00255 2.09327 A12 1.67890 0.00041 0.00000 0.00591 0.00596 1.68486 A13 2.03115 -0.00005 0.00000 -0.00501 -0.00510 2.02605 A14 1.65042 0.00025 0.00000 0.00719 0.00711 1.65753 A15 1.71022 -0.00082 0.00000 0.01195 0.01199 1.72221 A16 1.98289 -0.00006 0.00000 -0.00022 -0.00050 1.98239 A17 1.87871 -0.00009 0.00000 -0.00492 -0.00478 1.87394 A18 1.92389 -0.00018 0.00000 -0.00143 -0.00151 1.92238 A19 1.90627 -0.00065 0.00000 -0.00040 -0.00040 1.90587 A20 1.91213 0.00091 0.00000 0.00504 0.00529 1.91742 A21 1.85527 0.00003 0.00000 0.00190 0.00184 1.85711 A22 1.98385 0.00049 0.00000 -0.00095 -0.00128 1.98257 A23 1.90475 -0.00071 0.00000 0.00072 0.00077 1.90552 A24 1.91960 0.00039 0.00000 -0.00236 -0.00225 1.91735 A25 1.87219 -0.00026 0.00000 0.00503 0.00516 1.87735 A26 1.92393 -0.00025 0.00000 -0.00489 -0.00485 1.91908 A27 1.85435 0.00031 0.00000 0.00301 0.00298 1.85733 A28 2.09035 -0.00027 0.00000 0.00437 0.00436 2.09470 A29 2.10151 0.00010 0.00000 -0.00939 -0.00976 2.09175 A30 1.67955 0.00060 0.00000 0.00680 0.00683 1.68638 A31 2.02922 0.00018 0.00000 -0.00449 -0.00442 2.02480 A32 1.66434 -0.00039 0.00000 -0.01390 -0.01398 1.65035 A33 1.69785 -0.00023 0.00000 0.03251 0.03262 1.73047 A34 1.57264 0.00170 0.00000 -0.03792 -0.03785 1.53479 A35 1.75885 0.00097 0.00000 -0.02163 -0.02175 1.73711 A36 1.88016 -0.00073 0.00000 -0.00003 -0.00006 1.88009 A37 1.53833 0.00053 0.00000 0.01460 0.01462 1.55296 A38 1.73493 -0.00119 0.00000 0.01111 0.01112 1.74605 A39 2.20594 0.00024 0.00000 -0.00403 -0.00416 2.20177 A40 1.87191 -0.00008 0.00000 -0.00594 -0.00598 1.86593 A41 2.10245 0.00046 0.00000 -0.00243 -0.00261 2.09984 A42 1.87668 -0.00176 0.00000 0.00041 0.00039 1.87708 A43 1.53462 0.00064 0.00000 0.01172 0.01177 1.54639 A44 1.74178 -0.00013 0.00000 0.00739 0.00737 1.74915 A45 2.20878 -0.00002 0.00000 -0.00598 -0.00622 2.20256 A46 1.86430 0.00151 0.00000 0.00420 0.00428 1.86858 A47 2.10825 -0.00101 0.00000 -0.00819 -0.00826 2.09999 A48 1.82433 -0.00099 0.00000 0.00075 0.00042 1.82476 A49 1.90741 -0.00240 0.00000 -0.00557 -0.00601 1.90140 A50 2.35095 0.00046 0.00000 0.00135 0.00052 2.35147 A51 2.02180 0.00213 0.00000 0.00926 0.00843 2.03024 A52 1.19327 -0.00097 0.00000 -0.01250 -0.01245 1.18082 A53 1.64569 0.00033 0.00000 -0.00607 -0.00609 1.63960 A54 1.87426 0.00011 0.00000 0.02330 0.02330 1.89756 A55 1.90274 -0.00056 0.00000 -0.00029 -0.00043 1.90231 A56 2.35789 -0.00005 0.00000 -0.00649 -0.00630 2.35159 A57 2.02254 0.00062 0.00000 0.00673 0.00662 2.02916 A58 1.87841 0.00154 0.00000 0.00768 0.00774 1.88615 A59 1.19985 -0.00099 0.00000 -0.01841 -0.01860 1.18125 D1 0.00599 0.00024 0.00000 -0.01065 -0.01065 -0.00466 D2 2.96179 0.00118 0.00000 0.01162 0.01165 2.97344 D3 -2.94374 -0.00096 0.00000 -0.04480 -0.04478 -2.98852 D4 0.01206 -0.00002 0.00000 -0.02254 -0.02248 -0.01042 D5 -1.32626 -0.00188 0.00000 -0.00368 -0.00363 -1.32990 D6 1.62953 -0.00094 0.00000 0.01858 0.01867 1.64820 D7 0.58426 -0.00094 0.00000 0.00096 0.00085 0.58511 D8 -2.94236 -0.00090 0.00000 -0.02825 -0.02816 -2.97053 D9 -1.15807 -0.00078 0.00000 0.01224 0.01222 -1.14585 D10 -2.74955 0.00028 0.00000 0.03481 0.03476 -2.71479 D11 0.00702 0.00032 0.00000 0.00559 0.00574 0.01276 D12 1.79131 0.00044 0.00000 0.04609 0.04613 1.83744 D13 2.18478 0.00076 0.00000 -0.00892 -0.00908 2.17570 D14 -1.34184 0.00080 0.00000 -0.03814 -0.03810 -1.37994 D15 1.92496 0.00076 0.00000 0.00733 0.00768 1.93264 D16 -1.02053 -0.00045 0.00000 -0.02698 -0.02673 -1.04725 D17 0.19375 0.00059 0.00000 -0.00680 -0.00660 0.18714 D18 1.30044 -0.00052 0.00000 0.01152 0.01151 1.31195 D19 -0.59798 0.00015 0.00000 0.00875 0.00876 -0.58922 D20 -2.67196 -0.00067 0.00000 -0.00210 -0.00206 -2.67402 D21 -0.74066 -0.00028 0.00000 0.01041 0.01043 -0.73022 D22 -2.63908 0.00040 0.00000 0.00764 0.00768 -2.63140 D23 1.57012 -0.00042 0.00000 -0.00321 -0.00313 1.56699 D24 -2.88252 -0.00045 0.00000 0.01897 0.01898 -2.86354 D25 1.50224 0.00022 0.00000 0.01620 0.01623 1.51847 D26 -0.57174 -0.00060 0.00000 0.00535 0.00542 -0.56632 D27 -0.57603 0.00064 0.00000 -0.00733 -0.00718 -0.58321 D28 2.94748 0.00053 0.00000 0.02165 0.02177 2.96925 D29 1.15158 0.00102 0.00000 0.00331 0.00330 1.15488 D30 2.75219 -0.00027 0.00000 -0.02977 -0.02965 2.72254 D31 -0.00748 -0.00038 0.00000 -0.00079 -0.00071 -0.00818 D32 -1.80337 0.00012 0.00000 -0.01913 -0.01917 -1.82255 D33 0.52915 -0.00101 0.00000 0.03647 0.03638 0.56553 D34 -1.58388 -0.00010 0.00000 0.04057 0.04054 -1.54334 D35 2.68283 0.00001 0.00000 0.04183 0.04180 2.72464 D36 -2.98182 -0.00070 0.00000 0.01010 0.01015 -2.97167 D37 1.18833 0.00022 0.00000 0.01420 0.01431 1.20265 D38 -0.82814 0.00032 0.00000 0.01546 0.01558 -0.81256 D39 -1.21458 -0.00150 0.00000 0.02645 0.02645 -1.18813 D40 2.95558 -0.00059 0.00000 0.03056 0.03061 2.98619 D41 0.93910 -0.00048 0.00000 0.03182 0.03188 0.97098 D42 -1.01453 0.00047 0.00000 0.00767 0.00759 -1.00694 D43 3.03731 0.00060 0.00000 0.00961 0.00973 3.04704 D44 0.92712 0.00152 0.00000 0.01538 0.01542 0.94254 D45 1.10098 -0.00024 0.00000 0.00271 0.00259 1.10357 D46 -1.13037 -0.00010 0.00000 0.00466 0.00472 -1.12564 D47 3.04263 0.00081 0.00000 0.01043 0.01041 3.05304 D48 -3.13202 -0.00038 0.00000 0.00097 0.00088 -3.13113 D49 0.91982 -0.00024 0.00000 0.00292 0.00302 0.92284 D50 -1.19037 0.00067 0.00000 0.00868 0.00871 -1.18166 D51 0.03568 -0.00007 0.00000 -0.04573 -0.04572 -0.01003 D52 -2.05308 0.00044 0.00000 -0.05200 -0.05199 -2.10507 D53 2.20229 0.00026 0.00000 -0.05471 -0.05474 2.14754 D54 2.13319 -0.00068 0.00000 -0.05243 -0.05240 2.08079 D55 0.04443 -0.00017 0.00000 -0.05870 -0.05868 -0.01425 D56 -1.98339 -0.00035 0.00000 -0.06141 -0.06143 -2.04482 D57 -2.12441 -0.00050 0.00000 -0.04755 -0.04743 -2.17184 D58 2.07001 0.00002 0.00000 -0.05382 -0.05370 2.01631 D59 0.04219 -0.00017 0.00000 -0.05653 -0.05646 -0.01427 D60 -0.56664 -0.00023 0.00000 -0.02308 -0.02278 -0.58942 D61 1.62769 0.00021 0.00000 -0.02078 -0.02072 1.60697 D62 -2.59782 -0.00006 0.00000 -0.01759 -0.01739 -2.61521 D63 -0.58173 0.00082 0.00000 0.02972 0.02978 -0.55195 D64 2.92944 0.00080 0.00000 0.05892 0.05897 2.98841 D65 1.16929 0.00123 0.00000 0.03023 0.03021 1.19951 D66 1.52543 0.00005 0.00000 0.03352 0.03355 1.55898 D67 -1.24659 0.00003 0.00000 0.06272 0.06274 -1.18385 D68 -3.00674 0.00046 0.00000 0.03403 0.03398 -2.97276 D69 -2.74599 0.00014 0.00000 0.03734 0.03741 -2.70858 D70 0.76518 0.00012 0.00000 0.06655 0.06660 0.83178 D71 -0.99497 0.00055 0.00000 0.03785 0.03784 -0.95712 D72 1.00136 -0.00072 0.00000 0.00055 0.00053 1.00189 D73 -3.05142 -0.00041 0.00000 0.00178 0.00169 -3.04973 D74 -0.94688 0.00008 0.00000 0.00251 0.00253 -0.94435 D75 -1.10680 -0.00048 0.00000 -0.00255 -0.00250 -1.10930 D76 1.12360 -0.00017 0.00000 -0.00133 -0.00135 1.12226 D77 -3.05504 0.00032 0.00000 -0.00060 -0.00050 -3.05555 D78 3.12751 -0.00054 0.00000 -0.00087 -0.00069 3.12682 D79 -0.92527 -0.00023 0.00000 0.00035 0.00046 -0.92481 D80 1.17927 0.00026 0.00000 0.00108 0.00130 1.18057 D81 -0.51051 -0.00071 0.00000 0.01540 0.01512 -0.49539 D82 -0.39406 0.00037 0.00000 0.04240 0.04225 -0.35181 D83 0.00744 0.00056 0.00000 -0.00507 -0.00507 0.00237 D84 1.76627 -0.00003 0.00000 0.00806 0.00796 1.77423 D85 -1.84908 0.00080 0.00000 -0.01531 -0.01534 -1.86442 D86 -1.75782 0.00033 0.00000 -0.02254 -0.02246 -1.78028 D87 0.00101 -0.00026 0.00000 -0.00941 -0.00943 -0.00843 D88 2.66885 0.00057 0.00000 -0.03278 -0.03273 2.63611 D89 1.86087 -0.00112 0.00000 0.00495 0.00492 1.86578 D90 -2.66349 -0.00171 0.00000 0.01808 0.01795 -2.64554 D91 0.00435 -0.00088 0.00000 -0.00529 -0.00535 -0.00100 D92 1.95198 -0.00079 0.00000 -0.01030 -0.01030 1.94168 D93 -1.19557 -0.00028 0.00000 -0.02283 -0.02280 -1.21837 D94 -1.52198 0.00025 0.00000 -0.00158 -0.00150 -1.52348 D95 -0.00276 0.00050 0.00000 -0.01292 -0.01284 -0.01559 D96 3.13288 0.00102 0.00000 -0.02545 -0.02533 3.10755 D97 2.06282 -0.00104 0.00000 0.02440 0.02439 2.08722 D98 -2.70114 -0.00079 0.00000 0.01306 0.01306 -2.68808 D99 0.43450 -0.00027 0.00000 0.00053 0.00056 0.43506 D100 -1.23288 0.00075 0.00000 -0.02196 -0.02206 -1.25494 D101 2.44203 -0.00083 0.00000 0.00132 0.00097 2.44300 D102 -1.95595 0.00251 0.00000 0.01725 0.01718 -1.93877 D103 1.27578 -0.00052 0.00000 -0.05795 -0.05796 1.21782 D104 -0.00461 0.00100 0.00000 0.02190 0.02189 0.01729 D105 -3.05606 -0.00202 0.00000 -0.05329 -0.05324 -3.10930 D106 2.69622 0.00204 0.00000 0.00061 0.00062 2.69684 D107 -0.35524 -0.00098 0.00000 -0.07459 -0.07451 -0.42975 D108 0.00287 -0.00069 0.00000 -0.02991 -0.02994 -0.02708 D109 3.07331 0.00165 0.00000 0.02916 0.02932 3.10263 D110 1.19686 -0.00076 0.00000 0.01123 0.01137 1.20824 D111 -0.00015 0.00013 0.00000 0.02651 0.02662 0.02647 D112 -3.13707 -0.00028 0.00000 0.03639 0.03656 -3.10051 D113 0.19666 0.00024 0.00000 -0.00416 -0.00419 0.19247 D114 1.53229 -0.00103 0.00000 -0.00013 -0.00036 1.53194 D115 -1.61556 -0.00049 0.00000 -0.01332 -0.01356 -1.62911 Item Value Threshold Converged? Maximum Force 0.009584 0.000450 NO RMS Force 0.001730 0.000300 NO Maximum Displacement 0.082309 0.001800 NO RMS Displacement 0.018081 0.001200 NO Predicted change in Energy=-6.726675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907066 0.463707 -0.088038 2 6 0 -0.505934 0.362125 -1.422942 3 6 0 0.587580 -0.450075 -1.723860 4 6 0 1.710635 -0.576699 -0.750193 5 6 0 1.270052 -0.475955 0.705166 6 6 0 -0.196191 -0.256837 0.871328 7 1 0 -1.846178 0.974962 0.173870 8 1 0 -1.130786 0.784084 -2.224930 9 1 0 -0.581892 -0.327523 1.901601 10 1 0 0.828566 -0.681361 -2.774691 11 1 0 1.800499 0.389427 1.193262 12 1 0 1.585564 -1.397500 1.263849 13 1 0 2.443727 0.248840 -0.973251 14 1 0 2.259801 -1.542077 -0.916612 15 6 0 -0.743722 -2.218633 0.165014 16 6 0 -0.338760 -2.318252 -1.184203 17 1 0 -0.228105 -2.651503 1.027171 18 1 0 0.550138 -2.835352 -1.554944 19 6 0 -1.574821 -2.251705 -2.018549 20 6 0 -2.231349 -2.089014 0.163554 21 8 0 -2.691452 -2.091606 -1.170996 22 8 0 -3.087569 -2.002734 1.030211 23 8 0 -1.808443 -2.317137 -3.215771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397567 0.000000 3 C 2.396848 1.394989 0.000000 4 C 2.893658 2.499432 1.491748 0.000000 5 C 2.500397 2.895747 2.523214 1.523921 0.000000 6 C 1.394601 2.396400 2.717838 2.523416 1.491808 7 H 1.100867 2.172932 3.399308 3.989043 3.478265 8 H 2.172326 1.100761 2.174167 3.478542 3.992141 9 H 2.165744 3.396170 3.811385 3.514226 2.209794 10 H 3.397308 2.167251 1.102639 2.210790 3.513760 11 H 2.996358 3.487822 3.268875 2.172210 1.126276 12 H 3.391887 3.832687 3.289375 2.178468 1.122907 13 H 3.472404 2.985893 2.120656 1.126364 2.172539 14 H 3.839108 3.395827 2.154168 1.123045 2.178619 15 C 2.699196 3.039483 2.909984 3.091507 2.717347 16 C 3.043657 2.696176 2.153931 2.724223 3.090640 17 H 3.377752 3.893866 3.616601 3.350007 2.661047 18 H 3.893462 3.369951 2.391543 2.663811 3.345614 19 C 3.397974 2.886066 2.829963 3.899820 4.320326 20 C 2.886763 3.391475 3.767600 4.319868 3.892957 21 O 3.299463 3.295567 3.708414 4.674440 4.671599 22 O 3.476838 4.274968 4.847925 5.312831 4.628777 23 O 4.281154 3.476954 3.384175 4.635957 5.314210 6 7 8 9 10 6 C 0.000000 7 H 2.173990 0.000000 8 H 3.397617 2.510471 0.000000 9 H 1.102372 2.505981 4.308737 0.000000 10 H 3.811011 4.311806 2.507753 4.897173 0.000000 11 H 2.123222 3.831483 4.520202 2.586803 4.223257 12 H 2.151705 4.312016 4.930461 2.499889 4.170816 13 H 3.259962 4.499603 3.824962 4.213234 2.592143 14 H 3.298555 4.937985 4.314951 4.182426 2.498344 15 C 2.155762 3.378541 3.857196 2.572590 3.671125 16 C 2.914613 3.868066 3.366736 3.680259 2.563536 17 H 2.399944 4.061716 4.816042 2.508122 4.410462 18 H 3.618362 4.821786 4.046567 4.417964 2.490981 19 C 3.772467 3.910463 3.075025 4.478388 2.968839 20 C 2.828371 3.088108 3.894969 2.973948 4.469659 21 O 3.709959 3.453548 3.437448 4.123480 4.117178 22 O 3.381341 3.337821 4.710764 3.137526 5.617777 23 O 4.852687 4.725358 3.325441 5.625877 3.134347 11 12 13 14 15 11 H 0.000000 12 H 1.801191 0.000000 13 H 2.264351 2.907146 0.000000 14 H 2.897108 2.286899 1.801227 0.000000 15 C 3.785807 2.703196 4.188544 3.263248 0.000000 16 C 4.190501 3.247116 3.791662 2.725173 1.412199 17 H 3.659246 2.217641 4.421806 3.346460 1.093870 18 H 4.417607 3.329432 3.665555 2.236734 2.238900 19 C 5.355754 4.635928 4.847072 4.052427 2.336614 20 C 4.843425 4.032079 5.349226 4.651486 1.493264 21 O 5.650033 4.970223 5.646845 4.988146 2.365315 22 O 5.444468 4.717951 6.299102 5.709351 2.507747 23 O 6.307894 5.694910 5.449228 4.736819 3.545849 16 17 18 19 20 16 C 0.000000 17 H 2.239080 0.000000 18 H 1.093151 2.703106 0.000000 19 C 1.492786 3.354086 2.251893 0.000000 20 C 2.334715 2.252823 3.353643 2.284528 0.000000 21 O 2.363621 3.348657 3.347907 1.410972 1.411640 22 O 3.543887 2.932140 4.539734 3.412525 1.221332 23 O 2.507436 4.540025 2.930835 1.221557 3.413316 21 22 23 21 O 0.000000 22 O 2.238329 0.000000 23 O 2.238677 4.445602 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 -0.843791 0.698069 1.436824 2 6 0 -0.837938 -0.699485 1.435301 3 6 0 -1.300118 -1.360510 0.297131 4 6 0 -2.402995 -0.765775 -0.512355 5 6 0 -2.401757 0.758135 -0.517944 6 6 0 -1.306109 1.357321 0.298159 7 1 0 -0.356981 1.256096 2.251398 8 1 0 -0.337812 -1.254290 2.243843 9 1 0 -1.173746 2.447634 0.203698 10 1 0 -1.158662 -2.449512 0.197755 11 1 0 -3.379230 1.130451 -0.100302 12 1 0 -2.343470 1.135625 -1.573891 13 1 0 -3.374957 -1.133788 -0.078131 14 1 0 -2.360373 -1.151199 -1.566330 15 6 0 0.267743 0.705262 -1.022871 16 6 0 0.272572 -0.706928 -1.021542 17 1 0 -0.148077 1.348422 -1.803891 18 1 0 -0.144876 -1.354673 -1.796876 19 6 0 1.469358 -1.140092 -0.241489 20 6 0 1.462114 1.144425 -0.241558 21 8 0 2.147506 0.003930 0.229860 22 8 0 1.951903 2.225997 0.044728 23 8 0 1.963555 -2.219589 0.046011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2556217 0.8579885 0.6500259 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 468.4348719958 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001199 -0.000957 0.001808 Ang= -0.27 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) = -0.514062985014E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-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 0.001109989 0.000589759 -0.002279470 2 6 -0.000185951 0.000526667 0.002212118 3 6 -0.000735480 -0.001376300 0.001330766 4 6 -0.000464597 0.000435818 0.000267495 5 6 -0.000179135 0.000210986 -0.000652878 6 6 0.000675481 -0.001467499 -0.001224789 7 1 0.000083994 -0.000418233 -0.000108384 8 1 0.000185374 -0.000044424 0.000101884 9 1 -0.000330220 -0.000642987 -0.000159243 10 1 -0.000321018 -0.000213411 0.000173144 11 1 -0.000156569 -0.000117031 -0.000297433 12 1 0.000039562 0.000288726 -0.000045113 13 1 -0.000131864 -0.000114750 0.000283777 14 1 -0.000361237 0.000348465 -0.000063466 15 6 -0.002929497 0.001469052 -0.001175328 16 6 -0.001998385 0.001893396 -0.000422468 17 1 -0.000369557 0.000012404 -0.000761753 18 1 -0.000376762 -0.000527809 0.000396371 19 6 0.000252610 -0.000024503 0.002289755 20 6 0.001586287 -0.000851536 -0.001843698 21 8 0.002537440 -0.000771122 0.001028488 22 8 0.001695875 0.000286983 -0.001995567 23 8 0.000373661 0.000507347 0.002945795 ------------------------------------------------------------------- Cartesian Forces: Max 0.002945795 RMS 0.001077117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003769678 RMS 0.000675938 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 14 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04854 -0.00054 0.00473 0.01497 0.01561 Eigenvalues --- 0.01961 0.02169 0.02528 0.02792 0.02991 Eigenvalues --- 0.03091 0.03144 0.03280 0.03591 0.03773 Eigenvalues --- 0.04176 0.04478 0.04614 0.05181 0.05402 Eigenvalues --- 0.05585 0.05955 0.06206 0.06538 0.07197 Eigenvalues --- 0.07276 0.07442 0.08400 0.08689 0.08764 Eigenvalues --- 0.10096 0.10354 0.10718 0.11027 0.12569 Eigenvalues --- 0.13488 0.14760 0.15678 0.17746 0.22544 Eigenvalues --- 0.23859 0.24963 0.27021 0.30175 0.30589 Eigenvalues --- 0.31297 0.31429 0.31436 0.32090 0.32134 Eigenvalues --- 0.32681 0.32691 0.32721 0.32833 0.33620 Eigenvalues --- 0.34031 0.34495 0.39751 0.41263 0.42633 Eigenvalues --- 0.47806 0.86432 0.981201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 D107 R4 D90 1 0.45102 0.42847 0.20422 0.20305 -0.16855 D97 D106 D88 D98 D30 1 -0.16199 0.16164 0.14321 -0.14289 0.13611 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02907 0.04996 -0.00132 -0.04854 2 R2 0.04866 -0.11603 0.00015 -0.00054 3 R3 -0.00499 -0.00337 0.00007 0.00473 4 R4 0.19873 0.20305 -0.00046 0.01497 5 R5 0.04538 -0.12480 -0.00043 0.01561 6 R6 -0.00240 -0.00413 -0.00022 0.01961 7 R7 0.01706 -0.04790 0.00021 0.02169 8 R8 0.00594 -0.00854 -0.00003 0.02528 9 R9 -0.21965 0.45102 -0.00019 0.02792 10 R10 0.00281 -0.01740 -0.00013 0.02991 11 R11 -0.00211 -0.00680 0.00009 0.03091 12 R12 -0.00199 -0.00240 -0.00005 0.03144 13 R13 0.01876 -0.04167 0.00011 0.03280 14 R14 -0.00249 -0.00225 -0.00016 0.03591 15 R15 -0.00140 -0.00276 -0.00005 0.03773 16 R16 0.00600 -0.00947 -0.00026 0.04176 17 R17 -0.24601 0.42847 0.00019 0.04478 18 R18 0.44124 -0.00219 0.00002 0.04614 19 R19 0.16303 0.04994 0.00046 0.05181 20 R20 0.06042 -0.07977 0.00051 0.05402 21 R21 0.01187 -0.00501 -0.00015 0.05585 22 R22 0.00279 0.00004 -0.00034 0.05955 23 R23 0.00800 -0.00624 0.00027 0.06206 24 R24 0.00181 0.01226 -0.00015 0.06538 25 R25 -0.00042 0.02244 0.00000 0.07197 26 R26 0.00086 0.00920 -0.00001 0.07276 27 R27 -0.00129 0.02340 0.00001 0.07442 28 R28 -0.00045 0.00907 -0.00031 0.08400 29 A1 -0.01415 0.02101 0.00018 0.08689 30 A2 0.02899 -0.01722 0.00016 0.08764 31 A3 0.00473 -0.01663 0.00031 0.10096 32 A4 -0.01253 -0.00977 0.00007 0.10354 33 A5 -0.08298 0.05185 -0.00028 0.10718 34 A6 0.08369 -0.06849 -0.00013 0.11027 35 A7 -0.01605 0.01850 -0.00026 0.12569 36 A8 0.02330 -0.02103 -0.00019 0.13488 37 A9 -0.00446 -0.00294 -0.00008 0.14760 38 A10 -0.03942 0.01111 -0.00008 0.15678 39 A11 -0.01470 0.01441 -0.00075 0.17746 40 A12 0.05454 -0.03055 0.00009 0.22544 41 A13 -0.00195 0.02669 -0.00081 0.23859 42 A14 0.05387 -0.03571 -0.00017 0.24963 43 A15 0.03179 -0.06529 -0.00116 0.27021 44 A16 -0.01760 0.01327 0.00015 0.30175 45 A17 0.00644 -0.00431 -0.00046 0.30589 46 A18 -0.00108 0.00770 -0.00030 0.31297 47 A19 0.00230 -0.01092 0.00013 0.31429 48 A20 0.01052 -0.00334 -0.00031 0.31436 49 A21 0.00042 -0.00375 0.00107 0.32090 50 A22 -0.01036 0.01804 0.00037 0.32134 51 A23 0.00093 -0.00327 -0.00088 0.32681 52 A24 0.00422 0.01168 -0.00073 0.32691 53 A25 0.00416 -0.02164 -0.00239 0.32721 54 A26 -0.00219 0.01022 -0.00086 0.32833 55 A27 0.00419 -0.01832 -0.00152 0.33620 56 A28 -0.03815 -0.00008 0.00007 0.34031 57 A29 -0.01502 0.04094 0.00067 0.34495 58 A30 0.07256 -0.02050 -0.00087 0.39751 59 A31 -0.00038 0.01276 0.00059 0.41263 60 A32 0.04918 -0.02131 -0.00058 0.42633 61 A33 0.01030 -0.09359 -0.00730 0.47806 62 A34 -0.07376 0.07228 -0.00260 0.86432 63 A35 -0.06202 0.04036 -0.00352 0.98120 64 A36 -0.01453 -0.03414 0.000001000.00000 65 A37 0.08073 -0.08238 0.000001000.00000 66 A38 0.08465 -0.03639 0.000001000.00000 67 A39 -0.04267 0.03529 0.000001000.00000 68 A40 -0.00700 0.02918 0.000001000.00000 69 A41 -0.02752 0.01472 0.000001000.00000 70 A42 0.02125 -0.00673 0.000001000.00000 71 A43 0.06065 -0.08207 0.000001000.00000 72 A44 0.06954 -0.04741 0.000001000.00000 73 A45 -0.04514 0.03736 0.000001000.00000 74 A46 -0.01150 0.01015 0.000001000.00000 75 A47 -0.01906 0.02255 0.000001000.00000 76 A48 -0.02968 0.06600 0.000001000.00000 77 A49 0.00665 -0.01421 0.000001000.00000 78 A50 0.00221 0.01560 0.000001000.00000 79 A51 -0.00892 -0.00187 0.000001000.00000 80 A52 -0.07200 0.02858 0.000001000.00000 81 A53 0.03016 -0.00040 0.000001000.00000 82 A54 0.04564 -0.03077 0.000001000.00000 83 A55 0.00368 -0.02068 0.000001000.00000 84 A56 0.00550 0.02884 0.000001000.00000 85 A57 -0.00919 -0.00805 0.000001000.00000 86 A58 0.00844 -0.00453 0.000001000.00000 87 A59 -0.02774 0.02492 0.000001000.00000 88 D1 -0.01095 -0.02862 0.000001000.00000 89 D2 0.00768 -0.06632 0.000001000.00000 90 D3 -0.02616 0.01477 0.000001000.00000 91 D4 -0.00752 -0.02294 0.000001000.00000 92 D5 0.08114 -0.07939 0.000001000.00000 93 D6 0.09977 -0.11709 0.000001000.00000 94 D7 0.12765 -0.06586 0.000001000.00000 95 D8 -0.01922 0.08412 0.000001000.00000 96 D9 0.03414 -0.02844 0.000001000.00000 97 D10 0.14681 -0.11009 0.000001000.00000 98 D11 -0.00006 0.03989 0.000001000.00000 99 D12 0.05330 -0.07267 0.000001000.00000 100 D13 0.09311 -0.06374 0.000001000.00000 101 D14 -0.05376 0.08624 0.000001000.00000 102 D15 0.02708 -0.05996 0.000001000.00000 103 D16 0.01151 -0.01825 0.000001000.00000 104 D17 -0.03119 0.00191 0.000001000.00000 105 D18 0.01909 -0.00913 0.000001000.00000 106 D19 0.02259 0.01505 0.000001000.00000 107 D20 0.00735 0.03233 0.000001000.00000 108 D21 0.03675 -0.03632 0.000001000.00000 109 D22 0.04026 -0.01214 0.000001000.00000 110 D23 0.02502 0.00514 0.000001000.00000 111 D24 0.06372 -0.04019 0.000001000.00000 112 D25 0.06723 -0.01600 0.000001000.00000 113 D26 0.05199 0.00127 0.000001000.00000 114 D27 -0.13186 0.09650 0.000001000.00000 115 D28 0.02351 -0.05392 0.000001000.00000 116 D29 -0.04418 0.03856 0.000001000.00000 117 D30 -0.15327 0.13611 0.000001000.00000 118 D31 0.00210 -0.01431 0.000001000.00000 119 D32 -0.06559 0.07817 0.000001000.00000 120 D33 0.15002 -0.07197 0.000001000.00000 121 D34 0.15364 -0.06354 0.000001000.00000 122 D35 0.15013 -0.06071 0.000001000.00000 123 D36 -0.00205 0.07024 0.000001000.00000 124 D37 0.00157 0.07867 0.000001000.00000 125 D38 -0.00194 0.08150 0.000001000.00000 126 D39 0.06149 -0.01692 0.000001000.00000 127 D40 0.06512 -0.00849 0.000001000.00000 128 D41 0.06160 -0.00566 0.000001000.00000 129 D42 0.01420 0.02557 0.000001000.00000 130 D43 0.03488 0.01828 0.000001000.00000 131 D44 0.03704 0.01501 0.000001000.00000 132 D45 -0.00678 0.02509 0.000001000.00000 133 D46 0.01390 0.01781 0.000001000.00000 134 D47 0.01606 0.01453 0.000001000.00000 135 D48 0.00853 0.03321 0.000001000.00000 136 D49 0.02920 0.02593 0.000001000.00000 137 D50 0.03137 0.02265 0.000001000.00000 138 D51 -0.03444 -0.01446 0.000001000.00000 139 D52 -0.03360 0.00358 0.000001000.00000 140 D53 -0.04157 0.02091 0.000001000.00000 141 D54 -0.03609 -0.01896 0.000001000.00000 142 D55 -0.03526 -0.00093 0.000001000.00000 143 D56 -0.04323 0.01641 0.000001000.00000 144 D57 -0.02829 -0.03166 0.000001000.00000 145 D58 -0.02746 -0.01362 0.000001000.00000 146 D59 -0.03543 0.00371 0.000001000.00000 147 D60 -0.02103 -0.05733 0.000001000.00000 148 D61 -0.03683 -0.03724 0.000001000.00000 149 D62 -0.02832 -0.05407 0.000001000.00000 150 D63 -0.09792 0.08630 0.000001000.00000 151 D64 0.04645 -0.06477 0.000001000.00000 152 D65 0.00945 0.04948 0.000001000.00000 153 D66 -0.10038 0.07843 0.000001000.00000 154 D67 0.04399 -0.07264 0.000001000.00000 155 D68 0.00698 0.04161 0.000001000.00000 156 D69 -0.09426 0.05009 0.000001000.00000 157 D70 0.05011 -0.10098 0.000001000.00000 158 D71 0.01310 0.01327 0.000001000.00000 159 D72 -0.01198 0.01882 0.000001000.00000 160 D73 -0.02953 0.01681 0.000001000.00000 161 D74 -0.03469 0.01266 0.000001000.00000 162 D75 0.00611 0.02614 0.000001000.00000 163 D76 -0.01144 0.02413 0.000001000.00000 164 D77 -0.01660 0.01998 0.000001000.00000 165 D78 -0.00621 0.03394 0.000001000.00000 166 D79 -0.02377 0.03193 0.000001000.00000 167 D80 -0.02893 0.02778 0.000001000.00000 168 D81 0.06300 -0.01787 0.000001000.00000 169 D82 0.10978 -0.02986 0.000001000.00000 170 D83 -0.00201 -0.02913 0.000001000.00000 171 D84 0.07435 -0.12578 0.000001000.00000 172 D85 -0.08449 0.02289 0.000001000.00000 173 D86 -0.07683 0.09119 0.000001000.00000 174 D87 -0.00048 -0.00547 0.000001000.00000 175 D88 -0.15932 0.14321 0.000001000.00000 176 D89 0.08452 -0.07190 0.000001000.00000 177 D90 0.16088 -0.16855 0.000001000.00000 178 D91 0.00204 -0.01988 0.000001000.00000 179 D92 0.01930 -0.02712 0.000001000.00000 180 D93 0.01809 -0.01961 0.000001000.00000 181 D94 -0.00270 -0.00358 0.000001000.00000 182 D95 0.00348 0.01553 0.000001000.00000 183 D96 0.00228 0.02304 0.000001000.00000 184 D97 0.15307 -0.16199 0.000001000.00000 185 D98 0.15926 -0.14289 0.000001000.00000 186 D99 0.15805 -0.13538 0.000001000.00000 187 D100 -0.10845 0.03401 0.000001000.00000 188 D101 0.06891 -0.13016 0.000001000.00000 189 D102 -0.05461 0.04140 0.000001000.00000 190 D103 -0.04919 0.08398 0.000001000.00000 191 D104 -0.00692 0.01811 0.000001000.00000 192 D105 -0.00151 0.06069 0.000001000.00000 193 D106 -0.16364 0.16164 0.000001000.00000 194 D107 -0.15822 0.20422 0.000001000.00000 195 D108 0.00884 -0.00810 0.000001000.00000 196 D109 0.00463 -0.04166 0.000001000.00000 197 D110 -0.07381 0.02712 0.000001000.00000 198 D111 -0.00764 -0.00441 0.000001000.00000 199 D112 -0.00683 -0.01083 0.000001000.00000 200 D113 -0.02779 -0.00265 0.000001000.00000 201 D114 -0.08604 0.01216 0.000001000.00000 202 D115 -0.08720 0.02002 0.000001000.00000 RFO step: Lambda0=3.568813442D-05 Lambda=-6.03696798D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.03945674 RMS(Int)= 0.00306996 Iteration 2 RMS(Cart)= 0.00244871 RMS(Int)= 0.00046514 Iteration 3 RMS(Cart)= 0.00000373 RMS(Int)= 0.00046513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64102 -0.00299 0.00000 -0.01607 -0.01560 2.62542 R2 2.63541 -0.00026 0.00000 -0.00951 -0.00971 2.62571 R3 2.08034 -0.00040 0.00000 -0.00183 -0.00180 2.07853 R4 5.45519 -0.00030 0.00000 0.06663 0.06646 5.52165 R5 2.63615 -0.00076 0.00000 -0.01279 -0.01276 2.62338 R6 2.08014 -0.00020 0.00000 -0.00237 -0.00237 2.07777 R7 2.81900 -0.00082 0.00000 -0.01372 -0.01431 2.80468 R8 2.08369 -0.00019 0.00000 -0.00239 -0.00239 2.08130 R9 4.07034 -0.00070 0.00000 -0.01710 -0.01762 4.05272 R10 2.87979 -0.00160 0.00000 -0.01168 -0.01155 2.86824 R11 2.12852 -0.00023 0.00000 -0.00198 -0.00198 2.12654 R12 2.12225 -0.00050 0.00000 -0.00384 -0.00356 2.11869 R13 2.81911 -0.00093 0.00000 -0.00954 -0.00952 2.80959 R14 2.12835 -0.00029 0.00000 -0.00381 -0.00381 2.12454 R15 2.12199 -0.00025 0.00000 -0.00050 -0.00050 2.12149 R16 2.08318 0.00001 0.00000 -0.00125 -0.00125 2.08193 R17 4.07380 -0.00075 0.00000 -0.00800 -0.00834 4.06546 R18 6.30757 -0.00043 0.00000 0.24992 0.25040 6.55796 R19 4.22681 -0.00027 0.00000 0.05432 0.05511 4.28192 R20 2.66867 -0.00268 0.00000 -0.00845 -0.00911 2.65956 R21 2.06712 -0.00078 0.00000 -0.00303 -0.00303 2.06408 R22 2.82186 -0.00318 0.00000 -0.01709 -0.01696 2.80490 R23 2.06576 -0.00025 0.00000 -0.00091 -0.00098 2.06478 R24 2.82096 -0.00377 0.00000 -0.01602 -0.01599 2.80497 R25 2.66635 -0.00318 0.00000 -0.00859 -0.00852 2.65783 R26 2.30841 -0.00299 0.00000 -0.00313 -0.00313 2.30527 R27 2.66761 -0.00346 0.00000 -0.00888 -0.00887 2.65874 R28 2.30798 -0.00230 0.00000 -0.00310 -0.00356 2.30442 A1 2.06373 0.00011 0.00000 0.00300 0.00264 2.06637 A2 2.10116 -0.00014 0.00000 -0.00101 -0.00025 2.10091 A3 1.72201 -0.00016 0.00000 -0.03019 -0.03022 1.69180 A4 2.10728 -0.00002 0.00000 0.00259 0.00170 2.10898 A5 1.28388 -0.00048 0.00000 -0.00216 -0.00240 1.28148 A6 1.56940 0.00033 0.00000 0.05873 0.05895 1.62835 A7 2.06389 -0.00005 0.00000 0.00007 -0.00067 2.06323 A8 2.10031 0.00007 0.00000 0.00101 0.00143 2.10174 A9 2.10714 -0.00005 0.00000 -0.00005 0.00024 2.10739 A10 2.09298 0.00002 0.00000 -0.01164 -0.01194 2.08104 A11 2.09327 -0.00012 0.00000 -0.00019 -0.00003 2.09324 A12 1.68486 0.00015 0.00000 0.00983 0.00993 1.69478 A13 2.02605 0.00001 0.00000 0.00519 0.00533 2.03138 A14 1.65753 0.00019 0.00000 0.00820 0.00755 1.66507 A15 1.72221 -0.00014 0.00000 -0.00165 -0.00146 1.72075 A16 1.98239 -0.00014 0.00000 -0.00209 -0.00343 1.97896 A17 1.87394 0.00011 0.00000 -0.00215 -0.00143 1.87250 A18 1.92238 0.00009 0.00000 0.00103 0.00041 1.92278 A19 1.90587 0.00008 0.00000 0.00046 0.00047 1.90634 A20 1.91742 -0.00010 0.00000 0.00121 0.00252 1.91994 A21 1.85711 -0.00003 0.00000 0.00172 0.00170 1.85881 A22 1.98257 -0.00026 0.00000 0.00220 0.00013 1.98270 A23 1.90552 0.00010 0.00000 0.00086 0.00133 1.90685 A24 1.91735 -0.00001 0.00000 0.00079 0.00154 1.91889 A25 1.87735 0.00009 0.00000 0.00115 0.00199 1.87934 A26 1.91908 0.00014 0.00000 -0.00089 -0.00047 1.91861 A27 1.85733 -0.00003 0.00000 -0.00454 -0.00486 1.85247 A28 2.09470 -0.00011 0.00000 0.00288 0.00276 2.09746 A29 2.09175 0.00004 0.00000 0.00104 0.00075 2.09250 A30 1.68638 0.00010 0.00000 0.01010 0.01012 1.69650 A31 2.02480 0.00003 0.00000 -0.00631 -0.00577 2.01903 A32 1.65035 0.00041 0.00000 -0.02093 -0.02146 1.62889 A33 1.73047 -0.00041 0.00000 0.01632 0.01636 1.74683 A34 1.53479 -0.00055 0.00000 -0.05397 -0.05441 1.48038 A35 1.73711 -0.00006 0.00000 -0.03844 -0.03980 1.69731 A36 1.88009 -0.00020 0.00000 -0.01203 -0.01255 1.86755 A37 1.55296 -0.00004 0.00000 -0.00148 -0.00137 1.55158 A38 1.74605 0.00057 0.00000 0.03273 0.03299 1.77904 A39 2.20177 0.00002 0.00000 0.00157 0.00135 2.20313 A40 1.86593 -0.00008 0.00000 0.00253 0.00256 1.86849 A41 2.09984 -0.00008 0.00000 -0.01310 -0.01292 2.08692 A42 1.87708 0.00015 0.00000 0.01126 0.01093 1.88801 A43 1.54639 -0.00002 0.00000 0.00779 0.00779 1.55418 A44 1.74915 0.00024 0.00000 -0.01827 -0.01809 1.73106 A45 2.20256 0.00016 0.00000 -0.00360 -0.00416 2.19841 A46 1.86858 -0.00047 0.00000 -0.00226 -0.00215 1.86643 A47 2.09999 0.00016 0.00000 0.00470 0.00528 2.10527 A48 1.82476 -0.00005 0.00000 0.02514 0.02306 1.84782 A49 1.90140 0.00076 0.00000 0.00171 0.00153 1.90293 A50 2.35147 -0.00011 0.00000 0.00054 0.00057 2.35204 A51 2.03024 -0.00065 0.00000 -0.00205 -0.00202 2.02822 A52 1.18082 0.00004 0.00000 -0.01658 -0.01686 1.16396 A53 1.63960 0.00002 0.00000 -0.00445 -0.00446 1.63514 A54 1.89756 0.00004 0.00000 0.03742 0.03751 1.93507 A55 1.90231 0.00032 0.00000 -0.00075 -0.00096 1.90134 A56 2.35159 -0.00004 0.00000 0.00302 0.00340 2.35499 A57 2.02916 -0.00029 0.00000 -0.00264 -0.00305 2.02611 A58 1.88615 -0.00052 0.00000 -0.00208 -0.00228 1.88387 A59 1.18125 0.00026 0.00000 -0.02462 -0.02552 1.15573 D1 -0.00466 -0.00008 0.00000 -0.03650 -0.03655 -0.04121 D2 2.97344 -0.00031 0.00000 -0.02946 -0.02949 2.94395 D3 -2.98852 0.00027 0.00000 -0.06929 -0.06912 -3.05764 D4 -0.01042 0.00004 0.00000 -0.06225 -0.06206 -0.07248 D5 -1.32990 0.00054 0.00000 -0.01854 -0.01808 -1.34797 D6 1.64820 0.00031 0.00000 -0.01150 -0.01101 1.63719 D7 0.58511 0.00052 0.00000 0.00269 0.00218 0.58730 D8 -2.97053 0.00042 0.00000 -0.00535 -0.00530 -2.97583 D9 -1.14585 0.00001 0.00000 0.02055 0.02070 -1.12515 D10 -2.71479 0.00016 0.00000 0.03526 0.03473 -2.68006 D11 0.01276 0.00006 0.00000 0.02723 0.02724 0.04000 D12 1.83744 -0.00036 0.00000 0.05312 0.05325 1.89068 D13 2.17570 0.00005 0.00000 -0.03465 -0.03536 2.14035 D14 -1.37994 -0.00005 0.00000 -0.04268 -0.04284 -1.42278 D15 1.93264 -0.00019 0.00000 -0.01982 -0.01866 1.91397 D16 -1.04725 0.00016 0.00000 -0.05346 -0.05212 -1.09938 D17 0.18714 -0.00019 0.00000 -0.01953 -0.01876 0.16838 D18 1.31195 0.00020 0.00000 0.03355 0.03367 1.34562 D19 -0.58922 -0.00014 0.00000 0.03140 0.03158 -0.55764 D20 -2.67402 0.00015 0.00000 0.02606 0.02640 -2.64762 D21 -0.73022 0.00005 0.00000 0.02282 0.02298 -0.70724 D22 -2.63140 -0.00029 0.00000 0.02067 0.02089 -2.61051 D23 1.56699 0.00001 0.00000 0.01533 0.01571 1.58270 D24 -2.86354 0.00010 0.00000 0.04020 0.04036 -2.82318 D25 1.51847 -0.00024 0.00000 0.03805 0.03827 1.55674 D26 -0.56632 0.00005 0.00000 0.03271 0.03308 -0.53324 D27 -0.58321 -0.00042 0.00000 -0.00539 -0.00461 -0.58782 D28 2.96925 -0.00020 0.00000 0.01178 0.01197 2.98122 D29 1.15488 -0.00010 0.00000 0.00768 0.00752 1.16240 D30 2.72254 -0.00021 0.00000 -0.01256 -0.01181 2.71073 D31 -0.00818 0.00002 0.00000 0.00461 0.00477 -0.00342 D32 -1.82255 0.00011 0.00000 0.00051 0.00032 -1.82223 D33 0.56553 0.00044 0.00000 0.08098 0.08042 0.64595 D34 -1.54334 0.00036 0.00000 0.08321 0.08296 -1.46038 D35 2.72464 0.00028 0.00000 0.08183 0.08153 2.80617 D36 -2.97167 0.00020 0.00000 0.06341 0.06337 -2.90829 D37 1.20265 0.00012 0.00000 0.06564 0.06591 1.26856 D38 -0.81256 0.00004 0.00000 0.06426 0.06448 -0.74808 D39 -1.18813 0.00015 0.00000 0.06681 0.06674 -1.12139 D40 2.98619 0.00006 0.00000 0.06904 0.06928 3.05547 D41 0.97098 -0.00001 0.00000 0.06767 0.06785 1.03883 D42 -1.00694 0.00015 0.00000 0.04090 0.04107 -0.96587 D43 3.04704 -0.00004 0.00000 0.03938 0.04004 3.08708 D44 0.94254 -0.00022 0.00000 0.03449 0.03462 0.97716 D45 1.10357 0.00023 0.00000 0.03220 0.03207 1.13564 D46 -1.12564 0.00004 0.00000 0.03068 0.03104 -1.09460 D47 3.05304 -0.00014 0.00000 0.02580 0.02562 3.07866 D48 -3.13113 0.00026 0.00000 0.03901 0.03893 -3.09220 D49 0.92284 0.00007 0.00000 0.03749 0.03790 0.96074 D50 -1.18166 -0.00011 0.00000 0.03261 0.03249 -1.14918 D51 -0.01003 -0.00002 0.00000 -0.10692 -0.10688 -0.11691 D52 -2.10507 -0.00002 0.00000 -0.11043 -0.11044 -2.21551 D53 2.14754 -0.00004 0.00000 -0.10590 -0.10623 2.04131 D54 2.08079 0.00009 0.00000 -0.11070 -0.11060 1.97019 D55 -0.01425 0.00008 0.00000 -0.11421 -0.11417 -0.12841 D56 -2.04482 0.00007 0.00000 -0.10968 -0.10995 -2.15477 D57 -2.17184 0.00004 0.00000 -0.10768 -0.10684 -2.27868 D58 2.01631 0.00003 0.00000 -0.11119 -0.11041 1.90590 D59 -0.01427 0.00002 0.00000 -0.10666 -0.10619 -0.12046 D60 -0.58942 0.00009 0.00000 -0.06865 -0.06746 -0.65688 D61 1.60697 -0.00010 0.00000 -0.06973 -0.06977 1.53720 D62 -2.61521 -0.00008 0.00000 -0.06758 -0.06691 -2.68212 D63 -0.55195 -0.00032 0.00000 0.07418 0.07448 -0.47747 D64 2.98841 -0.00023 0.00000 0.08034 0.08027 3.06868 D65 1.19951 0.00002 0.00000 0.07394 0.07388 1.27338 D66 1.55898 -0.00030 0.00000 0.07746 0.07764 1.63661 D67 -1.18385 -0.00021 0.00000 0.08361 0.08343 -1.10042 D68 -2.97276 0.00004 0.00000 0.07722 0.07704 -2.89572 D69 -2.70858 -0.00022 0.00000 0.07224 0.07273 -2.63584 D70 0.83178 -0.00012 0.00000 0.07840 0.07853 0.91031 D71 -0.95712 0.00012 0.00000 0.07200 0.07214 -0.88499 D72 1.00189 0.00000 0.00000 0.02879 0.02899 1.03088 D73 -3.04973 -0.00004 0.00000 0.02718 0.02716 -3.02257 D74 -0.94435 -0.00009 0.00000 0.01630 0.01669 -0.92766 D75 -1.10930 0.00002 0.00000 0.02805 0.02854 -1.08076 D76 1.12226 -0.00002 0.00000 0.02644 0.02672 1.14898 D77 -3.05555 -0.00006 0.00000 0.01555 0.01624 -3.03930 D78 3.12682 -0.00003 0.00000 0.03636 0.03663 -3.11974 D79 -0.92481 -0.00007 0.00000 0.03476 0.03480 -0.89001 D80 1.18057 -0.00012 0.00000 0.02387 0.02432 1.20490 D81 -0.49539 0.00009 0.00000 0.04290 0.04192 -0.45347 D82 -0.35181 -0.00002 0.00000 0.09975 0.09921 -0.25260 D83 0.00237 -0.00021 0.00000 -0.04402 -0.04420 -0.04183 D84 1.77423 -0.00005 0.00000 -0.02625 -0.02697 1.74726 D85 -1.86442 -0.00034 0.00000 -0.02714 -0.02738 -1.89180 D86 -1.78028 -0.00001 0.00000 -0.03300 -0.03281 -1.81310 D87 -0.00843 0.00016 0.00000 -0.01523 -0.01558 -0.02401 D88 2.63611 -0.00014 0.00000 -0.01612 -0.01600 2.62012 D89 1.86578 0.00031 0.00000 -0.01099 -0.01114 1.85465 D90 -2.64554 0.00047 0.00000 0.00678 0.00609 -2.63945 D91 -0.00100 0.00018 0.00000 0.00588 0.00568 0.00467 D92 1.94168 -0.00011 0.00000 -0.02109 -0.02114 1.92054 D93 -1.21837 -0.00012 0.00000 -0.04738 -0.04719 -1.26556 D94 -1.52348 0.00002 0.00000 -0.01095 -0.01072 -1.53420 D95 -0.01559 -0.00008 0.00000 -0.02185 -0.02170 -0.03729 D96 3.10755 -0.00009 0.00000 -0.04815 -0.04775 3.05979 D97 2.08722 0.00027 0.00000 0.00479 0.00469 2.09191 D98 -2.68808 0.00018 0.00000 -0.00612 -0.00629 -2.69437 D99 0.43506 0.00017 0.00000 -0.03241 -0.03234 0.40272 D100 -1.25494 -0.00033 0.00000 -0.06826 -0.06845 -1.32338 D101 2.44300 0.00015 0.00000 -0.06510 -0.06562 2.37738 D102 -1.93877 -0.00032 0.00000 0.00771 0.00812 -1.93066 D103 1.21782 -0.00015 0.00000 -0.00900 -0.00886 1.20896 D104 0.01729 -0.00022 0.00000 0.01192 0.01214 0.02943 D105 -3.10930 -0.00005 0.00000 -0.00479 -0.00484 -3.11415 D106 2.69684 -0.00048 0.00000 0.00842 0.00869 2.70553 D107 -0.42975 -0.00031 0.00000 -0.00829 -0.00829 -0.43804 D108 -0.02708 0.00017 0.00000 -0.02565 -0.02574 -0.05281 D109 3.10263 0.00003 0.00000 -0.01238 -0.01228 3.09035 D110 1.20824 -0.00003 0.00000 0.01026 0.00988 1.21812 D111 0.02647 -0.00006 0.00000 0.02930 0.02922 0.05569 D112 -3.10051 -0.00006 0.00000 0.05006 0.04968 -3.05083 D113 0.19247 -0.00006 0.00000 -0.01593 -0.01579 0.17669 D114 1.53194 0.00003 0.00000 -0.00389 -0.00404 1.52790 D115 -1.62911 0.00003 0.00000 -0.03159 -0.03145 -1.66056 Item Value Threshold Converged? Maximum Force 0.003770 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.190444 0.001800 NO RMS Displacement 0.040211 0.001200 NO Predicted change in Energy=-2.927615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.884898 0.484864 -0.086704 2 6 0 -0.514750 0.356657 -1.419647 3 6 0 0.567359 -0.457625 -1.724900 4 6 0 1.699377 -0.547297 -0.769248 5 6 0 1.264331 -0.517055 0.684563 6 6 0 -0.186184 -0.246018 0.866302 7 1 0 -1.783363 1.056567 0.188477 8 1 0 -1.151952 0.766785 -2.216319 9 1 0 -0.553242 -0.287305 1.904248 10 1 0 0.792766 -0.701377 -2.775045 11 1 0 1.832523 0.288649 1.224894 12 1 0 1.538978 -1.482879 1.186636 13 1 0 2.377681 0.327580 -0.971323 14 1 0 2.302464 -1.470873 -0.969987 15 6 0 -0.765280 -2.202320 0.183788 16 6 0 -0.330357 -2.318418 -1.149658 17 1 0 -0.276467 -2.630271 1.061833 18 1 0 0.570155 -2.836534 -1.488014 19 6 0 -1.542223 -2.271326 -2.005452 20 6 0 -2.244968 -2.090294 0.150913 21 8 0 -2.673259 -2.090406 -1.189260 22 8 0 -3.123916 -2.041170 0.994766 23 8 0 -1.750479 -2.350753 -3.204816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389311 0.000000 3 C 2.383489 1.388234 0.000000 4 C 2.865257 2.478409 1.484175 0.000000 5 C 2.493568 2.890709 2.508946 1.517810 0.000000 6 C 1.389464 2.386784 2.706831 2.514187 1.486770 7 H 1.099913 2.164560 3.388168 3.952100 3.465664 8 H 2.164730 1.099508 2.167188 3.457008 3.987704 9 H 2.161049 3.385919 3.802035 3.505634 2.200906 10 H 3.383623 2.160124 1.101376 2.206559 3.496460 11 H 3.023768 3.536653 3.295277 2.166365 1.124260 12 H 3.371733 3.793996 3.236083 2.174058 1.122642 13 H 3.384038 2.927115 2.112272 1.125318 2.166775 14 H 3.842444 3.388032 2.146429 1.121162 2.173712 15 C 2.703411 3.030204 2.909119 3.117998 2.685184 16 C 3.048898 2.694981 2.144609 2.720551 3.025277 17 H 3.375410 3.890535 3.632948 3.405231 2.642361 18 H 3.887484 3.373153 2.390675 2.651862 3.252991 19 C 3.422024 2.881868 2.796168 3.874074 4.265019 20 C 2.921932 3.383472 3.754126 4.334212 3.882658 21 O 3.323535 3.271141 3.668036 4.655915 4.635867 22 O 3.544520 4.287973 4.850743 5.348603 4.655734 23 O 4.302624 3.470436 3.338631 4.591944 5.251551 6 7 8 9 10 6 C 0.000000 7 H 2.169598 0.000000 8 H 3.385415 2.503138 0.000000 9 H 1.101711 2.502610 4.295187 0.000000 10 H 3.798040 4.302241 2.499921 4.886612 0.000000 11 H 2.118876 3.839074 4.580137 2.546590 4.249795 12 H 2.146770 4.299193 4.886942 2.514309 4.106397 13 H 3.206133 4.380736 3.768452 4.151783 2.612302 14 H 3.326500 4.942062 4.300401 4.221033 2.475793 15 C 2.151347 3.414215 3.837397 2.583065 3.665382 16 C 2.894775 3.910545 3.366194 3.674431 2.553059 17 H 2.393960 4.077531 4.801327 2.505146 4.425553 18 H 3.581288 4.848289 4.059555 4.389537 2.502978 19 C 3.766655 3.993288 3.070325 4.494461 2.917051 20 C 2.855122 3.180758 3.867993 3.030988 4.440512 21 O 3.716537 3.548735 3.395993 4.161182 4.056778 22 O 3.445191 3.470326 4.699396 3.242154 5.598832 23 O 4.842616 4.808883 3.324817 5.638593 3.061574 11 12 13 14 15 11 H 0.000000 12 H 1.796091 0.000000 13 H 2.263201 2.939043 0.000000 14 H 2.852063 2.287811 1.800026 0.000000 15 C 3.746653 2.613982 4.196770 3.358164 0.000000 16 C 4.136828 3.106575 3.790327 2.771707 1.407379 17 H 3.604791 2.151261 4.463979 3.481864 1.092265 18 H 4.326686 3.150358 3.680453 2.265894 2.231711 19 C 5.327056 4.506093 4.815536 4.061346 2.324043 20 C 4.841357 3.969876 5.336142 4.724324 1.484287 21 O 5.638273 4.874106 5.604120 5.018937 2.353332 22 O 5.481542 4.700115 6.304289 5.799232 2.499364 23 O 6.279066 5.555050 5.404042 4.711156 3.532037 16 17 18 19 20 16 C 0.000000 17 H 2.234021 0.000000 18 H 1.092634 2.694630 0.000000 19 C 1.484325 3.337547 2.247074 0.000000 20 C 2.325782 2.235251 3.341837 2.275200 0.000000 21 O 2.354304 3.332189 3.341511 1.406465 1.406946 22 O 3.532619 2.908523 4.521389 3.399417 1.219447 23 O 2.498292 4.522735 2.927239 1.219898 3.401952 21 22 23 21 O 0.000000 22 O 2.230580 0.000000 23 O 2.231988 4.429296 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 -0.879684 0.719351 1.436161 2 6 0 -0.852639 -0.669696 1.435327 3 6 0 -1.300114 -1.334165 0.301553 4 6 0 -2.409243 -0.748163 -0.491675 5 6 0 -2.358093 0.766692 -0.571311 6 6 0 -1.305395 1.372617 0.286107 7 1 0 -0.461025 1.283248 2.282656 8 1 0 -0.352598 -1.217288 2.247127 9 1 0 -1.190124 2.464937 0.200570 10 1 0 -1.152322 -2.421524 0.207553 11 1 0 -3.348090 1.188683 -0.246060 12 1 0 -2.216256 1.089558 -1.637128 13 1 0 -3.372627 -1.061131 -0.001488 14 1 0 -2.419969 -1.186336 -1.523612 15 6 0 0.292295 0.723302 -1.000000 16 6 0 0.258779 -0.683539 -1.019767 17 1 0 -0.090530 1.389139 -1.776628 18 1 0 -0.175025 -1.303988 -1.807616 19 6 0 1.435684 -1.155035 -0.247881 20 6 0 1.492709 1.119303 -0.221993 21 8 0 2.131868 -0.040462 0.253317 22 8 0 2.035556 2.178235 0.044523 23 8 0 1.899171 -2.248934 0.029098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2628104 0.8596923 0.6530770 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 469.2269398466 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.001032 0.003315 0.008520 Ang= 1.05 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) = -0.506609177220E-01 A.U. after 15 cycles NFock= 14 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 -0.005221663 0.006850006 0.001859784 2 6 -0.005473711 0.005508391 -0.004394822 3 6 0.002158549 -0.006484080 -0.005372408 4 6 0.005288761 -0.000908317 0.000295351 5 6 0.003828386 -0.000459764 0.003197836 6 6 0.000071070 -0.004597839 0.004897377 7 1 -0.001805635 -0.001265991 0.000253181 8 1 -0.000597720 0.000811616 -0.000928069 9 1 -0.001117259 -0.001111095 0.000511744 10 1 0.000061333 -0.000774127 -0.001127257 11 1 0.000793552 0.001211406 0.000333272 12 1 0.000746860 -0.000267585 0.000470528 13 1 0.000978308 0.000615687 -0.000028257 14 1 0.000693042 -0.000865133 0.000014017 15 6 0.002106577 0.001709472 0.007219127 16 6 0.005628381 0.000716542 -0.003731742 17 1 0.000935402 -0.000851800 0.000678396 18 1 0.000376902 -0.000840359 0.000024383 19 6 -0.001075597 0.001658487 -0.002613114 20 6 -0.002319353 -0.000810383 0.000189289 21 8 -0.003878566 -0.001198232 -0.001501815 22 8 -0.001788921 0.001710466 0.002371760 23 8 -0.000388697 -0.000357371 -0.002618561 ------------------------------------------------------------------- Cartesian Forces: Max 0.007219127 RMS 0.002723803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009675693 RMS 0.001591648 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 --- -0.04838 -0.00031 0.00490 0.01505 0.01551 Eigenvalues --- 0.01981 0.02225 0.02551 0.02817 0.02987 Eigenvalues --- 0.03113 0.03126 0.03308 0.03585 0.03758 Eigenvalues --- 0.04203 0.04494 0.04579 0.05167 0.05402 Eigenvalues --- 0.05572 0.05950 0.06145 0.06481 0.07158 Eigenvalues --- 0.07232 0.07444 0.08246 0.08700 0.08802 Eigenvalues --- 0.09993 0.10350 0.10652 0.11023 0.12478 Eigenvalues --- 0.13551 0.14834 0.15710 0.17796 0.22462 Eigenvalues --- 0.23868 0.24965 0.26997 0.30277 0.30560 Eigenvalues --- 0.31300 0.31430 0.31438 0.32120 0.32257 Eigenvalues --- 0.32683 0.32694 0.32783 0.32875 0.33644 Eigenvalues --- 0.34031 0.34509 0.39913 0.41335 0.42696 Eigenvalues --- 0.48188 0.86325 0.981421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 D107 R4 D90 1 0.45173 0.42865 0.20441 0.19033 -0.16842 D97 D106 D88 D98 D30 1 -0.16116 0.15997 0.14627 -0.13993 0.13744 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02788 0.05109 -0.00358 -0.04838 2 R2 0.05367 -0.11588 -0.00029 -0.00031 3 R3 -0.00462 -0.00299 0.00077 0.00490 4 R4 0.17630 0.19033 0.00045 0.01505 5 R5 0.05054 -0.12463 -0.00036 0.01551 6 R6 -0.00236 -0.00402 -0.00035 0.01981 7 R7 0.01924 -0.04661 -0.00108 0.02225 8 R8 0.00681 -0.00842 0.00115 0.02551 9 R9 -0.23923 0.45173 0.00018 0.02817 10 R10 0.00421 -0.01691 0.00043 0.02987 11 R11 -0.00215 -0.00678 0.00044 0.03113 12 R12 -0.00073 -0.00239 -0.00012 0.03126 13 R13 0.02288 -0.04270 0.00007 0.03308 14 R14 -0.00223 -0.00202 -0.00107 0.03585 15 R15 -0.00146 -0.00289 0.00033 0.03758 16 R16 0.00673 -0.00940 -0.00004 0.04203 17 R17 -0.26426 0.42865 0.00010 0.04494 18 R18 0.40246 -0.04504 -0.00023 0.04579 19 R19 0.15413 0.04085 0.00088 0.05167 20 R20 0.06508 -0.08016 0.00121 0.05402 21 R21 0.01313 -0.00507 -0.00004 0.05572 22 R22 0.00719 0.00008 0.00112 0.05950 23 R23 0.00840 -0.00565 -0.00001 0.06145 24 R24 0.00431 0.01271 -0.00056 0.06481 25 R25 -0.00002 0.02280 -0.00012 0.07158 26 R26 0.00108 0.00913 0.00011 0.07232 27 R27 0.00005 0.02343 0.00019 0.07444 28 R28 -0.00070 0.00913 -0.00051 0.08246 29 A1 -0.01621 0.01998 -0.00062 0.08700 30 A2 0.03141 -0.01707 -0.00039 0.08802 31 A3 0.00887 -0.01139 0.00032 0.09993 32 A4 -0.01339 -0.00841 -0.00106 0.10350 33 A5 -0.08464 0.05196 -0.00082 0.10652 34 A6 0.08039 -0.07839 -0.00016 0.11023 35 A7 -0.01638 0.01929 -0.00029 0.12478 36 A8 0.02455 -0.02147 0.00008 0.13551 37 A9 -0.00497 -0.00328 0.00055 0.14834 38 A10 -0.04108 0.01425 0.00013 0.15710 39 A11 -0.01656 0.01585 -0.00099 0.17796 40 A12 0.05577 -0.03310 0.00049 0.22462 41 A13 -0.00366 0.02596 0.00316 0.23868 42 A14 0.05448 -0.03632 -0.00017 0.24965 43 A15 0.03683 -0.06559 0.00079 0.26997 44 A16 -0.01958 0.01399 -0.00005 0.30277 45 A17 0.00820 -0.00361 0.00301 0.30560 46 A18 -0.00197 0.00687 0.00098 0.31300 47 A19 0.00265 -0.01101 -0.00040 0.31430 48 A20 0.01162 -0.00416 0.00063 0.31438 49 A21 0.00017 -0.00335 -0.00210 0.32120 50 A22 -0.01046 0.01793 -0.00045 0.32257 51 A23 0.00065 -0.00316 0.00041 0.32683 52 A24 0.00402 0.01131 0.00024 0.32694 53 A25 0.00427 -0.02225 0.00438 0.32783 54 A26 -0.00284 0.01032 -0.00063 0.32875 55 A27 0.00546 -0.01745 0.00333 0.33644 56 A28 -0.03889 -0.00193 -0.00051 0.34031 57 A29 -0.01812 0.04173 0.00035 0.34509 58 A30 0.07141 -0.02174 0.00943 0.39913 59 A31 -0.00045 0.01507 -0.00616 0.41335 60 A32 0.05443 -0.01883 -0.00827 0.42696 61 A33 0.01378 -0.09637 0.01441 0.48188 62 A34 -0.07119 0.08034 0.00365 0.86325 63 A35 -0.05690 0.04589 0.00341 0.98142 64 A36 -0.01053 -0.03141 0.000001000.00000 65 A37 0.08490 -0.08165 0.000001000.00000 66 A38 0.08273 -0.04328 0.000001000.00000 67 A39 -0.04622 0.03539 0.000001000.00000 68 A40 -0.00910 0.02989 0.000001000.00000 69 A41 -0.02800 0.01826 0.000001000.00000 70 A42 0.01942 -0.00994 0.000001000.00000 71 A43 0.06666 -0.08338 0.000001000.00000 72 A44 0.07340 -0.04279 0.000001000.00000 73 A45 -0.04954 0.03900 0.000001000.00000 74 A46 -0.01057 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0.000001000.00000 122 D35 0.13982 -0.07681 0.000001000.00000 123 D36 -0.01799 0.05847 0.000001000.00000 124 D37 -0.01483 0.06610 0.000001000.00000 125 D38 -0.01857 0.06850 0.000001000.00000 126 D39 0.05186 -0.02984 0.000001000.00000 127 D40 0.05502 -0.02222 0.000001000.00000 128 D41 0.05128 -0.01981 0.000001000.00000 129 D42 0.00939 0.02003 0.000001000.00000 130 D43 0.03143 0.01386 0.000001000.00000 131 D44 0.03417 0.00990 0.000001000.00000 132 D45 -0.01160 0.02130 0.000001000.00000 133 D46 0.01045 0.01514 0.000001000.00000 134 D47 0.01319 0.01118 0.000001000.00000 135 D48 0.00352 0.02777 0.000001000.00000 136 D49 0.02556 0.02160 0.000001000.00000 137 D50 0.02830 0.01764 0.000001000.00000 138 D51 -0.01632 0.00371 0.000001000.00000 139 D52 -0.01533 0.02249 0.000001000.00000 140 D53 -0.02456 0.03894 0.000001000.00000 141 D54 -0.01675 0.00052 0.000001000.00000 142 D55 -0.01576 0.01930 0.000001000.00000 143 D56 -0.02499 0.03575 0.000001000.00000 144 D57 -0.00836 -0.01231 0.000001000.00000 145 D58 -0.00737 0.00647 0.000001000.00000 146 D59 -0.01661 0.02292 0.000001000.00000 147 D60 -0.00495 -0.04559 0.000001000.00000 148 D61 -0.02316 -0.02573 0.000001000.00000 149 D62 -0.01373 -0.04296 0.000001000.00000 150 D63 -0.11458 0.07230 0.000001000.00000 151 D64 0.03815 -0.07991 0.000001000.00000 152 D65 -0.00481 0.03525 0.000001000.00000 153 D66 -0.11741 0.06408 0.000001000.00000 154 D67 0.03532 -0.08813 0.000001000.00000 155 D68 -0.00764 0.02703 0.000001000.00000 156 D69 -0.11007 0.03653 0.000001000.00000 157 D70 0.04266 -0.11567 0.000001000.00000 158 D71 -0.00031 -0.00051 0.000001000.00000 159 D72 -0.01641 0.01489 0.000001000.00000 160 D73 -0.03640 0.01562 0.000001000.00000 161 D74 -0.03711 0.01102 0.000001000.00000 162 D75 0.00300 0.02341 0.000001000.00000 163 D76 -0.01700 0.02413 0.000001000.00000 164 D77 -0.01770 0.01954 0.000001000.00000 165 D78 -0.01113 0.02718 0.000001000.00000 166 D79 -0.03112 0.02790 0.000001000.00000 167 D80 -0.03183 0.02331 0.000001000.00000 168 D81 0.05724 -0.02396 0.000001000.00000 169 D82 0.09607 -0.04335 0.000001000.00000 170 D83 0.00277 -0.01911 0.000001000.00000 171 D84 0.08276 -0.11887 0.000001000.00000 172 D85 -0.08361 0.02915 0.000001000.00000 173 D86 -0.07968 0.09801 0.000001000.00000 174 D87 0.00031 -0.00175 0.000001000.00000 175 D88 -0.16606 0.14627 0.000001000.00000 176 D89 0.08784 -0.06867 0.000001000.00000 177 D90 0.16783 -0.16842 0.000001000.00000 178 D91 0.00146 -0.02041 0.000001000.00000 179 D92 0.02677 -0.02286 0.000001000.00000 180 D93 0.02945 -0.01129 0.000001000.00000 181 D94 -0.00248 -0.00190 0.000001000.00000 182 D95 0.00708 0.01933 0.000001000.00000 183 D96 0.00976 0.03089 0.000001000.00000 184 D97 0.15882 -0.16116 0.000001000.00000 185 D98 0.16838 -0.13993 0.000001000.00000 186 D99 0.17106 -0.12837 0.000001000.00000 187 D100 -0.10361 0.04733 0.000001000.00000 188 D101 0.08273 -0.11703 0.000001000.00000 189 D102 -0.05653 0.04013 0.000001000.00000 190 D103 -0.04835 0.08457 0.000001000.00000 191 D104 -0.00955 0.01532 0.000001000.00000 192 D105 -0.00137 0.05976 0.000001000.00000 193 D106 -0.17556 0.15997 0.000001000.00000 194 D107 -0.16737 0.20441 0.000001000.00000 195 D108 0.01346 -0.00277 0.000001000.00000 196 D109 0.00697 -0.03797 0.000001000.00000 197 D110 -0.07728 0.02480 0.000001000.00000 198 D111 -0.01253 -0.01037 0.000001000.00000 199 D112 -0.01501 -0.02054 0.000001000.00000 200 D113 -0.02550 0.00111 0.000001000.00000 201 D114 -0.08902 0.01551 0.000001000.00000 202 D115 -0.08591 0.02751 0.000001000.00000 RFO step: Lambda0=2.641465886D-04 Lambda=-1.55306928D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.03718639 RMS(Int)= 0.00337256 Iteration 2 RMS(Cart)= 0.00246628 RMS(Int)= 0.00040446 Iteration 3 RMS(Cart)= 0.00000410 RMS(Int)= 0.00040443 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62542 0.00659 0.00000 0.00764 0.00799 2.63341 R2 2.62571 0.00806 0.00000 0.00328 0.00308 2.62879 R3 2.07853 0.00090 0.00000 0.00060 0.00066 2.07919 R4 5.52165 0.00080 0.00000 -0.06808 -0.06809 5.45356 R5 2.62338 0.00968 0.00000 0.00440 0.00442 2.62780 R6 2.07777 0.00132 0.00000 0.00123 0.00123 2.07900 R7 2.80468 0.00671 0.00000 0.00672 0.00621 2.81089 R8 2.08130 0.00126 0.00000 0.00116 0.00116 2.08246 R9 4.05272 -0.00114 0.00000 0.02072 0.02034 4.07306 R10 2.86824 0.00520 0.00000 0.00481 0.00500 2.87324 R11 2.12654 0.00107 0.00000 0.00052 0.00052 2.12707 R12 2.11869 0.00091 0.00000 0.00166 0.00195 2.12064 R13 2.80959 0.00669 0.00000 0.00339 0.00343 2.81301 R14 2.12454 0.00143 0.00000 0.00212 0.00212 2.12666 R15 2.12149 0.00062 0.00000 -0.00050 -0.00050 2.12098 R16 2.08193 0.00090 0.00000 0.00075 0.00075 2.08269 R17 4.06546 -0.00095 0.00000 0.01268 0.01232 4.07778 R18 6.55796 -0.00011 0.00000 -0.25178 -0.25144 6.30652 R19 4.28192 0.00097 0.00000 -0.06149 -0.06083 4.22109 R20 2.65956 0.00638 0.00000 -0.00002 -0.00061 2.65895 R21 2.06408 0.00130 0.00000 0.00010 0.00010 2.06418 R22 2.80490 0.00466 0.00000 0.00402 0.00413 2.80903 R23 2.06478 0.00113 0.00000 0.00003 -0.00012 2.06466 R24 2.80497 0.00534 0.00000 0.00370 0.00369 2.80866 R25 2.65783 0.00424 0.00000 0.00140 0.00144 2.65927 R26 2.30527 0.00266 0.00000 0.00015 0.00015 2.30542 R27 2.65874 0.00426 0.00000 0.00071 0.00075 2.65949 R28 2.30442 0.00294 0.00000 0.00086 0.00048 2.30490 A1 2.06637 -0.00042 0.00000 -0.00176 -0.00210 2.06427 A2 2.10091 0.00000 0.00000 0.00005 0.00066 2.10156 A3 1.69180 0.00008 0.00000 0.02627 0.02624 1.71804 A4 2.10898 0.00036 0.00000 -0.00192 -0.00268 2.10630 A5 1.28148 -0.00017 0.00000 0.00355 0.00335 1.28483 A6 1.62835 -0.00036 0.00000 -0.05665 -0.05644 1.57191 A7 2.06323 -0.00101 0.00000 0.00111 0.00051 2.06373 A8 2.10174 0.00045 0.00000 -0.00148 -0.00114 2.10060 A9 2.10739 0.00049 0.00000 -0.00102 -0.00079 2.10660 A10 2.08104 0.00030 0.00000 0.01194 0.01168 2.09272 A11 2.09324 -0.00027 0.00000 -0.00165 -0.00154 2.09170 A12 1.69478 -0.00022 0.00000 -0.00748 -0.00739 1.68739 A13 2.03138 0.00012 0.00000 -0.00380 -0.00366 2.02772 A14 1.66507 -0.00044 0.00000 -0.00703 -0.00760 1.65747 A15 1.72075 0.00031 0.00000 -0.00086 -0.00067 1.72008 A16 1.97896 0.00033 0.00000 0.00430 0.00302 1.98198 A17 1.87250 0.00017 0.00000 0.00262 0.00331 1.87581 A18 1.92278 -0.00057 0.00000 0.00012 -0.00046 1.92233 A19 1.90634 -0.00009 0.00000 -0.00045 -0.00044 1.90589 A20 1.91994 -0.00001 0.00000 -0.00406 -0.00277 1.91717 A21 1.85881 0.00016 0.00000 -0.00280 -0.00290 1.85591 A22 1.98270 0.00012 0.00000 0.00151 -0.00034 1.98236 A23 1.90685 0.00018 0.00000 -0.00261 -0.00222 1.90463 A24 1.91889 -0.00055 0.00000 0.00005 0.00075 1.91963 A25 1.87934 0.00031 0.00000 -0.00485 -0.00413 1.87522 A26 1.91861 0.00001 0.00000 0.00199 0.00239 1.92100 A27 1.85247 -0.00006 0.00000 0.00395 0.00368 1.85615 A28 2.09746 0.00063 0.00000 -0.00380 -0.00393 2.09353 A29 2.09250 -0.00067 0.00000 0.00137 0.00105 2.09355 A30 1.69650 -0.00036 0.00000 -0.00996 -0.00990 1.68660 A31 2.01903 0.00024 0.00000 0.00565 0.00621 2.02524 A32 1.62889 -0.00020 0.00000 0.02343 0.02298 1.65188 A33 1.74683 0.00014 0.00000 -0.02087 -0.02088 1.72596 A34 1.48038 0.00066 0.00000 0.05340 0.05309 1.53346 A35 1.69731 -0.00029 0.00000 0.04219 0.04114 1.73845 A36 1.86755 0.00079 0.00000 0.01090 0.01051 1.87805 A37 1.55158 -0.00039 0.00000 -0.00208 -0.00202 1.54957 A38 1.77904 -0.00024 0.00000 -0.03098 -0.03074 1.74829 A39 2.20313 -0.00028 0.00000 -0.00003 -0.00024 2.20289 A40 1.86849 -0.00041 0.00000 -0.00045 -0.00044 1.86805 A41 2.08692 0.00064 0.00000 0.01132 0.01141 2.09832 A42 1.88801 0.00074 0.00000 -0.01028 -0.01047 1.87754 A43 1.55418 -0.00010 0.00000 -0.00541 -0.00537 1.54882 A44 1.73106 -0.00041 0.00000 0.01367 0.01373 1.74479 A45 2.19841 -0.00057 0.00000 0.00538 0.00481 2.20322 A46 1.86643 -0.00020 0.00000 0.00022 0.00035 1.86678 A47 2.10527 0.00069 0.00000 -0.00407 -0.00355 2.10172 A48 1.84782 0.00075 0.00000 -0.01960 -0.02132 1.82650 A49 1.90293 -0.00016 0.00000 0.00062 0.00046 1.90339 A50 2.35204 -0.00002 0.00000 -0.00048 -0.00040 2.35164 A51 2.02822 0.00018 0.00000 -0.00015 -0.00007 2.02815 A52 1.16396 0.00076 0.00000 0.01817 0.01798 1.18194 A53 1.63514 -0.00015 0.00000 0.00458 0.00459 1.63974 A54 1.93507 -0.00067 0.00000 -0.03785 -0.03780 1.89727 A55 1.90134 0.00027 0.00000 0.00125 0.00105 1.90240 A56 2.35499 -0.00076 0.00000 -0.00150 -0.00113 2.35386 A57 2.02611 0.00049 0.00000 0.00109 0.00068 2.02679 A58 1.88387 0.00052 0.00000 -0.00008 -0.00023 1.88364 A59 1.15573 0.00030 0.00000 0.02790 0.02720 1.18294 D1 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-0.06275 1.20581 D38 -0.74808 0.00016 0.00000 -0.06121 -0.06092 -0.80899 D39 -1.12139 0.00050 0.00000 -0.06458 -0.06462 -1.18601 D40 3.05547 0.00029 0.00000 -0.06848 -0.06823 2.98724 D41 1.03883 0.00030 0.00000 -0.06668 -0.06640 0.97243 D42 -0.96587 -0.00052 0.00000 -0.03344 -0.03335 -0.99922 D43 3.08708 -0.00003 0.00000 -0.03466 -0.03405 3.05302 D44 0.97716 -0.00068 0.00000 -0.03062 -0.03052 0.94663 D45 1.13564 -0.00033 0.00000 -0.02399 -0.02419 1.11145 D46 -1.09460 0.00015 0.00000 -0.02521 -0.02489 -1.11949 D47 3.07866 -0.00050 0.00000 -0.02117 -0.02136 3.05730 D48 -3.09220 -0.00025 0.00000 -0.02961 -0.02973 -3.12193 D49 0.96074 0.00023 0.00000 -0.03083 -0.03043 0.93032 D50 -1.14918 -0.00042 0.00000 -0.02679 -0.02690 -1.17608 D51 -0.11691 0.00033 0.00000 0.10190 0.10189 -0.01503 D52 -2.21551 -0.00027 0.00000 0.10894 0.10892 -2.10659 D53 2.04131 0.00001 0.00000 0.10564 0.10534 2.14666 D54 1.97019 0.00070 0.00000 0.10769 0.10774 2.07793 D55 -0.12841 0.00010 0.00000 0.11472 0.11478 -0.01364 D56 -2.15477 0.00038 0.00000 0.11143 0.11120 -2.04358 D57 -2.27868 0.00084 0.00000 0.10173 0.10241 -2.17628 D58 1.90590 0.00024 0.00000 0.10876 0.10945 2.01535 D59 -0.12046 0.00052 0.00000 0.10547 0.10587 -0.01460 D60 -0.65688 0.00041 0.00000 0.06053 0.06167 -0.59521 D61 1.53720 0.00042 0.00000 0.06322 0.06324 1.60044 D62 -2.68212 0.00040 0.00000 0.05893 0.05960 -2.62252 D63 -0.47747 -0.00058 0.00000 -0.07245 -0.07215 -0.54962 D64 3.06868 -0.00092 0.00000 -0.08121 -0.08121 2.98747 D65 1.27338 -0.00102 0.00000 -0.07062 -0.07059 1.20279 D66 1.63661 -0.00006 0.00000 -0.07819 -0.07804 1.55857 D67 -1.10042 -0.00040 0.00000 -0.08695 -0.08711 -1.18752 D68 -2.89572 -0.00050 0.00000 -0.07636 -0.07649 -2.97221 D69 -2.63584 0.00004 0.00000 -0.07513 -0.07471 -2.71056 D70 0.91031 -0.00030 0.00000 -0.08390 -0.08378 0.82653 D71 -0.88499 -0.00040 0.00000 -0.07330 -0.07316 -0.95815 D72 1.03088 0.00080 0.00000 -0.02260 -0.02242 1.00846 D73 -3.02257 0.00052 0.00000 -0.02109 -0.02117 -3.04374 D74 -0.92766 0.00106 0.00000 -0.01305 -0.01272 -0.94039 D75 -1.08076 0.00024 0.00000 -0.02157 -0.02110 -1.10186 D76 1.14898 -0.00003 0.00000 -0.02006 -0.01985 1.12912 D77 -3.03930 0.00051 0.00000 -0.01202 -0.01140 -3.05070 D78 -3.11974 0.00002 0.00000 -0.02950 -0.02919 3.13425 D79 -0.89001 -0.00026 0.00000 -0.02799 -0.02794 -0.91795 D80 1.20490 0.00029 0.00000 -0.01995 -0.01949 1.18541 D81 -0.45347 -0.00006 0.00000 -0.03462 -0.03544 -0.48891 D82 -0.25260 0.00023 0.00000 -0.08877 -0.08927 -0.34187 D83 -0.04183 -0.00009 0.00000 0.03560 0.03539 -0.00644 D84 1.74726 0.00010 0.00000 0.02268 0.02206 1.76932 D85 -1.89180 0.00016 0.00000 0.02428 0.02405 -1.86775 D86 -1.81310 -0.00008 0.00000 0.02954 0.02964 -1.78346 D87 -0.02401 0.00011 0.00000 0.01662 0.01632 -0.00769 D88 2.62012 0.00017 0.00000 0.01822 0.01830 2.63842 D89 1.85465 -0.00019 0.00000 0.00507 0.00492 1.85956 D90 -2.63945 0.00000 0.00000 -0.00786 -0.00841 -2.64786 D91 0.00467 0.00006 0.00000 -0.00625 -0.00642 -0.00175 D92 1.92054 0.00083 0.00000 0.01911 0.01909 1.93963 D93 -1.26556 0.00084 0.00000 0.04455 0.04469 -1.22086 D94 -1.53420 0.00020 0.00000 0.00863 0.00880 -1.52540 D95 -0.03729 0.00019 0.00000 0.02017 0.02031 -0.01698 D96 3.05979 0.00021 0.00000 0.04561 0.04592 3.10571 D97 2.09191 0.00040 0.00000 -0.01016 -0.01027 2.08164 D98 -2.69437 0.00040 0.00000 0.00139 0.00124 -2.69313 D99 0.40272 0.00041 0.00000 0.02682 0.02685 0.42957 D100 -1.32338 0.00044 0.00000 0.05895 0.05876 -1.26463 D101 2.37738 0.00066 0.00000 0.05555 0.05510 2.43247 D102 -1.93066 -0.00088 0.00000 -0.00394 -0.00365 -1.93431 D103 1.20896 -0.00021 0.00000 -0.00554 -0.00543 1.20353 D104 0.02943 -0.00030 0.00000 -0.00965 -0.00949 0.01994 D105 -3.11415 0.00038 0.00000 -0.01124 -0.01126 -3.12541 D106 2.70553 -0.00066 0.00000 -0.00500 -0.00486 2.70067 D107 -0.43804 0.00002 0.00000 -0.00659 -0.00663 -0.44467 D108 -0.05281 0.00040 0.00000 0.02232 0.02225 -0.03057 D109 3.09035 -0.00013 0.00000 0.02359 0.02365 3.11400 D110 1.21812 0.00039 0.00000 -0.00545 -0.00566 1.21245 D111 0.05569 -0.00035 0.00000 -0.02620 -0.02623 0.02946 D112 -3.05083 -0.00032 0.00000 -0.04617 -0.04639 -3.09722 D113 0.17669 0.00004 0.00000 0.01322 0.01337 0.19006 D114 1.52790 0.00036 0.00000 0.00336 0.00320 1.53110 D115 -1.66056 0.00037 0.00000 0.03014 0.03017 -1.63040 Item Value Threshold Converged? Maximum Force 0.009676 0.000450 NO RMS Force 0.001592 0.000300 NO Maximum Displacement 0.186141 0.001800 NO RMS Displacement 0.037683 0.001200 NO Predicted change in Energy=-8.198791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902235 0.463170 -0.087161 2 6 0 -0.505843 0.360008 -1.419147 3 6 0 0.583155 -0.450434 -1.720751 4 6 0 1.705745 -0.574626 -0.752810 5 6 0 1.268792 -0.477720 0.700276 6 6 0 -0.193692 -0.257293 0.868898 7 1 0 -1.838536 0.977063 0.177086 8 1 0 -1.133466 0.778419 -2.220004 9 1 0 -0.578477 -0.331188 1.899007 10 1 0 0.819431 -0.682820 -2.771727 11 1 0 1.798698 0.387150 1.187795 12 1 0 1.586385 -1.398132 1.258582 13 1 0 2.436945 0.251678 -0.975364 14 1 0 2.256707 -1.537582 -0.921543 15 6 0 -0.748644 -2.219841 0.164040 16 6 0 -0.338901 -2.321546 -1.178184 17 1 0 -0.238164 -2.649336 1.028967 18 1 0 0.551188 -2.838666 -1.544292 19 6 0 -1.567021 -2.254703 -2.012613 20 6 0 -2.229227 -2.087750 0.158457 21 8 0 -2.684304 -2.088921 -1.173278 22 8 0 -3.088548 -2.000347 1.019619 23 8 0 -1.795695 -2.307400 -3.209808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393541 0.000000 3 C 2.389492 1.390574 0.000000 4 C 2.884730 2.491719 1.487461 0.000000 5 C 2.493729 2.888437 2.516389 1.520453 0.000000 6 C 1.391096 2.390324 2.710549 2.517638 1.488583 7 H 1.100260 2.169052 3.391772 3.979243 3.470678 8 H 2.168379 1.100159 2.169359 3.470519 3.984565 9 H 2.163490 3.390159 3.803454 3.508429 2.206996 10 H 3.388852 2.161785 1.101989 2.207551 3.506963 11 H 2.987696 3.479625 3.261707 2.167856 1.125379 12 H 3.386547 3.826056 3.283448 2.176719 1.122377 13 H 3.461756 2.978033 2.117806 1.125594 2.168956 14 H 3.831203 3.388236 2.149745 1.122192 2.174760 15 C 2.699118 3.036619 2.908079 3.093763 2.718929 16 C 3.043405 2.697529 2.155371 2.722728 3.084311 17 H 3.372599 3.888581 3.615340 3.355285 2.663619 18 H 3.890731 3.371126 2.394956 2.661827 3.335731 19 C 3.396490 2.883577 2.822025 3.888542 4.308047 20 C 2.885901 3.383845 3.757888 4.313230 3.888688 21 O 3.296754 3.286852 3.696032 4.662876 4.661881 22 O 3.474744 4.264883 4.836658 5.306546 4.626746 23 O 4.269104 3.461972 3.365195 4.615130 5.294106 6 7 8 9 10 6 C 0.000000 7 H 2.169735 0.000000 8 H 3.390750 2.506516 0.000000 9 H 1.102110 2.502855 4.301801 0.000000 10 H 3.802847 4.302964 2.500685 4.888103 0.000000 11 H 2.118165 3.820864 4.512623 2.583176 4.216825 12 H 2.149894 4.305958 4.922959 2.497027 4.164526 13 H 3.252784 4.487099 3.817646 4.206485 2.591633 14 H 3.293824 4.929649 4.306174 4.177219 2.493905 15 C 2.157867 3.377607 3.849846 2.570229 3.666063 16 C 2.910802 3.868654 3.365487 3.672605 2.562525 17 H 2.397805 4.054339 4.806962 2.499318 4.408057 18 H 3.611346 4.820136 4.046968 4.406802 2.495240 19 C 3.765473 3.913159 3.070963 4.469665 2.956725 20 C 2.828197 3.089671 3.882357 2.973213 4.455797 21 O 3.705197 3.455295 3.423795 4.118624 4.099795 22 O 3.382476 3.337269 4.694576 3.140043 5.602007 23 O 4.837892 4.718112 3.307648 5.611330 3.109672 11 12 13 14 15 11 H 0.000000 12 H 1.799256 0.000000 13 H 2.259417 2.904452 0.000000 14 H 2.892001 2.285109 1.799121 0.000000 15 C 3.785951 2.706582 4.189824 3.267430 0.000000 16 C 4.183804 3.239945 3.790506 2.723535 1.407053 17 H 3.659820 2.224234 4.425995 3.356318 1.092316 18 H 4.407547 3.317058 3.664695 2.233703 2.234034 19 C 5.343227 4.623679 4.836278 4.040495 2.325678 20 C 4.838269 4.030477 5.341501 4.646794 1.486475 21 O 5.639406 4.962854 5.634249 4.978045 2.356340 22 O 5.441838 4.719615 6.291474 5.705613 2.501069 23 O 6.286428 5.677301 5.427418 4.717069 3.533672 16 17 18 19 20 16 C 0.000000 17 H 2.233632 0.000000 18 H 1.092569 2.698256 0.000000 19 C 1.486278 3.342575 2.246586 0.000000 20 C 2.326930 2.244437 3.345735 2.275948 0.000000 21 O 2.356916 3.338794 3.341882 1.407227 1.407343 22 O 3.534695 2.923348 4.530353 3.402084 1.219702 23 O 2.499989 4.528801 2.926440 1.219977 3.403147 21 22 23 21 O 0.000000 22 O 2.231604 0.000000 23 O 2.232670 4.433262 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 -0.846009 0.701196 1.432797 2 6 0 -0.838833 -0.692326 1.432742 3 6 0 -1.298358 -1.352700 0.298529 4 6 0 -2.398949 -0.761656 -0.508880 5 6 0 -2.395337 0.758749 -0.520395 6 6 0 -1.303466 1.357842 0.294949 7 1 0 -0.362875 1.260608 2.247789 8 1 0 -0.336623 -1.245759 2.240112 9 1 0 -1.168009 2.447148 0.196408 10 1 0 -1.154470 -2.440934 0.201460 11 1 0 -3.371546 1.132988 -0.103937 12 1 0 -2.337709 1.134260 -1.576520 13 1 0 -3.370868 -1.126225 -0.073648 14 1 0 -2.358486 -1.150699 -1.560699 15 6 0 0.276403 0.704869 -1.021875 16 6 0 0.273828 -0.702180 -1.024604 17 1 0 -0.135430 1.352508 -1.799121 18 1 0 -0.146342 -1.345725 -1.801143 19 6 0 1.462301 -1.139381 -0.246525 20 6 0 1.464802 1.136557 -0.240236 21 8 0 2.141974 -0.003540 0.231177 22 8 0 1.959826 2.213136 0.048900 23 8 0 1.943709 -2.220095 0.051210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2614239 0.8612417 0.6531142 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 469.1215759600 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000751 -0.002816 -0.007019 Ang= -0.87 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) = -0.513632797567E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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 -0.002752760 0.002758834 0.001254031 2 6 -0.002167397 0.002460520 -0.002374120 3 6 0.001252114 -0.002211061 -0.002752902 4 6 0.002533577 -0.000696914 0.000228240 5 6 0.001416126 -0.000159525 0.001484265 6 6 0.000201179 -0.001664820 0.002454252 7 1 -0.000644613 -0.000130058 0.000012422 8 1 -0.000273470 0.000371723 -0.000430960 9 1 -0.000482504 -0.000542498 0.000206246 10 1 -0.000040390 -0.000581591 -0.000523120 11 1 0.000384483 0.000507872 0.000249181 12 1 0.000138712 -0.000209061 0.000126386 13 1 0.000338308 0.000448509 0.000006214 14 1 0.000220720 -0.000360437 -0.000208278 15 6 0.001390861 0.000360326 0.003822189 16 6 0.003063164 -0.000410033 -0.001765679 17 1 0.000606665 -0.000312326 0.000427796 18 1 0.000395848 -0.000475288 0.000115201 19 6 -0.000407777 0.001762699 -0.001708829 20 6 -0.000915773 -0.000232537 0.000343910 21 8 -0.002386330 -0.000808454 -0.000937915 22 8 -0.001491821 0.000636405 0.001965959 23 8 -0.000378922 -0.000512285 -0.001994489 ------------------------------------------------------------------- Cartesian Forces: Max 0.003822189 RMS 0.001351372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004381561 RMS 0.000821335 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 14 15 16 17 19 20 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 --- -0.04908 -0.01985 0.00184 0.00998 0.01551 Eigenvalues --- 0.01950 0.02197 0.02658 0.02782 0.02997 Eigenvalues --- 0.03102 0.03156 0.03273 0.03610 0.03771 Eigenvalues --- 0.04156 0.04478 0.04608 0.05186 0.05411 Eigenvalues --- 0.05584 0.05950 0.06198 0.06547 0.07203 Eigenvalues --- 0.07286 0.07444 0.08374 0.08691 0.08763 Eigenvalues --- 0.10086 0.10356 0.10708 0.11023 0.12569 Eigenvalues --- 0.13498 0.14772 0.15667 0.17722 0.22511 Eigenvalues --- 0.23980 0.24965 0.27028 0.30180 0.30636 Eigenvalues --- 0.31308 0.31431 0.31444 0.32133 0.32154 Eigenvalues --- 0.32684 0.32694 0.32825 0.33145 0.33979 Eigenvalues --- 0.34057 0.34495 0.40363 0.41664 0.43309 Eigenvalues --- 0.55778 0.87075 0.989361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 D107 R4 D90 1 0.44859 0.42726 0.20799 0.18694 -0.16837 D97 D106 D88 D98 D30 1 -0.16448 0.15647 0.14837 -0.14219 0.14028 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02815 0.06052 -0.00089 -0.04908 2 R2 0.04942 -0.10676 -0.00084 -0.01985 3 R3 -0.00482 -0.00179 -0.00017 0.00184 4 R4 0.19851 0.18694 -0.00037 0.00998 5 R5 0.04639 -0.11238 -0.00017 0.01551 6 R6 -0.00228 -0.00246 -0.00017 0.01950 7 R7 0.01777 -0.03828 0.00028 0.02197 8 R8 0.00607 -0.00661 0.00044 0.02658 9 R9 -0.21980 0.44859 -0.00003 0.02782 10 R10 0.00354 -0.00938 -0.00020 0.02997 11 R11 -0.00195 -0.00491 0.00016 0.03102 12 R12 -0.00183 -0.00027 -0.00021 0.03156 13 R13 0.01956 -0.03344 0.00003 0.03273 14 R14 -0.00230 0.00027 -0.00040 0.03610 15 R15 -0.00129 -0.00209 0.00006 0.03771 16 R16 0.00605 -0.00841 -0.00010 0.04156 17 R17 -0.24598 0.42726 -0.00001 0.04478 18 R18 0.44152 -0.04338 -0.00008 0.04608 19 R19 0.16359 0.03666 0.00051 0.05186 20 R20 0.06129 -0.07083 -0.00062 0.05411 21 R21 0.01219 -0.00228 0.00000 0.05584 22 R22 0.00426 0.01022 -0.00039 0.05950 23 R23 0.00812 -0.00441 -0.00006 0.06198 24 R24 0.00309 0.02464 -0.00024 0.06547 25 R25 0.00039 0.02905 -0.00009 0.07203 26 R26 0.00118 0.01233 0.00007 0.07286 27 R27 -0.00031 0.03157 0.00004 0.07444 28 R28 -0.00023 0.01195 -0.00019 0.08374 29 A1 -0.01442 0.01959 -0.00014 0.08691 30 A2 0.02923 -0.01652 -0.00009 0.08763 31 A3 0.00520 -0.01463 0.00005 0.10086 32 A4 -0.01250 -0.00928 -0.00028 0.10356 33 A5 -0.08320 0.05507 0.00009 0.10708 34 A6 0.08339 -0.07484 -0.00008 0.11023 35 A7 -0.01603 0.01769 -0.00001 0.12569 36 A8 0.02328 -0.02121 0.00012 0.13498 37 A9 -0.00435 -0.00260 0.00019 0.14772 38 A10 -0.03959 0.01331 0.00004 0.15667 39 A11 -0.01447 0.01391 -0.00035 0.17722 40 A12 0.05440 -0.03075 0.00001 0.22511 41 A13 -0.00206 0.02631 0.00092 0.23980 42 A14 0.05383 -0.03856 -0.00010 0.24965 43 A15 0.03199 -0.06537 -0.00003 0.27028 44 A16 -0.01769 0.01335 0.00027 0.30180 45 A17 0.00631 -0.00221 0.00067 0.30636 46 A18 -0.00123 0.00595 0.00022 0.31308 47 A19 0.00231 -0.01161 -0.00007 0.31431 48 A20 0.01081 -0.00263 0.00017 0.31444 49 A21 0.00052 -0.00421 -0.00018 0.32133 50 A22 -0.01038 0.01820 -0.00019 0.32154 51 A23 0.00097 -0.00383 0.00003 0.32684 52 A24 0.00406 0.01101 0.00001 0.32694 53 A25 0.00442 -0.02079 -0.00020 0.32825 54 A26 -0.00238 0.01043 -0.00076 0.33145 55 A27 0.00430 -0.01845 0.00102 0.33979 56 A28 -0.03802 0.00090 -0.00082 0.34057 57 A29 -0.01498 0.03996 0.00018 0.34495 58 A30 0.07262 -0.02321 -0.00190 0.40363 59 A31 -0.00025 0.01390 -0.00161 0.41664 60 A32 0.04912 -0.01888 -0.00284 0.43309 61 A33 0.01060 -0.09691 0.00968 0.55778 62 A34 -0.07380 0.07916 0.00317 0.87075 63 A35 -0.06249 0.04837 0.00331 0.98936 64 A36 -0.01456 -0.03098 0.000001000.00000 65 A37 0.08096 -0.08348 0.000001000.00000 66 A38 0.08470 -0.04154 0.000001000.00000 67 A39 -0.04245 0.03481 0.000001000.00000 68 A40 -0.00733 0.02819 0.000001000.00000 69 A41 -0.02695 0.01714 0.000001000.00000 70 A42 0.02133 -0.00791 0.000001000.00000 71 A43 0.06035 -0.07793 0.000001000.00000 72 A44 0.06995 -0.05115 0.000001000.00000 73 A45 -0.04540 0.03567 0.000001000.00000 74 A46 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0.000001000.00000 122 D35 0.14981 -0.07242 0.000001000.00000 123 D36 -0.00262 0.06220 0.000001000.00000 124 D37 0.00119 0.06996 0.000001000.00000 125 D38 -0.00230 0.07308 0.000001000.00000 126 D39 0.06122 -0.02673 0.000001000.00000 127 D40 0.06503 -0.01897 0.000001000.00000 128 D41 0.06155 -0.01586 0.000001000.00000 129 D42 0.01343 0.02450 0.000001000.00000 130 D43 0.03424 0.01793 0.000001000.00000 131 D44 0.03656 0.01269 0.000001000.00000 132 D45 -0.00753 0.02554 0.000001000.00000 133 D46 0.01329 0.01898 0.000001000.00000 134 D47 0.01561 0.01374 0.000001000.00000 135 D48 0.00754 0.03277 0.000001000.00000 136 D49 0.02835 0.02620 0.000001000.00000 137 D50 0.03067 0.02096 0.000001000.00000 138 D51 -0.03392 0.00042 0.000001000.00000 139 D52 -0.03347 0.01767 0.000001000.00000 140 D53 -0.04151 0.03589 0.000001000.00000 141 D54 -0.03582 -0.00184 0.000001000.00000 142 D55 -0.03537 0.01542 0.000001000.00000 143 D56 -0.04341 0.03363 0.000001000.00000 144 D57 -0.02774 -0.01507 0.000001000.00000 145 D58 -0.02729 0.00219 0.000001000.00000 146 D59 -0.03533 0.02040 0.000001000.00000 147 D60 -0.02041 -0.05030 0.000001000.00000 148 D61 -0.03622 -0.03086 0.000001000.00000 149 D62 -0.02752 -0.04838 0.000001000.00000 150 D63 -0.09806 0.07559 0.000001000.00000 151 D64 0.04655 -0.07927 0.000001000.00000 152 D65 0.00920 0.03728 0.000001000.00000 153 D66 -0.10026 0.06772 0.000001000.00000 154 D67 0.04435 -0.08714 0.000001000.00000 155 D68 0.00700 0.02940 0.000001000.00000 156 D69 -0.09396 0.03977 0.000001000.00000 157 D70 0.05065 -0.11508 0.000001000.00000 158 D71 0.01330 0.00146 0.000001000.00000 159 D72 -0.01262 0.02065 0.000001000.00000 160 D73 -0.03013 0.01900 0.000001000.00000 161 D74 -0.03489 0.01676 0.000001000.00000 162 D75 0.00517 0.02702 0.000001000.00000 163 D76 -0.01234 0.02538 0.000001000.00000 164 D77 -0.01710 0.02313 0.000001000.00000 165 D78 -0.00710 0.03355 0.000001000.00000 166 D79 -0.02462 0.03190 0.000001000.00000 167 D80 -0.02937 0.02966 0.000001000.00000 168 D81 0.06220 -0.01879 0.000001000.00000 169 D82 0.10840 -0.03431 0.000001000.00000 170 D83 -0.00129 -0.02758 0.000001000.00000 171 D84 0.07462 -0.12054 0.000001000.00000 172 D85 -0.08425 0.02887 0.000001000.00000 173 D86 -0.07670 0.09193 0.000001000.00000 174 D87 -0.00079 -0.00104 0.000001000.00000 175 D88 -0.15966 0.14837 0.000001000.00000 176 D89 0.08514 -0.07541 0.000001000.00000 177 D90 0.16105 -0.16837 0.000001000.00000 178 D91 0.00218 -0.01896 0.000001000.00000 179 D92 0.01951 -0.02274 0.000001000.00000 180 D93 0.01854 -0.01365 0.000001000.00000 181 D94 -0.00256 -0.00337 0.000001000.00000 182 D95 0.00358 0.01892 0.000001000.00000 183 D96 0.00261 0.02802 0.000001000.00000 184 D97 0.15345 -0.16448 0.000001000.00000 185 D98 0.15960 -0.14219 0.000001000.00000 186 D99 0.15862 -0.13309 0.000001000.00000 187 D100 -0.10748 0.03650 0.000001000.00000 188 D101 0.07016 -0.12846 0.000001000.00000 189 D102 -0.05500 0.03890 0.000001000.00000 190 D103 -0.04754 0.09042 0.000001000.00000 191 D104 -0.00726 0.01314 0.000001000.00000 192 D105 0.00021 0.06467 0.000001000.00000 193 D106 -0.16419 0.15647 0.000001000.00000 194 D107 -0.15673 0.20799 0.000001000.00000 195 D108 0.00919 -0.00102 0.000001000.00000 196 D109 0.00326 -0.04185 0.000001000.00000 197 D110 -0.07442 0.02572 0.000001000.00000 198 D111 -0.00790 -0.01088 0.000001000.00000 199 D112 -0.00727 -0.01853 0.000001000.00000 200 D113 -0.02748 -0.00181 0.000001000.00000 201 D114 -0.08606 0.01292 0.000001000.00000 202 D115 -0.08698 0.02244 0.000001000.00000 RFO step: Lambda0=1.603223793D-05 Lambda=-1.98814191D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.943 Iteration 1 RMS(Cart)= 0.05658769 RMS(Int)= 0.00224010 Iteration 2 RMS(Cart)= 0.00219341 RMS(Int)= 0.00103671 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00103671 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63341 0.00359 0.00000 0.02404 0.02384 2.65725 R2 2.62879 0.00365 0.00000 0.02523 0.02542 2.65421 R3 2.07919 0.00051 0.00000 0.00463 0.00471 2.08390 R4 5.45356 0.00045 0.00000 -0.13187 -0.13342 5.32015 R5 2.62780 0.00438 0.00000 0.04021 0.04071 2.66851 R6 2.07900 0.00061 0.00000 0.00440 0.00440 2.08340 R7 2.81089 0.00304 0.00000 0.01889 0.01839 2.82929 R8 2.08246 0.00061 0.00000 0.00563 0.00563 2.08809 R9 4.07306 -0.00027 0.00000 -0.04146 -0.04314 4.02993 R10 2.87324 0.00262 0.00000 0.01775 0.01730 2.89054 R11 2.12707 0.00055 0.00000 0.00471 0.00471 2.13178 R12 2.12064 0.00043 0.00000 0.00406 0.00508 2.12572 R13 2.81301 0.00278 0.00000 0.02599 0.02613 2.83915 R14 2.12666 0.00068 0.00000 0.00744 0.00744 2.13410 R15 2.12098 0.00027 0.00000 0.00128 0.00128 2.12226 R16 2.08269 0.00040 0.00000 0.00303 0.00303 2.08571 R17 4.07778 -0.00036 0.00000 -0.01628 -0.01783 4.05995 R18 6.30652 0.00030 0.00000 -0.15870 -0.15710 6.14943 R19 4.22109 0.00036 0.00000 -0.10114 -0.09918 4.12191 R20 2.65895 0.00364 0.00000 0.02160 0.02200 2.68095 R21 2.06418 0.00075 0.00000 0.00602 0.00602 2.07020 R22 2.80903 0.00263 0.00000 0.01692 0.01646 2.82549 R23 2.06466 0.00063 0.00000 0.00705 0.00727 2.07193 R24 2.80866 0.00332 0.00000 0.02859 0.02905 2.83771 R25 2.65927 0.00266 0.00000 0.01320 0.01365 2.67293 R26 2.30542 0.00205 0.00000 0.00805 0.00805 2.31347 R27 2.65949 0.00283 0.00000 0.02159 0.02140 2.68090 R28 2.30490 0.00227 0.00000 0.00703 0.00695 2.31185 A1 2.06427 -0.00021 0.00000 -0.00777 -0.00754 2.05673 A2 2.10156 0.00003 0.00000 0.00987 0.01022 2.11179 A3 1.71804 0.00011 0.00000 -0.04049 -0.04193 1.67611 A4 2.10630 0.00016 0.00000 0.00298 0.00171 2.10801 A5 1.28483 -0.00009 0.00000 0.04761 0.04746 1.33229 A6 1.57191 -0.00014 0.00000 0.02188 0.02281 1.59472 A7 2.06373 -0.00043 0.00000 -0.00125 -0.00228 2.06145 A8 2.10060 0.00019 0.00000 -0.00187 -0.00162 2.09898 A9 2.10660 0.00021 0.00000 -0.00143 -0.00129 2.10531 A10 2.09272 0.00005 0.00000 0.00202 0.00285 2.09557 A11 2.09170 -0.00006 0.00000 -0.01356 -0.01403 2.07767 A12 1.68739 -0.00005 0.00000 0.02320 0.02306 1.71045 A13 2.02772 0.00012 0.00000 0.00966 0.00968 2.03740 A14 1.65747 -0.00029 0.00000 -0.01664 -0.01795 1.63952 A15 1.72008 0.00007 0.00000 -0.00236 -0.00165 1.71843 A16 1.98198 0.00019 0.00000 -0.00877 -0.00848 1.97349 A17 1.87581 0.00005 0.00000 0.01781 0.01710 1.89291 A18 1.92233 -0.00033 0.00000 -0.01039 -0.01011 1.91222 A19 1.90589 -0.00007 0.00000 -0.00380 -0.00312 1.90277 A20 1.91717 0.00004 0.00000 0.01243 0.01100 1.92816 A21 1.85591 0.00012 0.00000 -0.00718 -0.00612 1.84980 A22 1.98236 0.00018 0.00000 0.00809 0.00723 1.98959 A23 1.90463 0.00006 0.00000 -0.01685 -0.01623 1.88841 A24 1.91963 -0.00023 0.00000 0.01210 0.01174 1.93138 A25 1.87522 0.00007 0.00000 -0.01294 -0.01226 1.86295 A26 1.92100 -0.00009 0.00000 0.01103 0.01059 1.93159 A27 1.85615 0.00001 0.00000 -0.00319 -0.00319 1.85296 A28 2.09353 0.00027 0.00000 0.00141 0.00210 2.09563 A29 2.09355 -0.00029 0.00000 0.00802 0.00768 2.10123 A30 1.68660 -0.00008 0.00000 -0.01978 -0.02049 1.66612 A31 2.02524 0.00013 0.00000 0.00065 0.00022 2.02546 A32 1.65188 -0.00024 0.00000 0.01695 0.01667 1.66855 A33 1.72596 0.00005 0.00000 -0.02202 -0.02170 1.70425 A34 1.53346 0.00039 0.00000 -0.00303 -0.00486 1.52861 A35 1.73845 0.00001 0.00000 0.02992 0.02749 1.76595 A36 1.87805 0.00040 0.00000 0.00122 -0.00143 1.87662 A37 1.54957 -0.00017 0.00000 -0.02930 -0.02843 1.52113 A38 1.74829 -0.00024 0.00000 0.00672 0.00706 1.75535 A39 2.20289 -0.00016 0.00000 0.01026 0.01051 2.21339 A40 1.86805 -0.00015 0.00000 0.00102 0.00159 1.86964 A41 2.09832 0.00033 0.00000 0.00091 0.00044 2.09876 A42 1.87754 0.00023 0.00000 0.00599 0.00417 1.88171 A43 1.54882 0.00004 0.00000 0.06851 0.06897 1.61778 A44 1.74479 -0.00030 0.00000 -0.07812 -0.07792 1.66687 A45 2.20322 -0.00033 0.00000 -0.02064 -0.02153 2.18169 A46 1.86678 0.00004 0.00000 -0.00185 -0.00185 1.86492 A47 2.10172 0.00031 0.00000 0.01934 0.02086 2.12258 A48 1.82650 0.00022 0.00000 0.00736 0.00262 1.82911 A49 1.90339 -0.00033 0.00000 -0.00186 -0.00291 1.90048 A50 2.35164 0.00011 0.00000 0.00081 -0.00207 2.34957 A51 2.02815 0.00022 0.00000 0.00068 -0.00230 2.02585 A52 1.18194 0.00035 0.00000 0.02557 0.02468 1.20662 A53 1.63974 -0.00007 0.00000 0.01421 0.01465 1.65439 A54 1.89727 -0.00034 0.00000 -0.01945 -0.01970 1.87757 A55 1.90240 0.00005 0.00000 -0.00063 -0.00141 1.90098 A56 2.35386 -0.00035 0.00000 0.00860 0.00897 2.36283 A57 2.02679 0.00031 0.00000 -0.00824 -0.00794 2.01885 A58 1.88364 0.00040 0.00000 0.00292 0.00404 1.88769 A59 1.18294 0.00003 0.00000 0.02983 0.02910 1.21204 D1 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0.07580 0.07537 -0.50976 D20 -2.66732 0.00000 0.00000 0.08394 0.08319 -2.58413 D21 -0.72775 0.00052 0.00000 0.06460 0.06446 -0.66329 D22 -2.62889 0.00046 0.00000 0.07283 0.07302 -2.55587 D23 1.57210 0.00025 0.00000 0.08097 0.08085 1.65295 D24 -2.85897 0.00028 0.00000 0.07774 0.07688 -2.78209 D25 1.52307 0.00022 0.00000 0.08597 0.08545 1.60852 D26 -0.55913 0.00001 0.00000 0.09412 0.09327 -0.46585 D27 -0.58409 0.00005 0.00000 -0.00913 -0.00926 -0.59334 D28 2.96842 -0.00026 0.00000 -0.00618 -0.00739 2.96103 D29 1.15542 -0.00030 0.00000 -0.01422 -0.01575 1.13967 D30 2.72448 0.00021 0.00000 0.02183 0.02283 2.74731 D31 -0.00619 -0.00010 0.00000 0.02478 0.02470 0.01851 D32 -1.81920 -0.00015 0.00000 0.01673 0.01634 -1.80286 D33 0.57054 -0.00002 0.00000 0.01414 0.01368 0.58422 D34 -1.53941 -0.00008 0.00000 0.01203 0.01110 -1.52831 D35 2.72898 -0.00007 0.00000 0.01608 0.01426 2.74324 D36 -2.96743 0.00024 0.00000 0.00607 0.00649 -2.96094 D37 1.20581 0.00018 0.00000 0.00395 0.00390 1.20971 D38 -0.80899 0.00019 0.00000 0.00801 0.00707 -0.80193 D39 -1.18601 0.00020 0.00000 -0.00340 -0.00302 -1.18903 D40 2.98724 0.00014 0.00000 -0.00551 -0.00561 2.98163 D41 0.97243 0.00014 0.00000 -0.00146 -0.00245 0.96999 D42 -0.99922 -0.00022 0.00000 0.09361 0.09305 -0.90617 D43 3.05302 0.00007 0.00000 0.08811 0.08666 3.13969 D44 0.94663 -0.00023 0.00000 0.06146 0.06160 1.00823 D45 1.11145 -0.00023 0.00000 0.09651 0.09630 1.20775 D46 -1.11949 0.00006 0.00000 0.09102 0.08992 -1.02957 D47 3.05730 -0.00024 0.00000 0.06437 0.06485 3.12215 D48 -3.12193 -0.00016 0.00000 0.10244 0.10219 -3.01974 D49 0.93032 0.00013 0.00000 0.09694 0.09580 1.02612 D50 -1.17608 -0.00017 0.00000 0.07029 0.07074 -1.10534 D51 -0.01503 0.00008 0.00000 -0.01102 -0.01016 -0.02519 D52 -2.10659 -0.00018 0.00000 0.01199 0.01201 -2.09458 D53 2.14666 -0.00009 0.00000 0.01870 0.01868 2.16533 D54 2.07793 0.00021 0.00000 0.00323 0.00383 2.08175 D55 -0.01364 -0.00004 0.00000 0.02623 0.02599 0.01236 D56 -2.04358 0.00004 0.00000 0.03294 0.03266 -2.01091 D57 -2.17628 0.00033 0.00000 -0.00057 0.00087 -2.17541 D58 2.01535 0.00008 0.00000 0.02244 0.02304 2.03839 D59 -0.01460 0.00016 0.00000 0.02915 0.02971 0.01511 D60 -0.59521 0.00006 0.00000 -0.05518 -0.05693 -0.65214 D61 1.60044 0.00010 0.00000 -0.06491 -0.06718 1.53326 D62 -2.62252 0.00010 0.00000 -0.06696 -0.06861 -2.69113 D63 -0.54962 -0.00015 0.00000 0.00045 0.00009 -0.54953 D64 2.98747 -0.00038 0.00000 -0.02820 -0.02929 2.95818 D65 1.20279 -0.00034 0.00000 -0.01224 -0.01345 1.18934 D66 1.55857 0.00008 0.00000 -0.02467 -0.02424 1.53433 D67 -1.18752 -0.00015 0.00000 -0.05332 -0.05362 -1.24115 D68 -2.97221 -0.00011 0.00000 -0.03736 -0.03778 -3.00999 D69 -2.71056 0.00009 0.00000 -0.02987 -0.02938 -2.73993 D70 0.82653 -0.00014 0.00000 -0.05852 -0.05876 0.76778 D71 -0.95815 -0.00010 0.00000 -0.04255 -0.04292 -1.00106 D72 1.00846 0.00033 0.00000 0.09928 0.09860 1.10706 D73 -3.04374 0.00019 0.00000 0.09926 0.09892 -2.94482 D74 -0.94039 0.00047 0.00000 0.09500 0.09439 -0.84599 D75 -1.10186 0.00012 0.00000 0.09797 0.09694 -1.00492 D76 1.12912 -0.00003 0.00000 0.09795 0.09727 1.22639 D77 -3.05070 0.00025 0.00000 0.09369 0.09274 -2.95797 D78 3.13425 0.00003 0.00000 0.09740 0.09704 -3.05189 D79 -0.91795 -0.00012 0.00000 0.09738 0.09736 -0.82059 D80 1.18541 0.00016 0.00000 0.09311 0.09283 1.27824 D81 -0.48891 -0.00006 0.00000 0.08243 0.08187 -0.40704 D82 -0.34187 0.00021 0.00000 0.14179 0.14198 -0.19989 D83 -0.00644 0.00001 0.00000 -0.10473 -0.10530 -0.11174 D84 1.76932 0.00010 0.00000 -0.01869 -0.02101 1.74831 D85 -1.86775 0.00024 0.00000 -0.01835 -0.01882 -1.88657 D86 -1.78346 -0.00002 0.00000 -0.07170 -0.07126 -1.85471 D87 -0.00769 0.00007 0.00000 0.01433 0.01304 0.00534 D88 2.63842 0.00021 0.00000 0.01467 0.01523 2.65365 D89 1.85956 -0.00015 0.00000 -0.09620 -0.09725 1.76231 D90 -2.64786 -0.00007 0.00000 -0.01016 -0.01296 -2.66082 D91 -0.00175 0.00007 0.00000 -0.00982 -0.01077 -0.01251 D92 1.93963 0.00042 0.00000 0.00586 0.00418 1.94382 D93 -1.22086 0.00043 0.00000 -0.01378 -0.01463 -1.23549 D94 -1.52540 0.00009 0.00000 -0.02449 -0.02382 -1.54922 D95 -0.01698 0.00012 0.00000 0.00149 0.00237 -0.01461 D96 3.10571 0.00013 0.00000 -0.01815 -0.01645 3.08926 D97 2.08164 0.00012 0.00000 -0.05044 -0.05120 2.03044 D98 -2.69313 0.00015 0.00000 -0.02446 -0.02502 -2.71814 D99 0.42957 0.00016 0.00000 -0.04410 -0.04383 0.38573 D100 -1.26463 0.00024 0.00000 -0.12683 -0.12725 -1.39188 D101 2.43247 0.00019 0.00000 -0.11982 -0.12160 2.31087 D102 -1.93431 -0.00038 0.00000 0.04044 0.04141 -1.89290 D103 1.20353 0.00014 0.00000 -0.09432 -0.09420 1.10933 D104 0.01994 -0.00024 0.00000 0.01517 0.01588 0.03582 D105 -3.12541 0.00028 0.00000 -0.11959 -0.11973 3.03805 D106 2.70067 -0.00033 0.00000 0.00233 0.00384 2.70451 D107 -0.44467 0.00019 0.00000 -0.13243 -0.13177 -0.57645 D108 -0.03057 0.00031 0.00000 -0.01424 -0.01447 -0.04504 D109 3.11400 -0.00010 0.00000 0.09244 0.09286 -3.07633 D110 1.21245 0.00009 0.00000 0.04015 0.03897 1.25142 D111 0.02946 -0.00026 0.00000 0.00814 0.00780 0.03725 D112 -3.09722 -0.00026 0.00000 0.02345 0.02227 -3.07495 D113 0.19006 0.00003 0.00000 -0.02601 -0.02681 0.16325 D114 1.53110 0.00016 0.00000 -0.00717 -0.00956 1.52154 D115 -1.63040 0.00017 0.00000 -0.02778 -0.02925 -1.65965 Item Value Threshold Converged? Maximum Force 0.004382 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.271748 0.001800 NO RMS Displacement 0.056750 0.001200 NO Predicted change in Energy=-5.660547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928628 0.447608 -0.037825 2 6 0 -0.567970 0.340665 -1.392727 3 6 0 0.535216 -0.475739 -1.725200 4 6 0 1.700059 -0.579877 -0.790382 5 6 0 1.297093 -0.486424 0.682227 6 6 0 -0.174265 -0.275323 0.900823 7 1 0 -1.842805 0.984380 0.265851 8 1 0 -1.239115 0.725143 -2.178362 9 1 0 -0.530104 -0.382048 1.940135 10 1 0 0.727942 -0.710453 -2.787612 11 1 0 1.824308 0.403038 1.136383 12 1 0 1.657060 -1.386411 1.249411 13 1 0 2.423513 0.252674 -1.027140 14 1 0 2.255682 -1.538144 -0.986253 15 6 0 -0.771592 -2.214098 0.193638 16 6 0 -0.293950 -2.349844 -1.135319 17 1 0 -0.315008 -2.625321 1.100583 18 1 0 0.609129 -2.899477 -1.425972 19 6 0 -1.490839 -2.268503 -2.038534 20 6 0 -2.253417 -2.031968 0.112376 21 8 0 -2.643781 -2.040507 -1.251503 22 8 0 -3.162340 -1.916707 0.923071 23 8 0 -1.651892 -2.233480 -3.251624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406154 0.000000 3 C 2.417156 1.412117 0.000000 4 C 2.920970 2.520749 1.497194 0.000000 5 C 2.518874 2.909978 2.525129 1.529606 0.000000 6 C 1.404548 2.407243 2.727550 2.542837 1.502412 7 H 1.102752 2.188710 3.428004 4.014277 3.492219 8 H 2.180671 1.102488 2.189914 3.502615 4.010388 9 H 2.181622 3.410530 3.818163 3.531075 2.220783 10 H 3.412720 2.174843 1.104968 2.225082 3.523337 11 H 2.993228 3.481851 3.259243 2.166561 1.129316 12 H 3.421459 3.861922 3.306987 2.193878 1.123054 13 H 3.500513 3.015023 2.140920 1.128087 2.176470 14 H 3.870731 3.415869 2.152847 1.124881 2.192906 15 C 2.676362 3.014106 2.900273 3.122185 2.739167 16 C 3.071326 2.716650 2.132545 2.688464 3.050775 17 H 3.333976 3.882997 3.650841 3.438036 2.710863 18 H 3.936322 3.447491 2.443258 2.640956 3.277290 19 C 3.419967 2.841921 2.723432 3.819839 4.283797 20 C 2.815301 3.276500 3.684428 4.307379 3.914021 21 O 3.256606 3.162107 3.574760 4.605977 4.656713 22 O 3.391574 4.146011 4.770917 5.325971 4.689377 23 O 4.247334 3.355087 3.194224 4.475231 5.217653 6 7 8 9 10 6 C 0.000000 7 H 2.184964 0.000000 8 H 3.408258 2.530973 0.000000 9 H 1.103712 2.528544 4.323261 0.000000 10 H 3.822024 4.336454 2.510266 4.903277 0.000000 11 H 2.123666 3.813595 4.525025 2.608761 4.223697 12 H 2.170202 4.340172 4.959446 2.503903 4.197348 13 H 3.277845 4.517597 3.868253 4.234554 2.627134 14 H 3.325720 4.972775 4.330958 4.202488 2.502790 15 C 2.148432 3.373866 3.805798 2.542632 3.660246 16 C 2.909268 3.934371 3.381837 3.658744 2.542034 17 H 2.362669 4.007603 4.778186 2.404868 4.457861 18 H 3.593587 4.894752 4.137628 4.354995 2.580699 19 C 3.787606 4.001914 3.007463 4.506832 2.812761 20 C 2.833782 3.048033 3.725312 3.005453 4.364038 21 O 3.721142 3.477624 3.237434 4.171891 3.936647 22 O 3.409286 3.254138 4.505225 3.212206 5.509855 23 O 4.822922 4.771132 3.174229 5.624995 2.863307 11 12 13 14 15 11 H 0.000000 12 H 1.800798 0.000000 13 H 2.249997 2.908046 0.000000 14 H 2.908583 2.319388 1.799130 0.000000 15 C 3.804848 2.774540 4.217103 3.318651 0.000000 16 C 4.150423 3.228247 3.764227 2.679870 1.418695 17 H 3.707953 2.333688 4.506613 3.485009 1.095501 18 H 4.353037 3.247338 3.658840 2.181219 2.235906 19 C 5.311067 4.636586 4.764598 3.959436 2.345819 20 C 4.858568 4.123278 5.328391 4.667207 1.495186 21 O 5.624655 5.017932 5.566551 4.932288 2.371426 22 O 5.503942 4.859457 6.301689 5.757064 2.517179 23 O 6.187875 5.650309 5.266708 4.569960 3.555999 16 17 18 19 20 16 C 0.000000 17 H 2.252907 0.000000 18 H 1.096416 2.704196 0.000000 19 C 1.501651 3.371046 2.276670 0.000000 20 C 2.344632 2.255227 3.363519 2.294317 0.000000 21 O 2.372950 3.361176 3.368931 1.414452 1.418670 22 O 3.556998 2.939548 4.550585 3.418886 1.223377 23 O 2.517199 4.569738 2.981404 1.224235 3.423293 21 22 23 21 O 0.000000 22 O 2.238973 0.000000 23 O 2.240885 4.450828 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 -0.790766 0.810325 1.404244 2 6 0 -0.733605 -0.593204 1.468365 3 6 0 -1.216634 -1.329936 0.364743 4 6 0 -2.379331 -0.818322 -0.427705 5 6 0 -2.421461 0.708333 -0.512826 6 6 0 -1.315291 1.392918 0.238820 7 1 0 -0.331815 1.433858 2.189504 8 1 0 -0.157704 -1.089944 2.266530 9 1 0 -1.203471 2.475770 0.056860 10 1 0 -1.024544 -2.417164 0.320120 11 1 0 -3.392046 1.060426 -0.055277 12 1 0 -2.440450 1.045079 -1.584036 13 1 0 -3.330176 -1.186001 0.055292 14 1 0 -2.360672 -1.269506 -1.457968 15 6 0 0.263677 0.721241 -1.054035 16 6 0 0.228426 -0.696924 -1.070124 17 1 0 -0.144860 1.396767 -1.813564 18 1 0 -0.218080 -1.305947 -1.865015 19 6 0 1.421760 -1.170918 -0.291511 20 6 0 1.462013 1.122756 -0.255062 21 8 0 2.116185 -0.046231 0.212006 22 8 0 1.995329 2.182990 0.041804 23 8 0 1.824872 -2.264378 0.083453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2470678 0.8786800 0.6617791 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 469.3687056158 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 0.013189 -0.008475 0.003310 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) = -0.487217684177E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-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 0.011506645 -0.001522831 -0.011228896 2 6 0.005617749 -0.006734107 0.014048403 3 6 -0.008746703 0.001632451 0.008455105 4 6 -0.005200869 0.001324843 0.000770877 5 6 -0.004987643 0.005677806 -0.002119693 6 6 0.002654369 -0.006039569 -0.010180836 7 1 0.001163543 -0.002742033 -0.001378470 8 1 0.002474862 0.000431280 0.001319590 9 1 0.000624876 0.002054058 -0.001408612 10 1 0.000261908 0.000351507 0.002072984 11 1 -0.000837310 -0.001492869 -0.000106880 12 1 -0.002083264 0.000265321 -0.001997190 13 1 -0.002263554 -0.000814761 0.000126757 14 1 -0.000899090 0.001418622 0.001404808 15 6 -0.002714707 0.006902352 0.000026112 16 6 -0.009401576 0.002682048 -0.002775731 17 1 -0.000831899 -0.002141115 -0.003027709 18 1 -0.003306981 0.001379389 -0.000507969 19 6 0.002398305 0.011247931 0.004629842 20 6 -0.000730106 -0.004610187 -0.006216623 21 8 0.008229644 -0.004431568 0.004346282 22 8 0.006561097 0.000606180 -0.004472019 23 8 0.000510707 -0.005444747 0.008219867 ------------------------------------------------------------------- Cartesian Forces: Max 0.014048403 RMS 0.004879530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017131802 RMS 0.002853016 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 --- -0.04901 0.00144 0.00211 0.01164 0.01581 Eigenvalues --- 0.01982 0.02231 0.02762 0.02822 0.02992 Eigenvalues --- 0.03134 0.03166 0.03314 0.03602 0.03782 Eigenvalues --- 0.04171 0.04500 0.04546 0.05195 0.05412 Eigenvalues --- 0.05585 0.05879 0.06131 0.06555 0.07185 Eigenvalues --- 0.07352 0.07485 0.08370 0.08739 0.08822 Eigenvalues --- 0.10082 0.10493 0.10701 0.11038 0.12527 Eigenvalues --- 0.13363 0.14821 0.15530 0.17619 0.22615 Eigenvalues --- 0.24086 0.24722 0.26968 0.30180 0.30659 Eigenvalues --- 0.31308 0.31431 0.31445 0.32230 0.32247 Eigenvalues --- 0.32684 0.32694 0.32939 0.33162 0.33994 Eigenvalues --- 0.34071 0.34713 0.40402 0.41736 0.43386 Eigenvalues --- 0.57825 0.87737 0.992161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 D107 R4 D90 1 0.45294 0.42838 0.22411 0.20453 -0.16486 D106 D97 D88 D98 D30 1 0.15836 -0.15584 0.14955 -0.13962 0.13776 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02856 0.05973 -0.00294 -0.04901 2 R2 0.04385 -0.10765 -0.00094 0.00144 3 R3 -0.00499 -0.00195 0.00082 0.00211 4 R4 0.21714 0.20453 0.00273 0.01164 5 R5 0.04286 -0.11631 -0.00180 0.01581 6 R6 -0.00263 -0.00269 0.00012 0.01982 7 R7 0.01280 -0.03834 0.00093 0.02231 8 R8 0.00532 -0.00700 0.00073 0.02762 9 R9 -0.21145 0.45294 0.00434 0.02822 10 R10 0.00214 -0.01040 -0.00040 0.02992 11 R11 -0.00233 -0.00513 0.00124 0.03134 12 R12 -0.00171 -0.00026 -0.00033 0.03166 13 R13 0.01763 -0.03560 -0.00094 0.03314 14 R14 -0.00297 -0.00033 -0.00231 0.03602 15 R15 -0.00138 -0.00204 0.00201 0.03782 16 R16 0.00556 -0.00852 -0.00092 0.04171 17 R17 -0.23810 0.42838 0.00066 0.04500 18 R18 0.46292 -0.02272 -0.00025 0.04546 19 R19 0.17574 0.04785 0.00141 0.05195 20 R20 0.05597 -0.07201 0.00118 0.05412 21 R21 0.01129 -0.00268 -0.00051 0.05585 22 R22 0.00218 0.00967 -0.00143 0.05879 23 R23 0.00800 -0.00459 -0.00005 0.06131 24 R24 -0.00121 0.02245 -0.00012 0.06555 25 R25 -0.00182 0.02835 0.00015 0.07185 26 R26 0.00043 0.01171 0.00028 0.07352 27 R27 -0.00196 0.03013 0.00002 0.07485 28 R28 -0.00221 0.01158 -0.00045 0.08370 29 A1 -0.01466 0.02110 0.00061 0.08739 30 A2 0.03078 -0.02062 0.00077 0.08822 31 A3 0.01022 -0.00951 0.00014 0.10082 32 A4 -0.01492 -0.00582 -0.00197 0.10493 33 A5 -0.08788 0.04946 0.00166 0.10701 34 A6 0.07871 -0.07731 -0.00053 0.11038 35 A7 -0.01596 0.01711 -0.00003 0.12527 36 A8 0.02313 -0.02100 0.00042 0.13363 37 A9 -0.00339 -0.00290 0.00108 0.14821 38 A10 -0.03926 0.01297 0.00076 0.15530 39 A11 -0.01308 0.01715 0.00067 0.17619 40 A12 0.05158 -0.03485 -0.00056 0.22615 41 A13 -0.00280 0.02412 -0.00002 0.24086 42 A14 0.05393 -0.03449 0.00012 0.24722 43 A15 0.03096 -0.06563 -0.00183 0.26968 44 A16 -0.01701 0.01576 -0.00017 0.30180 45 A17 0.00509 -0.00480 -0.00084 0.30659 46 A18 -0.00293 0.00812 0.00020 0.31308 47 A19 0.00215 -0.01141 -0.00048 0.31431 48 A20 0.01233 -0.00568 -0.00074 0.31445 49 A21 0.00148 -0.00339 0.00149 0.32230 50 A22 -0.01193 0.01681 -0.00091 0.32247 51 A23 0.00270 -0.00170 -0.00036 0.32684 52 A24 0.00347 0.00892 0.00042 0.32694 53 A25 0.00580 -0.01872 0.00427 0.32939 54 A26 -0.00288 0.00866 0.00230 0.33162 55 A27 0.00425 -0.01802 -0.00258 0.33994 56 A28 -0.03606 0.00081 0.00312 0.34071 57 A29 -0.01355 0.03601 0.00344 0.34713 58 A30 0.07345 -0.01997 0.00090 0.40402 59 A31 0.00081 0.01313 0.00493 0.41736 60 A32 0.04728 -0.02284 0.00907 0.43386 61 A33 0.00986 -0.09341 -0.03332 0.57825 62 A34 -0.07320 0.07960 -0.01074 0.87737 63 A35 -0.06831 0.04589 -0.01342 0.99216 64 A36 -0.01600 -0.03043 0.000001000.00000 65 A37 0.08019 -0.07788 0.000001000.00000 66 A38 0.08485 -0.04503 0.000001000.00000 67 A39 -0.04028 0.03085 0.000001000.00000 68 A40 -0.00872 0.02840 0.000001000.00000 69 A41 -0.02254 0.01494 0.000001000.00000 70 A42 0.02245 -0.01030 0.000001000.00000 71 A43 0.05289 -0.08932 0.000001000.00000 72 A44 0.07497 -0.03815 0.000001000.00000 73 A45 -0.04583 0.04063 0.000001000.00000 74 A46 -0.00857 0.00947 0.000001000.00000 75 A47 -0.02029 0.02191 0.000001000.00000 76 A48 -0.03388 0.06381 0.000001000.00000 77 A49 0.00566 -0.01345 0.000001000.00000 78 A50 0.00386 0.01814 0.000001000.00000 79 A51 -0.00733 0.00227 0.000001000.00000 80 A52 -0.07435 0.02952 0.000001000.00000 81 A53 0.02798 -0.00186 0.000001000.00000 82 A54 0.04789 -0.03398 0.000001000.00000 83 A55 0.00418 -0.01976 0.000001000.00000 84 A56 0.00532 0.02636 0.000001000.00000 85 A57 -0.00944 -0.00625 0.000001000.00000 86 A58 0.00793 -0.00456 0.000001000.00000 87 A59 -0.03330 0.02679 0.000001000.00000 88 D1 -0.01178 -0.02034 0.000001000.00000 89 D2 0.00895 -0.05875 0.000001000.00000 90 D3 -0.02171 0.02900 0.000001000.00000 91 D4 -0.00099 -0.00941 0.000001000.00000 92 D5 0.08222 -0.07120 0.000001000.00000 93 D6 0.10294 -0.10961 0.000001000.00000 94 D7 0.12493 -0.06799 0.000001000.00000 95 D8 -0.02195 0.08530 0.000001000.00000 96 D9 0.03224 -0.02931 0.000001000.00000 97 D10 0.13821 -0.11832 0.000001000.00000 98 D11 -0.00867 0.03497 0.000001000.00000 99 D12 0.04552 -0.07964 0.000001000.00000 100 D13 0.09382 -0.05800 0.000001000.00000 101 D14 -0.05306 0.09528 0.000001000.00000 102 D15 0.03493 -0.05505 0.000001000.00000 103 D16 0.02456 -0.00610 0.000001000.00000 104 D17 -0.02835 0.00545 0.000001000.00000 105 D18 0.01099 -0.01460 0.000001000.00000 106 D19 0.01409 0.00701 0.000001000.00000 107 D20 -0.00004 0.02372 0.000001000.00000 108 D21 0.02777 -0.03809 0.000001000.00000 109 D22 0.03087 -0.01648 0.000001000.00000 110 D23 0.01674 0.00023 0.000001000.00000 111 D24 0.05391 -0.04700 0.000001000.00000 112 D25 0.05702 -0.02539 0.000001000.00000 113 D26 0.04289 -0.00868 0.000001000.00000 114 D27 -0.12831 0.09707 0.000001000.00000 115 D28 0.02162 -0.05547 0.000001000.00000 116 D29 -0.04256 0.03823 0.000001000.00000 117 D30 -0.15224 0.13776 0.000001000.00000 118 D31 -0.00231 -0.01479 0.000001000.00000 119 D32 -0.06649 0.07891 0.000001000.00000 120 D33 0.14689 -0.08479 0.000001000.00000 121 D34 0.15160 -0.07719 0.000001000.00000 122 D35 0.14862 -0.07487 0.000001000.00000 123 D36 -0.00179 0.06282 0.000001000.00000 124 D37 0.00292 0.07042 0.000001000.00000 125 D38 -0.00006 0.07274 0.000001000.00000 126 D39 0.06129 -0.02557 0.000001000.00000 127 D40 0.06600 -0.01797 0.000001000.00000 128 D41 0.06302 -0.01565 0.000001000.00000 129 D42 0.00567 0.01346 0.000001000.00000 130 D43 0.02529 0.01197 0.000001000.00000 131 D44 0.02953 0.00704 0.000001000.00000 132 D45 -0.01489 0.01387 0.000001000.00000 133 D46 0.00473 0.01238 0.000001000.00000 134 D47 0.00897 0.00746 0.000001000.00000 135 D48 -0.00189 0.02125 0.000001000.00000 136 D49 0.01773 0.01976 0.000001000.00000 137 D50 0.02197 0.01484 0.000001000.00000 138 D51 -0.03500 0.00240 0.000001000.00000 139 D52 -0.03679 0.01672 0.000001000.00000 140 D53 -0.04536 0.03446 0.000001000.00000 141 D54 -0.03816 -0.00137 0.000001000.00000 142 D55 -0.03995 0.01295 0.000001000.00000 143 D56 -0.04852 0.03069 0.000001000.00000 144 D57 -0.02813 -0.01535 0.000001000.00000 145 D58 -0.02992 -0.00103 0.000001000.00000 146 D59 -0.03849 0.01670 0.000001000.00000 147 D60 -0.01769 -0.04321 0.000001000.00000 148 D61 -0.03285 -0.02132 0.000001000.00000 149 D62 -0.02300 -0.03980 0.000001000.00000 150 D63 -0.09539 0.07554 0.000001000.00000 151 D64 0.04795 -0.07635 0.000001000.00000 152 D65 0.01214 0.03850 0.000001000.00000 153 D66 -0.09519 0.07071 0.000001000.00000 154 D67 0.04815 -0.08118 0.000001000.00000 155 D68 0.01234 0.03366 0.000001000.00000 156 D69 -0.08839 0.04335 0.000001000.00000 157 D70 0.05495 -0.10855 0.000001000.00000 158 D71 0.01914 0.00630 0.000001000.00000 159 D72 -0.02146 0.00857 0.000001000.00000 160 D73 -0.03828 0.00772 0.000001000.00000 161 D74 -0.04188 0.00605 0.000001000.00000 162 D75 -0.00539 0.01507 0.000001000.00000 163 D76 -0.02221 0.01422 0.000001000.00000 164 D77 -0.02581 0.01255 0.000001000.00000 165 D78 -0.01753 0.02300 0.000001000.00000 166 D79 -0.03435 0.02215 0.000001000.00000 167 D80 -0.03794 0.02048 0.000001000.00000 168 D81 0.05227 -0.02527 0.000001000.00000 169 D82 0.09140 -0.04211 0.000001000.00000 170 D83 0.00570 -0.00748 0.000001000.00000 171 D84 0.07002 -0.11327 0.000001000.00000 172 D85 -0.08303 0.03524 0.000001000.00000 173 D86 -0.06961 0.10683 0.000001000.00000 174 D87 -0.00528 0.00104 0.000001000.00000 175 D88 -0.15833 0.14955 0.000001000.00000 176 D89 0.09113 -0.05908 0.000001000.00000 177 D90 0.15546 -0.16486 0.000001000.00000 178 D91 0.00241 -0.01635 0.000001000.00000 179 D92 0.01819 -0.02442 0.000001000.00000 180 D93 0.02012 -0.01221 0.000001000.00000 181 D94 0.00049 0.00184 0.000001000.00000 182 D95 0.00389 0.01806 0.000001000.00000 183 D96 0.00582 0.03028 0.000001000.00000 184 D97 0.15470 -0.15584 0.000001000.00000 185 D98 0.15810 -0.13962 0.000001000.00000 186 D99 0.16003 -0.12741 0.000001000.00000 187 D100 -0.09243 0.05019 0.000001000.00000 188 D101 0.08029 -0.11676 0.000001000.00000 189 D102 -0.05697 0.03203 0.000001000.00000 190 D103 -0.03669 0.09777 0.000001000.00000 191 D104 -0.00792 0.00937 0.000001000.00000 192 D105 0.01237 0.07512 0.000001000.00000 193 D106 -0.16360 0.15836 0.000001000.00000 194 D107 -0.14331 0.22411 0.000001000.00000 195 D108 0.00994 0.00233 0.000001000.00000 196 D109 -0.00689 -0.05144 0.000001000.00000 197 D110 -0.07810 0.01901 0.000001000.00000 198 D111 -0.00866 -0.01234 0.000001000.00000 199 D112 -0.01046 -0.02274 0.000001000.00000 200 D113 -0.02510 0.00195 0.000001000.00000 201 D114 -0.08430 0.01396 0.000001000.00000 202 D115 -0.08204 0.02663 0.000001000.00000 RFO step: Lambda0=1.757763073D-04 Lambda=-4.64191475D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02379468 RMS(Int)= 0.00065084 Iteration 2 RMS(Cart)= 0.00054247 RMS(Int)= 0.00031178 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00031178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65725 -0.01713 0.00000 -0.02302 -0.02304 2.63421 R2 2.65421 -0.00839 0.00000 -0.02186 -0.02184 2.63237 R3 2.08390 -0.00257 0.00000 -0.00443 -0.00443 2.07947 R4 5.32015 -0.00040 0.00000 0.05642 0.05611 5.37626 R5 2.66851 -0.01379 0.00000 -0.03506 -0.03502 2.63349 R6 2.08340 -0.00230 0.00000 -0.00414 -0.00414 2.07926 R7 2.82929 -0.00806 0.00000 -0.01694 -0.01705 2.81224 R8 2.08809 -0.00202 0.00000 -0.00450 -0.00450 2.08358 R9 4.02993 -0.00320 0.00000 0.02292 0.02275 4.05267 R10 2.89054 -0.00859 0.00000 -0.01447 -0.01459 2.87594 R11 2.13178 -0.00208 0.00000 -0.00462 -0.00462 2.12715 R12 2.12572 -0.00194 0.00000 -0.00463 -0.00450 2.12121 R13 2.83915 -0.01161 0.00000 -0.02642 -0.02641 2.81274 R14 2.13410 -0.00161 0.00000 -0.00464 -0.00464 2.12945 R15 2.12226 -0.00189 0.00000 -0.00323 -0.00323 2.11904 R16 2.08571 -0.00173 0.00000 -0.00374 -0.00374 2.08197 R17 4.05995 -0.00290 0.00000 0.01569 0.01558 4.07553 R18 6.14943 -0.00067 0.00000 0.04194 0.04212 6.19155 R19 4.12191 -0.00062 0.00000 0.03198 0.03223 4.15413 R20 2.68095 -0.00850 0.00000 -0.01411 -0.01399 2.66696 R21 2.07020 -0.00205 0.00000 -0.00420 -0.00420 2.06600 R22 2.82549 -0.00835 0.00000 -0.01159 -0.01194 2.81355 R23 2.07193 -0.00362 0.00000 -0.00774 -0.00769 2.06424 R24 2.83771 -0.01184 0.00000 -0.02276 -0.02226 2.81544 R25 2.67293 -0.00951 0.00000 -0.01069 -0.01036 2.66256 R26 2.31347 -0.00837 0.00000 -0.00528 -0.00528 2.30818 R27 2.68090 -0.01023 0.00000 -0.01255 -0.01284 2.66806 R28 2.31185 -0.00747 0.00000 -0.00467 -0.00467 2.30718 A1 2.05673 0.00079 0.00000 0.00435 0.00438 2.06111 A2 2.11179 -0.00042 0.00000 -0.00578 -0.00571 2.10607 A3 1.67611 0.00011 0.00000 0.01513 0.01492 1.69102 A4 2.10801 -0.00042 0.00000 -0.00043 -0.00067 2.10734 A5 1.33229 -0.00036 0.00000 -0.01459 -0.01465 1.31765 A6 1.59472 -0.00015 0.00000 -0.01420 -0.01403 1.58069 A7 2.06145 0.00202 0.00000 0.00386 0.00374 2.06520 A8 2.09898 -0.00051 0.00000 0.00074 0.00075 2.09973 A9 2.10531 -0.00142 0.00000 -0.00196 -0.00198 2.10333 A10 2.09557 -0.00120 0.00000 -0.00396 -0.00387 2.09170 A11 2.07767 0.00094 0.00000 0.00874 0.00867 2.08634 A12 1.71045 0.00068 0.00000 -0.00782 -0.00782 1.70263 A13 2.03740 -0.00026 0.00000 -0.00263 -0.00263 2.03478 A14 1.63952 0.00149 0.00000 0.00723 0.00709 1.64661 A15 1.71843 -0.00094 0.00000 -0.00492 -0.00485 1.71358 A16 1.97349 -0.00076 0.00000 0.00377 0.00380 1.97729 A17 1.89291 -0.00015 0.00000 -0.00961 -0.00970 1.88321 A18 1.91222 0.00055 0.00000 0.00460 0.00462 1.91684 A19 1.90277 0.00006 0.00000 0.00059 0.00068 1.90345 A20 1.92816 0.00030 0.00000 -0.00322 -0.00340 1.92476 A21 1.84980 0.00004 0.00000 0.00371 0.00385 1.85365 A22 1.98959 -0.00095 0.00000 -0.00315 -0.00329 1.98630 A23 1.88841 0.00039 0.00000 0.01134 0.01141 1.89981 A24 1.93138 0.00038 0.00000 -0.00695 -0.00706 1.92432 A25 1.86295 0.00017 0.00000 0.00502 0.00511 1.86806 A26 1.93159 -0.00020 0.00000 -0.00874 -0.00886 1.92273 A27 1.85296 0.00031 0.00000 0.00415 0.00418 1.85714 A28 2.09563 -0.00114 0.00000 -0.00394 -0.00386 2.09177 A29 2.10123 0.00079 0.00000 -0.00014 -0.00014 2.10109 A30 1.66612 0.00040 0.00000 0.00766 0.00758 1.67369 A31 2.02546 -0.00025 0.00000 0.00005 -0.00006 2.02540 A32 1.66855 0.00211 0.00000 -0.00022 -0.00023 1.66832 A33 1.70425 -0.00090 0.00000 0.00323 0.00324 1.70749 A34 1.52861 -0.00071 0.00000 0.00844 0.00816 1.53676 A35 1.76595 -0.00036 0.00000 -0.00792 -0.00825 1.75769 A36 1.87662 -0.00167 0.00000 -0.00408 -0.00439 1.87223 A37 1.52113 0.00092 0.00000 0.01300 0.01304 1.53417 A38 1.75535 0.00218 0.00000 0.00032 0.00044 1.75580 A39 2.21339 0.00071 0.00000 -0.00405 -0.00396 2.20943 A40 1.86964 -0.00124 0.00000 -0.00300 -0.00298 1.86666 A41 2.09876 -0.00006 0.00000 0.00237 0.00226 2.10102 A42 1.88171 -0.00106 0.00000 -0.00022 -0.00046 1.88125 A43 1.61778 0.00033 0.00000 -0.02624 -0.02614 1.59164 A44 1.66687 0.00121 0.00000 0.02680 0.02667 1.69354 A45 2.18169 0.00032 0.00000 0.00735 0.00710 2.18879 A46 1.86492 0.00023 0.00000 0.00441 0.00472 1.86964 A47 2.12258 -0.00081 0.00000 -0.01027 -0.01025 2.11232 A48 1.82911 -0.00083 0.00000 0.00195 0.00137 1.83049 A49 1.90048 0.00112 0.00000 0.00015 -0.00077 1.89970 A50 2.34957 -0.00014 0.00000 0.00617 0.00353 2.35310 A51 2.02585 -0.00063 0.00000 0.00713 0.00448 2.03033 A52 1.20662 -0.00172 0.00000 -0.01063 -0.01069 1.19593 A53 1.65439 0.00024 0.00000 0.00071 0.00070 1.65508 A54 1.87757 0.00119 0.00000 0.00281 0.00272 1.88030 A55 1.90098 0.00068 0.00000 0.00021 0.00001 1.90099 A56 2.36283 -0.00026 0.00000 -0.00473 -0.00464 2.35819 A57 2.01885 -0.00040 0.00000 0.00474 0.00484 2.02368 A58 1.88769 -0.00074 0.00000 -0.00098 -0.00034 1.88735 A59 1.21204 -0.00036 0.00000 -0.00657 -0.00665 1.20539 D1 -0.00949 -0.00004 0.00000 0.00059 0.00065 -0.00883 D2 2.93379 0.00031 0.00000 0.01519 0.01514 2.94893 D3 -3.02830 0.00050 0.00000 0.01767 0.01788 -3.01042 D4 -0.08502 0.00085 0.00000 0.03228 0.03236 -0.05266 D5 -1.36581 0.00032 0.00000 0.00929 0.00951 -1.35630 D6 1.57747 0.00067 0.00000 0.02390 0.02399 1.60146 D7 0.58948 0.00171 0.00000 0.00224 0.00223 0.59171 D8 -2.93421 -0.00014 0.00000 -0.00989 -0.00981 -2.94401 D9 -1.15078 -0.00078 0.00000 -0.00135 -0.00129 -1.15207 D10 -2.67462 0.00117 0.00000 -0.01520 -0.01538 -2.69000 D11 0.08488 -0.00068 0.00000 -0.02733 -0.02742 0.05747 D12 1.86831 -0.00132 0.00000 -0.01879 -0.01890 1.84941 D13 2.15420 0.00145 0.00000 0.01095 0.01065 2.16484 D14 -1.36948 -0.00041 0.00000 -0.00118 -0.00139 -1.37088 D15 1.87010 -0.00035 0.00000 0.01771 0.01747 1.88758 D16 -1.14510 0.00013 0.00000 0.03498 0.03482 -1.11028 D17 0.16183 -0.00033 0.00000 0.00927 0.00911 0.17095 D18 1.38282 0.00041 0.00000 -0.02066 -0.02078 1.36204 D19 -0.50976 -0.00030 0.00000 -0.02103 -0.02095 -0.53071 D20 -2.58413 -0.00028 0.00000 -0.02721 -0.02723 -2.61135 D21 -0.66329 -0.00039 0.00000 -0.02191 -0.02198 -0.68528 D22 -2.55587 -0.00109 0.00000 -0.02228 -0.02216 -2.57802 D23 1.65295 -0.00107 0.00000 -0.02847 -0.02843 1.62452 D24 -2.78209 -0.00003 0.00000 -0.02706 -0.02724 -2.80933 D25 1.60852 -0.00074 0.00000 -0.02743 -0.02741 1.58111 D26 -0.46585 -0.00072 0.00000 -0.03361 -0.03369 -0.49954 D27 -0.59334 -0.00108 0.00000 0.00388 0.00386 -0.58949 D28 2.96103 0.00038 0.00000 -0.00136 -0.00152 2.95951 D29 1.13967 0.00081 0.00000 0.00670 0.00656 1.14622 D30 2.74731 -0.00154 0.00000 -0.01111 -0.01098 2.73633 D31 0.01851 -0.00008 0.00000 -0.01635 -0.01636 0.00215 D32 -1.80286 0.00035 0.00000 -0.00829 -0.00828 -1.81114 D33 0.58422 0.00056 0.00000 -0.00796 -0.00801 0.57621 D34 -1.52831 0.00109 0.00000 -0.00443 -0.00454 -1.53285 D35 2.74324 0.00083 0.00000 -0.00602 -0.00623 2.73701 D36 -2.96094 -0.00059 0.00000 -0.00021 -0.00017 -2.96111 D37 1.20971 -0.00006 0.00000 0.00331 0.00330 1.21301 D38 -0.80193 -0.00032 0.00000 0.00173 0.00161 -0.80032 D39 -1.18903 -0.00091 0.00000 -0.00243 -0.00239 -1.19142 D40 2.98163 -0.00039 0.00000 0.00110 0.00107 2.98270 D41 0.96999 -0.00065 0.00000 -0.00049 -0.00062 0.96937 D42 -0.90617 0.00074 0.00000 -0.03035 -0.03055 -0.93673 D43 3.13969 0.00058 0.00000 -0.02664 -0.02681 3.11288 D44 1.00823 0.00121 0.00000 -0.01560 -0.01539 0.99284 D45 1.20775 -0.00007 0.00000 -0.03421 -0.03437 1.17338 D46 -1.02957 -0.00023 0.00000 -0.03050 -0.03063 -1.06020 D47 3.12215 0.00040 0.00000 -0.01946 -0.01920 3.10295 D48 -3.01974 -0.00017 0.00000 -0.03619 -0.03639 -3.05613 D49 1.02612 -0.00033 0.00000 -0.03249 -0.03264 0.99348 D50 -1.10534 0.00030 0.00000 -0.02144 -0.02122 -1.12656 D51 -0.02519 0.00028 0.00000 0.00816 0.00828 -0.01691 D52 -2.09458 0.00039 0.00000 -0.00398 -0.00398 -2.09856 D53 2.16533 -0.00043 0.00000 -0.01172 -0.01170 2.15363 D54 2.08175 -0.00037 0.00000 -0.00115 -0.00107 2.08068 D55 0.01236 -0.00026 0.00000 -0.01329 -0.01333 -0.00097 D56 -2.01091 -0.00107 0.00000 -0.02103 -0.02106 -2.03197 D57 -2.17541 -0.00011 0.00000 0.00185 0.00205 -2.17336 D58 2.03839 -0.00001 0.00000 -0.01029 -0.01021 2.02817 D59 0.01511 -0.00082 0.00000 -0.01803 -0.01794 -0.00282 D60 -0.65214 0.00064 0.00000 0.02032 0.02009 -0.63205 D61 1.53326 0.00027 0.00000 0.02614 0.02583 1.55910 D62 -2.69113 0.00051 0.00000 0.02728 0.02707 -2.66406 D63 -0.54953 -0.00066 0.00000 -0.00390 -0.00394 -0.55346 D64 2.95818 0.00088 0.00000 0.00771 0.00757 2.96575 D65 1.18934 0.00085 0.00000 0.00416 0.00403 1.19338 D66 1.53433 -0.00063 0.00000 0.01177 0.01183 1.54616 D67 -1.24115 0.00092 0.00000 0.02338 0.02333 -1.21781 D68 -3.00999 0.00089 0.00000 0.01983 0.01980 -2.99019 D69 -2.73993 -0.00026 0.00000 0.01504 0.01508 -2.72485 D70 0.76778 0.00128 0.00000 0.02665 0.02659 0.79436 D71 -1.00106 0.00125 0.00000 0.02310 0.02305 -0.97801 D72 1.10706 -0.00195 0.00000 -0.03609 -0.03622 1.07084 D73 -2.94482 -0.00117 0.00000 -0.03645 -0.03652 -2.98134 D74 -0.84599 -0.00094 0.00000 -0.03159 -0.03170 -0.87769 D75 -1.00492 -0.00121 0.00000 -0.03335 -0.03356 -1.03847 D76 1.22639 -0.00043 0.00000 -0.03371 -0.03386 1.19253 D77 -2.95797 -0.00021 0.00000 -0.02885 -0.02904 -2.98700 D78 -3.05189 -0.00122 0.00000 -0.03394 -0.03403 -3.08593 D79 -0.82059 -0.00044 0.00000 -0.03430 -0.03434 -0.85493 D80 1.27824 -0.00022 0.00000 -0.02944 -0.02951 1.24873 D81 -0.40704 -0.00054 0.00000 -0.03113 -0.03127 -0.43831 D82 -0.19989 -0.00058 0.00000 -0.05161 -0.05164 -0.25152 D83 -0.11174 0.00038 0.00000 0.03650 0.03636 -0.07538 D84 1.74831 0.00011 0.00000 0.00525 0.00488 1.75319 D85 -1.88657 -0.00067 0.00000 0.00497 0.00483 -1.88174 D86 -1.85471 0.00020 0.00000 0.02439 0.02443 -1.83029 D87 0.00534 -0.00006 0.00000 -0.00686 -0.00705 -0.00171 D88 2.65365 -0.00084 0.00000 -0.00715 -0.00711 2.64654 D89 1.76231 0.00160 0.00000 0.03386 0.03376 1.79607 D90 -2.66082 0.00134 0.00000 0.00261 0.00228 -2.65853 D91 -0.01251 0.00056 0.00000 0.00232 0.00223 -0.01028 D92 1.94382 -0.00132 0.00000 0.00233 0.00213 1.94594 D93 -1.23549 -0.00081 0.00000 0.01036 0.01025 -1.22525 D94 -1.54922 0.00064 0.00000 0.01072 0.01077 -1.53845 D95 -0.01461 0.00003 0.00000 0.00765 0.00773 -0.00688 D96 3.08926 0.00054 0.00000 0.01568 0.01585 3.10511 D97 2.03044 0.00165 0.00000 0.02141 0.02131 2.05175 D98 -2.71814 0.00104 0.00000 0.01834 0.01827 -2.69987 D99 0.38573 0.00155 0.00000 0.02636 0.02639 0.41213 D100 -1.39188 -0.00008 0.00000 0.04394 0.04387 -1.34801 D101 2.31087 0.00048 0.00000 0.03947 0.03913 2.35000 D102 -1.89290 -0.00032 0.00000 -0.02199 -0.02201 -1.91490 D103 1.10933 0.00301 0.00000 0.10646 0.10640 1.21573 D104 0.03582 -0.00097 0.00000 -0.01164 -0.01157 0.02426 D105 3.03805 0.00237 0.00000 0.11681 0.11684 -3.12829 D106 2.70451 -0.00134 0.00000 -0.00604 -0.00590 2.69861 D107 -0.57645 0.00200 0.00000 0.12241 0.12250 -0.45394 D108 -0.04504 0.00100 0.00000 0.01653 0.01648 -0.02856 D109 -3.07633 -0.00165 0.00000 -0.08518 -0.08515 3.12171 D110 1.25142 -0.00245 0.00000 -0.02610 -0.02616 1.22526 D111 0.03725 -0.00068 0.00000 -0.01509 -0.01508 0.02217 D112 -3.07495 -0.00107 0.00000 -0.02113 -0.02125 -3.09620 D113 0.16325 0.00007 0.00000 0.01000 0.00986 0.17311 D114 1.52154 -0.00127 0.00000 -0.00295 -0.00321 1.51832 D115 -1.65965 -0.00072 0.00000 0.00539 0.00524 -1.65441 Item Value Threshold Converged? Maximum Force 0.017132 0.000450 NO RMS Force 0.002853 0.000300 NO Maximum Displacement 0.149711 0.001800 NO RMS Displacement 0.023795 0.001200 NO Predicted change in Energy=-2.491416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906812 0.453131 -0.052793 2 6 0 -0.536555 0.350543 -1.392762 3 6 0 0.550560 -0.458313 -1.718350 4 6 0 1.696543 -0.573450 -0.775949 5 6 0 1.284996 -0.479429 0.686214 6 6 0 -0.174662 -0.268577 0.887165 7 1 0 -1.829176 0.979204 0.235978 8 1 0 -1.189684 0.752751 -2.181625 9 1 0 -0.539658 -0.366558 1.922053 10 1 0 0.755859 -0.693249 -2.775871 11 1 0 1.813101 0.397413 1.157450 12 1 0 1.624356 -1.390839 1.244411 13 1 0 2.420262 0.256816 -1.008232 14 1 0 2.249053 -1.532337 -0.963751 15 6 0 -0.767677 -2.218017 0.180571 16 6 0 -0.315552 -2.336421 -1.151088 17 1 0 -0.292798 -2.640590 1.070054 18 1 0 0.581428 -2.872296 -1.469657 19 6 0 -1.515584 -2.256918 -2.030470 20 6 0 -2.246025 -2.050727 0.123831 21 8 0 -2.656428 -2.061569 -1.227038 22 8 0 -3.136305 -1.938683 0.951755 23 8 0 -1.704947 -2.312704 -3.235851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393962 0.000000 3 C 2.393479 1.393584 0.000000 4 C 2.890377 2.494183 1.488171 0.000000 5 C 2.493957 2.886007 2.514313 1.521884 0.000000 6 C 1.392992 2.390050 2.711209 2.521964 1.488436 7 H 1.100408 2.172298 3.398382 3.983143 3.468197 8 H 2.168343 1.100297 2.170196 3.473477 3.983316 9 H 2.169495 3.391495 3.801253 3.510357 2.206671 10 H 3.390253 2.161673 1.102585 2.213352 3.508808 11 H 2.977536 3.467947 3.255226 2.166608 1.126859 12 H 3.389658 3.828397 3.286426 2.180639 1.121346 13 H 3.467105 2.983188 2.124020 1.125640 2.168417 14 H 3.838152 3.389527 2.146584 1.122498 2.181835 15 C 2.684930 3.020975 2.905203 3.113183 2.737120 16 C 3.055723 2.706848 2.144581 2.701356 3.063634 17 H 3.347971 3.882235 3.639887 3.411491 2.703217 18 H 3.909070 3.412109 2.426956 2.647529 3.296756 19 C 3.409718 2.857275 2.757054 3.837401 4.287550 20 C 2.844995 3.314881 3.708140 4.305321 3.905555 21 O 3.280812 3.215526 3.618921 4.622373 4.658167 22 O 3.420604 4.182823 4.786850 5.310861 4.663457 23 O 4.291703 3.443109 3.290727 4.543815 5.261487 6 7 8 9 10 6 C 0.000000 7 H 2.172192 0.000000 8 H 3.389815 2.510983 0.000000 9 H 1.101733 2.513320 4.302971 0.000000 10 H 3.803163 4.307058 2.495834 4.884218 0.000000 11 H 2.113717 3.801812 4.504709 2.589159 4.216434 12 H 2.150247 4.308239 4.924583 2.488234 4.171761 13 H 3.256102 4.486382 3.828121 4.211447 2.607184 14 H 3.301117 4.937524 4.304620 4.178973 2.493486 15 C 2.156677 3.369284 3.818838 2.551990 3.658775 16 C 2.906941 3.899793 3.371810 3.657155 2.547128 17 H 2.381984 4.019832 4.784619 2.440914 4.436548 18 H 3.592441 4.853273 4.096914 4.363399 2.546541 19 C 3.776793 3.963283 3.031034 4.488689 2.856595 20 C 2.837125 3.060526 3.780274 2.996951 4.388887 21 O 3.720730 3.474343 3.314057 4.155785 3.989347 22 O 3.400699 3.276428 4.566313 3.186790 5.531297 23 O 4.849689 4.785988 3.282362 5.634656 2.981574 11 12 13 14 15 11 H 0.000000 12 H 1.800287 0.000000 13 H 2.253572 2.902177 0.000000 14 H 2.900600 2.299184 1.797876 0.000000 15 C 3.801997 2.745505 4.207256 3.298528 0.000000 16 C 4.163456 3.224249 3.772262 2.694225 1.411294 17 H 3.697555 2.295159 4.480505 3.438836 1.093278 18 H 4.371465 3.263216 3.658629 2.198273 2.229667 19 C 5.318689 4.618892 4.780660 3.979371 2.334434 20 C 4.851625 4.083013 5.327340 4.653739 1.488865 21 O 5.631080 4.988291 5.585299 4.940967 2.360767 22 O 5.476886 4.801008 6.287861 5.730302 2.506622 23 O 6.246798 5.657458 5.346220 4.626611 3.543922 16 17 18 19 20 16 C 0.000000 17 H 2.241987 0.000000 18 H 1.092346 2.695939 0.000000 19 C 1.489869 3.354945 2.256249 0.000000 20 C 2.331043 2.249082 3.347935 2.284091 0.000000 21 O 2.358180 3.346437 3.346618 1.408968 1.411876 22 O 3.540733 2.931246 4.533918 3.409058 1.220906 23 O 2.505438 4.543401 2.942804 1.221439 3.413042 21 22 23 21 O 0.000000 22 O 2.234395 0.000000 23 O 2.236898 4.441252 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 -0.837238 0.776268 1.399411 2 6 0 -0.786400 -0.615611 1.456121 3 6 0 -1.240493 -1.339303 0.355147 4 6 0 -2.375037 -0.819860 -0.455805 5 6 0 -2.415544 0.699670 -0.530072 6 6 0 -1.330209 1.367916 0.238653 7 1 0 -0.377989 1.387427 2.190911 8 1 0 -0.242292 -1.118655 2.269477 9 1 0 -1.217587 2.451500 0.074404 10 1 0 -1.052989 -2.424582 0.303132 11 1 0 -3.393501 1.059240 -0.100978 12 1 0 -2.395833 1.036752 -1.599373 13 1 0 -3.330830 -1.190780 0.008893 14 1 0 -2.337582 -1.259002 -1.488158 15 6 0 0.272814 0.708015 -1.044352 16 6 0 0.260098 -0.703211 -1.038712 17 1 0 -0.134474 1.360317 -1.821446 18 1 0 -0.165995 -1.335438 -1.820986 19 6 0 1.442641 -1.149382 -0.249893 20 6 0 1.455349 1.134671 -0.246671 21 8 0 2.124528 -0.013584 0.229881 22 8 0 1.959701 2.207170 0.046566 23 8 0 1.912419 -2.233814 0.058698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580257 0.8709199 0.6579563 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 469.6254387220 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.001812 0.005370 -0.005854 Ang= -0.93 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) = -0.511029211507E-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 -0.000745627 0.003702431 -0.000153833 2 6 -0.002354318 0.001432484 -0.000637358 3 6 0.000500146 -0.003171456 -0.001462464 4 6 0.001887489 -0.000147240 0.000231385 5 6 0.002018726 0.001022367 0.001103650 6 6 -0.000808047 -0.003958725 0.000641998 7 1 -0.000824065 -0.000956803 -0.000307472 8 1 0.000132139 0.001027745 -0.000327922 9 1 -0.000488974 0.000892848 0.000427389 10 1 0.000516420 -0.000332882 -0.000093912 11 1 0.000385237 -0.000191160 0.000186906 12 1 0.000001172 -0.000818349 -0.000187806 13 1 -0.000064719 0.000452195 -0.000200414 14 1 0.000348092 -0.000128130 0.000648867 15 6 0.000506930 0.002956769 0.001618032 16 6 -0.001328872 0.001126985 -0.000581818 17 1 0.000133979 -0.001076711 -0.000903604 18 1 0.000104160 0.000103570 -0.000893788 19 6 -0.000241451 0.000624735 0.000930237 20 6 -0.001291746 -0.002159393 -0.002277617 21 8 0.000236702 -0.000663714 0.000938432 22 8 0.001232594 0.000682014 -0.000438305 23 8 0.000144032 -0.000419581 0.001739415 ------------------------------------------------------------------- Cartesian Forces: Max 0.003958725 RMS 0.001234011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003209307 RMS 0.000525454 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 18 19 20 22 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 --- -0.04589 0.00056 0.00138 0.01063 0.01534 Eigenvalues --- 0.02001 0.02204 0.02637 0.02829 0.02998 Eigenvalues --- 0.03127 0.03177 0.03291 0.03571 0.03759 Eigenvalues --- 0.04151 0.04492 0.04572 0.05168 0.05407 Eigenvalues --- 0.05581 0.05890 0.06153 0.06544 0.07191 Eigenvalues --- 0.07327 0.07478 0.08374 0.08728 0.08783 Eigenvalues --- 0.10089 0.10433 0.10666 0.11037 0.12558 Eigenvalues --- 0.13398 0.14784 0.15598 0.17693 0.22544 Eigenvalues --- 0.24041 0.24963 0.26997 0.30186 0.30652 Eigenvalues --- 0.31308 0.31434 0.31447 0.32206 0.32215 Eigenvalues --- 0.32685 0.32694 0.32926 0.33153 0.33990 Eigenvalues --- 0.34074 0.34607 0.40407 0.41753 0.44025 Eigenvalues --- 0.58211 0.87601 0.991811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 R4 D107 D90 1 0.45760 0.42878 0.19921 0.17861 -0.16863 D97 D106 D88 D98 D30 1 -0.16355 0.16179 0.15393 -0.14797 0.14367 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02698 0.06174 -0.00237 -0.04589 2 R2 0.04686 -0.10319 0.00177 0.00056 3 R3 -0.00472 -0.00173 -0.00059 0.00138 4 R4 0.20986 0.19921 0.00042 0.01063 5 R5 0.04585 -0.10935 -0.00054 0.01534 6 R6 -0.00224 -0.00190 -0.00073 0.02001 7 R7 0.01545 -0.03403 0.00028 0.02204 8 R8 0.00581 -0.00640 0.00078 0.02637 9 R9 -0.21377 0.45760 0.00005 0.02829 10 R10 0.00360 -0.00884 0.00010 0.02998 11 R11 -0.00189 -0.00448 0.00009 0.03127 12 R12 -0.00149 0.00020 0.00014 0.03177 13 R13 0.02006 -0.02967 -0.00016 0.03291 14 R14 -0.00253 0.00064 -0.00039 0.03571 15 R15 -0.00106 -0.00145 0.00030 0.03759 16 R16 0.00597 -0.00771 -0.00047 0.04151 17 R17 -0.24059 0.42878 0.00040 0.04492 18 R18 0.45740 -0.03580 0.00005 0.04572 19 R19 0.17199 0.04777 0.00027 0.05168 20 R20 0.05809 -0.07246 0.00000 0.05407 21 R21 0.01176 -0.00264 -0.00025 0.05581 22 R22 0.00349 0.00934 -0.00035 0.05890 23 R23 0.00850 -0.00424 0.00004 0.06153 24 R24 0.00168 0.02238 -0.00004 0.06544 25 R25 -0.00012 0.02745 -0.00008 0.07191 26 R26 0.00094 0.01065 -0.00015 0.07327 27 R27 -0.00094 0.02740 -0.00004 0.07478 28 R28 -0.00125 0.01061 0.00023 0.08374 29 A1 -0.01469 0.02009 -0.00044 0.08728 30 A2 0.03047 -0.01830 0.00008 0.08783 31 A3 0.00841 -0.01064 -0.00004 0.10089 32 A4 -0.01417 -0.00811 -0.00047 0.10433 33 A5 -0.08665 0.05136 0.00036 0.10666 34 A6 0.08105 -0.08041 -0.00040 0.11037 35 A7 -0.01632 0.01650 -0.00005 0.12558 36 A8 0.02314 -0.02163 -0.00006 0.13398 37 A9 -0.00354 -0.00220 0.00023 0.14784 38 A10 -0.03898 0.01448 0.00005 0.15598 39 A11 -0.01365 0.01474 -0.00119 0.17693 40 A12 0.05257 -0.03466 0.00021 0.22544 41 A13 -0.00224 0.02453 0.00067 0.24041 42 A14 0.05385 -0.03599 -0.00007 0.24963 43 A15 0.03150 -0.06498 0.00033 0.26997 44 A16 -0.01730 0.01430 0.00029 0.30186 45 A17 0.00578 -0.00239 0.00087 0.30652 46 A18 -0.00238 0.00782 -0.00007 0.31308 47 A19 0.00224 -0.01128 0.00028 0.31434 48 A20 0.01174 -0.00544 0.00027 0.31447 49 A21 0.00097 -0.00435 -0.00012 0.32206 50 A22 -0.01123 0.01701 0.00037 0.32215 51 A23 0.00149 -0.00476 0.00013 0.32685 52 A24 0.00389 0.01079 -0.00016 0.32694 53 A25 0.00531 -0.01968 -0.00070 0.32926 54 A26 -0.00231 0.01274 0.00033 0.33153 55 A27 0.00395 -0.01995 -0.00029 0.33990 56 A28 -0.03678 0.00218 0.00016 0.34074 57 A29 -0.01411 0.03690 0.00013 0.34607 58 A30 0.07332 -0.02176 -0.00093 0.40407 59 A31 0.00046 0.01396 -0.00051 0.41753 60 A32 0.04750 -0.02080 -0.00553 0.44025 61 A33 0.01007 -0.09747 0.00197 0.58211 62 A34 -0.07428 0.08321 -0.00065 0.87601 63 A35 -0.06664 0.04637 -0.00180 0.99181 64 A36 -0.01522 -0.02951 0.000001000.00000 65 A37 0.07974 -0.08389 0.000001000.00000 66 A38 0.08478 -0.04366 0.000001000.00000 67 A39 -0.04064 0.03403 0.000001000.00000 68 A40 -0.00780 0.02805 0.000001000.00000 69 A41 -0.02489 0.01587 0.000001000.00000 70 A42 0.02187 -0.00996 0.000001000.00000 71 A43 0.05536 -0.08776 0.000001000.00000 72 A44 0.07340 -0.04287 0.000001000.00000 73 A45 -0.04548 0.03953 0.000001000.00000 74 A46 -0.01001 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0.000001000.00000 122 D35 0.14907 -0.07584 0.000001000.00000 123 D36 -0.00183 0.06247 0.000001000.00000 124 D37 0.00229 0.06928 0.000001000.00000 125 D38 -0.00080 0.07163 0.000001000.00000 126 D39 0.06175 -0.02567 0.000001000.00000 127 D40 0.06588 -0.01885 0.000001000.00000 128 D41 0.06279 -0.01651 0.000001000.00000 129 D42 0.00788 0.01670 0.000001000.00000 130 D43 0.02779 0.01367 0.000001000.00000 131 D44 0.03113 0.00668 0.000001000.00000 132 D45 -0.01239 0.01850 0.000001000.00000 133 D46 0.00752 0.01547 0.000001000.00000 134 D47 0.01085 0.00847 0.000001000.00000 135 D48 0.00128 0.02584 0.000001000.00000 136 D49 0.02119 0.02281 0.000001000.00000 137 D50 0.02453 0.01582 0.000001000.00000 138 D51 -0.03521 0.00299 0.000001000.00000 139 D52 -0.03580 0.02036 0.000001000.00000 140 D53 -0.04362 0.04109 0.000001000.00000 141 D54 -0.03757 0.00137 0.000001000.00000 142 D55 -0.03815 0.01874 0.000001000.00000 143 D56 -0.04597 0.03948 0.000001000.00000 144 D57 -0.02843 -0.01354 0.000001000.00000 145 D58 -0.02901 0.00383 0.000001000.00000 146 D59 -0.03683 0.02457 0.000001000.00000 147 D60 -0.01891 -0.04477 0.000001000.00000 148 D61 -0.03444 -0.02476 0.000001000.00000 149 D62 -0.02505 -0.04352 0.000001000.00000 150 D63 -0.09546 0.07462 0.000001000.00000 151 D64 0.04760 -0.08114 0.000001000.00000 152 D65 0.01146 0.03709 0.000001000.00000 153 D66 -0.09681 0.06549 0.000001000.00000 154 D67 0.04624 -0.09026 0.000001000.00000 155 D68 0.01011 0.02797 0.000001000.00000 156 D69 -0.09040 0.03760 0.000001000.00000 157 D70 0.05265 -0.11815 0.000001000.00000 158 D71 0.01652 0.00008 0.000001000.00000 159 D72 -0.01819 0.01395 0.000001000.00000 160 D73 -0.03533 0.01381 0.000001000.00000 161 D74 -0.03935 0.01062 0.000001000.00000 162 D75 -0.00202 0.01926 0.000001000.00000 163 D76 -0.01916 0.01913 0.000001000.00000 164 D77 -0.02319 0.01594 0.000001000.00000 165 D78 -0.01407 0.02687 0.000001000.00000 166 D79 -0.03121 0.02674 0.000001000.00000 167 D80 -0.03523 0.02355 0.000001000.00000 168 D81 0.05605 -0.02318 0.000001000.00000 169 D82 0.09740 -0.04113 0.000001000.00000 170 D83 0.00343 -0.01440 0.000001000.00000 171 D84 0.07150 -0.11896 0.000001000.00000 172 D85 -0.08346 0.03419 0.000001000.00000 173 D86 -0.07145 0.10534 0.000001000.00000 174 D87 -0.00338 0.00078 0.000001000.00000 175 D88 -0.15834 0.15393 0.000001000.00000 176 D89 0.08935 -0.06406 0.000001000.00000 177 D90 0.15741 -0.16863 0.000001000.00000 178 D91 0.00245 -0.01548 0.000001000.00000 179 D92 0.01786 -0.02630 0.000001000.00000 180 D93 0.01877 -0.01417 0.000001000.00000 181 D94 -0.00060 -0.00104 0.000001000.00000 182 D95 0.00282 0.01453 0.000001000.00000 183 D96 0.00373 0.02666 0.000001000.00000 184 D97 0.15385 -0.16355 0.000001000.00000 185 D98 0.15727 -0.14797 0.000001000.00000 186 D99 0.15818 -0.13584 0.000001000.00000 187 D100 -0.09731 0.04832 0.000001000.00000 188 D101 0.07670 -0.12120 0.000001000.00000 189 D102 -0.05567 0.03622 0.000001000.00000 190 D103 -0.04781 0.05304 0.000001000.00000 191 D104 -0.00692 0.01143 0.000001000.00000 192 D105 0.00094 0.02825 0.000001000.00000 193 D106 -0.16283 0.16179 0.000001000.00000 194 D107 -0.15497 0.17861 0.000001000.00000 195 D108 0.00839 -0.00203 0.000001000.00000 196 D109 0.00211 -0.01548 0.000001000.00000 197 D110 -0.07574 0.02563 0.000001000.00000 198 D111 -0.00706 -0.00745 0.000001000.00000 199 D112 -0.00800 -0.01768 0.000001000.00000 200 D113 -0.02590 0.00060 0.000001000.00000 201 D114 -0.08416 0.01514 0.000001000.00000 202 D115 -0.08302 0.02783 0.000001000.00000 RFO step: Lambda0=1.216056031D-04 Lambda=-1.70765330D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.04833308 RMS(Int)= 0.00136067 Iteration 2 RMS(Cart)= 0.00136056 RMS(Int)= 0.00064837 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00064837 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63421 0.00089 0.00000 0.01494 0.01485 2.64905 R2 2.63237 0.00262 0.00000 0.00218 0.00225 2.63462 R3 2.07947 0.00008 0.00000 0.00141 0.00157 2.08104 R4 5.37626 0.00061 0.00000 0.15902 0.15809 5.53435 R5 2.63349 0.00321 0.00000 0.00232 0.00278 2.63627 R6 2.07926 0.00053 0.00000 0.00244 0.00244 2.08170 R7 2.81224 0.00204 0.00000 0.01027 0.00987 2.82211 R8 2.08358 0.00026 0.00000 -0.00025 -0.00025 2.08334 R9 4.05267 -0.00037 0.00000 0.07528 0.07425 4.12692 R10 2.87594 0.00095 0.00000 0.00409 0.00401 2.87996 R11 2.12715 0.00033 0.00000 0.00235 0.00235 2.12950 R12 2.12121 -0.00003 0.00000 -0.00068 -0.00006 2.12115 R13 2.81274 0.00250 0.00000 0.01297 0.01316 2.82589 R14 2.12945 0.00011 0.00000 -0.00184 -0.00184 2.12762 R15 2.11904 0.00057 0.00000 0.00544 0.00544 2.12448 R16 2.08197 0.00048 0.00000 0.00291 0.00291 2.08488 R17 4.07553 -0.00085 0.00000 0.02717 0.02610 4.10162 R18 6.19155 -0.00007 0.00000 0.15951 0.16055 6.35210 R19 4.15413 0.00023 0.00000 0.09708 0.09821 4.25235 R20 2.66696 -0.00040 0.00000 -0.01078 -0.01074 2.65622 R21 2.06600 -0.00026 0.00000 -0.00138 -0.00138 2.06462 R22 2.81355 0.00003 0.00000 0.00314 0.00298 2.81653 R23 2.06424 0.00048 0.00000 0.00446 0.00465 2.06888 R24 2.81544 -0.00111 0.00000 -0.00220 -0.00224 2.81321 R25 2.66256 -0.00074 0.00000 0.00012 0.00023 2.66280 R26 2.30818 -0.00172 0.00000 -0.00311 -0.00311 2.30507 R27 2.66806 -0.00180 0.00000 -0.01000 -0.00989 2.65816 R28 2.30718 -0.00105 0.00000 -0.00163 -0.00167 2.30551 A1 2.06111 -0.00009 0.00000 0.00357 0.00370 2.06481 A2 2.10607 -0.00005 0.00000 -0.00976 -0.00936 2.09671 A3 1.69102 -0.00005 0.00000 0.03730 0.03625 1.72727 A4 2.10734 0.00008 0.00000 0.00073 -0.00075 2.10658 A5 1.31765 -0.00042 0.00000 -0.04649 -0.04626 1.27138 A6 1.58069 0.00006 0.00000 -0.02668 -0.02612 1.55457 A7 2.06520 -0.00050 0.00000 -0.00412 -0.00479 2.06040 A8 2.09973 0.00017 0.00000 0.00022 0.00038 2.10011 A9 2.10333 0.00031 0.00000 0.00762 0.00781 2.11114 A10 2.09170 0.00027 0.00000 0.00059 0.00111 2.09282 A11 2.08634 -0.00008 0.00000 0.01334 0.01292 2.09927 A12 1.70263 -0.00017 0.00000 -0.01884 -0.01883 1.68380 A13 2.03478 -0.00021 0.00000 -0.00692 -0.00699 2.02778 A14 1.64661 -0.00010 0.00000 0.01013 0.00914 1.65575 A15 1.71358 0.00032 0.00000 -0.00891 -0.00832 1.70526 A16 1.97729 0.00007 0.00000 0.00671 0.00694 1.98423 A17 1.88321 -0.00007 0.00000 -0.01159 -0.01206 1.87115 A18 1.91684 -0.00006 0.00000 0.00687 0.00683 1.92367 A19 1.90345 0.00017 0.00000 0.00018 0.00064 1.90409 A20 1.92476 -0.00020 0.00000 -0.00927 -0.00994 1.91483 A21 1.85365 0.00009 0.00000 0.00707 0.00764 1.86128 A22 1.98630 -0.00026 0.00000 -0.00585 -0.00647 1.97983 A23 1.89981 0.00015 0.00000 0.00514 0.00561 1.90543 A24 1.92432 -0.00026 0.00000 -0.00998 -0.01013 1.91419 A25 1.86806 0.00031 0.00000 0.01319 0.01360 1.88165 A26 1.92273 0.00010 0.00000 -0.00122 -0.00137 1.92136 A27 1.85714 0.00000 0.00000 -0.00004 -0.00012 1.85702 A28 2.09177 0.00029 0.00000 0.00488 0.00533 2.09710 A29 2.10109 -0.00042 0.00000 -0.01144 -0.01152 2.08957 A30 1.67369 0.00000 0.00000 0.02438 0.02391 1.69760 A31 2.02540 0.00007 0.00000 0.00488 0.00469 2.03008 A32 1.66832 0.00000 0.00000 -0.02218 -0.02235 1.64597 A33 1.70749 0.00018 0.00000 0.00136 0.00168 1.70918 A34 1.53676 -0.00021 0.00000 0.01172 0.01058 1.54734 A35 1.75769 -0.00029 0.00000 -0.02738 -0.02853 1.72917 A36 1.87223 0.00030 0.00000 0.00292 0.00111 1.87335 A37 1.53417 -0.00007 0.00000 0.01344 0.01411 1.54828 A38 1.75580 0.00038 0.00000 -0.00177 -0.00165 1.75415 A39 2.20943 -0.00021 0.00000 -0.01153 -0.01142 2.19801 A40 1.86666 -0.00028 0.00000 0.00154 0.00200 1.86866 A41 2.10102 0.00022 0.00000 0.00233 0.00213 2.10315 A42 1.88125 0.00049 0.00000 0.00079 -0.00027 1.88098 A43 1.59164 -0.00045 0.00000 -0.06965 -0.06910 1.52254 A44 1.69354 0.00044 0.00000 0.06661 0.06666 1.76020 A45 2.18879 0.00005 0.00000 0.02067 0.01967 2.20847 A46 1.86964 -0.00049 0.00000 -0.00497 -0.00523 1.86442 A47 2.11232 0.00026 0.00000 -0.00950 -0.00800 2.10433 A48 1.83049 0.00046 0.00000 0.01448 0.01139 1.84188 A49 1.89970 0.00080 0.00000 0.00756 0.00744 1.90714 A50 2.35310 -0.00032 0.00000 -0.00237 -0.00255 2.35055 A51 2.03033 -0.00047 0.00000 -0.00489 -0.00507 2.02526 A52 1.19593 0.00011 0.00000 -0.02195 -0.02248 1.17345 A53 1.65508 0.00020 0.00000 -0.01131 -0.01103 1.64405 A54 1.88030 -0.00022 0.00000 0.01434 0.01414 1.89443 A55 1.90099 0.00045 0.00000 0.00378 0.00331 1.90430 A56 2.35819 -0.00044 0.00000 -0.00771 -0.00748 2.35071 A57 2.02368 -0.00001 0.00000 0.00438 0.00446 2.02815 A58 1.88735 -0.00047 0.00000 -0.00763 -0.00733 1.88001 A59 1.20539 0.00034 0.00000 -0.02196 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0.00000 0.02777 0.02764 1.24065 D38 -0.80032 -0.00003 0.00000 0.02215 0.02168 -0.77864 D39 -1.19142 0.00050 0.00000 0.01820 0.01852 -1.17290 D40 2.98270 0.00029 0.00000 0.02178 0.02173 3.00443 D41 0.96937 0.00025 0.00000 0.01616 0.01578 0.98515 D42 -0.93673 -0.00032 0.00000 -0.07594 -0.07615 -1.01287 D43 3.11288 -0.00032 0.00000 -0.06913 -0.06994 3.04294 D44 0.99284 -0.00056 0.00000 -0.05521 -0.05494 0.93791 D45 1.17338 -0.00010 0.00000 -0.07647 -0.07641 1.09697 D46 -1.06020 -0.00009 0.00000 -0.06966 -0.07021 -1.13041 D47 3.10295 -0.00033 0.00000 -0.05574 -0.05520 3.04774 D48 -3.05613 -0.00028 0.00000 -0.08294 -0.08310 -3.13923 D49 0.99348 -0.00027 0.00000 -0.07612 -0.07690 0.91658 D50 -1.12656 -0.00051 0.00000 -0.06220 -0.06189 -1.18845 D51 -0.01691 0.00005 0.00000 -0.00900 -0.00859 -0.02549 D52 -2.09856 -0.00029 0.00000 -0.02555 -0.02558 -2.12414 D53 2.15363 -0.00023 0.00000 -0.02286 -0.02295 2.13068 D54 2.08068 0.00012 0.00000 -0.01922 -0.01893 2.06175 D55 -0.00097 -0.00022 0.00000 -0.03577 -0.03593 -0.03690 D56 -2.03197 -0.00016 0.00000 -0.03308 -0.03330 -2.06527 D57 -2.17336 0.00022 0.00000 -0.01584 -0.01499 -2.18834 D58 2.02817 -0.00011 0.00000 -0.03239 -0.03198 1.99619 D59 -0.00282 -0.00005 0.00000 -0.02970 -0.02935 -0.03217 D60 -0.63205 0.00022 0.00000 0.03288 0.03148 -0.60057 D61 1.55910 0.00013 0.00000 0.03980 0.03815 1.59725 D62 -2.66406 0.00028 0.00000 0.03918 0.03802 -2.62605 D63 -0.55346 -0.00032 0.00000 0.01235 0.01211 -0.54135 D64 2.96575 -0.00005 0.00000 0.01955 0.01885 2.98460 D65 1.19338 -0.00027 0.00000 0.02855 0.02767 1.22105 D66 1.54616 -0.00008 0.00000 0.02431 0.02457 1.57073 D67 -1.21781 0.00019 0.00000 0.03151 0.03131 -1.18650 D68 -2.99019 -0.00002 0.00000 0.04051 0.04013 -2.95006 D69 -2.72485 0.00015 0.00000 0.03090 0.03126 -2.69359 D70 0.79436 0.00042 0.00000 0.03810 0.03800 0.83236 D71 -0.97801 0.00020 0.00000 0.04710 0.04681 -0.93120 D72 1.07084 0.00014 0.00000 -0.07557 -0.07582 0.99503 D73 -2.98134 -0.00005 0.00000 -0.08237 -0.08255 -3.06389 D74 -0.87769 0.00019 0.00000 -0.07749 -0.07770 -0.95539 D75 -1.03847 -0.00015 0.00000 -0.08088 -0.08116 -1.11963 D76 1.19253 -0.00034 0.00000 -0.08768 -0.08790 1.10463 D77 -2.98700 -0.00010 0.00000 -0.08280 -0.08304 -3.07005 D78 -3.08593 -0.00026 0.00000 -0.08157 -0.08176 3.11550 D79 -0.85493 -0.00044 0.00000 -0.08837 -0.08849 -0.94342 D80 1.24873 -0.00020 0.00000 -0.08349 -0.08364 1.16508 D81 -0.43831 -0.00016 0.00000 -0.07048 -0.07112 -0.50943 D82 -0.25152 -0.00031 0.00000 -0.10775 -0.10784 -0.35937 D83 -0.07538 0.00009 0.00000 0.08476 0.08432 0.00894 D84 1.75319 -0.00009 0.00000 0.00334 0.00189 1.75508 D85 -1.88174 -0.00041 0.00000 0.01174 0.01155 -1.87018 D86 -1.83029 0.00002 0.00000 0.06980 0.07001 -1.76028 D87 -0.00171 -0.00015 0.00000 -0.01162 -0.01242 -0.01414 D88 2.64654 -0.00047 0.00000 -0.00322 -0.00276 2.64378 D89 1.79607 0.00052 0.00000 0.08463 0.08377 1.87984 D90 -2.65853 0.00035 0.00000 0.00321 0.00133 -2.65720 D91 -0.01028 0.00003 0.00000 0.01161 0.01100 0.00072 D92 1.94594 0.00038 0.00000 -0.00386 -0.00514 1.94080 D93 -1.22525 0.00036 0.00000 0.01648 0.01582 -1.20942 D94 -1.53845 -0.00009 0.00000 0.01537 0.01585 -1.52260 D95 -0.00688 -0.00001 0.00000 -0.00684 -0.00634 -0.01323 D96 3.10511 -0.00003 0.00000 0.01350 0.01462 3.11973 D97 2.05175 0.00050 0.00000 0.03370 0.03323 2.08498 D98 -2.69987 0.00058 0.00000 0.01148 0.01104 -2.68883 D99 0.41213 0.00057 0.00000 0.03182 0.03200 0.44413 D100 -1.34801 0.00029 0.00000 0.10702 0.10717 -1.24084 D101 2.35000 0.00085 0.00000 0.09470 0.09408 2.44408 D102 -1.91490 -0.00060 0.00000 -0.03746 -0.03656 -1.95146 D103 1.21573 -0.00008 0.00000 -0.00125 -0.00091 1.21482 D104 0.02426 -0.00003 0.00000 -0.01269 -0.01226 0.01200 D105 -3.12829 0.00049 0.00000 0.02352 0.02339 -3.10491 D106 2.69861 -0.00039 0.00000 0.00548 0.00610 2.70471 D107 -0.45394 0.00013 0.00000 0.04170 0.04174 -0.41220 D108 -0.02856 0.00002 0.00000 0.00843 0.00830 -0.02026 D109 3.12171 -0.00039 0.00000 -0.02024 -0.01991 3.10180 D110 1.22526 0.00015 0.00000 -0.02844 -0.02924 1.19602 D111 0.02217 -0.00001 0.00000 -0.00128 -0.00150 0.02066 D112 -3.09620 0.00000 0.00000 -0.01702 -0.01789 -3.11409 D113 0.17311 0.00003 0.00000 0.02211 0.02149 0.19459 D114 1.51832 -0.00006 0.00000 0.00391 0.00231 1.52063 D115 -1.65441 -0.00007 0.00000 0.02529 0.02436 -1.63005 Item Value Threshold Converged? Maximum Force 0.003209 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.230635 0.001800 NO RMS Displacement 0.048426 0.001200 NO Predicted change in Energy=-1.030338D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897409 0.482132 -0.095175 2 6 0 -0.491652 0.382756 -1.433300 3 6 0 0.599681 -0.434401 -1.728986 4 6 0 1.718779 -0.565747 -0.748887 5 6 0 1.271941 -0.480765 0.705662 6 6 0 -0.196660 -0.247649 0.864048 7 1 0 -1.846647 0.979074 0.159222 8 1 0 -1.111828 0.812391 -2.235975 9 1 0 -0.597372 -0.330769 1.888610 10 1 0 0.837237 -0.687496 -2.775369 11 1 0 1.811843 0.369234 1.209278 12 1 0 1.575273 -1.416430 1.250095 13 1 0 2.446686 0.268119 -0.960268 14 1 0 2.272783 -1.526997 -0.919206 15 6 0 -0.752110 -2.225613 0.163946 16 6 0 -0.350386 -2.322466 -1.179546 17 1 0 -0.226529 -2.650124 1.022561 18 1 0 0.547235 -2.822895 -1.556967 19 6 0 -1.588117 -2.263948 -2.004640 20 6 0 -2.237922 -2.108295 0.168847 21 8 0 -2.704993 -2.118221 -1.157947 22 8 0 -3.088545 -2.018092 1.038767 23 8 0 -1.826994 -2.334612 -3.198725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401817 0.000000 3 C 2.398051 1.395056 0.000000 4 C 2.893066 2.500816 1.493394 0.000000 5 C 2.504913 2.903633 2.526181 1.524008 0.000000 6 C 1.394181 2.400466 2.718981 2.524213 1.495399 7 H 1.101237 2.174336 3.398200 3.990413 3.486448 8 H 2.176711 1.101587 2.177336 3.481815 4.000980 9 H 2.164772 3.399321 3.811913 3.517978 2.217250 10 H 3.400068 2.170836 1.102455 2.213270 3.514154 11 H 3.009051 3.505637 3.278500 2.171926 1.125887 12 H 3.395356 3.835343 3.284979 2.177197 1.124227 13 H 3.460802 2.978376 2.120350 1.126882 2.171676 14 H 3.842622 3.399051 2.156103 1.122466 2.176346 15 C 2.723994 3.069629 2.935809 3.113473 2.726671 16 C 3.056283 2.720767 2.183873 2.748267 3.094805 17 H 3.392705 3.911509 3.628093 3.356617 2.655552 18 H 3.891919 3.372058 2.395255 2.668375 3.336204 19 C 3.415273 2.921251 2.865256 3.923820 4.324975 20 C 2.928652 3.438266 3.802063 4.344787 3.905914 21 O 3.340461 3.351057 3.752627 4.706088 4.687249 22 O 3.512553 4.314979 4.875607 5.330608 4.635534 23 O 4.293040 3.504847 3.414629 4.658658 5.318306 6 7 8 9 10 6 C 0.000000 7 H 2.173496 0.000000 8 H 3.401671 2.510919 0.000000 9 H 1.103271 2.503429 4.310880 0.000000 10 H 3.808905 4.311903 2.517828 4.892653 0.000000 11 H 2.129275 3.854747 4.540266 2.599195 4.236029 12 H 2.157504 4.317172 4.933644 2.511324 4.156970 13 H 3.252909 4.493486 3.819252 4.212014 2.607320 14 H 3.303766 4.940962 4.319978 4.189581 2.492167 15 C 2.170486 3.386451 3.888250 2.566875 3.678505 16 C 2.916295 3.864100 3.394579 3.666258 2.574922 17 H 2.407884 4.067089 4.836406 2.503393 4.405425 18 H 3.612005 4.809463 4.053251 4.403728 2.475587 19 C 3.772398 3.907215 3.121575 4.458268 2.993588 20 C 2.848168 3.112079 3.947362 2.967927 4.488171 21 O 3.725485 3.473460 3.505539 4.113218 4.148544 22 O 3.395290 3.361385 4.758464 3.126537 5.632928 23 O 4.849694 4.717702 3.367785 5.604314 3.160751 11 12 13 14 15 11 H 0.000000 12 H 1.801729 0.000000 13 H 2.262781 2.912520 0.000000 14 H 2.887664 2.281362 1.803988 0.000000 15 C 3.794708 2.692807 4.208902 3.288049 0.000000 16 C 4.198448 3.229894 3.818746 2.753464 1.405609 17 H 3.647787 2.195509 4.426492 3.358337 1.092549 18 H 4.409199 3.303725 3.676728 2.250246 2.237540 19 C 5.368673 4.617209 4.876650 4.077722 2.324466 20 C 4.860169 4.023459 5.372876 4.676347 1.490444 21 O 5.673887 4.961033 5.680976 5.018446 2.360653 22 O 5.453641 4.707212 6.313611 5.728758 2.503458 23 O 6.323165 5.675427 5.481718 4.759897 3.531970 16 17 18 19 20 16 C 0.000000 17 H 2.229792 0.000000 18 H 1.094805 2.698615 0.000000 19 C 1.488685 3.341706 2.252235 0.000000 20 C 2.329555 2.251245 3.353533 2.273878 0.000000 21 O 2.363548 3.343698 3.351532 1.409091 1.406640 22 O 3.537100 2.931017 4.539211 3.402066 1.220023 23 O 2.501520 4.525515 2.927585 1.219793 3.400092 21 22 23 21 O 0.000000 22 O 2.232194 0.000000 23 O 2.232148 4.432610 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 -0.866248 0.688914 1.448607 2 6 0 -0.880909 -0.712799 1.439815 3 6 0 -1.337898 -1.356922 0.289837 4 6 0 -2.422599 -0.738064 -0.529103 5 6 0 -2.390419 0.785584 -0.536877 6 6 0 -1.298121 1.361717 0.306433 7 1 0 -0.362718 1.231399 2.264015 8 1 0 -0.401685 -1.279198 2.254082 9 1 0 -1.132330 2.448734 0.216345 10 1 0 -1.195517 -2.443266 0.167401 11 1 0 -3.370636 1.178131 -0.146103 12 1 0 -2.298622 1.156849 -1.594054 13 1 0 -3.404557 -1.083881 -0.097789 14 1 0 -2.380859 -1.123001 -1.582673 15 6 0 0.292533 0.705594 -1.016569 16 6 0 0.281152 -0.699963 -1.020272 17 1 0 -0.120991 1.352222 -1.794086 18 1 0 -0.151413 -1.346219 -1.790880 19 6 0 1.469647 -1.142510 -0.240645 20 6 0 1.488483 1.131284 -0.235599 21 8 0 2.164484 -0.010814 0.230525 22 8 0 1.981001 2.207356 0.060971 23 8 0 1.955214 -2.225140 0.042252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2565029 0.8472302 0.6456967 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 467.7336604256 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.014563 0.005783 0.005527 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) = -0.513452761279E-01 A.U. after 15 cycles NFock= 14 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 0.002421680 -0.003977711 0.000381203 2 6 0.004332082 -0.003402706 0.001270711 3 6 -0.002150509 0.004711439 0.002400674 4 6 -0.002602729 0.000241896 -0.000651706 5 6 -0.003499662 -0.000512490 -0.000732143 6 6 0.001946308 0.004248192 -0.001786661 7 1 0.000717105 0.000097277 -0.000033254 8 1 0.000443618 -0.000863749 0.000721320 9 1 0.000640948 -0.000328663 -0.000703295 10 1 -0.000330942 0.000390383 0.000425186 11 1 -0.000672520 -0.000016450 -0.000233229 12 1 -0.000506882 0.001157808 -0.000122492 13 1 -0.000270045 -0.000561038 0.000078085 14 1 -0.000199035 0.000267823 -0.000408033 15 6 -0.000174449 -0.002441981 -0.001557681 16 6 -0.000317346 -0.002011970 0.000859894 17 1 0.000025227 0.000808907 0.000765358 18 1 -0.001145935 0.000890557 0.000605183 19 6 0.000416376 -0.000029687 -0.001199358 20 6 0.001125950 0.001324635 0.001408354 21 8 0.000661776 -0.000434259 -0.000737012 22 8 -0.000757945 0.000054702 0.001291825 23 8 -0.000103070 0.000387085 -0.002042929 ------------------------------------------------------------------- Cartesian Forces: Max 0.004711439 RMS 0.001566562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006249083 RMS 0.000844600 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 14 15 16 17 19 20 22 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 --- -0.05325 -0.00057 0.00362 0.00988 0.01562 Eigenvalues --- 0.01824 0.02155 0.02568 0.02816 0.02993 Eigenvalues --- 0.03103 0.03140 0.03249 0.03574 0.03753 Eigenvalues --- 0.04122 0.04471 0.04611 0.05154 0.05363 Eigenvalues --- 0.05604 0.05963 0.06228 0.06524 0.07217 Eigenvalues --- 0.07300 0.07436 0.08359 0.08691 0.08735 Eigenvalues --- 0.10088 0.10323 0.10726 0.11010 0.12613 Eigenvalues --- 0.13541 0.14758 0.15686 0.17849 0.22525 Eigenvalues --- 0.24004 0.24963 0.27095 0.30233 0.30688 Eigenvalues --- 0.31307 0.31435 0.31450 0.32137 0.32149 Eigenvalues --- 0.32684 0.32697 0.32911 0.33179 0.34005 Eigenvalues --- 0.34102 0.34495 0.40402 0.41757 0.44853 Eigenvalues --- 0.58562 0.87294 0.992301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 R4 D107 D90 1 0.45976 0.44120 0.24235 0.19116 -0.16882 D106 D97 D88 D98 D84 1 0.15990 -0.15348 0.13857 -0.13272 -0.13086 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03004 0.06416 0.00307 -0.05325 2 R2 0.04962 -0.11018 -0.00007 -0.00057 3 R3 -0.00525 -0.00179 -0.00051 0.00362 4 R4 0.18876 0.24235 -0.00049 0.00988 5 R5 0.04533 -0.11877 0.00062 0.01562 6 R6 -0.00259 -0.00413 0.00005 0.01824 7 R7 0.01665 -0.03692 -0.00033 0.02155 8 R8 0.00601 -0.00762 -0.00029 0.02568 9 R9 -0.22639 0.45976 0.00014 0.02816 10 R10 0.00285 -0.00692 -0.00032 0.02993 11 R11 -0.00224 -0.00452 0.00005 0.03103 12 R12 -0.00186 0.00019 -0.00011 0.03140 13 R13 0.01832 -0.03764 0.00000 0.03249 14 R14 -0.00242 -0.00261 0.00029 0.03574 15 R15 -0.00168 -0.00233 0.00000 0.03753 16 R16 0.00584 -0.00842 0.00041 0.04122 17 R17 -0.25020 0.44120 -0.00029 0.04471 18 R18 0.43575 0.02858 -0.00005 0.04611 19 R19 0.15973 0.07110 -0.00051 0.05154 20 R20 0.06181 -0.07382 0.00028 0.05363 21 R21 0.01220 -0.00246 0.00016 0.05604 22 R22 0.00342 0.00478 0.00046 0.05963 23 R23 0.00730 -0.00784 0.00027 0.06228 24 R24 0.00295 0.02041 0.00025 0.06524 25 R25 0.00022 0.02623 0.00014 0.07217 26 R26 0.00121 0.01137 0.00017 0.07300 27 R27 -0.00033 0.02652 0.00000 0.07436 28 R28 0.00009 0.01178 -0.00007 0.08359 29 A1 -0.01415 0.02058 0.00060 0.08691 30 A2 0.02954 -0.01914 0.00039 0.08735 31 A3 0.00428 -0.01427 -0.00019 0.10088 32 A4 -0.01216 -0.00923 0.00006 0.10323 33 A5 -0.08166 0.04691 0.00014 0.10726 34 A6 0.08570 -0.07002 0.00015 0.11010 35 A7 -0.01607 0.01653 0.00032 0.12613 36 A8 0.02366 -0.02135 0.00060 0.13541 37 A9 -0.00481 0.00089 -0.00008 0.14758 38 A10 -0.03930 0.01029 -0.00015 0.15686 39 A11 -0.01395 0.01884 0.00206 0.17849 40 A12 0.05484 -0.03055 0.00007 0.22525 41 A13 -0.00069 0.02031 -0.00065 0.24004 42 A14 0.05412 -0.03410 0.00032 0.24963 43 A15 0.03369 -0.06696 -0.00076 0.27095 44 A16 -0.01847 0.01525 -0.00094 0.30233 45 A17 0.00700 -0.00876 -0.00146 0.30688 46 A18 -0.00099 0.00824 0.00001 0.31307 47 A19 0.00250 -0.00929 -0.00057 0.31435 48 A20 0.01119 -0.00707 -0.00057 0.31450 49 A21 -0.00028 0.00052 -0.00113 0.32137 50 A22 -0.00983 0.01500 -0.00028 0.32149 51 A23 0.00058 -0.00191 -0.00020 0.32684 52 A24 0.00480 0.00920 0.00018 0.32697 53 A25 0.00380 -0.01582 0.00190 0.32911 54 A26 -0.00275 0.00867 0.00004 0.33179 55 A27 0.00429 -0.01787 0.00009 0.34005 56 A28 -0.03864 0.00672 -0.00005 0.34102 57 A29 -0.01363 0.03295 0.00053 0.34495 58 A30 0.07170 -0.01910 0.00192 0.40402 59 A31 0.00010 0.01258 0.00065 0.41757 60 A32 0.04957 -0.03032 0.00875 0.44853 61 A33 0.01278 -0.08752 -0.00571 0.58562 62 A34 -0.07546 0.07211 0.00054 0.87294 63 A35 -0.06088 0.03076 0.00184 0.99230 64 A36 -0.01379 -0.03214 0.000001000.00000 65 A37 0.08135 -0.07982 0.000001000.00000 66 A38 0.08386 -0.03144 0.000001000.00000 67 A39 -0.04172 0.03130 0.000001000.00000 68 A40 -0.00709 0.02594 0.000001000.00000 69 A41 -0.02820 0.01666 0.000001000.00000 70 A42 0.02053 -0.00743 0.000001000.00000 71 A43 0.06297 -0.09485 0.000001000.00000 72 A44 0.06867 -0.03690 0.000001000.00000 73 A45 -0.04478 0.03990 0.000001000.00000 74 A46 -0.01132 0.01275 0.000001000.00000 75 A47 -0.01835 0.01787 0.000001000.00000 76 A48 -0.03166 0.07244 0.000001000.00000 77 A49 0.00615 -0.01718 0.000001000.00000 78 A50 0.00218 0.01431 0.000001000.00000 79 A51 -0.00841 0.00229 0.000001000.00000 80 A52 -0.07137 0.02255 0.000001000.00000 81 A53 0.02995 0.00375 0.000001000.00000 82 A54 0.04595 -0.03614 0.000001000.00000 83 A55 0.00340 -0.01822 0.000001000.00000 84 A56 0.00536 0.02137 0.000001000.00000 85 A57 -0.00878 -0.00303 0.000001000.00000 86 A58 0.00904 -0.00316 0.000001000.00000 87 A59 -0.02753 0.02712 0.000001000.00000 88 D1 -0.01036 -0.02465 0.000001000.00000 89 D2 0.00837 -0.05172 0.000001000.00000 90 D3 -0.02853 0.02344 0.000001000.00000 91 D4 -0.00980 -0.00363 0.000001000.00000 92 D5 0.08050 -0.07103 0.000001000.00000 93 D6 0.09923 -0.09810 0.000001000.00000 94 D7 0.12783 -0.07316 0.000001000.00000 95 D8 -0.02135 0.07915 0.000001000.00000 96 D9 0.03438 -0.02729 0.000001000.00000 97 D10 0.15067 -0.12260 0.000001000.00000 98 D11 0.00150 0.02971 0.000001000.00000 99 D12 0.05723 -0.07674 0.000001000.00000 100 D13 0.09357 -0.07106 0.000001000.00000 101 D14 -0.05561 0.08124 0.000001000.00000 102 D15 0.02640 -0.05327 0.000001000.00000 103 D16 0.00785 -0.00715 0.000001000.00000 104 D17 -0.03130 0.00593 0.000001000.00000 105 D18 0.01955 -0.01485 0.000001000.00000 106 D19 0.02363 0.00803 0.000001000.00000 107 D20 0.00784 0.01962 0.000001000.00000 108 D21 0.03712 -0.04112 0.000001000.00000 109 D22 0.04120 -0.01824 0.000001000.00000 110 D23 0.02541 -0.00665 0.000001000.00000 111 D24 0.06470 -0.04747 0.000001000.00000 112 D25 0.06878 -0.02459 0.000001000.00000 113 D26 0.05300 -0.01300 0.000001000.00000 114 D27 -0.13176 0.09426 0.000001000.00000 115 D28 0.02713 -0.05565 0.000001000.00000 116 D29 -0.04356 0.03805 0.000001000.00000 117 D30 -0.15335 0.12365 0.000001000.00000 118 D31 0.00554 -0.02627 0.000001000.00000 119 D32 -0.06515 0.06743 0.000001000.00000 120 D33 0.14882 -0.06420 0.000001000.00000 121 D34 0.15227 -0.05592 0.000001000.00000 122 D35 0.14921 -0.05594 0.000001000.00000 123 D36 -0.00621 0.07958 0.000001000.00000 124 D37 -0.00275 0.08786 0.000001000.00000 125 D38 -0.00581 0.08784 0.000001000.00000 126 D39 0.05973 -0.00997 0.000001000.00000 127 D40 0.06318 -0.00169 0.000001000.00000 128 D41 0.06013 -0.00171 0.000001000.00000 129 D42 0.01480 0.01353 0.000001000.00000 130 D43 0.03560 0.00722 0.000001000.00000 131 D44 0.03815 0.00953 0.000001000.00000 132 D45 -0.00622 0.01268 0.000001000.00000 133 D46 0.01458 0.00637 0.000001000.00000 134 D47 0.01713 0.00868 0.000001000.00000 135 D48 0.00927 0.01567 0.000001000.00000 136 D49 0.03007 0.00936 0.000001000.00000 137 D50 0.03262 0.01167 0.000001000.00000 138 D51 -0.03228 -0.02681 0.000001000.00000 139 D52 -0.03108 -0.01517 0.000001000.00000 140 D53 -0.03927 0.00222 0.000001000.00000 141 D54 -0.03359 -0.03457 0.000001000.00000 142 D55 -0.03239 -0.02293 0.000001000.00000 143 D56 -0.04058 -0.00554 0.000001000.00000 144 D57 -0.02617 -0.04327 0.000001000.00000 145 D58 -0.02496 -0.03163 0.000001000.00000 146 D59 -0.03316 -0.01424 0.000001000.00000 147 D60 -0.01844 -0.05242 0.000001000.00000 148 D61 -0.03479 -0.03210 0.000001000.00000 149 D62 -0.02606 -0.04658 0.000001000.00000 150 D63 -0.09934 0.09829 0.000001000.00000 151 D64 0.04758 -0.05357 0.000001000.00000 152 D65 0.00743 0.05879 0.000001000.00000 153 D66 -0.10220 0.09436 0.000001000.00000 154 D67 0.04472 -0.05751 0.000001000.00000 155 D68 0.00457 0.05485 0.000001000.00000 156 D69 -0.09643 0.06883 0.000001000.00000 157 D70 0.05049 -0.08303 0.000001000.00000 158 D71 0.01034 0.02933 0.000001000.00000 159 D72 -0.01111 0.00872 0.000001000.00000 160 D73 -0.02801 0.00539 0.000001000.00000 161 D74 -0.03325 0.00358 0.000001000.00000 162 D75 0.00688 0.01090 0.000001000.00000 163 D76 -0.01003 0.00757 0.000001000.00000 164 D77 -0.01526 0.00576 0.000001000.00000 165 D78 -0.00493 0.01771 0.000001000.00000 166 D79 -0.02183 0.01438 0.000001000.00000 167 D80 -0.02707 0.01257 0.000001000.00000 168 D81 0.06520 -0.03208 0.000001000.00000 169 D82 0.11061 -0.04771 0.000001000.00000 170 D83 -0.00232 -0.01732 0.000001000.00000 171 D84 0.07732 -0.13086 0.000001000.00000 172 D85 -0.08368 0.02201 0.000001000.00000 173 D86 -0.07923 0.09924 0.000001000.00000 174 D87 0.00040 -0.01430 0.000001000.00000 175 D88 -0.16059 0.13857 0.000001000.00000 176 D89 0.08351 -0.05528 0.000001000.00000 177 D90 0.16315 -0.16882 0.000001000.00000 178 D91 0.00215 -0.01595 0.000001000.00000 179 D92 0.01960 -0.02305 0.000001000.00000 180 D93 0.01730 -0.00560 0.000001000.00000 181 D94 -0.00326 -0.00426 0.000001000.00000 182 D95 0.00297 0.01650 0.000001000.00000 183 D96 0.00067 0.03395 0.000001000.00000 184 D97 0.15394 -0.15348 0.000001000.00000 185 D98 0.16017 -0.13272 0.000001000.00000 186 D99 0.15787 -0.11527 0.000001000.00000 187 D100 -0.11122 0.05784 0.000001000.00000 188 D101 0.06941 -0.11388 0.000001000.00000 189 D102 -0.05327 0.02948 0.000001000.00000 190 D103 -0.04884 0.06074 0.000001000.00000 191 D104 -0.00661 0.01056 0.000001000.00000 192 D105 -0.00217 0.04183 0.000001000.00000 193 D106 -0.16500 0.15990 0.000001000.00000 194 D107 -0.16057 0.19116 0.000001000.00000 195 D108 0.00826 -0.00004 0.000001000.00000 196 D109 0.00487 -0.02452 0.000001000.00000 197 D110 -0.07249 0.01641 0.000001000.00000 198 D111 -0.00692 -0.00997 0.000001000.00000 199 D112 -0.00516 -0.02395 0.000001000.00000 200 D113 -0.02753 0.00046 0.000001000.00000 201 D114 -0.08464 0.00055 0.000001000.00000 202 D115 -0.08701 0.01887 0.000001000.00000 RFO step: Lambda0=1.769679233D-04 Lambda=-6.04903108D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.930 Iteration 1 RMS(Cart)= 0.04623285 RMS(Int)= 0.00235118 Iteration 2 RMS(Cart)= 0.00218732 RMS(Int)= 0.00057246 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00057245 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64905 -0.00199 0.00000 -0.00461 -0.00405 2.64500 R2 2.63462 -0.00442 0.00000 -0.00257 -0.00292 2.63170 R3 2.08104 -0.00041 0.00000 -0.00105 -0.00105 2.07999 R4 5.53435 -0.00054 0.00000 -0.12925 -0.12942 5.40493 R5 2.63627 -0.00625 0.00000 0.00055 0.00049 2.63677 R6 2.08170 -0.00111 0.00000 0.00084 0.00084 2.08253 R7 2.82211 -0.00329 0.00000 -0.00078 -0.00160 2.82050 R8 2.08334 -0.00056 0.00000 0.00095 0.00095 2.08428 R9 4.12692 0.00049 0.00000 -0.00473 -0.00532 4.12161 R10 2.87996 -0.00142 0.00000 -0.00582 -0.00557 2.87439 R11 2.12950 -0.00060 0.00000 -0.00179 -0.00179 2.12771 R12 2.12115 -0.00008 0.00000 0.00108 0.00145 2.12260 R13 2.82589 -0.00504 0.00000 -0.00014 -0.00024 2.82565 R14 2.12762 -0.00044 0.00000 0.00404 0.00404 2.13166 R15 2.12448 -0.00116 0.00000 -0.00170 -0.00170 2.12278 R16 2.08488 -0.00086 0.00000 -0.00090 -0.00090 2.08398 R17 4.10162 0.00112 0.00000 0.00001 -0.00077 4.10085 R18 6.35210 -0.00006 0.00000 -0.22602 -0.22528 6.12682 R19 4.25235 -0.00010 0.00000 -0.04909 -0.04785 4.20450 R20 2.65622 0.00001 0.00000 0.00087 -0.00003 2.65619 R21 2.06462 0.00030 0.00000 0.00021 0.00021 2.06483 R22 2.81653 -0.00081 0.00000 0.00473 0.00479 2.82132 R23 2.06888 -0.00166 0.00000 0.00086 0.00079 2.06967 R24 2.81321 0.00048 0.00000 0.00824 0.00842 2.82163 R25 2.66280 0.00020 0.00000 0.00318 0.00339 2.66619 R26 2.30507 0.00200 0.00000 0.00128 0.00128 2.30636 R27 2.65816 0.00169 0.00000 0.00537 0.00531 2.66348 R28 2.30551 0.00137 0.00000 0.00062 0.00013 2.30564 A1 2.06481 0.00014 0.00000 -0.00134 -0.00158 2.06323 A2 2.09671 0.00009 0.00000 0.00411 0.00470 2.10141 A3 1.72727 0.00008 0.00000 0.02352 0.02373 1.75100 A4 2.10658 -0.00015 0.00000 -0.00538 -0.00587 2.10071 A5 1.27138 0.00054 0.00000 0.00615 0.00549 1.27687 A6 1.55457 -0.00023 0.00000 -0.04278 -0.04252 1.51204 A7 2.06040 0.00089 0.00000 0.00438 0.00348 2.06388 A8 2.10011 -0.00030 0.00000 -0.00190 -0.00147 2.09864 A9 2.11114 -0.00055 0.00000 -0.00610 -0.00590 2.10523 A10 2.09282 -0.00049 0.00000 0.01330 0.01289 2.10571 A11 2.09927 0.00028 0.00000 -0.00928 -0.00902 2.09025 A12 1.68380 0.00028 0.00000 -0.01622 -0.01606 1.66774 A13 2.02778 0.00018 0.00000 -0.00051 -0.00021 2.02758 A14 1.65575 0.00027 0.00000 -0.00346 -0.00435 1.65140 A15 1.70526 -0.00048 0.00000 0.01118 0.01143 1.71669 A16 1.98423 -0.00021 0.00000 0.00118 -0.00048 1.98375 A17 1.87115 -0.00001 0.00000 0.01269 0.01366 1.88481 A18 1.92367 0.00010 0.00000 0.00054 -0.00044 1.92323 A19 1.90409 -0.00017 0.00000 -0.00216 -0.00216 1.90193 A20 1.91483 0.00037 0.00000 -0.00382 -0.00215 1.91268 A21 1.86128 -0.00009 0.00000 -0.00879 -0.00877 1.85251 A22 1.97983 0.00026 0.00000 0.00327 0.00053 1.98036 A23 1.90543 -0.00013 0.00000 -0.00383 -0.00325 1.90218 A24 1.91419 0.00045 0.00000 0.00158 0.00258 1.91677 A25 1.88165 -0.00039 0.00000 -0.00706 -0.00591 1.87574 A26 1.92136 -0.00030 0.00000 0.00780 0.00829 1.92965 A27 1.85702 0.00009 0.00000 -0.00241 -0.00280 1.85422 A28 2.09710 -0.00037 0.00000 -0.01199 -0.01198 2.08512 A29 2.08957 0.00053 0.00000 0.00852 0.00820 2.09777 A30 1.69760 0.00000 0.00000 -0.01610 -0.01590 1.68171 A31 2.03008 -0.00017 0.00000 0.00397 0.00453 2.03462 A32 1.64597 0.00022 0.00000 0.02605 0.02511 1.67108 A33 1.70918 -0.00023 0.00000 -0.01086 -0.01072 1.69846 A34 1.54734 0.00041 0.00000 0.03679 0.03637 1.58371 A35 1.72917 0.00016 0.00000 0.04715 0.04513 1.77430 A36 1.87335 -0.00051 0.00000 0.01720 0.01669 1.89004 A37 1.54828 0.00012 0.00000 -0.00424 -0.00431 1.54397 A38 1.75415 -0.00015 0.00000 -0.04830 -0.04808 1.70607 A39 2.19801 0.00043 0.00000 0.00710 0.00682 2.20483 A40 1.86866 0.00003 0.00000 0.00263 0.00273 1.87139 A41 2.10315 -0.00021 0.00000 0.00653 0.00628 2.10943 A42 1.88098 -0.00079 0.00000 -0.01698 -0.01733 1.86365 A43 1.52254 0.00039 0.00000 0.00789 0.00784 1.53038 A44 1.76020 -0.00039 0.00000 0.00808 0.00823 1.76843 A45 2.20847 -0.00005 0.00000 0.00481 0.00427 2.21274 A46 1.86442 0.00107 0.00000 -0.00373 -0.00367 1.86074 A47 2.10433 -0.00073 0.00000 -0.00047 0.00016 2.10449 A48 1.84188 -0.00037 0.00000 -0.04642 -0.04840 1.79348 A49 1.90714 -0.00139 0.00000 0.00356 0.00353 1.91067 A50 2.35055 0.00041 0.00000 0.00095 0.00095 2.35150 A51 2.02526 0.00098 0.00000 -0.00465 -0.00465 2.02062 A52 1.17345 -0.00042 0.00000 0.02717 0.02690 1.20035 A53 1.64405 -0.00004 0.00000 -0.02304 -0.02320 1.62085 A54 1.89443 0.00017 0.00000 -0.01100 -0.01106 1.88337 A55 1.90430 -0.00058 0.00000 0.00061 0.00071 1.90501 A56 2.35071 0.00030 0.00000 0.00639 0.00657 2.35728 A57 2.02815 0.00028 0.00000 -0.00694 -0.00725 2.02089 A58 1.88001 0.00087 0.00000 -0.00334 -0.00367 1.87635 A59 1.18290 -0.00044 0.00000 0.00244 0.00198 1.18487 D1 -0.00874 0.00006 0.00000 0.02179 0.02176 0.01302 D2 2.97181 0.00027 0.00000 -0.00380 -0.00381 2.96800 D3 -2.96596 -0.00039 0.00000 0.03813 0.03839 -2.92757 D4 0.01459 -0.00018 0.00000 0.01254 0.01282 0.02741 D5 -1.32252 -0.00060 0.00000 0.00271 0.00345 -1.31907 D6 1.65803 -0.00039 0.00000 -0.02288 -0.02212 1.63590 D7 0.58519 -0.00018 0.00000 0.00841 0.00760 0.59279 D8 -2.95381 -0.00023 0.00000 0.01074 0.01076 -2.94305 D9 -1.14795 -0.00036 0.00000 -0.00977 -0.00966 -1.15760 D10 -2.74186 0.00030 0.00000 -0.00698 -0.00786 -2.74972 D11 0.00232 0.00025 0.00000 -0.00465 -0.00470 -0.00237 D12 1.80819 0.00012 0.00000 -0.02516 -0.02512 1.78307 D13 2.17498 0.00016 0.00000 0.03970 0.03874 2.21372 D14 -1.36402 0.00011 0.00000 0.04204 0.04190 -1.32212 D15 1.93165 0.00012 0.00000 0.01822 0.01911 1.95076 D16 -1.02111 -0.00037 0.00000 0.03449 0.03561 -0.98550 D17 0.18922 0.00016 0.00000 0.01570 0.01621 0.20543 D18 1.30760 -0.00049 0.00000 -0.03864 -0.03856 1.26904 D19 -0.59439 0.00009 0.00000 -0.04713 -0.04673 -0.64112 D20 -2.67914 -0.00024 0.00000 -0.02673 -0.02657 -2.70571 D21 -0.73408 -0.00062 0.00000 -0.03111 -0.03102 -0.76510 D22 -2.63607 -0.00004 0.00000 -0.03960 -0.03918 -2.67526 D23 1.56236 -0.00038 0.00000 -0.01920 -0.01903 1.54334 D24 -2.87457 -0.00043 0.00000 -0.04015 -0.03990 -2.91447 D25 1.50663 0.00015 0.00000 -0.04864 -0.04807 1.45856 D26 -0.57812 -0.00019 0.00000 -0.02824 -0.02791 -0.60603 D27 -0.58486 0.00025 0.00000 0.02013 0.02124 -0.56363 D28 2.94563 0.00030 0.00000 0.00989 0.01034 2.95598 D29 1.15047 0.00063 0.00000 0.00911 0.00894 1.15941 D30 2.71884 0.00001 0.00000 0.04548 0.04648 2.76532 D31 -0.03385 0.00007 0.00000 0.03524 0.03558 0.00173 D32 -1.82901 0.00039 0.00000 0.03445 0.03417 -1.79484 D33 0.57842 -0.00037 0.00000 -0.09704 -0.09761 0.48081 D34 -1.52743 -0.00003 0.00000 -0.10386 -0.10414 -1.63157 D35 2.73647 0.00004 0.00000 -0.10079 -0.10113 2.63535 D36 -2.93669 -0.00040 0.00000 -0.08927 -0.08913 -3.02582 D37 1.24065 -0.00006 0.00000 -0.09609 -0.09566 1.14498 D38 -0.77864 0.00001 0.00000 -0.09303 -0.09265 -0.87128 D39 -1.17290 -0.00077 0.00000 -0.07854 -0.07852 -1.25142 D40 3.00443 -0.00043 0.00000 -0.08536 -0.08505 2.91939 D41 0.98515 -0.00036 0.00000 -0.08229 -0.08204 0.90312 D42 -1.01287 0.00022 0.00000 -0.04128 -0.04112 -1.05400 D43 3.04294 0.00029 0.00000 -0.04616 -0.04528 2.99766 D44 0.93791 0.00098 0.00000 -0.04767 -0.04756 0.89035 D45 1.09697 -0.00018 0.00000 -0.03106 -0.03134 1.06563 D46 -1.13041 -0.00012 0.00000 -0.03593 -0.03549 -1.16590 D47 3.04774 0.00058 0.00000 -0.03744 -0.03777 3.00998 D48 -3.13923 -0.00002 0.00000 -0.03040 -0.03053 3.11343 D49 0.91658 0.00004 0.00000 -0.03528 -0.03468 0.88190 D50 -1.18845 0.00073 0.00000 -0.03679 -0.03696 -1.22541 D51 -0.02549 0.00004 0.00000 0.12044 0.12047 0.09498 D52 -2.12414 0.00046 0.00000 0.12997 0.12990 -1.99424 D53 2.13068 0.00017 0.00000 0.13416 0.13367 2.26435 D54 2.06175 -0.00023 0.00000 0.13580 0.13600 2.19775 D55 -0.03690 0.00019 0.00000 0.14533 0.14543 0.10853 D56 -2.06527 -0.00009 0.00000 0.14951 0.14920 -1.91607 D57 -2.18834 -0.00022 0.00000 0.12182 0.12304 -2.06530 D58 1.99619 0.00020 0.00000 0.13136 0.13248 2.12867 D59 -0.03217 -0.00009 0.00000 0.13554 0.13625 0.10407 D60 -0.60057 -0.00020 0.00000 0.08193 0.08360 -0.51697 D61 1.59725 -0.00013 0.00000 0.08109 0.08115 1.67840 D62 -2.62605 -0.00018 0.00000 0.07154 0.07257 -2.55348 D63 -0.54135 0.00037 0.00000 -0.08527 -0.08475 -0.62610 D64 2.98460 0.00026 0.00000 -0.08869 -0.08879 2.89581 D65 1.22105 0.00044 0.00000 -0.09061 -0.09066 1.13039 D66 1.57073 0.00010 0.00000 -0.09295 -0.09262 1.47811 D67 -1.18650 -0.00001 0.00000 -0.09637 -0.09665 -1.28316 D68 -2.95006 0.00016 0.00000 -0.09830 -0.09852 -3.04858 D69 -2.69359 -0.00018 0.00000 -0.09562 -0.09488 -2.78847 D70 0.83236 -0.00029 0.00000 -0.09904 -0.09892 0.73344 D71 -0.93120 -0.00012 0.00000 -0.10097 -0.10079 -1.03198 D72 0.99503 -0.00060 0.00000 -0.03032 -0.03009 0.96493 D73 -3.06389 -0.00020 0.00000 -0.02070 -0.02082 -3.08472 D74 -0.95539 -0.00041 0.00000 -0.01897 -0.01843 -0.97382 D75 -1.11963 -0.00026 0.00000 -0.02048 -0.01990 -1.13953 D76 1.10463 0.00013 0.00000 -0.01086 -0.01063 1.09400 D77 -3.07005 -0.00007 0.00000 -0.00913 -0.00823 -3.07828 D78 3.11550 -0.00010 0.00000 -0.02793 -0.02766 3.08783 D79 -0.94342 0.00030 0.00000 -0.01831 -0.01840 -0.96182 D80 1.16508 0.00010 0.00000 -0.01658 -0.01600 1.14908 D81 -0.50943 -0.00017 0.00000 -0.03164 -0.03187 -0.54131 D82 -0.35937 0.00007 0.00000 -0.10723 -0.10732 -0.46668 D83 0.00894 0.00007 0.00000 0.04321 0.04309 0.05203 D84 1.75508 -0.00008 0.00000 0.04213 0.04133 1.79641 D85 -1.87018 0.00037 0.00000 0.04281 0.04255 -1.82763 D86 -1.76028 0.00013 0.00000 0.03170 0.03199 -1.72829 D87 -0.01414 -0.00002 0.00000 0.03063 0.03023 0.01609 D88 2.64378 0.00043 0.00000 0.03131 0.03145 2.67524 D89 1.87984 -0.00031 0.00000 -0.00297 -0.00313 1.87672 D90 -2.65720 -0.00045 0.00000 -0.00404 -0.00489 -2.66209 D91 0.00072 0.00000 0.00000 -0.00336 -0.00367 -0.00295 D92 1.94080 -0.00046 0.00000 -0.00438 -0.00436 1.93644 D93 -1.20942 -0.00025 0.00000 0.00422 0.00449 -1.20493 D94 -1.52260 0.00010 0.00000 0.01208 0.01246 -1.51014 D95 -0.01323 0.00015 0.00000 -0.00447 -0.00423 -0.01746 D96 3.11973 0.00036 0.00000 0.00413 0.00462 3.12436 D97 2.08498 -0.00052 0.00000 -0.02060 -0.02060 2.06438 D98 -2.68883 -0.00047 0.00000 -0.03716 -0.03730 -2.72613 D99 0.44413 -0.00026 0.00000 -0.02855 -0.02844 0.41569 D100 -1.24084 0.00002 0.00000 0.06243 0.06180 -1.17904 D101 2.44408 -0.00096 0.00000 0.06216 0.06112 2.50520 D102 -1.95146 0.00053 0.00000 0.02676 0.02738 -1.92408 D103 1.21482 0.00011 0.00000 0.03495 0.03517 1.24999 D104 0.01200 -0.00014 0.00000 0.01019 0.01049 0.02249 D105 -3.10491 -0.00056 0.00000 0.01837 0.01828 -3.08663 D106 2.70471 0.00046 0.00000 0.01267 0.01309 2.71779 D107 -0.41220 0.00004 0.00000 0.02085 0.02088 -0.39132 D108 -0.02026 0.00023 0.00000 -0.01294 -0.01306 -0.03332 D109 3.10180 0.00056 0.00000 -0.01935 -0.01915 3.08265 D110 1.19602 -0.00064 0.00000 0.03160 0.03107 1.22709 D111 0.02066 -0.00022 0.00000 0.01077 0.01068 0.03135 D112 -3.11409 -0.00039 0.00000 0.00388 0.00367 -3.11042 D113 0.19459 0.00005 0.00000 0.01511 0.01531 0.20991 D114 1.52063 -0.00035 0.00000 0.04376 0.04361 1.56424 D115 -1.63005 -0.00013 0.00000 0.05286 0.05293 -1.57712 Item Value Threshold Converged? Maximum Force 0.006249 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.219007 0.001800 NO RMS Displacement 0.046439 0.001200 NO Predicted change in Energy=-3.226121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917473 0.445238 -0.097367 2 6 0 -0.488053 0.365862 -1.427174 3 6 0 0.617298 -0.434604 -1.717627 4 6 0 1.719321 -0.599408 -0.724612 5 6 0 1.269945 -0.433803 0.719086 6 6 0 -0.208573 -0.266674 0.867038 7 1 0 -1.891758 0.895054 0.147451 8 1 0 -1.111773 0.777021 -2.237354 9 1 0 -0.618808 -0.382278 1.884142 10 1 0 0.871226 -0.657360 -2.767584 11 1 0 1.759738 0.485127 1.152799 12 1 0 1.632188 -1.302140 1.332790 13 1 0 2.510316 0.168877 -0.952206 14 1 0 2.210754 -1.601176 -0.853489 15 6 0 -0.724994 -2.243037 0.134558 16 6 0 -0.352750 -2.323223 -1.218476 17 1 0 -0.180763 -2.667090 0.981850 18 1 0 0.526638 -2.831930 -1.627631 19 6 0 -1.612329 -2.225178 -2.014292 20 6 0 -2.209690 -2.091651 0.176343 21 8 0 -2.708404 -2.059318 -1.141531 22 8 0 -3.043346 -1.994468 1.061892 23 8 0 -1.884417 -2.284658 -3.202560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399675 0.000000 3 C 2.398934 1.395316 0.000000 4 C 2.904721 2.509549 1.492546 0.000000 5 C 2.494816 2.887292 2.522602 1.521062 0.000000 6 C 1.392637 2.396168 2.718595 2.522070 1.495271 7 H 1.100683 2.174828 3.397332 4.004224 3.476924 8 H 2.174253 1.102030 2.174359 3.492569 3.984873 9 H 2.168032 3.397296 3.808337 3.509927 2.219774 10 H 3.397827 2.165945 1.102955 2.212771 3.516507 11 H 2.954990 3.423894 3.223418 2.168531 1.128024 12 H 3.405797 3.859411 3.329814 2.175851 1.123326 13 H 3.543566 3.042139 2.129220 1.125937 2.166786 14 H 3.813835 3.388497 2.155627 1.123234 2.172757 15 C 2.705118 3.049837 2.915950 3.068284 2.755864 16 C 3.039765 2.700563 2.181060 2.740240 3.155502 17 H 3.375506 3.885437 3.592780 3.285977 2.676037 18 H 3.894483 3.360901 2.400727 2.687394 3.436655 19 C 3.359844 2.884821 2.874961 3.925085 4.357509 20 C 2.860166 3.402157 3.784810 4.298329 3.892414 21 O 3.251233 3.300462 3.745914 4.680801 4.683103 22 O 3.437351 4.277398 4.853783 5.274542 4.599747 23 O 4.246121 3.482397 3.447652 4.686920 5.362367 6 7 8 9 10 6 C 0.000000 7 H 2.168071 0.000000 8 H 3.397399 2.511892 0.000000 9 H 1.102795 2.503613 4.309724 0.000000 10 H 3.811703 4.305984 2.504172 4.892282 0.000000 11 H 2.126291 3.809487 4.452406 2.635287 4.179012 12 H 2.162756 4.318668 4.959653 2.493415 4.219937 13 H 3.300259 4.595088 3.891140 4.259115 2.581643 14 H 3.254881 4.905472 4.313941 4.121499 2.519699 15 C 2.170076 3.348003 3.859575 2.556315 3.672154 16 C 2.932498 3.819896 3.350483 3.669371 2.583206 17 H 2.403321 4.038886 4.805409 2.495272 4.382231 18 H 3.653005 4.784346 4.010072 4.432312 2.479312 19 C 3.756106 3.806188 3.051805 4.425059 3.032086 20 C 2.795008 3.003718 3.906486 2.892998 4.496214 21 O 3.673837 3.325162 3.434368 4.041481 4.174121 22 O 3.325535 3.242174 4.721986 3.025498 5.637075 23 O 4.841730 4.618788 3.301891 5.576321 3.229686 11 12 13 14 15 11 H 0.000000 12 H 1.800830 0.000000 13 H 2.257084 2.855907 0.000000 14 H 2.929381 2.281223 1.797934 0.000000 15 C 3.828001 2.806663 4.179188 3.163359 0.000000 16 C 4.239385 3.389918 3.805076 2.688145 1.405594 17 H 3.705570 2.296310 4.361787 3.197499 1.092663 18 H 4.500467 3.510925 3.660057 2.224927 2.240242 19 C 5.361629 4.752036 4.884232 4.043861 2.324917 20 C 4.832144 4.089098 5.353696 4.565243 1.492979 21 O 5.630493 5.053347 5.677652 4.948836 2.365601 22 O 5.406133 4.734271 6.291249 5.606152 2.509282 23 O 6.318286 5.822478 5.513402 4.770295 3.533037 16 17 18 19 20 16 C 0.000000 17 H 2.233664 0.000000 18 H 1.095224 2.708686 0.000000 19 C 1.493143 3.349855 2.256731 0.000000 20 C 2.333960 2.257546 3.360034 2.274544 0.000000 21 O 2.371638 3.356650 3.361356 1.410887 1.409451 22 O 3.542240 2.941634 4.547490 3.400580 1.220092 23 O 2.506807 4.534091 2.931398 1.220472 3.400006 21 22 23 21 O 0.000000 22 O 2.229678 0.000000 23 O 2.231048 4.428643 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 -0.814021 0.661919 1.437941 2 6 0 -0.837864 -0.737470 1.422694 3 6 0 -1.324126 -1.377363 0.282082 4 6 0 -2.404160 -0.753905 -0.537991 5 6 0 -2.430668 0.764895 -0.459414 6 6 0 -1.291767 1.340778 0.319753 7 1 0 -0.260079 1.201074 2.221498 8 1 0 -0.322890 -1.310011 2.211027 9 1 0 -1.119568 2.424860 0.213588 10 1 0 -1.193960 -2.466643 0.167913 11 1 0 -3.385364 1.089625 0.046098 12 1 0 -2.459970 1.199452 -1.494867 13 1 0 -3.391600 -1.156445 -0.176526 14 1 0 -2.310277 -1.073912 -1.610575 15 6 0 0.261058 0.679491 -1.044308 16 6 0 0.291322 -0.725709 -1.030435 17 1 0 -0.188799 1.309661 -1.815298 18 1 0 -0.116629 -1.397970 -1.792771 19 6 0 1.492140 -1.119003 -0.234928 20 6 0 1.436854 1.154767 -0.256524 21 8 0 2.143065 0.039868 0.238269 22 8 0 1.895507 2.246601 0.037004 23 8 0 2.020994 -2.180230 0.054315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2616519 0.8557197 0.6500169 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 468.5216070172 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.000602 -0.005059 -0.009646 Ang= -1.25 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) = -0.511303067713E-01 A.U. after 15 cycles NFock= 14 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 0.000641368 -0.003387110 0.002455110 2 6 0.005127538 -0.004007636 -0.001886901 3 6 -0.002470705 0.006024835 0.001228773 4 6 -0.001448795 -0.000281777 -0.001594849 5 6 -0.003424601 0.000213842 0.001845799 6 6 0.004164974 0.004228278 -0.000885695 7 1 0.000319548 0.001138643 -0.000375420 8 1 0.000910156 0.000040944 0.000815135 9 1 0.000555584 0.000343234 -0.000480962 10 1 -0.000103818 -0.000270741 0.000769509 11 1 -0.001124131 -0.000752486 -0.000167690 12 1 -0.001339290 0.000366594 -0.000379421 13 1 -0.000647838 0.000345236 -0.000588071 14 1 -0.000388562 0.000082989 -0.000850292 15 6 -0.002706170 -0.002620864 -0.001657372 16 6 -0.004438297 -0.002163655 0.001299940 17 1 -0.000092603 0.000387840 0.000011609 18 1 -0.001644446 0.001196314 0.000738503 19 6 0.000093188 -0.000690710 -0.000836946 20 6 0.001590526 0.000756168 -0.001284444 21 8 0.005355297 -0.001501086 0.000362472 22 8 0.000115944 -0.000251186 0.002027657 23 8 0.000955131 0.000802333 -0.000566445 ------------------------------------------------------------------- Cartesian Forces: Max 0.006024835 RMS 0.001958366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006585496 RMS 0.000946994 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 13 14 17 19 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 --- -0.05474 0.00110 0.00289 0.00648 0.01310 Eigenvalues --- 0.01609 0.02119 0.02477 0.02822 0.02985 Eigenvalues --- 0.03077 0.03142 0.03268 0.03550 0.03779 Eigenvalues --- 0.04043 0.04445 0.04620 0.05161 0.05387 Eigenvalues --- 0.05614 0.05924 0.06249 0.06620 0.07254 Eigenvalues --- 0.07320 0.07470 0.08502 0.08685 0.08745 Eigenvalues --- 0.10108 0.10293 0.10742 0.10994 0.12625 Eigenvalues --- 0.13415 0.14646 0.15578 0.17888 0.22551 Eigenvalues --- 0.23984 0.24967 0.27078 0.30078 0.30735 Eigenvalues --- 0.31307 0.31437 0.31448 0.32004 0.32070 Eigenvalues --- 0.32684 0.32695 0.32883 0.33193 0.34012 Eigenvalues --- 0.34118 0.34599 0.40431 0.41736 0.44995 Eigenvalues --- 0.58646 0.87041 0.992421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 D107 R4 D106 1 0.45109 0.44268 0.21626 0.20923 0.17047 D90 D97 D98 D88 D99 1 -0.16918 -0.15702 -0.14846 0.14355 -0.13725 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02849 0.06235 0.00345 -0.05474 2 R2 0.04521 -0.11017 0.00060 0.00110 3 R3 -0.00511 -0.00207 0.00021 0.00289 4 R4 0.22479 0.20923 0.00031 0.00648 5 R5 0.04108 -0.11857 0.00000 0.01310 6 R6 -0.00221 -0.00388 0.00002 0.01609 7 R7 0.01621 -0.03763 -0.00071 0.02119 8 R8 0.00522 -0.00755 -0.00007 0.02477 9 R9 -0.19515 0.45109 -0.00033 0.02822 10 R10 0.00350 -0.00839 -0.00021 0.02985 11 R11 -0.00165 -0.00458 -0.00020 0.03077 12 R12 -0.00297 0.00123 0.00008 0.03142 13 R13 0.01538 -0.03521 -0.00050 0.03268 14 R14 -0.00239 -0.00223 0.00021 0.03550 15 R15 -0.00129 -0.00150 0.00008 0.03779 16 R16 0.00524 -0.00856 0.00032 0.04043 17 R17 -0.22259 0.44268 -0.00038 0.04445 18 R18 0.46770 0.02832 -0.00020 0.04620 19 R19 0.16858 0.06553 -0.00077 0.05161 20 R20 0.05715 -0.07178 0.00097 0.05387 21 R21 0.01103 -0.00231 0.00008 0.05614 22 R22 0.00044 0.00564 0.00089 0.05924 23 R23 0.00715 -0.00739 -0.00023 0.06249 24 R24 0.00086 0.02192 0.00132 0.06620 25 R25 0.00055 0.02611 -0.00057 0.07254 26 R26 0.00131 0.01167 -0.00011 0.07320 27 R27 -0.00068 0.02794 -0.00005 0.07470 28 R28 0.00060 0.01195 0.00020 0.08502 29 A1 -0.01282 0.02196 0.00066 0.08685 30 A2 0.02595 -0.01824 0.00084 0.08745 31 A3 0.00232 -0.01584 -0.00060 0.10108 32 A4 -0.01065 -0.01025 0.00020 0.10293 33 A5 -0.08079 0.05022 -0.00003 0.10742 34 A6 0.08248 -0.06338 0.00030 0.10994 35 A7 -0.01539 0.01736 0.00148 0.12625 36 A8 0.02156 -0.02158 0.00151 0.13415 37 A9 -0.00375 -0.00031 0.00037 0.14646 38 A10 -0.03643 0.01190 0.00006 0.15578 39 A11 -0.01159 0.01559 0.00382 0.17888 40 A12 0.05336 -0.03474 0.00065 0.22551 41 A13 -0.00070 0.01917 -0.00145 0.23984 42 A14 0.05314 -0.03451 0.00164 0.24967 43 A15 0.02562 -0.05854 -0.00170 0.27078 44 A16 -0.01519 0.01610 0.00203 0.30078 45 A17 0.00368 -0.00659 -0.00260 0.30735 46 A18 0.00020 0.00976 -0.00083 0.31307 47 A19 0.00225 -0.00822 -0.00062 0.31437 48 A20 0.00958 -0.01061 -0.00027 0.31448 49 A21 0.00041 -0.00176 -0.00089 0.32004 50 A22 -0.00947 0.01660 0.00137 0.32070 51 A23 0.00083 -0.00157 0.00007 0.32684 52 A24 0.00443 0.00748 0.00007 0.32695 53 A25 0.00371 -0.01494 0.00294 0.32883 54 A26 -0.00234 0.00923 0.00153 0.33193 55 A27 0.00371 -0.02000 -0.00082 0.34012 56 A28 -0.03690 0.00743 -0.00126 0.34118 57 A29 -0.01155 0.03296 0.00301 0.34599 58 A30 0.07407 -0.02515 0.00557 0.40431 59 A31 0.00052 0.00993 0.00038 0.41736 60 A32 0.04580 -0.02999 0.00427 0.44995 61 A33 0.00407 -0.07668 -0.00688 0.58646 62 A34 -0.07177 0.06475 0.00038 0.87041 63 A35 -0.06488 0.03950 -0.00023 0.99242 64 A36 -0.01974 -0.02801 0.000001000.00000 65 A37 0.07703 -0.07867 0.000001000.00000 66 A38 0.08617 -0.04058 0.000001000.00000 67 A39 -0.03807 0.03237 0.000001000.00000 68 A40 -0.00511 0.02528 0.000001000.00000 69 A41 -0.02444 0.01254 0.000001000.00000 70 A42 0.02381 -0.01065 0.000001000.00000 71 A43 0.05236 -0.08980 0.000001000.00000 72 A44 0.06677 -0.04045 0.000001000.00000 73 A45 -0.03972 0.04129 0.000001000.00000 74 A46 -0.01137 0.01225 0.000001000.00000 75 A47 -0.01826 0.01731 0.000001000.00000 76 A48 -0.01397 0.05627 0.000001000.00000 77 A49 0.00597 -0.01664 0.000001000.00000 78 A50 0.00355 0.01423 0.000001000.00000 79 A51 -0.00961 0.00130 0.000001000.00000 80 A52 -0.07242 0.02903 0.000001000.00000 81 A53 0.02932 -0.00856 0.000001000.00000 82 A54 0.04856 -0.02798 0.000001000.00000 83 A55 0.00246 -0.01752 0.000001000.00000 84 A56 0.00606 0.02413 0.000001000.00000 85 A57 -0.00852 -0.00661 0.000001000.00000 86 A58 0.00833 -0.00385 0.000001000.00000 87 A59 -0.02716 0.01845 0.000001000.00000 88 D1 -0.01438 -0.02746 0.000001000.00000 89 D2 -0.00036 -0.05458 0.000001000.00000 90 D3 -0.02681 0.01002 0.000001000.00000 91 D4 -0.01279 -0.01710 0.000001000.00000 92 D5 0.07698 -0.07774 0.000001000.00000 93 D6 0.09100 -0.10486 0.000001000.00000 94 D7 0.12227 -0.07285 0.000001000.00000 95 D8 -0.01527 0.07381 0.000001000.00000 96 D9 0.03267 -0.02445 0.000001000.00000 97 D10 0.13907 -0.11128 0.000001000.00000 98 D11 0.00153 0.03539 0.000001000.00000 99 D12 0.04947 -0.06288 0.000001000.00000 100 D13 0.08634 -0.07119 0.000001000.00000 101 D14 -0.05119 0.07547 0.000001000.00000 102 D15 0.01731 -0.04936 0.000001000.00000 103 D16 0.00474 -0.01475 0.000001000.00000 104 D17 -0.03480 0.00691 0.000001000.00000 105 D18 0.02122 -0.02026 0.000001000.00000 106 D19 0.02405 -0.00234 0.000001000.00000 107 D20 0.01045 0.01460 0.000001000.00000 108 D21 0.03944 -0.04978 0.000001000.00000 109 D22 0.04227 -0.03186 0.000001000.00000 110 D23 0.02868 -0.01492 0.000001000.00000 111 D24 0.06227 -0.05062 0.000001000.00000 112 D25 0.06510 -0.03270 0.000001000.00000 113 D26 0.05150 -0.01576 0.000001000.00000 114 D27 -0.13088 0.10611 0.000001000.00000 115 D28 0.01750 -0.03995 0.000001000.00000 116 D29 -0.04242 0.04638 0.000001000.00000 117 D30 -0.14777 0.13569 0.000001000.00000 118 D31 0.00061 -0.01037 0.000001000.00000 119 D32 -0.05930 0.07596 0.000001000.00000 120 D33 0.15712 -0.07909 0.000001000.00000 121 D34 0.16143 -0.07436 0.000001000.00000 122 D35 0.15877 -0.07378 0.000001000.00000 123 D36 0.01192 0.06129 0.000001000.00000 124 D37 0.01623 0.06602 0.000001000.00000 125 D38 0.01357 0.06659 0.000001000.00000 126 D39 0.06827 -0.01918 0.000001000.00000 127 D40 0.07258 -0.01446 0.000001000.00000 128 D41 0.06992 -0.01388 0.000001000.00000 129 D42 0.01663 0.00559 0.000001000.00000 130 D43 0.03604 -0.00477 0.000001000.00000 131 D44 0.03896 -0.00080 0.000001000.00000 132 D45 -0.00350 0.00669 0.000001000.00000 133 D46 0.01591 -0.00367 0.000001000.00000 134 D47 0.01883 0.00030 0.000001000.00000 135 D48 0.01107 0.00941 0.000001000.00000 136 D49 0.03047 -0.00095 0.000001000.00000 137 D50 0.03340 0.00302 0.000001000.00000 138 D51 -0.04744 -0.01473 0.000001000.00000 139 D52 -0.04662 -0.00540 0.000001000.00000 140 D53 -0.05402 0.01532 0.000001000.00000 141 D54 -0.05112 -0.01839 0.000001000.00000 142 D55 -0.05031 -0.00906 0.000001000.00000 143 D56 -0.05771 0.01166 0.000001000.00000 144 D57 -0.04407 -0.03098 0.000001000.00000 145 D58 -0.04326 -0.02165 0.000001000.00000 146 D59 -0.05066 -0.00093 0.000001000.00000 147 D60 -0.03586 -0.03620 0.000001000.00000 148 D61 -0.04831 -0.01631 0.000001000.00000 149 D62 -0.04053 -0.03240 0.000001000.00000 150 D63 -0.08470 0.09485 0.000001000.00000 151 D64 0.05025 -0.05177 0.000001000.00000 152 D65 0.02127 0.04924 0.000001000.00000 153 D66 -0.08698 0.09289 0.000001000.00000 154 D67 0.04797 -0.05373 0.000001000.00000 155 D68 0.01899 0.04728 0.000001000.00000 156 D69 -0.08169 0.06548 0.000001000.00000 157 D70 0.05326 -0.08114 0.000001000.00000 158 D71 0.02428 0.01987 0.000001000.00000 159 D72 -0.00854 0.00223 0.000001000.00000 160 D73 -0.02327 -0.00053 0.000001000.00000 161 D74 -0.03264 -0.00112 0.000001000.00000 162 D75 0.00701 0.00488 0.000001000.00000 163 D76 -0.00771 0.00213 0.000001000.00000 164 D77 -0.01708 0.00154 0.000001000.00000 165 D78 -0.00333 0.01456 0.000001000.00000 166 D79 -0.01806 0.01180 0.000001000.00000 167 D80 -0.02743 0.01122 0.000001000.00000 168 D81 0.06601 -0.03336 0.000001000.00000 169 D82 0.11855 -0.06889 0.000001000.00000 170 D83 -0.00469 -0.01328 0.000001000.00000 171 D84 0.06654 -0.12267 0.000001000.00000 172 D85 -0.08465 0.03141 0.000001000.00000 173 D86 -0.07256 0.09886 0.000001000.00000 174 D87 -0.00134 -0.01053 0.000001000.00000 175 D88 -0.15253 0.14355 0.000001000.00000 176 D89 0.08241 -0.05979 0.000001000.00000 177 D90 0.15363 -0.16918 0.000001000.00000 178 D91 0.00244 -0.01510 0.000001000.00000 179 D92 0.01329 -0.03342 0.000001000.00000 180 D93 0.01049 -0.02220 0.000001000.00000 181 D94 -0.00239 -0.00275 0.000001000.00000 182 D95 0.00251 0.00580 0.000001000.00000 183 D96 -0.00030 0.01702 0.000001000.00000 184 D97 0.14712 -0.15702 0.000001000.00000 185 D98 0.15202 -0.14846 0.000001000.00000 186 D99 0.14922 -0.13725 0.000001000.00000 187 D100 -0.10952 0.06337 0.000001000.00000 188 D101 0.06010 -0.11007 0.000001000.00000 189 D102 -0.05562 0.04359 0.000001000.00000 190 D103 -0.05144 0.08937 0.000001000.00000 191 D104 -0.00664 0.01983 0.000001000.00000 192 D105 -0.00246 0.06562 0.000001000.00000 193 D106 -0.15381 0.17047 0.000001000.00000 194 D107 -0.14963 0.21626 0.000001000.00000 195 D108 0.00786 -0.01587 0.000001000.00000 196 D109 0.00477 -0.05164 0.000001000.00000 197 D110 -0.07316 0.03568 0.000001000.00000 198 D111 -0.00642 0.00643 0.000001000.00000 199 D112 -0.00422 -0.00236 0.000001000.00000 200 D113 -0.02923 0.00126 0.000001000.00000 201 D114 -0.08503 0.01842 0.000001000.00000 202 D115 -0.08797 0.03019 0.000001000.00000 RFO step: Lambda0=2.168945387D-04 Lambda=-8.07853119D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02190229 RMS(Int)= 0.00037647 Iteration 2 RMS(Cart)= 0.00039957 RMS(Int)= 0.00014307 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00014307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64500 0.00068 0.00000 -0.00241 -0.00222 2.64278 R2 2.63170 -0.00313 0.00000 0.00194 0.00190 2.63360 R3 2.07999 0.00006 0.00000 0.00022 0.00024 2.08023 R4 5.40493 -0.00030 0.00000 0.03277 0.03269 5.43762 R5 2.63677 -0.00659 0.00000 -0.00523 -0.00518 2.63159 R6 2.08253 -0.00110 0.00000 -0.00233 -0.00233 2.08020 R7 2.82050 -0.00285 0.00000 -0.00352 -0.00372 2.81679 R8 2.08428 -0.00070 0.00000 -0.00100 -0.00100 2.08328 R9 4.12161 0.00173 0.00000 -0.02287 -0.02311 4.09849 R10 2.87439 0.00072 0.00000 0.00522 0.00523 2.87962 R11 2.12771 -0.00010 0.00000 0.00053 0.00053 2.12824 R12 2.12260 0.00001 0.00000 -0.00060 -0.00046 2.12214 R13 2.82565 -0.00572 0.00000 -0.01022 -0.01022 2.81543 R14 2.13166 -0.00117 0.00000 -0.00334 -0.00334 2.12832 R15 2.12278 -0.00092 0.00000 -0.00201 -0.00201 2.12077 R16 2.08398 -0.00069 0.00000 -0.00082 -0.00082 2.08316 R17 4.10085 0.00206 0.00000 -0.01237 -0.01259 4.08826 R18 6.12682 0.00050 0.00000 0.08544 0.08566 6.21248 R19 4.20450 -0.00034 0.00000 0.00412 0.00443 4.20894 R20 2.65619 -0.00077 0.00000 0.00424 0.00406 2.66024 R21 2.06483 -0.00019 0.00000 0.00005 0.00005 2.06489 R22 2.82132 -0.00378 0.00000 -0.00917 -0.00917 2.81215 R23 2.06967 -0.00219 0.00000 -0.00540 -0.00539 2.06428 R24 2.82163 -0.00303 0.00000 -0.01006 -0.01004 2.81159 R25 2.66619 -0.00214 0.00000 -0.00488 -0.00487 2.66132 R26 2.30636 0.00030 0.00000 -0.00016 -0.00016 2.30619 R27 2.66348 -0.00069 0.00000 -0.00171 -0.00173 2.66174 R28 2.30564 0.00121 0.00000 0.00089 0.00075 2.30639 A1 2.06323 0.00003 0.00000 -0.00034 -0.00039 2.06284 A2 2.10141 -0.00001 0.00000 -0.00045 -0.00031 2.10111 A3 1.75100 -0.00027 0.00000 -0.01277 -0.01278 1.73822 A4 2.10071 0.00005 0.00000 0.00429 0.00401 2.10473 A5 1.27687 0.00023 0.00000 0.00196 0.00181 1.27868 A6 1.51204 0.00038 0.00000 0.02715 0.02722 1.53926 A7 2.06388 0.00049 0.00000 -0.00039 -0.00058 2.06331 A8 2.09864 -0.00016 0.00000 0.00156 0.00164 2.10028 A9 2.10523 -0.00028 0.00000 0.00101 0.00105 2.10628 A10 2.10571 -0.00022 0.00000 -0.00704 -0.00716 2.09854 A11 2.09025 0.00031 0.00000 0.00205 0.00204 2.09229 A12 1.66774 0.00038 0.00000 0.01233 0.01236 1.68010 A13 2.02758 -0.00007 0.00000 -0.00075 -0.00071 2.02686 A14 1.65140 -0.00012 0.00000 0.00311 0.00292 1.65431 A15 1.71669 -0.00035 0.00000 -0.00021 -0.00018 1.71651 A16 1.98375 0.00002 0.00000 -0.00060 -0.00090 1.98285 A17 1.88481 -0.00059 0.00000 -0.00829 -0.00809 1.87672 A18 1.92323 0.00002 0.00000 -0.00158 -0.00179 1.92144 A19 1.90193 0.00028 0.00000 0.00375 0.00373 1.90566 A20 1.91268 0.00009 0.00000 0.00353 0.00382 1.91650 A21 1.85251 0.00018 0.00000 0.00336 0.00339 1.85590 A22 1.98036 -0.00002 0.00000 0.00094 0.00047 1.98083 A23 1.90218 0.00018 0.00000 0.00355 0.00366 1.90583 A24 1.91677 0.00065 0.00000 0.00247 0.00263 1.91939 A25 1.87574 -0.00045 0.00000 -0.00194 -0.00173 1.87401 A26 1.92965 -0.00060 0.00000 -0.00846 -0.00839 1.92127 A27 1.85422 0.00025 0.00000 0.00374 0.00365 1.85787 A28 2.08512 -0.00009 0.00000 0.00473 0.00477 2.08990 A29 2.09777 0.00036 0.00000 -0.00293 -0.00300 2.09477 A30 1.68171 -0.00024 0.00000 0.00397 0.00396 1.68566 A31 2.03462 -0.00026 0.00000 -0.00482 -0.00475 2.02987 A32 1.67108 0.00032 0.00000 -0.00703 -0.00721 1.66387 A33 1.69846 -0.00013 0.00000 0.01081 0.01086 1.70932 A34 1.58371 -0.00030 0.00000 -0.02257 -0.02269 1.56103 A35 1.77430 0.00025 0.00000 -0.01632 -0.01687 1.75743 A36 1.89004 -0.00037 0.00000 -0.00718 -0.00734 1.88270 A37 1.54397 0.00000 0.00000 0.00562 0.00562 1.54959 A38 1.70607 0.00017 0.00000 0.02331 0.02342 1.72948 A39 2.20483 0.00037 0.00000 -0.00161 -0.00164 2.20319 A40 1.87139 -0.00022 0.00000 -0.00366 -0.00370 1.86769 A41 2.10943 -0.00006 0.00000 -0.00435 -0.00448 2.10495 A42 1.86365 -0.00041 0.00000 0.00835 0.00824 1.87189 A43 1.53038 0.00022 0.00000 0.00764 0.00764 1.53801 A44 1.76843 -0.00054 0.00000 -0.01183 -0.01179 1.75665 A45 2.21274 -0.00013 0.00000 -0.00600 -0.00614 2.20659 A46 1.86074 0.00152 0.00000 0.00728 0.00731 1.86805 A47 2.10449 -0.00116 0.00000 -0.00449 -0.00434 2.10015 A48 1.79348 -0.00009 0.00000 0.01947 0.01884 1.81232 A49 1.91067 -0.00213 0.00000 -0.00860 -0.00865 1.90202 A50 2.35150 -0.00002 0.00000 0.00046 0.00045 2.35195 A51 2.02062 0.00216 0.00000 0.00847 0.00846 2.02908 A52 1.20035 0.00010 0.00000 -0.00995 -0.01006 1.19029 A53 1.62085 -0.00018 0.00000 0.01412 0.01408 1.63493 A54 1.88337 -0.00031 0.00000 0.00293 0.00291 1.88628 A55 1.90501 -0.00112 0.00000 -0.00316 -0.00313 1.90188 A56 2.35728 -0.00008 0.00000 -0.00464 -0.00459 2.35268 A57 2.02089 0.00120 0.00000 0.00780 0.00769 2.02859 A58 1.87635 0.00195 0.00000 0.00872 0.00861 1.88496 A59 1.18487 0.00002 0.00000 0.00221 0.00204 1.18692 D1 0.01302 0.00026 0.00000 -0.00331 -0.00331 0.00971 D2 2.96800 0.00049 0.00000 0.00990 0.00987 2.97787 D3 -2.92757 -0.00016 0.00000 -0.02332 -0.02320 -2.95077 D4 0.02741 0.00006 0.00000 -0.01011 -0.01002 0.01739 D5 -1.31907 0.00013 0.00000 0.00097 0.00116 -1.31791 D6 1.63590 0.00036 0.00000 0.01418 0.01435 1.65025 D7 0.59279 -0.00018 0.00000 -0.00299 -0.00317 0.58962 D8 -2.94305 -0.00018 0.00000 -0.01269 -0.01269 -2.95574 D9 -1.15760 -0.00040 0.00000 0.00184 0.00187 -1.15574 D10 -2.74972 0.00023 0.00000 0.01644 0.01625 -2.73347 D11 -0.00237 0.00023 0.00000 0.00674 0.00673 0.00436 D12 1.78307 0.00001 0.00000 0.02128 0.02128 1.80436 D13 2.21372 -0.00039 0.00000 -0.01679 -0.01705 2.19667 D14 -1.32212 -0.00038 0.00000 -0.02649 -0.02657 -1.34869 D15 1.95076 0.00016 0.00000 -0.00796 -0.00776 1.94300 D16 -0.98550 -0.00027 0.00000 -0.02785 -0.02761 -1.01311 D17 0.20543 0.00025 0.00000 -0.00901 -0.00890 0.19653 D18 1.26904 -0.00049 0.00000 0.02238 0.02238 1.29142 D19 -0.64112 0.00064 0.00000 0.03051 0.03058 -0.61054 D20 -2.70571 -0.00050 0.00000 0.01587 0.01591 -2.68980 D21 -0.76510 -0.00061 0.00000 0.01947 0.01951 -0.74559 D22 -2.67526 0.00053 0.00000 0.02760 0.02771 -2.64755 D23 1.54334 -0.00061 0.00000 0.01296 0.01304 1.55638 D24 -2.91447 -0.00045 0.00000 0.02623 0.02624 -2.88823 D25 1.45856 0.00069 0.00000 0.03436 0.03444 1.49300 D26 -0.60603 -0.00045 0.00000 0.01972 0.01977 -0.58626 D27 -0.56363 0.00021 0.00000 -0.01759 -0.01737 -0.58099 D28 2.95598 0.00015 0.00000 0.00005 0.00007 2.95605 D29 1.15941 0.00026 0.00000 -0.00769 -0.00779 1.15162 D30 2.76532 -0.00003 0.00000 -0.03091 -0.03066 2.73466 D31 0.00173 -0.00009 0.00000 -0.01328 -0.01322 -0.01149 D32 -1.79484 0.00002 0.00000 -0.02101 -0.02108 -1.81592 D33 0.48081 -0.00008 0.00000 0.04661 0.04641 0.52722 D34 -1.63157 -0.00004 0.00000 0.04810 0.04796 -1.58361 D35 2.63535 0.00007 0.00000 0.04960 0.04940 2.68475 D36 -3.02582 0.00006 0.00000 0.03023 0.03024 -2.99558 D37 1.14498 0.00010 0.00000 0.03171 0.03180 1.17678 D38 -0.87128 0.00021 0.00000 0.03322 0.03323 -0.83805 D39 -1.25142 -0.00042 0.00000 0.03146 0.03142 -1.21999 D40 2.91939 -0.00037 0.00000 0.03294 0.03298 2.95236 D41 0.90312 -0.00026 0.00000 0.03445 0.03441 0.93753 D42 -1.05400 -0.00015 0.00000 0.02491 0.02496 -1.02903 D43 2.99766 -0.00002 0.00000 0.02706 0.02718 3.02484 D44 0.89035 0.00116 0.00000 0.03091 0.03091 0.92126 D45 1.06563 -0.00034 0.00000 0.02016 0.02014 1.08577 D46 -1.16590 -0.00020 0.00000 0.02231 0.02236 -1.14354 D47 3.00998 0.00098 0.00000 0.02616 0.02609 3.03607 D48 3.11343 -0.00049 0.00000 0.01999 0.01999 3.13341 D49 0.88190 -0.00036 0.00000 0.02215 0.02221 0.90411 D50 -1.22541 0.00082 0.00000 0.02600 0.02594 -1.19947 D51 0.09498 0.00006 0.00000 -0.05081 -0.05079 0.04419 D52 -1.99424 0.00052 0.00000 -0.05143 -0.05146 -2.04569 D53 2.26435 -0.00024 0.00000 -0.05932 -0.05943 2.20492 D54 2.19775 -0.00047 0.00000 -0.05909 -0.05905 2.13869 D55 0.10853 -0.00001 0.00000 -0.05971 -0.05972 0.04881 D56 -1.91607 -0.00078 0.00000 -0.06760 -0.06769 -1.98376 D57 -2.06530 -0.00005 0.00000 -0.05101 -0.05073 -2.11603 D58 2.12867 0.00041 0.00000 -0.05164 -0.05139 2.07727 D59 0.10407 -0.00036 0.00000 -0.05953 -0.05937 0.04470 D60 -0.51697 -0.00056 0.00000 -0.03971 -0.03942 -0.55639 D61 1.67840 -0.00045 0.00000 -0.03908 -0.03911 1.63928 D62 -2.55348 0.00002 0.00000 -0.03099 -0.03084 -2.58431 D63 -0.62610 0.00046 0.00000 0.03330 0.03339 -0.59271 D64 2.89581 0.00033 0.00000 0.04234 0.04228 2.93809 D65 1.13039 0.00035 0.00000 0.03475 0.03469 1.16508 D66 1.47811 0.00037 0.00000 0.03700 0.03708 1.51519 D67 -1.28316 0.00023 0.00000 0.04604 0.04597 -1.23719 D68 -3.04858 0.00026 0.00000 0.03845 0.03839 -3.01019 D69 -2.78847 0.00009 0.00000 0.03589 0.03605 -2.75243 D70 0.73344 -0.00005 0.00000 0.04493 0.04494 0.77838 D71 -1.03198 -0.00002 0.00000 0.03734 0.03736 -0.99463 D72 0.96493 -0.00053 0.00000 0.01950 0.01950 0.98444 D73 -3.08472 -0.00021 0.00000 0.01839 0.01832 -3.06640 D74 -0.97382 -0.00026 0.00000 0.01597 0.01608 -0.95773 D75 -1.13953 -0.00046 0.00000 0.01526 0.01527 -1.12426 D76 1.09400 -0.00014 0.00000 0.01415 0.01409 1.10809 D77 -3.07828 -0.00019 0.00000 0.01173 0.01185 -3.06642 D78 3.08783 -0.00024 0.00000 0.01963 0.01965 3.10748 D79 -0.96182 0.00008 0.00000 0.01852 0.01846 -0.94336 D80 1.14908 0.00003 0.00000 0.01610 0.01623 1.16531 D81 -0.54131 -0.00038 0.00000 0.02217 0.02203 -0.51928 D82 -0.46668 0.00003 0.00000 0.06126 0.06124 -0.40544 D83 0.05203 -0.00013 0.00000 -0.02625 -0.02632 0.02571 D84 1.79641 -0.00023 0.00000 -0.01199 -0.01228 1.78413 D85 -1.82763 0.00002 0.00000 -0.01939 -0.01952 -1.84715 D86 -1.72829 -0.00001 0.00000 -0.02705 -0.02700 -1.75529 D87 0.01609 -0.00010 0.00000 -0.01279 -0.01296 0.00314 D88 2.67524 0.00014 0.00000 -0.02019 -0.02020 2.65504 D89 1.87672 -0.00018 0.00000 -0.00440 -0.00446 1.87226 D90 -2.66209 -0.00027 0.00000 0.00986 0.00959 -2.65250 D91 -0.00295 -0.00003 0.00000 0.00246 0.00235 -0.00060 D92 1.93644 -0.00016 0.00000 0.00755 0.00748 1.94392 D93 -1.20493 -0.00013 0.00000 -0.00206 -0.00202 -1.20695 D94 -1.51014 -0.00006 0.00000 -0.00637 -0.00626 -1.51640 D95 -0.01746 0.00023 0.00000 0.00724 0.00731 -0.01015 D96 3.12436 0.00026 0.00000 -0.00237 -0.00219 3.12217 D97 2.06438 -0.00036 0.00000 0.01393 0.01386 2.07824 D98 -2.72613 -0.00007 0.00000 0.02754 0.02743 -2.69870 D99 0.41569 -0.00004 0.00000 0.01793 0.01794 0.43362 D100 -1.17904 -0.00020 0.00000 -0.04110 -0.04138 -1.22041 D101 2.50520 -0.00117 0.00000 -0.03548 -0.03595 2.46925 D102 -1.92408 -0.00003 0.00000 -0.01831 -0.01802 -1.94209 D103 1.24999 -0.00041 0.00000 -0.03204 -0.03193 1.21807 D104 0.02249 -0.00019 0.00000 -0.01147 -0.01132 0.01116 D105 -3.08663 -0.00057 0.00000 -0.02520 -0.02524 -3.11186 D106 2.71779 0.00032 0.00000 -0.01911 -0.01892 2.69888 D107 -0.39132 -0.00007 0.00000 -0.03284 -0.03283 -0.42415 D108 -0.03332 0.00031 0.00000 0.01585 0.01580 -0.01752 D109 3.08265 0.00059 0.00000 0.02659 0.02672 3.10937 D110 1.22709 -0.00017 0.00000 -0.01943 -0.01972 1.20737 D111 0.03135 -0.00030 0.00000 -0.01412 -0.01420 0.01715 D112 -3.11042 -0.00032 0.00000 -0.00658 -0.00669 -3.11711 D113 0.20991 0.00013 0.00000 -0.00886 -0.00886 0.20105 D114 1.56424 -0.00004 0.00000 -0.02070 -0.02083 1.54341 D115 -1.57712 0.00000 0.00000 -0.03078 -0.03085 -1.60797 Item Value Threshold Converged? Maximum Force 0.006585 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.088424 0.001800 NO RMS Displacement 0.021924 0.001200 NO Predicted change in Energy=-3.390244D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910243 0.455510 -0.092854 2 6 0 -0.493730 0.367210 -1.424966 3 6 0 0.599973 -0.442531 -1.720602 4 6 0 1.712864 -0.588400 -0.739775 5 6 0 1.268688 -0.453925 0.711663 6 6 0 -0.200556 -0.262554 0.867854 7 1 0 -1.868573 0.934361 0.160302 8 1 0 -1.113235 0.790510 -2.230435 9 1 0 -0.599635 -0.358620 1.890940 10 1 0 0.844743 -0.673113 -2.770488 11 1 0 1.775160 0.440208 1.172604 12 1 0 1.605472 -1.348269 1.300046 13 1 0 2.474019 0.209292 -0.969323 14 1 0 2.232163 -1.572838 -0.889165 15 6 0 -0.737132 -2.232226 0.151732 16 6 0 -0.348843 -2.321605 -1.198445 17 1 0 -0.207733 -2.661515 1.005793 18 1 0 0.534182 -2.834095 -1.586902 19 6 0 -1.589770 -2.239273 -2.015124 20 6 0 -2.218680 -2.093701 0.170411 21 8 0 -2.694776 -2.088135 -1.155210 22 8 0 -3.062440 -1.997552 1.047008 23 8 0 -1.837625 -2.289557 -3.209016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398500 0.000000 3 C 2.395161 1.392576 0.000000 4 C 2.896368 2.500347 1.490579 0.000000 5 C 2.494405 2.888869 2.522543 1.523827 0.000000 6 C 1.393640 2.395742 2.715390 2.520282 1.489864 7 H 1.100810 2.173691 3.395196 3.994451 3.474729 8 H 2.173173 1.100795 2.171498 3.479985 3.984735 9 H 2.166731 3.396069 3.806486 3.510144 2.211426 10 H 3.394626 2.164303 1.102425 2.210115 3.514705 11 H 2.968671 3.449719 3.245140 2.172351 1.126257 12 H 3.394497 3.843854 3.309940 2.179405 1.122261 13 H 3.504575 3.006673 2.121637 1.126216 2.172186 14 H 3.824006 3.388416 2.152423 1.122990 2.177820 15 C 2.704388 3.049966 2.914874 3.082114 2.738465 16 C 3.041359 2.702227 2.168829 2.732218 3.123003 17 H 3.378816 3.894042 3.606870 3.321673 2.672038 18 H 3.891020 3.366181 2.396201 2.673960 3.389411 19 C 3.379162 2.888485 2.847806 3.906314 4.335160 20 C 2.877463 3.402465 3.774533 4.307135 3.891472 21 O 3.283792 3.308488 3.725997 4.674300 4.675992 22 O 3.456697 4.277971 4.846755 5.289786 4.610196 23 O 4.255102 3.470922 3.401289 4.647263 5.328268 6 7 8 9 10 6 C 0.000000 7 H 2.171525 0.000000 8 H 3.397252 2.511345 0.000000 9 H 1.102360 2.505417 4.309294 0.000000 10 H 3.807721 4.305298 2.503503 4.890199 0.000000 11 H 2.119009 3.813887 4.477300 2.606489 4.201563 12 H 2.151116 4.310268 4.942675 2.488184 4.195688 13 H 3.278903 4.545314 3.846636 4.236859 2.584062 14 H 3.274459 4.919702 4.310001 4.149987 2.504759 15 C 2.163412 3.362664 3.866924 2.560108 3.670495 16 C 2.920834 3.841496 3.366683 3.668856 2.571671 17 H 2.402934 4.050133 4.817633 2.498079 4.395651 18 H 3.630218 4.798668 4.033097 4.416888 2.483379 19 C 3.761502 3.857741 3.074578 4.446860 2.991702 20 C 2.812891 3.048252 3.912128 2.931218 4.477892 21 O 3.694140 3.398333 3.456006 4.081650 4.140001 22 O 3.351522 3.287504 4.723804 3.076318 5.620809 23 O 4.838348 4.663359 3.311974 5.592020 3.162324 11 12 13 14 15 11 H 0.000000 12 H 1.801023 0.000000 13 H 2.264857 2.886244 0.000000 14 H 2.917550 2.288191 1.800252 0.000000 15 C 3.807321 2.754596 4.186796 3.214805 0.000000 16 C 4.214365 3.318010 3.798222 2.705162 1.407741 17 H 3.685156 2.258078 4.397091 3.275543 1.092691 18 H 4.458246 3.419036 3.661499 2.227273 2.236365 19 C 5.353875 4.689756 4.858348 4.039689 2.328584 20 C 4.834857 4.056586 5.350159 4.604781 1.488127 21 O 5.638401 5.006777 5.659432 4.960952 2.358226 22 O 5.418563 4.719640 6.291910 5.653493 2.502729 23 O 6.300986 5.750877 5.463584 4.739047 3.536806 16 17 18 19 20 16 C 0.000000 17 H 2.234752 0.000000 18 H 1.092372 2.702274 0.000000 19 C 1.487831 3.348769 2.246855 0.000000 20 C 2.328518 2.250375 3.348817 2.278877 0.000000 21 O 2.357918 3.344261 3.342003 1.408309 1.408534 22 O 3.537044 2.931194 4.535744 3.406441 1.220491 23 O 2.501978 4.534260 2.924593 1.220385 3.406477 21 22 23 21 O 0.000000 22 O 2.234535 0.000000 23 O 2.234592 4.438376 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 -0.831830 0.677475 1.438173 2 6 0 -0.845579 -0.720918 1.427632 3 6 0 -1.312051 -1.366234 0.285161 4 6 0 -2.400198 -0.755736 -0.530347 5 6 0 -2.411943 0.767507 -0.489829 6 6 0 -1.296858 1.349009 0.309004 7 1 0 -0.309864 1.223139 2.239164 8 1 0 -0.348250 -1.287894 2.229474 9 1 0 -1.139805 2.435607 0.209822 10 1 0 -1.174151 -2.454341 0.174038 11 1 0 -3.376457 1.118192 -0.025947 12 1 0 -2.393415 1.178905 -1.533801 13 1 0 -3.380055 -1.144102 -0.133594 14 1 0 -2.328561 -1.107564 -1.594392 15 6 0 0.271635 0.696955 -1.030774 16 6 0 0.286289 -0.710702 -1.026100 17 1 0 -0.157366 1.335812 -1.806528 18 1 0 -0.125634 -1.366258 -1.796712 19 6 0 1.477119 -1.131499 -0.239654 20 6 0 1.453291 1.147244 -0.246267 21 8 0 2.147477 0.016229 0.225831 22 8 0 1.925679 2.232798 0.050416 23 8 0 1.976133 -2.205288 0.055813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2588468 0.8586507 0.6509844 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 468.7023743686 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000711 0.001838 0.003632 Ang= 0.47 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) = -0.514491456813E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 0.000348808 -0.001334303 0.000789569 2 6 0.000478097 -0.000582830 0.000356686 3 6 -0.000024764 0.001609118 -0.000056700 4 6 -0.000090233 -0.000217665 0.000543467 5 6 0.000126467 -0.000426371 -0.000641901 6 6 -0.000566636 0.002185407 -0.000745604 7 1 0.000325403 0.000445856 -0.000185764 8 1 0.000036723 0.000032415 0.000177894 9 1 -0.000096782 -0.000051917 -0.000063865 10 1 -0.000088738 -0.000293379 0.000068568 11 1 0.000082892 -0.000070990 -0.000184062 12 1 0.000049719 -0.000127696 -0.000143261 13 1 -0.000268041 0.000045595 0.000209390 14 1 -0.000160627 0.000204848 -0.000151086 15 6 0.000707166 -0.000936744 -0.000517440 16 6 0.000878022 -0.000709747 0.001059918 17 1 0.000259559 0.000194949 0.000057202 18 1 0.000446016 -0.000188368 0.000170558 19 6 -0.000240285 -0.000103649 -0.000434835 20 6 -0.000466589 0.000112363 0.000171259 21 8 -0.001334728 -0.000151840 -0.000258832 22 8 -0.000246049 0.000048122 0.000265526 23 8 -0.000155402 0.000316825 -0.000486688 ------------------------------------------------------------------- Cartesian Forces: Max 0.002185407 RMS 0.000545180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001334288 RMS 0.000227768 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 14 15 16 17 19 20 22 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 --- -0.05349 -0.00024 0.00078 0.00743 0.01307 Eigenvalues --- 0.01601 0.02050 0.02451 0.02831 0.02996 Eigenvalues --- 0.03055 0.03142 0.03277 0.03543 0.03753 Eigenvalues --- 0.04050 0.04439 0.04607 0.05119 0.05343 Eigenvalues --- 0.05592 0.05895 0.06225 0.06567 0.07192 Eigenvalues --- 0.07270 0.07439 0.08430 0.08715 0.08738 Eigenvalues --- 0.10100 0.10279 0.10733 0.10931 0.12607 Eigenvalues --- 0.13394 0.14681 0.15637 0.17930 0.22559 Eigenvalues --- 0.23994 0.24974 0.27090 0.30168 0.30740 Eigenvalues --- 0.31305 0.31439 0.31449 0.32084 0.32132 Eigenvalues --- 0.32684 0.32695 0.32922 0.33242 0.34020 Eigenvalues --- 0.34149 0.34624 0.40455 0.41766 0.45828 Eigenvalues --- 0.58827 0.87228 0.993381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R9 D107 R4 D106 1 0.43911 0.43787 0.21340 0.21234 0.17240 D99 D90 D98 D97 D88 1 -0.16213 -0.16053 -0.15801 -0.15076 0.14330 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02878 0.05972 0.00106 -0.05349 2 R2 0.04719 -0.10585 0.00036 -0.00024 3 R3 -0.00504 -0.00167 -0.00008 0.00078 4 R4 0.20950 0.21234 0.00021 0.00743 5 R5 0.04383 -0.11656 0.00023 0.01307 6 R6 -0.00224 -0.00355 0.00007 0.01601 7 R7 0.01692 -0.03719 -0.00023 0.02050 8 R8 0.00567 -0.00735 -0.00011 0.02451 9 R9 -0.20917 0.43787 0.00002 0.02831 10 R10 0.00302 -0.00707 -0.00003 0.02996 11 R11 -0.00190 -0.00411 -0.00017 0.03055 12 R12 -0.00246 0.00213 0.00014 0.03142 13 R13 0.01775 -0.03658 0.00003 0.03277 14 R14 -0.00233 -0.00125 0.00016 0.03543 15 R15 -0.00121 -0.00153 0.00004 0.03753 16 R16 0.00568 -0.00898 0.00012 0.04050 17 R17 -0.23554 0.43911 -0.00032 0.04439 18 R18 0.45489 0.11942 0.00001 0.04607 19 R19 0.16605 0.07863 0.00016 0.05119 20 R20 0.05907 -0.06762 0.00012 0.05343 21 R21 0.01160 -0.00159 0.00018 0.05592 22 R22 0.00257 0.00241 0.00027 0.05895 23 R23 0.00788 -0.00772 -0.00001 0.06225 24 R24 0.00234 0.02014 0.00000 0.06567 25 R25 0.00061 0.02650 -0.00025 0.07192 26 R26 0.00119 0.01242 -0.00010 0.07270 27 R27 -0.00062 0.03024 0.00021 0.07439 28 R28 0.00016 0.01246 -0.00011 0.08430 29 A1 -0.01340 0.02311 -0.00010 0.08715 30 A2 0.02752 -0.01728 -0.00027 0.08738 31 A3 0.00306 -0.01855 0.00005 0.10100 32 A4 -0.01154 -0.00928 0.00028 0.10279 33 A5 -0.08165 0.04638 -0.00020 0.10733 34 A6 0.08396 -0.04396 0.00006 0.10931 35 A7 -0.01581 0.01855 0.00012 0.12607 36 A8 0.02252 -0.02017 0.00031 0.13394 37 A9 -0.00404 -0.00158 0.00006 0.14681 38 A10 -0.03834 0.01208 0.00008 0.15637 39 A11 -0.01313 0.01571 -0.00047 0.17930 40 A12 0.05391 -0.03754 -0.00017 0.22559 41 A13 -0.00118 0.01943 0.00019 0.23994 42 A14 0.05353 -0.03162 -0.00019 0.24974 43 A15 0.02926 -0.05422 0.00035 0.27090 44 A16 -0.01651 0.01706 0.00029 0.30168 45 A17 0.00532 -0.00601 0.00033 0.30740 46 A18 -0.00045 0.00850 -0.00005 0.31305 47 A19 0.00211 -0.00585 0.00011 0.31439 48 A20 0.01008 -0.01211 -0.00006 0.31449 49 A21 0.00038 -0.00284 -0.00003 0.32084 50 A22 -0.00991 0.01739 -0.00036 0.32132 51 A23 0.00070 0.00375 0.00000 0.32684 52 A24 0.00414 0.00576 0.00002 0.32695 53 A25 0.00425 -0.01361 -0.00051 0.32922 54 A26 -0.00211 0.00661 -0.00062 0.33242 55 A27 0.00380 -0.02306 0.00010 0.34020 56 A28 -0.03779 0.00648 0.00049 0.34149 57 A29 -0.01313 0.03397 -0.00150 0.34624 58 A30 0.07316 -0.02458 -0.00019 0.40455 59 A31 0.00008 0.00903 0.00016 0.41766 60 A32 0.04699 -0.03735 0.00194 0.45828 61 A33 0.00836 -0.06526 -0.00011 0.58827 62 A34 -0.07359 0.04323 0.00027 0.87228 63 A35 -0.06399 0.03548 0.00062 0.99338 64 A36 -0.01675 -0.02621 0.000001000.00000 65 A37 0.07890 -0.07501 0.000001000.00000 66 A38 0.08542 -0.04246 0.000001000.00000 67 A39 -0.04043 0.03539 0.000001000.00000 68 A40 -0.00607 0.02566 0.000001000.00000 69 A41 -0.02638 0.01027 0.000001000.00000 70 A42 0.02228 -0.01118 0.000001000.00000 71 A43 0.05712 -0.08785 0.000001000.00000 72 A44 0.06814 -0.04122 0.000001000.00000 73 A45 -0.04255 0.04191 0.000001000.00000 74 A46 -0.01174 0.01300 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0.000001000.00000 145 D58 -0.03638 -0.03590 0.000001000.00000 146 D59 -0.04373 -0.01352 0.000001000.00000 147 D60 -0.02826 -0.03563 0.000001000.00000 148 D61 -0.04251 -0.01641 0.000001000.00000 149 D62 -0.03452 -0.03128 0.000001000.00000 150 D63 -0.09035 0.10369 0.000001000.00000 151 D64 0.04978 -0.03783 0.000001000.00000 152 D65 0.01569 0.05388 0.000001000.00000 153 D66 -0.09270 0.10980 0.000001000.00000 154 D67 0.04743 -0.03172 0.000001000.00000 155 D68 0.01334 0.05999 0.000001000.00000 156 D69 -0.08693 0.07837 0.000001000.00000 157 D70 0.05320 -0.06315 0.000001000.00000 158 D71 0.01911 0.02856 0.000001000.00000 159 D72 -0.00995 -0.00419 0.000001000.00000 160 D73 -0.02621 -0.00146 0.000001000.00000 161 D74 -0.03323 -0.00707 0.000001000.00000 162 D75 0.00676 0.00065 0.000001000.00000 163 D76 -0.00950 0.00338 0.000001000.00000 164 D77 -0.01652 -0.00223 0.000001000.00000 165 D78 -0.00449 0.01070 0.000001000.00000 166 D79 -0.02074 0.01343 0.000001000.00000 167 D80 -0.02777 0.00782 0.000001000.00000 168 D81 0.06522 -0.02650 0.000001000.00000 169 D82 0.11484 -0.06751 0.000001000.00000 170 D83 -0.00364 -0.00650 0.000001000.00000 171 D84 0.07063 -0.11274 0.000001000.00000 172 D85 -0.08482 0.03917 0.000001000.00000 173 D86 -0.07536 0.09763 0.000001000.00000 174 D87 -0.00108 -0.00861 0.000001000.00000 175 D88 -0.15654 0.14330 0.000001000.00000 176 D89 0.08327 -0.05429 0.000001000.00000 177 D90 0.15754 -0.16053 0.000001000.00000 178 D91 0.00209 -0.00861 0.000001000.00000 179 D92 0.01613 -0.04597 0.000001000.00000 180 D93 0.01399 -0.05009 0.000001000.00000 181 D94 -0.00280 -0.00108 0.000001000.00000 182 D95 0.00244 -0.00833 0.000001000.00000 183 D96 0.00030 -0.01245 0.000001000.00000 184 D97 0.15022 -0.15076 0.000001000.00000 185 D98 0.15546 -0.15801 0.000001000.00000 186 D99 0.15332 -0.16213 0.000001000.00000 187 D100 -0.10940 0.06449 0.000001000.00000 188 D101 0.06430 -0.10614 0.000001000.00000 189 D102 -0.05419 0.04763 0.000001000.00000 190 D103 -0.04916 0.08863 0.000001000.00000 191 D104 -0.00596 0.02289 0.000001000.00000 192 D105 -0.00092 0.06389 0.000001000.00000 193 D106 -0.15834 0.17240 0.000001000.00000 194 D107 -0.15331 0.21340 0.000001000.00000 195 D108 0.00731 -0.02796 0.000001000.00000 196 D109 0.00343 -0.06020 0.000001000.00000 197 D110 -0.07286 0.04607 0.000001000.00000 198 D111 -0.00605 0.02259 0.000001000.00000 199 D112 -0.00444 0.02563 0.000001000.00000 200 D113 -0.02859 0.00107 0.000001000.00000 201 D114 -0.08549 0.03887 0.000001000.00000 202 D115 -0.08769 0.03450 0.000001000.00000 RFO step: Lambda0=2.104418667D-05 Lambda=-5.23346171D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.707 Iteration 1 RMS(Cart)= 0.04579407 RMS(Int)= 0.00270945 Iteration 2 RMS(Cart)= 0.00239035 RMS(Int)= 0.00066569 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00066568 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64278 -0.00031 0.00000 -0.01145 -0.01078 2.63200 R2 2.63360 -0.00133 0.00000 -0.00361 -0.00410 2.62950 R3 2.08023 -0.00008 0.00000 -0.00212 -0.00206 2.07817 R4 5.43762 0.00024 0.00000 0.06676 0.06643 5.50405 R5 2.63159 -0.00061 0.00000 0.00556 0.00591 2.63750 R6 2.08020 -0.00014 0.00000 -0.00123 -0.00123 2.07897 R7 2.81679 -0.00029 0.00000 -0.00064 -0.00142 2.81537 R8 2.08328 -0.00002 0.00000 0.00051 0.00051 2.08379 R9 4.09849 0.00045 0.00000 -0.04508 -0.04633 4.05216 R10 2.87962 -0.00096 0.00000 -0.00973 -0.00976 2.86986 R11 2.12824 -0.00019 0.00000 -0.00141 -0.00141 2.12683 R12 2.12214 -0.00014 0.00000 -0.00260 -0.00207 2.12007 R13 2.81543 0.00016 0.00000 0.00562 0.00566 2.82109 R14 2.12832 -0.00009 0.00000 -0.00161 -0.00161 2.12671 R15 2.12077 0.00004 0.00000 0.00104 0.00104 2.12181 R16 2.08316 -0.00002 0.00000 0.00052 0.00052 2.08368 R17 4.08826 0.00047 0.00000 -0.02586 -0.02672 4.06154 R18 6.21248 0.00017 0.00000 0.24042 0.24156 6.45404 R19 4.20894 -0.00011 0.00000 0.02306 0.02437 4.23331 R20 2.66024 -0.00030 0.00000 0.00590 0.00528 2.66553 R21 2.06489 0.00009 0.00000 0.00166 0.00166 2.06655 R22 2.81215 0.00100 0.00000 0.01099 0.01120 2.82335 R23 2.06428 0.00030 0.00000 0.00362 0.00366 2.06794 R24 2.81159 0.00129 0.00000 0.01252 0.01247 2.82407 R25 2.66132 0.00066 0.00000 0.00463 0.00456 2.66588 R26 2.30619 0.00049 0.00000 0.00149 0.00149 2.30768 R27 2.66174 0.00067 0.00000 0.00332 0.00332 2.66506 R28 2.30639 0.00029 0.00000 0.00040 -0.00036 2.30603 A1 2.06284 -0.00002 0.00000 0.00033 -0.00003 2.06281 A2 2.10111 -0.00004 0.00000 0.00127 0.00239 2.10350 A3 1.73822 0.00003 0.00000 -0.03495 -0.03531 1.70291 A4 2.10473 0.00009 0.00000 0.00668 0.00470 2.10942 A5 1.27868 0.00024 0.00000 0.00711 0.00682 1.28550 A6 1.53926 -0.00004 0.00000 0.06985 0.07012 1.60938 A7 2.06331 0.00016 0.00000 0.00033 -0.00064 2.06266 A8 2.10028 -0.00020 0.00000 -0.00074 -0.00022 2.10006 A9 2.10628 0.00006 0.00000 0.00269 0.00301 2.10929 A10 2.09854 -0.00008 0.00000 -0.01248 -0.01267 2.08587 A11 2.09229 0.00014 0.00000 0.00210 0.00216 2.09444 A12 1.68010 0.00006 0.00000 0.01794 0.01802 1.69812 A13 2.02686 -0.00001 0.00000 0.00275 0.00295 2.02981 A14 1.65431 -0.00007 0.00000 0.00330 0.00231 1.65662 A15 1.71651 -0.00011 0.00000 -0.00203 -0.00175 1.71476 A16 1.98285 -0.00004 0.00000 -0.00204 -0.00353 1.97932 A17 1.87672 0.00003 0.00000 -0.00184 -0.00121 1.87550 A18 1.92144 0.00004 0.00000 0.00182 0.00114 1.92259 A19 1.90566 -0.00014 0.00000 -0.00403 -0.00388 1.90178 A20 1.91650 0.00006 0.00000 0.00283 0.00405 1.92055 A21 1.85590 0.00004 0.00000 0.00345 0.00369 1.85960 A22 1.98083 0.00009 0.00000 0.00398 0.00151 1.98234 A23 1.90583 -0.00022 0.00000 -0.00544 -0.00491 1.90092 A24 1.91939 -0.00007 0.00000 -0.00477 -0.00385 1.91555 A25 1.87401 0.00002 0.00000 0.00691 0.00806 1.88207 A26 1.92127 0.00011 0.00000 0.00043 0.00079 1.92206 A27 1.85787 0.00006 0.00000 -0.00123 -0.00164 1.85623 A28 2.08990 0.00004 0.00000 0.00940 0.00951 2.09940 A29 2.09477 -0.00005 0.00000 -0.00606 -0.00642 2.08835 A30 1.68566 0.00018 0.00000 0.00976 0.00957 1.69523 A31 2.02987 0.00005 0.00000 -0.00612 -0.00563 2.02424 A32 1.66387 -0.00024 0.00000 -0.02458 -0.02506 1.63881 A33 1.70932 -0.00004 0.00000 0.02162 0.02174 1.73106 A34 1.56103 0.00008 0.00000 -0.05963 -0.06033 1.50070 A35 1.75743 0.00022 0.00000 -0.03567 -0.03803 1.71940 A36 1.88270 -0.00008 0.00000 -0.01160 -0.01239 1.87031 A37 1.54959 0.00011 0.00000 0.00180 0.00178 1.55137 A38 1.72948 -0.00023 0.00000 0.04275 0.04303 1.77251 A39 2.20319 -0.00008 0.00000 -0.00469 -0.00484 2.19835 A40 1.86769 0.00010 0.00000 -0.00141 -0.00152 1.86617 A41 2.10495 0.00007 0.00000 -0.00874 -0.00867 2.09627 A42 1.87189 -0.00014 0.00000 0.01431 0.01361 1.88551 A43 1.53801 0.00008 0.00000 0.02337 0.02351 1.56152 A44 1.75665 -0.00010 0.00000 -0.03062 -0.03039 1.72626 A45 2.20659 0.00004 0.00000 -0.01237 -0.01314 2.19345 A46 1.86805 -0.00003 0.00000 -0.00392 -0.00369 1.86436 A47 2.10015 0.00007 0.00000 0.01127 0.01205 2.11220 A48 1.81232 -0.00016 0.00000 0.03104 0.02764 1.83997 A49 1.90202 0.00012 0.00000 0.00554 0.00542 1.90744 A50 2.35195 0.00005 0.00000 -0.00123 -0.00122 2.35073 A51 2.02908 -0.00016 0.00000 -0.00407 -0.00407 2.02502 A52 1.19029 -0.00014 0.00000 -0.02271 -0.02304 1.16725 A53 1.63493 0.00025 0.00000 0.01520 0.01537 1.65030 A54 1.88628 -0.00006 0.00000 0.02529 0.02520 1.91149 A55 1.90188 0.00016 0.00000 0.00494 0.00490 1.90678 A56 2.35268 0.00002 0.00000 -0.00183 -0.00115 2.35154 A57 2.02859 -0.00018 0.00000 -0.00327 -0.00408 2.02451 A58 1.88496 -0.00034 0.00000 -0.00511 -0.00517 1.87979 A59 1.18692 -0.00002 0.00000 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1.17678 0.00018 0.00000 0.07536 0.07572 1.25250 D38 -0.83805 0.00009 0.00000 0.07133 0.07141 -0.76664 D39 -1.21999 -0.00016 0.00000 0.06765 0.06758 -1.15241 D40 2.95236 0.00001 0.00000 0.07530 0.07550 3.02786 D41 0.93753 -0.00007 0.00000 0.07127 0.07119 1.00872 D42 -1.02903 0.00021 0.00000 0.05839 0.05856 -0.97048 D43 3.02484 0.00017 0.00000 0.06014 0.06060 3.08544 D44 0.92126 0.00008 0.00000 0.04622 0.04630 0.96757 D45 1.08577 0.00012 0.00000 0.04920 0.04911 1.13489 D46 -1.14354 0.00008 0.00000 0.05096 0.05116 -1.09238 D47 3.03607 0.00000 0.00000 0.03704 0.03686 3.07293 D48 3.13341 0.00007 0.00000 0.05236 0.05231 -3.09746 D49 0.90411 0.00003 0.00000 0.05412 0.05436 0.95846 D50 -1.19947 -0.00005 0.00000 0.04020 0.04006 -1.15942 D51 0.04419 -0.00009 0.00000 -0.11470 -0.11443 -0.07024 D52 -2.04569 -0.00002 0.00000 -0.12225 -0.12219 -2.16789 D53 2.20492 0.00006 0.00000 -0.11490 -0.11524 2.08968 D54 2.13869 -0.00017 0.00000 -0.12122 -0.12097 2.01773 D55 0.04881 -0.00010 0.00000 -0.12877 -0.12873 -0.07992 D56 -1.98376 -0.00001 0.00000 -0.12142 -0.12178 -2.10554 D57 -2.11603 -0.00017 0.00000 -0.11777 -0.11646 -2.23249 D58 2.07727 -0.00010 0.00000 -0.12532 -0.12422 1.95305 D59 0.04470 -0.00001 0.00000 -0.11797 -0.11727 -0.07257 D60 -0.55639 -0.00006 0.00000 -0.08171 -0.08077 -0.63716 D61 1.63928 -0.00004 0.00000 -0.08103 -0.08160 1.55769 D62 -2.58431 -0.00015 0.00000 -0.08237 -0.08197 -2.66628 D63 -0.59271 0.00015 0.00000 0.07917 0.07963 -0.51309 D64 2.93809 0.00008 0.00000 0.08818 0.08804 3.02613 D65 1.16508 0.00023 0.00000 0.07777 0.07753 1.24261 D66 1.51519 -0.00005 0.00000 0.07960 0.08000 1.59520 D67 -1.23719 -0.00013 0.00000 0.08861 0.08841 -1.14877 D68 -3.01019 0.00003 0.00000 0.07820 0.07790 -2.93229 D69 -2.75243 0.00009 0.00000 0.08219 0.08297 -2.66946 D70 0.77838 0.00002 0.00000 0.09120 0.09138 0.86976 D71 -0.99463 0.00017 0.00000 0.08079 0.08087 -0.91376 D72 0.98444 0.00002 0.00000 0.04590 0.04611 1.03054 D73 -3.06640 -0.00005 0.00000 0.03896 0.03890 -3.02750 D74 -0.95773 0.00003 0.00000 0.03343 0.03404 -0.92370 D75 -1.12426 -0.00001 0.00000 0.03923 0.03954 -1.08472 D76 1.10809 -0.00008 0.00000 0.03229 0.03233 1.14042 D77 -3.06642 0.00000 0.00000 0.02676 0.02747 -3.03896 D78 3.10748 0.00000 0.00000 0.04671 0.04693 -3.12877 D79 -0.94336 -0.00007 0.00000 0.03978 0.03972 -0.90364 D80 1.16531 0.00001 0.00000 0.03425 0.03486 1.20017 D81 -0.51928 -0.00010 0.00000 0.05947 0.05804 -0.46124 D82 -0.40544 0.00008 0.00000 0.13261 0.13193 -0.27351 D83 0.02571 0.00004 0.00000 -0.05949 -0.05992 -0.03421 D84 1.78413 0.00006 0.00000 -0.02260 -0.02398 1.76015 D85 -1.84715 0.00023 0.00000 -0.02929 -0.02971 -1.87686 D86 -1.75529 0.00001 0.00000 -0.05012 -0.04993 -1.80522 D87 0.00314 0.00002 0.00000 -0.01323 -0.01400 -0.01086 D88 2.65504 0.00019 0.00000 -0.01992 -0.01972 2.63531 D89 1.87226 -0.00021 0.00000 -0.01662 -0.01718 1.85508 D90 -2.65250 -0.00020 0.00000 0.02026 0.01876 -2.63374 D91 -0.00060 -0.00003 0.00000 0.01357 0.01303 0.01243 D92 1.94392 -0.00008 0.00000 -0.00685 -0.00698 1.93694 D93 -1.20695 -0.00003 0.00000 -0.02892 -0.02856 -1.23551 D94 -1.51640 -0.00010 0.00000 -0.01751 -0.01715 -1.53355 D95 -0.01015 0.00007 0.00000 -0.01069 -0.01028 -0.02043 D96 3.12217 0.00013 0.00000 -0.03276 -0.03186 3.09031 D97 2.07824 -0.00025 0.00000 0.01252 0.01218 2.09042 D98 -2.69870 -0.00008 0.00000 0.01933 0.01905 -2.67965 D99 0.43362 -0.00003 0.00000 -0.00273 -0.00253 0.43109 D100 -1.22041 -0.00004 0.00000 -0.09205 -0.09276 -1.31317 D101 2.46925 -0.00021 0.00000 -0.07962 -0.08105 2.38820 D102 -1.94209 0.00018 0.00000 -0.01421 -0.01347 -1.95556 D103 1.21807 -0.00003 0.00000 -0.03112 -0.03088 1.18718 D104 0.01116 -0.00003 0.00000 -0.01224 -0.01185 -0.00069 D105 -3.11186 -0.00023 0.00000 -0.02915 -0.02927 -3.14113 D106 2.69888 0.00012 0.00000 -0.02604 -0.02544 2.67344 D107 -0.42415 -0.00009 0.00000 -0.04295 -0.04285 -0.46700 D108 -0.01752 0.00008 0.00000 0.00554 0.00541 -0.01211 D109 3.10937 0.00024 0.00000 0.01894 0.01920 3.12857 D110 1.20737 -0.00016 0.00000 -0.01623 -0.01669 1.19068 D111 0.01715 -0.00009 0.00000 0.00293 0.00276 0.01991 D112 -3.11711 -0.00014 0.00000 0.02039 0.01981 -3.09730 D113 0.20105 0.00001 0.00000 -0.02235 -0.02224 0.17880 D114 1.54341 -0.00024 0.00000 -0.03076 -0.03128 1.51212 D115 -1.60797 -0.00018 0.00000 -0.05399 -0.05391 -1.66188 Item Value Threshold Converged? Maximum Force 0.001334 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.200180 0.001800 NO RMS Displacement 0.046348 0.001200 NO Predicted change in Energy=-3.173505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898906 0.476987 -0.084060 2 6 0 -0.516901 0.362741 -1.418562 3 6 0 0.570149 -0.457213 -1.725143 4 6 0 1.704131 -0.562196 -0.764595 5 6 0 1.270743 -0.499836 0.689580 6 6 0 -0.190444 -0.250742 0.867087 7 1 0 -1.810329 1.027566 0.190808 8 1 0 -1.148048 0.784177 -2.215031 9 1 0 -0.568465 -0.310286 1.901187 10 1 0 0.795506 -0.704122 -2.775945 11 1 0 1.827170 0.334277 1.200637 12 1 0 1.567896 -1.446569 1.215036 13 1 0 2.404708 0.293277 -0.974455 14 1 0 2.284269 -1.503825 -0.952802 15 6 0 -0.756519 -2.207594 0.181769 16 6 0 -0.325505 -2.320694 -1.156531 17 1 0 -0.256754 -2.634863 1.055595 18 1 0 0.573557 -2.844524 -1.495349 19 6 0 -1.549552 -2.259578 -2.011692 20 6 0 -2.245982 -2.094689 0.150920 21 8 0 -2.686063 -2.113433 -1.188818 22 8 0 -3.119508 -2.021363 0.999865 23 8 0 -1.760859 -2.308316 -3.213454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392794 0.000000 3 C 2.392489 1.395706 0.000000 4 C 2.884238 2.493224 1.489829 0.000000 5 C 2.502015 2.895509 2.514664 1.518664 0.000000 6 C 1.391470 2.388960 2.709389 2.519683 1.492857 7 H 1.099719 2.169106 3.397369 3.973860 3.474872 8 H 2.167365 1.100144 2.175601 3.471514 3.991992 9 H 2.161063 3.387677 3.803721 3.512056 2.210566 10 H 3.392977 2.168663 1.102695 2.211622 3.503919 11 H 3.017003 3.515065 3.281272 2.163547 1.125404 12 H 3.387157 3.815209 3.258677 2.172467 1.122812 13 H 3.426430 2.955987 2.119522 1.125470 2.164236 14 H 3.848497 3.398169 2.151770 1.121895 2.175465 15 C 2.701465 3.037285 2.908642 3.107690 2.698908 16 C 3.050574 2.702983 2.144313 2.713918 3.044940 17 H 3.375616 3.895480 3.627455 3.384392 2.650576 18 H 3.897732 3.388443 2.398347 2.649759 3.279870 19 C 3.409969 2.880057 2.797099 3.875927 4.283413 20 C 2.912617 3.389979 3.759193 4.334754 3.898854 21 O 3.335370 3.299922 3.692374 4.675479 4.667803 22 O 3.513931 4.278587 4.846215 5.339474 4.656782 23 O 4.277146 3.450161 3.327950 4.588246 5.262593 6 7 8 9 10 6 C 0.000000 7 H 2.171510 0.000000 8 H 3.389324 2.507173 0.000000 9 H 1.102636 2.501494 4.298490 0.000000 10 H 3.801228 4.311699 2.511386 4.887851 0.000000 11 H 2.127033 3.838204 4.552045 2.577848 4.237429 12 H 2.154723 4.310776 4.911001 2.515150 4.132280 13 H 3.228320 4.434361 3.795008 4.180115 2.613370 14 H 3.317592 4.947880 4.313812 4.208073 2.485919 15 C 2.149272 3.402478 3.853394 2.567399 3.662961 16 C 2.897926 3.902675 3.381897 3.667480 2.548033 17 H 2.392481 4.071221 4.814690 2.493160 4.417659 18 H 3.590614 4.849652 4.080360 4.388967 2.504098 19 C 3.764301 3.965391 3.076849 4.480278 2.915960 20 C 2.852765 3.152754 3.884720 3.010247 4.444194 21 O 3.731551 3.540643 3.437259 4.157365 4.077555 22 O 3.425221 3.415331 4.700347 3.201247 5.596356 23 O 4.832249 4.766503 3.306947 5.619028 3.049566 11 12 13 14 15 11 H 0.000000 12 H 1.799678 0.000000 13 H 2.250834 2.919107 0.000000 14 H 2.867901 2.283853 1.801263 0.000000 15 C 3.764924 2.655129 4.193396 3.320984 0.000000 16 C 4.152002 3.158068 3.784185 2.742207 1.410536 17 H 3.630368 2.183303 4.447301 3.430700 1.093570 18 H 4.352547 3.207675 3.670183 2.240171 2.233273 19 C 5.333797 4.559741 4.819658 4.048530 2.332997 20 C 4.857196 4.012240 5.347688 4.700053 1.494054 21 O 5.663042 4.931469 5.635082 5.013135 2.368652 22 O 5.482607 4.727414 6.306541 5.769017 2.507524 23 O 6.272276 5.606669 5.397532 4.703277 3.542087 16 17 18 19 20 16 C 0.000000 17 H 2.235382 0.000000 18 H 1.094307 2.690853 0.000000 19 C 1.494432 3.349689 2.261938 0.000000 20 C 2.334254 2.251057 3.349963 2.277958 0.000000 21 O 2.369859 3.348256 3.354635 1.410722 1.410290 22 O 3.542047 2.928285 4.532374 3.404553 1.220300 23 O 2.508252 4.538034 2.947694 1.221171 3.405876 21 22 23 21 O 0.000000 22 O 2.233088 0.000000 23 O 2.234532 4.436251 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 -0.856426 0.718243 1.440233 2 6 0 -0.844711 -0.674502 1.440685 3 6 0 -1.299581 -1.337877 0.300062 4 6 0 -2.409195 -0.746733 -0.499248 5 6 0 -2.377055 0.770872 -0.545969 6 6 0 -1.299064 1.371506 0.294149 7 1 0 -0.411777 1.280778 2.274033 8 1 0 -0.349994 -1.225555 2.254264 9 1 0 -1.166250 2.462248 0.202230 10 1 0 -1.149681 -2.425573 0.198171 11 1 0 -3.363255 1.168184 -0.177070 12 1 0 -2.275239 1.115700 -1.609657 13 1 0 -3.377053 -1.077787 -0.029847 14 1 0 -2.400136 -1.163694 -1.540741 15 6 0 0.281221 0.722461 -1.010003 16 6 0 0.251678 -0.687625 -1.029917 17 1 0 -0.115601 1.384030 -1.785087 18 1 0 -0.182217 -1.305747 -1.821856 19 6 0 1.436960 -1.156053 -0.249526 20 6 0 1.493392 1.121145 -0.232899 21 8 0 2.155438 -0.037681 0.222881 22 8 0 2.019411 2.184713 0.052161 23 8 0 1.891138 -2.249682 0.048728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586694 0.8583213 0.6520009 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 468.7093630285 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.003157 0.001164 0.009539 Ang= 1.16 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) = -0.512714319409E-01 A.U. after 15 cycles NFock= 14 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 -0.000861773 0.004728357 -0.002625882 2 6 -0.000796752 0.001430588 -0.001146212 3 6 -0.001020523 -0.004339302 -0.000504610 4 6 0.001159715 0.000495235 -0.001910587 5 6 -0.000613019 0.000728530 0.002529043 6 6 0.002592941 -0.006433843 0.003662178 7 1 -0.001349097 -0.000953627 0.000073938 8 1 0.000117263 0.000093839 -0.000571780 9 1 0.000038010 -0.000598641 0.000066740 10 1 -0.000188261 0.000226788 0.000030991 11 1 -0.000330055 0.000439186 0.000541344 12 1 -0.000190311 0.000229408 0.000599512 13 1 0.000619091 0.000288052 -0.000517712 14 1 0.000196475 -0.000262271 -0.000126897 15 6 -0.003942990 0.003011454 0.002634892 16 6 -0.002400026 0.003451978 -0.004657988 17 1 -0.000575993 -0.000637715 -0.000213502 18 1 -0.001494457 -0.000137451 -0.000342203 19 6 0.000946616 -0.000626644 0.000739699 20 6 0.002057148 -0.001467141 -0.001071280 21 8 0.005104197 -0.000350811 0.001001312 22 8 0.000298701 0.000899909 0.000548742 23 8 0.000633100 -0.000215877 0.001260261 ------------------------------------------------------------------- Cartesian Forces: Max 0.006433843 RMS 0.001893901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005035334 RMS 0.000810412 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 15 16 20 21 22 24 25 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 --- -0.04861 0.00115 0.00280 0.00748 0.01077 Eigenvalues --- 0.01607 0.02015 0.02443 0.02819 0.02995 Eigenvalues --- 0.03002 0.03114 0.03287 0.03535 0.03732 Eigenvalues --- 0.04097 0.04397 0.04567 0.05121 0.05320 Eigenvalues --- 0.05569 0.05894 0.06149 0.06511 0.07090 Eigenvalues --- 0.07205 0.07418 0.08249 0.08748 0.08818 Eigenvalues --- 0.10033 0.10277 0.10621 0.10951 0.12539 Eigenvalues --- 0.13368 0.14769 0.15702 0.18107 0.22559 Eigenvalues --- 0.24064 0.24989 0.27099 0.30270 0.30760 Eigenvalues --- 0.31306 0.31439 0.31450 0.32238 0.32255 Eigenvalues --- 0.32685 0.32695 0.33034 0.33296 0.34022 Eigenvalues --- 0.34173 0.34897 0.40612 0.41765 0.45802 Eigenvalues --- 0.59066 0.87359 0.993061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 R4 D107 D90 1 0.45431 0.44448 0.21441 0.20435 -0.16241 D106 D97 D88 D98 D99 1 0.16230 -0.15364 0.15273 -0.15143 -0.14808 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02849 0.06096 -0.00355 -0.04861 2 R2 0.05205 -0.10497 -0.00046 0.00115 3 R3 -0.00468 -0.00193 -0.00037 0.00280 4 R4 0.18184 0.21441 0.00058 0.00748 5 R5 0.04791 -0.10829 -0.00035 0.01077 6 R6 -0.00247 -0.00252 -0.00028 0.01607 7 R7 0.01755 -0.03186 -0.00069 0.02015 8 R8 0.00635 -0.00608 0.00017 0.02443 9 R9 -0.23492 0.45431 -0.00028 0.02819 10 R10 0.00424 -0.00952 -0.00038 0.02995 11 R11 -0.00213 -0.00412 0.00012 0.03002 12 R12 -0.00141 0.00242 -0.00023 0.03114 13 R13 0.02076 -0.03043 -0.00004 0.03287 14 R14 -0.00248 0.00021 -0.00052 0.03535 15 R15 -0.00148 -0.00220 0.00017 0.03732 16 R16 0.00637 -0.00831 -0.00038 0.04097 17 R17 -0.25957 0.44448 0.00079 0.04397 18 R18 0.41833 0.05614 0.00015 0.04567 19 R19 0.16127 0.06630 0.00071 0.05121 20 R20 0.06295 -0.07204 -0.00052 0.05320 21 R21 0.01259 -0.00176 -0.00034 0.05569 22 R22 0.00400 0.00695 -0.00057 0.05894 23 R23 0.00828 -0.00727 0.00054 0.06149 24 R24 0.00178 0.02223 0.00027 0.06511 25 R25 -0.00074 0.02567 0.00022 0.07090 26 R26 0.00079 0.01076 0.00009 0.07205 27 R27 -0.00092 0.02737 0.00058 0.07418 28 R28 -0.00075 0.01080 -0.00013 0.08249 29 A1 -0.01513 0.02045 0.00037 0.08748 30 A2 0.03050 -0.01406 0.00111 0.08818 31 A3 0.00723 -0.01163 0.00032 0.10033 32 A4 -0.01351 -0.01035 -0.00086 0.10277 33 A5 -0.08471 0.04973 -0.00032 0.10621 34 A6 0.08199 -0.06388 0.00038 0.10951 35 A7 -0.01632 0.01839 0.00000 0.12539 36 A8 0.02447 -0.02153 -0.00038 0.13368 37 A9 -0.00499 -0.00050 -0.00016 0.14769 38 A10 -0.04083 0.01727 -0.00028 0.15702 39 A11 -0.01593 0.01691 0.00235 0.18107 40 A12 0.05458 -0.04184 0.00062 0.22559 41 A13 -0.00247 0.02006 -0.00079 0.24064 42 A14 0.05517 -0.03304 0.00086 0.24989 43 A15 0.03652 -0.05928 -0.00182 0.27099 44 A16 -0.01875 0.01513 -0.00013 0.30270 45 A17 0.00727 -0.00372 -0.00054 0.30760 46 A18 -0.00216 0.01125 0.00032 0.31306 47 A19 0.00312 -0.00804 -0.00018 0.31439 48 A20 0.01130 -0.01182 0.00037 0.31450 49 A21 0.00027 -0.00401 0.00131 0.32238 50 A22 -0.01063 0.01784 -0.00072 0.32255 51 A23 0.00160 0.00085 0.00011 0.32685 52 A24 0.00450 0.00316 -0.00006 0.32695 53 A25 0.00380 -0.01256 0.00115 0.33034 54 A26 -0.00300 0.00979 0.00248 0.33296 55 A27 0.00478 -0.02221 -0.00020 0.34022 56 A28 -0.03955 0.00531 -0.00154 0.34173 57 A29 -0.01594 0.03450 0.00716 0.34897 58 A30 0.07147 -0.02558 0.00150 0.40612 59 A31 -0.00038 0.01330 -0.00052 0.41765 60 A32 0.05241 -0.02973 -0.00566 0.45802 61 A33 0.01468 -0.07928 0.00103 0.59066 62 A34 -0.07299 0.06293 0.00049 0.87359 63 A35 -0.06029 0.03959 -0.00144 0.99306 64 A36 -0.01141 -0.02696 0.000001000.00000 65 A37 0.08369 -0.07856 0.000001000.00000 66 A38 0.08301 -0.04302 0.000001000.00000 67 A39 -0.04448 0.03601 0.000001000.00000 68 A40 -0.00854 0.02591 0.000001000.00000 69 A41 -0.02887 0.01685 0.000001000.00000 70 A42 0.01993 -0.01159 0.000001000.00000 71 A43 0.06425 -0.09462 0.000001000.00000 72 A44 0.07345 -0.03825 0.000001000.00000 73 A45 -0.04790 0.04255 0.000001000.00000 74 A46 -0.01018 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0.03883 0.000001000.00000 99 D12 0.05308 -0.06132 0.000001000.00000 100 D13 0.09880 -0.06838 0.000001000.00000 101 D14 -0.05538 0.08125 0.000001000.00000 102 D15 0.03448 -0.04986 0.000001000.00000 103 D16 0.01898 -0.01622 0.000001000.00000 104 D17 -0.02805 0.00447 0.000001000.00000 105 D18 0.01606 -0.02433 0.000001000.00000 106 D19 0.02064 -0.01066 0.000001000.00000 107 D20 0.00393 0.01047 0.000001000.00000 108 D21 0.03359 -0.04860 0.000001000.00000 109 D22 0.03816 -0.03494 0.000001000.00000 110 D23 0.02145 -0.01380 0.000001000.00000 111 D24 0.06263 -0.05150 0.000001000.00000 112 D25 0.06720 -0.03783 0.000001000.00000 113 D26 0.05050 -0.01669 0.000001000.00000 114 D27 -0.13293 0.10851 0.000001000.00000 115 D28 0.02814 -0.04315 0.000001000.00000 116 D29 -0.04504 0.04878 0.000001000.00000 117 D30 -0.15751 0.13624 0.000001000.00000 118 D31 0.00356 -0.01543 0.000001000.00000 119 D32 -0.06962 0.07651 0.000001000.00000 120 D33 0.14436 -0.09257 0.000001000.00000 121 D34 0.14707 -0.08931 0.000001000.00000 122 D35 0.14382 -0.08838 0.000001000.00000 123 D36 -0.01361 0.05292 0.000001000.00000 124 D37 -0.01090 0.05618 0.000001000.00000 125 D38 -0.01415 0.05711 0.000001000.00000 126 D39 0.05609 -0.02760 0.000001000.00000 127 D40 0.05880 -0.02434 0.000001000.00000 128 D41 0.05554 -0.02341 0.000001000.00000 129 D42 0.01035 -0.00124 0.000001000.00000 130 D43 0.03130 -0.00616 0.000001000.00000 131 D44 0.03512 -0.00985 0.000001000.00000 132 D45 -0.01082 0.00248 0.000001000.00000 133 D46 0.01014 -0.00243 0.000001000.00000 134 D47 0.01396 -0.00613 0.000001000.00000 135 D48 0.00444 0.00595 0.000001000.00000 136 D49 0.02540 0.00103 0.000001000.00000 137 D50 0.02922 -0.00267 0.000001000.00000 138 D51 -0.02396 -0.00162 0.000001000.00000 139 D52 -0.02300 0.00213 0.000001000.00000 140 D53 -0.03215 0.02653 0.000001000.00000 141 D54 -0.02463 -0.00219 0.000001000.00000 142 D55 -0.02367 0.00156 0.000001000.00000 143 D56 -0.03282 0.02596 0.000001000.00000 144 D57 -0.01610 -0.01837 0.000001000.00000 145 D58 -0.01514 -0.01462 0.000001000.00000 146 D59 -0.02429 0.00978 0.000001000.00000 147 D60 -0.01029 -0.02732 0.000001000.00000 148 D61 -0.02779 -0.00834 0.000001000.00000 149 D62 -0.01793 -0.02646 0.000001000.00000 150 D63 -0.10816 0.08558 0.000001000.00000 151 D64 0.04371 -0.06371 0.000001000.00000 152 D65 0.00034 0.03851 0.000001000.00000 153 D66 -0.11023 0.08919 0.000001000.00000 154 D67 0.04163 -0.06010 0.000001000.00000 155 D68 -0.00173 0.04212 0.000001000.00000 156 D69 -0.10400 0.06091 0.000001000.00000 157 D70 0.04786 -0.08838 0.000001000.00000 158 D71 0.00450 0.01384 0.000001000.00000 159 D72 -0.01605 -0.00022 0.000001000.00000 160 D73 -0.03465 0.00311 0.000001000.00000 161 D74 -0.03720 -0.00159 0.000001000.00000 162 D75 0.00335 0.00392 0.000001000.00000 163 D76 -0.01525 0.00724 0.000001000.00000 164 D77 -0.01780 0.00255 0.000001000.00000 165 D78 -0.00995 0.00935 0.000001000.00000 166 D79 -0.02854 0.01267 0.000001000.00000 167 D80 -0.03110 0.00798 0.000001000.00000 168 D81 0.05892 -0.02866 0.000001000.00000 169 D82 0.09952 -0.07636 0.000001000.00000 170 D83 0.00173 0.00035 0.000001000.00000 171 D84 0.07937 -0.11350 0.000001000.00000 172 D85 -0.08479 0.04411 0.000001000.00000 173 D86 -0.07894 0.10898 0.000001000.00000 174 D87 -0.00131 -0.00488 0.000001000.00000 175 D88 -0.16547 0.15273 0.000001000.00000 176 D89 0.08696 -0.04856 0.000001000.00000 177 D90 0.16460 -0.16241 0.000001000.00000 178 D91 0.00044 -0.00480 0.000001000.00000 179 D92 0.02315 -0.03682 0.000001000.00000 180 D93 0.02397 -0.03347 0.000001000.00000 181 D94 -0.00226 -0.00058 0.000001000.00000 182 D95 0.00447 0.00163 0.000001000.00000 183 D96 0.00529 0.00498 0.000001000.00000 184 D97 0.15806 -0.15364 0.000001000.00000 185 D98 0.16478 -0.15143 0.000001000.00000 186 D99 0.16560 -0.14808 0.000001000.00000 187 D100 -0.10346 0.07513 0.000001000.00000 188 D101 0.08087 -0.10064 0.000001000.00000 189 D102 -0.05249 0.03142 0.000001000.00000 190 D103 -0.04486 0.07348 0.000001000.00000 191 D104 -0.00524 0.00675 0.000001000.00000 192 D105 0.00239 0.04880 0.000001000.00000 193 D106 -0.16954 0.16230 0.000001000.00000 194 D107 -0.16191 0.20435 0.000001000.00000 195 D108 0.00795 -0.00562 0.000001000.00000 196 D109 0.00192 -0.03887 0.000001000.00000 197 D110 -0.07294 0.02845 0.000001000.00000 198 D111 -0.00750 0.00221 0.000001000.00000 199 D112 -0.00839 -0.00116 0.000001000.00000 200 D113 -0.02596 0.00296 0.000001000.00000 201 D114 -0.08585 0.03064 0.000001000.00000 202 D115 -0.08480 0.03412 0.000001000.00000 RFO step: Lambda0=2.580272398D-04 Lambda=-6.53090339D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01800592 RMS(Int)= 0.00028055 Iteration 2 RMS(Cart)= 0.00027179 RMS(Int)= 0.00011406 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63200 0.00127 0.00000 0.00896 0.00906 2.64106 R2 2.62950 0.00504 0.00000 0.00392 0.00384 2.63334 R3 2.07817 0.00050 0.00000 0.00179 0.00184 2.08001 R4 5.50405 -0.00066 0.00000 -0.01216 -0.01214 5.49191 R5 2.63750 0.00113 0.00000 -0.00674 -0.00669 2.63081 R6 2.07897 0.00038 0.00000 0.00075 0.00075 2.07972 R7 2.81537 0.00130 0.00000 0.00156 0.00143 2.81680 R8 2.08379 -0.00012 0.00000 -0.00092 -0.00092 2.08287 R9 4.05216 -0.00154 0.00000 0.03754 0.03735 4.08951 R10 2.86986 0.00381 0.00000 0.00975 0.00976 2.87962 R11 2.12683 0.00070 0.00000 0.00147 0.00147 2.12830 R12 2.12007 0.00021 0.00000 0.00084 0.00092 2.12099 R13 2.82109 -0.00069 0.00000 -0.00465 -0.00461 2.81648 R14 2.12671 0.00041 0.00000 0.00140 0.00140 2.12811 R15 2.12181 0.00004 0.00000 -0.00054 -0.00054 2.12126 R16 2.08368 0.00008 0.00000 -0.00044 -0.00044 2.08324 R17 4.06154 -0.00140 0.00000 0.02547 0.02544 4.08697 R18 6.45404 -0.00024 0.00000 -0.12986 -0.12978 6.32426 R19 4.23331 0.00033 0.00000 -0.00926 -0.00910 4.22421 R20 2.66553 0.00239 0.00000 -0.00243 -0.00251 2.66302 R21 2.06655 -0.00018 0.00000 -0.00078 -0.00078 2.06577 R22 2.82335 -0.00383 0.00000 -0.00953 -0.00947 2.81388 R23 2.06794 -0.00086 0.00000 -0.00289 -0.00291 2.06503 R24 2.82407 -0.00447 0.00000 -0.01094 -0.01097 2.81310 R25 2.66588 -0.00200 0.00000 -0.00286 -0.00290 2.66298 R26 2.30768 -0.00134 0.00000 -0.00081 -0.00081 2.30687 R27 2.66506 -0.00179 0.00000 -0.00194 -0.00193 2.66313 R28 2.30603 0.00031 0.00000 0.00082 0.00068 2.30672 A1 2.06281 0.00003 0.00000 0.00146 0.00134 2.06416 A2 2.10350 -0.00009 0.00000 -0.00376 -0.00367 2.09983 A3 1.70291 -0.00013 0.00000 0.01314 0.01300 1.71591 A4 2.10942 -0.00005 0.00000 -0.00180 -0.00235 2.10707 A5 1.28550 -0.00095 0.00000 -0.00198 -0.00198 1.28352 A6 1.60938 0.00031 0.00000 -0.04028 -0.04022 1.56916 A7 2.06266 -0.00020 0.00000 0.00005 -0.00003 2.06263 A8 2.10006 0.00057 0.00000 0.00065 0.00068 2.10074 A9 2.10929 -0.00042 0.00000 -0.00192 -0.00190 2.10739 A10 2.08587 0.00006 0.00000 0.00442 0.00438 2.09025 A11 2.09444 -0.00030 0.00000 -0.00006 -0.00010 2.09434 A12 1.69812 0.00007 0.00000 -0.00607 -0.00604 1.69208 A13 2.02981 0.00012 0.00000 0.00124 0.00124 2.03105 A14 1.65662 0.00017 0.00000 -0.00134 -0.00146 1.65516 A15 1.71476 0.00006 0.00000 -0.00629 -0.00626 1.70850 A16 1.97932 0.00022 0.00000 0.00275 0.00252 1.98184 A17 1.87550 -0.00011 0.00000 -0.00096 -0.00089 1.87461 A18 1.92259 -0.00038 0.00000 -0.00129 -0.00138 1.92121 A19 1.90178 0.00036 0.00000 0.00200 0.00204 1.90382 A20 1.92055 -0.00008 0.00000 -0.00122 -0.00102 1.91954 A21 1.85960 0.00000 0.00000 -0.00147 -0.00147 1.85813 A22 1.98234 -0.00031 0.00000 -0.00026 -0.00063 1.98172 A23 1.90092 0.00071 0.00000 0.00378 0.00384 1.90477 A24 1.91555 0.00027 0.00000 0.00348 0.00363 1.91917 A25 1.88207 -0.00019 0.00000 -0.00579 -0.00562 1.87645 A26 1.92206 -0.00034 0.00000 -0.00169 -0.00163 1.92042 A27 1.85623 -0.00013 0.00000 0.00043 0.00035 1.85658 A28 2.09940 -0.00035 0.00000 -0.00530 -0.00529 2.09412 A29 2.08835 0.00038 0.00000 0.00599 0.00583 2.09418 A30 1.69523 -0.00066 0.00000 -0.00423 -0.00425 1.69098 A31 2.02424 -0.00004 0.00000 0.00385 0.00397 2.02821 A32 1.63881 0.00080 0.00000 0.01331 0.01327 1.65208 A33 1.73106 -0.00010 0.00000 -0.02064 -0.02061 1.71045 A34 1.50070 -0.00031 0.00000 0.03728 0.03723 1.53792 A35 1.71940 -0.00039 0.00000 0.01597 0.01570 1.73510 A36 1.87031 0.00022 0.00000 0.00300 0.00293 1.87324 A37 1.55137 -0.00052 0.00000 -0.00639 -0.00638 1.54499 A38 1.77251 0.00085 0.00000 -0.01464 -0.01459 1.75792 A39 2.19835 0.00032 0.00000 0.00378 0.00371 2.20206 A40 1.86617 -0.00042 0.00000 0.00113 0.00107 1.86724 A41 2.09627 -0.00012 0.00000 0.00429 0.00427 2.10054 A42 1.88551 0.00037 0.00000 -0.00403 -0.00411 1.88140 A43 1.56152 -0.00005 0.00000 -0.01499 -0.01493 1.54660 A44 1.72626 0.00015 0.00000 0.01260 0.01259 1.73885 A45 2.19345 -0.00013 0.00000 0.00748 0.00730 2.20075 A46 1.86436 0.00037 0.00000 0.00413 0.00418 1.86854 A47 2.11220 -0.00049 0.00000 -0.00781 -0.00769 2.10451 A48 1.83997 0.00029 0.00000 -0.00234 -0.00283 1.83714 A49 1.90744 -0.00096 0.00000 -0.00605 -0.00610 1.90134 A50 2.35073 -0.00001 0.00000 0.00174 0.00174 2.35247 A51 2.02502 0.00098 0.00000 0.00430 0.00430 2.02932 A52 1.16725 0.00057 0.00000 0.00972 0.00970 1.17695 A53 1.65030 -0.00090 0.00000 -0.00030 -0.00024 1.65005 A54 1.91149 -0.00017 0.00000 -0.02044 -0.02045 1.89104 A55 1.90678 -0.00082 0.00000 -0.00499 -0.00503 1.90175 A56 2.35154 -0.00017 0.00000 0.00067 0.00083 2.35237 A57 2.02451 0.00099 0.00000 0.00467 0.00447 2.02898 A58 1.87979 0.00184 0.00000 0.00602 0.00603 1.88582 A59 1.17499 0.00017 0.00000 0.01446 0.01415 1.18914 D1 -0.01916 -0.00010 0.00000 0.01099 0.01098 -0.00817 D2 2.96378 -0.00046 0.00000 0.00222 0.00223 2.96601 D3 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-0.02507 -1.17748 D40 3.02786 -0.00004 0.00000 -0.02860 -0.02858 2.99928 D41 1.00872 0.00022 0.00000 -0.02564 -0.02562 0.98310 D42 -0.97048 -0.00044 0.00000 -0.01929 -0.01927 -0.98974 D43 3.08544 -0.00037 0.00000 -0.02035 -0.02028 3.06517 D44 0.96757 0.00013 0.00000 -0.01081 -0.01076 0.95680 D45 1.13489 -0.00033 0.00000 -0.01610 -0.01613 1.11876 D46 -1.09238 -0.00026 0.00000 -0.01716 -0.01714 -1.10952 D47 3.07293 0.00024 0.00000 -0.00763 -0.00762 3.06531 D48 -3.09746 -0.00016 0.00000 -0.01620 -0.01622 -3.11368 D49 0.95846 -0.00009 0.00000 -0.01725 -0.01723 0.94123 D50 -1.15942 0.00041 0.00000 -0.00772 -0.00771 -1.16713 D51 -0.07024 0.00014 0.00000 0.04417 0.04422 -0.02602 D52 -2.16789 0.00008 0.00000 0.04903 0.04906 -2.11883 D53 2.08968 -0.00031 0.00000 0.04444 0.04440 2.13408 D54 2.01773 0.00039 0.00000 0.04611 0.04613 2.06386 D55 -0.07992 0.00033 0.00000 0.05097 0.05098 -0.02894 D56 -2.10554 -0.00007 0.00000 0.04637 0.04632 -2.05922 D57 -2.23249 0.00055 0.00000 0.04480 0.04497 -2.18752 D58 1.95305 0.00049 0.00000 0.04966 0.04981 2.00286 D59 -0.07257 0.00009 0.00000 0.04506 0.04515 -0.02742 D60 -0.63716 0.00018 0.00000 0.02650 0.02658 -0.61058 D61 1.55769 0.00012 0.00000 0.02823 0.02810 1.58578 D62 -2.66628 0.00050 0.00000 0.02912 0.02915 -2.63713 D63 -0.51309 -0.00034 0.00000 -0.03130 -0.03122 -0.54431 D64 3.02613 -0.00039 0.00000 -0.04487 -0.04484 2.98129 D65 1.24261 -0.00069 0.00000 -0.02913 -0.02915 1.21346 D66 1.59520 0.00023 0.00000 -0.03075 -0.03069 1.56450 D67 -1.14877 0.00017 0.00000 -0.04431 -0.04431 -1.19308 D68 -2.93229 -0.00012 0.00000 -0.02857 -0.02862 -2.96092 D69 -2.66946 -0.00021 0.00000 -0.03438 -0.03427 -2.70373 D70 0.86976 -0.00026 0.00000 -0.04795 -0.04789 0.82187 D71 -0.91376 -0.00055 0.00000 -0.03221 -0.03220 -0.94596 D72 1.03054 -0.00021 0.00000 -0.01518 -0.01512 1.01542 D73 -3.02750 -0.00002 0.00000 -0.01290 -0.01293 -3.04044 D74 -0.92370 -0.00018 0.00000 -0.01138 -0.01125 -0.93495 D75 -1.08472 0.00009 0.00000 -0.01161 -0.01155 -1.09627 D76 1.14042 0.00029 0.00000 -0.00933 -0.00936 1.13106 D77 -3.03896 0.00012 0.00000 -0.00781 -0.00768 -3.04663 D78 -3.12877 -0.00002 0.00000 -0.01516 -0.01505 3.13937 D79 -0.90364 0.00017 0.00000 -0.01287 -0.01285 -0.91649 D80 1.20017 0.00001 0.00000 -0.01135 -0.01117 1.18900 D81 -0.46124 0.00009 0.00000 -0.02481 -0.02521 -0.48645 D82 -0.27351 0.00003 0.00000 -0.04881 -0.04901 -0.32252 D83 -0.03421 -0.00043 0.00000 0.01849 0.01839 -0.01581 D84 1.76015 -0.00026 0.00000 -0.00096 -0.00119 1.75896 D85 -1.87686 -0.00090 0.00000 0.00418 0.00410 -1.87276 D86 -1.80522 -0.00006 0.00000 0.02275 0.02275 -1.78247 D87 -0.01086 0.00010 0.00000 0.00330 0.00317 -0.00769 D88 2.63531 -0.00053 0.00000 0.00844 0.00846 2.64377 D89 1.85508 0.00044 0.00000 0.00371 0.00362 1.85870 D90 -2.63374 0.00061 0.00000 -0.01573 -0.01596 -2.64971 D91 0.01243 -0.00003 0.00000 -0.01060 -0.01068 0.00175 D92 1.93694 0.00046 0.00000 0.00944 0.00939 1.94632 D93 -1.23551 0.00055 0.00000 0.02445 0.02446 -1.21105 D94 -1.53355 0.00046 0.00000 0.00625 0.00625 -1.52730 D95 -0.02043 0.00001 0.00000 0.01178 0.01178 -0.00865 D96 3.09031 0.00011 0.00000 0.02678 0.02685 3.11716 D97 2.09042 0.00077 0.00000 -0.01135 -0.01142 2.07900 D98 -2.67965 0.00032 0.00000 -0.00582 -0.00590 -2.68554 D99 0.43109 0.00041 0.00000 0.00918 0.00918 0.44027 D100 -1.31317 -0.00003 0.00000 0.03648 0.03644 -1.27673 D101 2.38820 0.00046 0.00000 0.02679 0.02671 2.41491 D102 -1.95556 -0.00050 0.00000 0.00461 0.00462 -1.95094 D103 1.18718 -0.00017 0.00000 0.01534 0.01534 1.20252 D104 -0.00069 0.00006 0.00000 0.00634 0.00638 0.00569 D105 -3.14113 0.00039 0.00000 0.01707 0.01709 -3.12404 D106 2.67344 -0.00043 0.00000 0.01623 0.01620 2.68964 D107 -0.46700 -0.00010 0.00000 0.02695 0.02692 -0.44008 D108 -0.01211 -0.00007 0.00000 0.00100 0.00098 -0.01113 D109 3.12857 -0.00033 0.00000 -0.00749 -0.00750 3.12107 D110 1.19068 0.00040 0.00000 0.00284 0.00281 1.19349 D111 0.01991 0.00006 0.00000 -0.00767 -0.00768 0.01223 D112 -3.09730 0.00000 0.00000 -0.01949 -0.01958 -3.11688 D113 0.17880 0.00002 0.00000 0.00874 0.00873 0.18754 D114 1.51212 0.00064 0.00000 0.00348 0.00337 1.51550 D115 -1.66188 0.00071 0.00000 0.01911 0.01914 -1.64274 Item Value Threshold Converged? Maximum Force 0.005035 0.000450 NO RMS Force 0.000810 0.000300 NO Maximum Displacement 0.080486 0.001800 NO RMS Displacement 0.017972 0.001200 NO Predicted change in Energy=-2.265134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898213 0.473001 -0.083712 2 6 0 -0.504072 0.370330 -1.420633 3 6 0 0.581854 -0.445882 -1.725085 4 6 0 1.709198 -0.568907 -0.757712 5 6 0 1.273172 -0.481129 0.699760 6 6 0 -0.189914 -0.254308 0.870851 7 1 0 -1.835571 0.985490 0.181309 8 1 0 -1.132063 0.792508 -2.219745 9 1 0 -0.578880 -0.339640 1.898816 10 1 0 0.808734 -0.692241 -2.775177 11 1 0 1.809236 0.376868 1.194411 12 1 0 1.585395 -1.408586 1.249669 13 1 0 2.433307 0.265560 -0.976274 14 1 0 2.265724 -1.527432 -0.934485 15 6 0 -0.755546 -2.220852 0.170725 16 6 0 -0.339190 -2.324325 -1.171588 17 1 0 -0.245218 -2.645756 1.039064 18 1 0 0.555957 -2.838423 -1.530141 19 6 0 -1.564086 -2.259114 -2.015029 20 6 0 -2.239121 -2.094054 0.157433 21 8 0 -2.688246 -2.111240 -1.178244 22 8 0 -3.101593 -1.997929 1.015872 23 8 0 -1.786573 -2.314755 -3.214037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397586 0.000000 3 C 2.393543 1.392167 0.000000 4 C 2.887636 2.494032 1.490587 0.000000 5 C 2.497819 2.894762 2.521713 1.523827 0.000000 6 C 1.393504 2.395781 2.714997 2.521471 1.490416 7 H 1.100691 2.171988 3.395159 3.982875 3.476211 8 H 2.172420 1.100540 2.171592 3.473292 3.991343 9 H 2.166281 3.395349 3.806737 3.513546 2.210848 10 H 3.393441 2.165018 1.102207 2.212738 3.512187 11 H 2.995517 3.491403 3.272132 2.171471 1.126146 12 H 3.389186 3.828960 3.283757 2.179442 1.122524 13 H 3.455246 2.972646 2.120082 1.126250 2.170841 14 H 3.838755 3.392581 2.151794 1.122381 2.179602 15 C 2.709600 3.051210 2.921173 3.109000 2.724373 16 C 3.053033 2.711158 2.164076 2.729226 3.082049 17 H 3.378413 3.900499 3.628225 3.370675 2.665754 18 H 3.895163 3.381087 2.400609 2.660322 3.323205 19 C 3.411425 2.896707 2.824346 3.892561 4.310607 20 C 2.906193 3.402040 3.770708 4.330448 3.902799 21 O 3.328742 3.314749 3.710257 4.679012 4.677284 22 O 3.488476 4.276953 4.846594 5.322726 4.641031 23 O 4.284822 3.474304 3.364389 4.615402 5.295472 6 7 8 9 10 6 C 0.000000 7 H 2.172729 0.000000 8 H 3.396359 2.509427 0.000000 9 H 1.102401 2.507005 4.307008 0.000000 10 H 3.805601 4.306732 2.505929 4.888355 0.000000 11 H 2.121244 3.831634 4.525535 2.590882 4.231032 12 H 2.151182 4.309989 4.926077 2.499625 4.161219 13 H 3.250142 4.481252 3.812579 4.207812 2.606275 14 H 3.303065 4.937650 4.310333 4.186909 2.491688 15 C 2.162732 3.383370 3.864771 2.560560 3.669055 16 C 2.911840 3.876127 3.382592 3.663851 2.559868 17 H 2.397995 4.055973 4.819543 2.483682 4.413102 18 H 3.605376 4.823979 4.063081 4.391983 2.494015 19 C 3.773049 3.927474 3.088843 4.469137 2.943330 20 C 2.844799 3.105964 3.899846 2.977714 4.455861 21 O 3.726748 3.487861 3.455168 4.129926 4.097881 22 O 3.396928 3.346654 4.704764 3.145408 5.600672 23 O 4.845727 4.735228 3.327474 5.612563 3.092050 11 12 13 14 15 11 H 0.000000 12 H 1.800280 0.000000 13 H 2.261356 2.911451 0.000000 14 H 2.892566 2.290742 1.801291 0.000000 15 C 3.791331 2.702573 4.203169 3.290956 0.000000 16 C 4.184511 3.225692 3.798998 2.734379 1.409207 17 H 3.658029 2.219479 4.439803 3.383840 1.093157 18 H 4.396817 3.291128 3.669595 2.235354 2.234810 19 C 5.350534 4.615288 4.840675 4.046032 2.330820 20 C 4.854892 4.036058 5.355805 4.669793 1.489043 21 O 5.661053 4.965128 5.649803 4.994203 2.359462 22 O 5.457819 4.729677 6.302947 5.730039 2.503578 23 O 6.293576 5.667097 5.428904 4.715649 3.539555 16 17 18 19 20 16 C 0.000000 17 H 2.235874 0.000000 18 H 1.092769 2.698113 0.000000 19 C 1.488629 3.349088 2.250621 0.000000 20 C 2.330034 2.248844 3.348798 2.280900 0.000000 21 O 2.358710 3.342237 3.343273 1.409188 1.409270 22 O 3.538698 2.929009 4.535006 3.408592 1.220662 23 O 2.503319 4.535880 2.932095 1.220744 3.408858 21 22 23 21 O 0.000000 22 O 2.235584 0.000000 23 O 2.235819 4.440921 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 -0.858694 0.709501 1.435630 2 6 0 -0.852589 -0.688064 1.440436 3 6 0 -1.304322 -1.351406 0.302876 4 6 0 -2.405229 -0.760585 -0.510011 5 6 0 -2.394697 0.763027 -0.533363 6 6 0 -1.306913 1.363558 0.289697 7 1 0 -0.375178 1.269938 2.250273 8 1 0 -0.356330 -1.239416 2.253409 9 1 0 -1.158583 2.450623 0.182102 10 1 0 -1.148508 -2.437688 0.200052 11 1 0 -3.374558 1.145169 -0.130814 12 1 0 -2.322939 1.129559 -1.591930 13 1 0 -3.378366 -1.115304 -0.067723 14 1 0 -2.367667 -1.160495 -1.558056 15 6 0 0.285243 0.711311 -1.020655 16 6 0 0.274141 -0.697844 -1.025483 17 1 0 -0.125245 1.362370 -1.796937 18 1 0 -0.152731 -1.335595 -1.803428 19 6 0 1.458999 -1.146586 -0.243972 20 6 0 1.479145 1.134216 -0.237714 21 8 0 2.155397 -0.013568 0.221978 22 8 0 1.975171 2.208895 0.060681 23 8 0 1.933133 -2.231819 0.052141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2565022 0.8562268 0.6498570 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 468.4361782275 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000029 0.000560 -0.004876 Ang= 0.56 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) = -0.514799091687E-01 A.U. after 14 cycles NFock= 13 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 0.000130660 -0.000177272 0.000273919 2 6 -0.000657198 0.000343297 0.000650272 3 6 0.000706684 -0.000460864 0.000056070 4 6 -0.000015419 -0.000092862 0.000406659 5 6 0.000270873 -0.000038544 -0.000486088 6 6 -0.000456690 0.000314764 -0.000489900 7 1 -0.000052039 -0.000242890 -0.000029598 8 1 -0.000096773 0.000066907 0.000030449 9 1 -0.000021740 0.000087455 -0.000053305 10 1 0.000139859 -0.000006362 -0.000064064 11 1 -0.000032546 0.000012621 -0.000210610 12 1 0.000102848 0.000008391 -0.000062708 13 1 -0.000029138 -0.000081397 0.000058780 14 1 -0.000021374 0.000023958 0.000146610 15 6 0.000504075 -0.000142754 -0.000745466 16 6 0.000004620 0.000146687 0.000765075 17 1 0.000058469 0.000057902 -0.000125932 18 1 0.000067778 -0.000020526 -0.000031564 19 6 -0.000311985 -0.000134809 0.000298667 20 6 -0.000131282 -0.000010588 -0.000403133 21 8 -0.000421846 0.000045344 -0.000069148 22 8 0.000289205 0.000180573 -0.000407863 23 8 -0.000027043 0.000120968 0.000492876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765075 RMS 0.000285538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000986780 RMS 0.000155792 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 14 15 16 17 19 20 21 22 24 25 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 --- -0.04903 0.00063 0.00277 0.00649 0.00958 Eigenvalues --- 0.01588 0.01967 0.02409 0.02804 0.02982 Eigenvalues --- 0.03007 0.03088 0.03275 0.03525 0.03732 Eigenvalues --- 0.04070 0.04377 0.04567 0.05090 0.05315 Eigenvalues --- 0.05574 0.05897 0.06173 0.06538 0.07122 Eigenvalues --- 0.07242 0.07427 0.08277 0.08721 0.08807 Eigenvalues --- 0.10081 0.10275 0.10657 0.10935 0.12581 Eigenvalues --- 0.13321 0.14725 0.15667 0.18148 0.22556 Eigenvalues --- 0.24066 0.24992 0.27128 0.30251 0.30774 Eigenvalues --- 0.31307 0.31440 0.31450 0.32180 0.32221 Eigenvalues --- 0.32685 0.32696 0.33063 0.33299 0.34021 Eigenvalues --- 0.34168 0.35043 0.40629 0.41786 0.45994 Eigenvalues --- 0.59603 0.87487 0.994091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 R4 D107 D90 1 0.45637 0.44963 0.21198 0.20288 -0.16451 D106 D88 D97 D98 D99 1 0.16013 0.15362 -0.15358 -0.14957 -0.14505 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02898 0.06017 -0.00003 -0.04903 2 R2 0.04939 -0.10633 -0.00030 0.00063 3 R3 -0.00502 -0.00256 -0.00001 0.00277 4 R4 0.19209 0.21198 0.00004 0.00649 5 R5 0.04656 -0.10701 -0.00005 0.00958 6 R6 -0.00239 -0.00241 0.00004 0.01588 7 R7 0.01691 -0.03261 -0.00002 0.01967 8 R8 0.00611 -0.00587 -0.00009 0.02409 9 R9 -0.22476 0.45637 -0.00003 0.02804 10 R10 0.00299 -0.01139 -0.00001 0.02982 11 R11 -0.00213 -0.00448 0.00004 0.03007 12 R12 -0.00171 0.00187 -0.00004 0.03088 13 R13 0.01974 -0.03043 0.00005 0.03275 14 R14 -0.00249 -0.00086 -0.00002 0.03525 15 R15 -0.00133 -0.00219 -0.00005 0.03732 16 R16 0.00607 -0.00839 0.00005 0.04070 17 R17 -0.25008 0.44963 -0.00006 0.04377 18 R18 0.43897 0.04693 0.00003 0.04567 19 R19 0.16318 0.06033 0.00004 0.05090 20 R20 0.06094 -0.07560 0.00007 0.05315 21 R21 0.01213 -0.00270 0.00004 0.05574 22 R22 0.00390 0.00653 0.00001 0.05897 23 R23 0.00813 -0.00753 -0.00008 0.06173 24 R24 0.00286 0.02024 -0.00004 0.06538 25 R25 0.00014 0.02356 -0.00003 0.07122 26 R26 0.00100 0.00980 -0.00001 0.07242 27 R27 -0.00076 0.02506 -0.00009 0.07427 28 R28 -0.00044 0.00982 0.00002 0.08277 29 A1 -0.01458 0.02045 0.00004 0.08721 30 A2 0.02996 -0.01440 -0.00019 0.08807 31 A3 0.00555 -0.01328 -0.00002 0.10081 32 A4 -0.01277 -0.01065 -0.00005 0.10275 33 A5 -0.08333 0.05221 -0.00010 0.10657 34 A6 0.08437 -0.06297 -0.00004 0.10935 35 A7 -0.01627 0.01793 -0.00012 0.12581 36 A8 0.02364 -0.02191 0.00013 0.13321 37 A9 -0.00435 0.00049 -0.00014 0.14725 38 A10 -0.03961 0.01668 0.00010 0.15667 39 A11 -0.01423 0.01694 -0.00059 0.18148 40 A12 0.05421 -0.04021 -0.00022 0.22556 41 A13 -0.00162 0.01886 0.00030 0.24066 42 A14 0.05420 -0.03488 -0.00022 0.24992 43 A15 0.03381 -0.05988 0.00024 0.27128 44 A16 -0.01819 0.01491 -0.00003 0.30251 45 A17 0.00673 -0.00442 -0.00014 0.30774 46 A18 -0.00137 0.01170 -0.00011 0.31307 47 A19 0.00251 -0.00752 -0.00001 0.31440 48 A20 0.01104 -0.01322 -0.00010 0.31450 49 A21 0.00030 -0.00250 -0.00009 0.32180 50 A22 -0.01039 0.01803 -0.00013 0.32221 51 A23 0.00086 0.00054 -0.00013 0.32685 52 A24 0.00423 0.00207 -0.00008 0.32696 53 A25 0.00445 -0.01161 -0.00056 0.33063 54 A26 -0.00250 0.00938 -0.00037 0.33299 55 A27 0.00433 -0.02147 -0.00006 0.34021 56 A28 -0.03831 0.00645 -0.00007 0.34168 57 A29 -0.01426 0.03271 -0.00132 0.35043 58 A30 0.07219 -0.02648 -0.00077 0.40629 59 A31 0.00013 0.01281 -0.00006 0.41786 60 A32 0.04943 -0.02869 -0.00046 0.45994 61 A33 0.01289 -0.08037 -0.00064 0.59603 62 A34 -0.07510 0.06361 -0.00038 0.87487 63 A35 -0.06227 0.04239 -0.00064 0.99409 64 A36 -0.01370 -0.02822 0.000001000.00000 65 A37 0.08164 -0.07683 0.000001000.00000 66 A38 0.08391 -0.04255 0.000001000.00000 67 A39 -0.04226 0.03355 0.000001000.00000 68 A40 -0.00743 0.02543 0.000001000.00000 69 A41 -0.02745 0.01650 0.000001000.00000 70 A42 0.02071 -0.01016 0.000001000.00000 71 A43 0.06152 -0.09210 0.000001000.00000 72 A44 0.07075 -0.04377 0.000001000.00000 73 A45 -0.04557 0.04138 0.000001000.00000 74 A46 -0.01128 0.00942 0.000001000.00000 75 A47 -0.01873 0.02397 0.000001000.00000 76 A48 -0.03323 0.06078 0.000001000.00000 77 A49 0.00650 -0.01104 0.000001000.00000 78 A50 0.00206 0.01414 0.000001000.00000 79 A51 -0.00861 -0.00348 0.000001000.00000 80 A52 -0.07188 0.02975 0.000001000.00000 81 A53 0.02908 -0.01182 0.000001000.00000 82 A54 0.04630 -0.01935 0.000001000.00000 83 A55 0.00393 -0.01527 0.000001000.00000 84 A56 0.00511 0.02634 0.000001000.00000 85 A57 -0.00905 -0.01101 0.000001000.00000 86 A58 0.00837 -0.00854 0.000001000.00000 87 A59 -0.02891 0.01351 0.000001000.00000 88 D1 -0.01048 -0.02354 0.000001000.00000 89 D2 0.00921 -0.04671 0.000001000.00000 90 D3 -0.02683 0.00850 0.000001000.00000 91 D4 -0.00713 -0.01466 0.000001000.00000 92 D5 0.08147 -0.07624 0.000001000.00000 93 D6 0.10116 -0.09940 0.000001000.00000 94 D7 0.12771 -0.07589 0.000001000.00000 95 D8 -0.02210 0.07549 0.000001000.00000 96 D9 0.03432 -0.02757 0.000001000.00000 97 D10 0.14834 -0.10843 0.000001000.00000 98 D11 -0.00148 0.04296 0.000001000.00000 99 D12 0.05495 -0.06010 0.000001000.00000 100 D13 0.09392 -0.06947 0.000001000.00000 101 D14 -0.05590 0.08192 0.000001000.00000 102 D15 0.02882 -0.05041 0.000001000.00000 103 D16 0.01211 -0.02052 0.000001000.00000 104 D17 -0.03054 0.00374 0.000001000.00000 105 D18 0.01765 -0.02122 0.000001000.00000 106 D19 0.02130 -0.00784 0.000001000.00000 107 D20 0.00581 0.01461 0.000001000.00000 108 D21 0.03535 -0.04663 0.000001000.00000 109 D22 0.03900 -0.03325 0.000001000.00000 110 D23 0.02351 -0.01080 0.000001000.00000 111 D24 0.06275 -0.04758 0.000001000.00000 112 D25 0.06640 -0.03420 0.000001000.00000 113 D26 0.05091 -0.01175 0.000001000.00000 114 D27 -0.13121 0.10803 0.000001000.00000 115 D28 0.02621 -0.04483 0.000001000.00000 116 D29 -0.04382 0.04664 0.000001000.00000 117 D30 -0.15377 0.13351 0.000001000.00000 118 D31 0.00365 -0.01934 0.000001000.00000 119 D32 -0.06638 0.07213 0.000001000.00000 120 D33 0.14805 -0.09319 0.000001000.00000 121 D34 0.15156 -0.08997 0.000001000.00000 122 D35 0.14819 -0.09065 0.000001000.00000 123 D36 -0.00626 0.05388 0.000001000.00000 124 D37 -0.00274 0.05711 0.000001000.00000 125 D38 -0.00611 0.05642 0.000001000.00000 126 D39 0.06002 -0.02859 0.000001000.00000 127 D40 0.06353 -0.02537 0.000001000.00000 128 D41 0.06016 -0.02606 0.000001000.00000 129 D42 0.01250 0.00265 0.000001000.00000 130 D43 0.03308 -0.00390 0.000001000.00000 131 D44 0.03571 -0.00821 0.000001000.00000 132 D45 -0.00827 0.00610 0.000001000.00000 133 D46 0.01230 -0.00045 0.000001000.00000 134 D47 0.01493 -0.00476 0.000001000.00000 135 D48 0.00659 0.00839 0.000001000.00000 136 D49 0.02716 0.00184 0.000001000.00000 137 D50 0.02979 -0.00247 0.000001000.00000 138 D51 -0.03210 -0.00027 0.000001000.00000 139 D52 -0.03159 0.00236 0.000001000.00000 140 D53 -0.03970 0.02676 0.000001000.00000 141 D54 -0.03358 -0.00149 0.000001000.00000 142 D55 -0.03307 0.00114 0.000001000.00000 143 D56 -0.04118 0.02554 0.000001000.00000 144 D57 -0.02551 -0.01634 0.000001000.00000 145 D58 -0.02500 -0.01372 0.000001000.00000 146 D59 -0.03311 0.01068 0.000001000.00000 147 D60 -0.01752 -0.02721 0.000001000.00000 148 D61 -0.03392 -0.00921 0.000001000.00000 149 D62 -0.02493 -0.02655 0.000001000.00000 150 D63 -0.09937 0.08470 0.000001000.00000 151 D64 0.04774 -0.06565 0.000001000.00000 152 D65 0.00755 0.03765 0.000001000.00000 153 D66 -0.10172 0.08861 0.000001000.00000 154 D67 0.04539 -0.06174 0.000001000.00000 155 D68 0.00520 0.04156 0.000001000.00000 156 D69 -0.09543 0.06163 0.000001000.00000 157 D70 0.05169 -0.08872 0.000001000.00000 158 D71 0.01149 0.01458 0.000001000.00000 159 D72 -0.01334 0.00349 0.000001000.00000 160 D73 -0.03079 0.00472 0.000001000.00000 161 D74 -0.03521 0.00234 0.000001000.00000 162 D75 0.00430 0.00679 0.000001000.00000 163 D76 -0.01315 0.00802 0.000001000.00000 164 D77 -0.01757 0.00564 0.000001000.00000 165 D78 -0.00786 0.01263 0.000001000.00000 166 D79 -0.02530 0.01386 0.000001000.00000 167 D80 -0.02972 0.01148 0.000001000.00000 168 D81 0.06234 -0.02590 0.000001000.00000 169 D82 0.10611 -0.07649 0.000001000.00000 170 D83 -0.00038 -0.00485 0.000001000.00000 171 D84 0.07623 -0.11548 0.000001000.00000 172 D85 -0.08405 0.04478 0.000001000.00000 173 D86 -0.07771 0.10400 0.000001000.00000 174 D87 -0.00110 -0.00663 0.000001000.00000 175 D88 -0.16138 0.15362 0.000001000.00000 176 D89 0.08538 -0.05388 0.000001000.00000 177 D90 0.16200 -0.16451 0.000001000.00000 178 D91 0.00172 -0.00425 0.000001000.00000 179 D92 0.01933 -0.03696 0.000001000.00000 180 D93 0.01814 -0.03244 0.000001000.00000 181 D94 -0.00253 -0.00110 0.000001000.00000 182 D95 0.00272 0.00291 0.000001000.00000 183 D96 0.00153 0.00742 0.000001000.00000 184 D97 0.15472 -0.15358 0.000001000.00000 185 D98 0.15996 -0.14957 0.000001000.00000 186 D99 0.15877 -0.14505 0.000001000.00000 187 D100 -0.10673 0.07109 0.000001000.00000 188 D101 0.07280 -0.10617 0.000001000.00000 189 D102 -0.05303 0.03001 0.000001000.00000 190 D103 -0.04724 0.07276 0.000001000.00000 191 D104 -0.00562 0.00432 0.000001000.00000 192 D105 0.00018 0.04707 0.000001000.00000 193 D106 -0.16448 0.16013 0.000001000.00000 194 D107 -0.15869 0.20288 0.000001000.00000 195 D108 0.00722 -0.00237 0.000001000.00000 196 D109 0.00269 -0.03606 0.000001000.00000 197 D110 -0.07262 0.02798 0.000001000.00000 198 D111 -0.00614 -0.00036 0.000001000.00000 199 D112 -0.00532 -0.00433 0.000001000.00000 200 D113 -0.02702 0.00092 0.000001000.00000 201 D114 -0.08450 0.02726 0.000001000.00000 202 D115 -0.08566 0.03203 0.000001000.00000 RFO step: Lambda0=1.524089119D-08 Lambda=-1.35773359D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396662 RMS(Int)= 0.00045190 Iteration 2 RMS(Cart)= 0.00050374 RMS(Int)= 0.00015720 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00015720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64106 -0.00054 0.00000 -0.00106 -0.00095 2.64010 R2 2.63334 -0.00050 0.00000 -0.00350 -0.00357 2.62977 R3 2.08001 -0.00007 0.00000 -0.00017 -0.00013 2.07988 R4 5.49191 -0.00001 0.00000 -0.06717 -0.06720 5.42471 R5 2.63081 0.00077 0.00000 0.00697 0.00694 2.63775 R6 2.07972 0.00006 0.00000 0.00087 0.00087 2.08059 R7 2.81680 -0.00012 0.00000 -0.00033 -0.00052 2.81628 R8 2.08287 0.00009 0.00000 0.00119 0.00119 2.08406 R9 4.08951 -0.00003 0.00000 0.00405 0.00396 4.09347 R10 2.87962 -0.00072 0.00000 -0.00549 -0.00541 2.87420 R11 2.12830 -0.00009 0.00000 -0.00098 -0.00098 2.12732 R12 2.12099 -0.00009 0.00000 0.00014 0.00023 2.12123 R13 2.81648 0.00030 0.00000 0.00242 0.00242 2.81890 R14 2.12811 -0.00010 0.00000 0.00025 0.00025 2.12836 R15 2.12126 -0.00001 0.00000 -0.00067 -0.00067 2.12059 R16 2.08324 -0.00005 0.00000 -0.00017 -0.00017 2.08307 R17 4.08697 0.00006 0.00000 0.00315 0.00304 4.09001 R18 6.32426 -0.00025 0.00000 -0.18728 -0.18716 6.13710 R19 4.22421 0.00001 0.00000 -0.04112 -0.04088 4.18332 R20 2.66302 -0.00099 0.00000 -0.00663 -0.00684 2.65617 R21 2.06577 -0.00010 0.00000 -0.00119 -0.00119 2.06457 R22 2.81388 0.00030 0.00000 0.00318 0.00323 2.81711 R23 2.06503 0.00010 0.00000 0.00104 0.00099 2.06602 R24 2.81310 0.00017 0.00000 0.00276 0.00276 2.81586 R25 2.66298 -0.00028 0.00000 -0.00180 -0.00177 2.66121 R26 2.30687 -0.00048 0.00000 -0.00136 -0.00136 2.30551 R27 2.66313 -0.00032 0.00000 -0.00215 -0.00213 2.66101 R28 2.30672 -0.00036 0.00000 -0.00142 -0.00158 2.30513 A1 2.06416 -0.00004 0.00000 -0.00342 -0.00358 2.06058 A2 2.09983 -0.00002 0.00000 0.00141 0.00162 2.10144 A3 1.71591 -0.00005 0.00000 0.01379 0.01383 1.72974 A4 2.10707 0.00007 0.00000 -0.00051 -0.00070 2.10637 A5 1.28352 0.00008 0.00000 0.00725 0.00718 1.29071 A6 1.56916 0.00000 0.00000 -0.03489 -0.03481 1.53435 A7 2.06263 -0.00006 0.00000 0.00125 0.00102 2.06366 A8 2.10074 -0.00008 0.00000 -0.00239 -0.00227 2.09847 A9 2.10739 0.00014 0.00000 0.00010 0.00018 2.10757 A10 2.09025 0.00000 0.00000 0.00735 0.00723 2.09748 A11 2.09434 0.00005 0.00000 -0.00121 -0.00116 2.09318 A12 1.69208 -0.00011 0.00000 -0.00525 -0.00520 1.68688 A13 2.03105 -0.00005 0.00000 -0.00317 -0.00309 2.02796 A14 1.65516 0.00005 0.00000 -0.00433 -0.00455 1.65061 A15 1.70850 0.00005 0.00000 0.00210 0.00218 1.71068 A16 1.98184 -0.00014 0.00000 -0.00078 -0.00130 1.98053 A17 1.87461 0.00005 0.00000 0.00335 0.00367 1.87828 A18 1.92121 0.00008 0.00000 0.00075 0.00051 1.92172 A19 1.90382 0.00000 0.00000 -0.00171 -0.00170 1.90212 A20 1.91954 0.00003 0.00000 -0.00017 0.00036 1.91989 A21 1.85813 -0.00002 0.00000 -0.00146 -0.00152 1.85661 A22 1.98172 0.00013 0.00000 0.00162 0.00088 1.98260 A23 1.90477 -0.00009 0.00000 -0.00507 -0.00488 1.89988 A24 1.91917 -0.00015 0.00000 -0.00016 0.00008 1.91925 A25 1.87645 -0.00001 0.00000 -0.00346 -0.00321 1.87324 A26 1.92042 0.00005 0.00000 0.00338 0.00357 1.92399 A27 1.85658 0.00006 0.00000 0.00368 0.00357 1.86015 A28 2.09412 0.00011 0.00000 -0.00199 -0.00201 2.09211 A29 2.09418 -0.00014 0.00000 -0.00001 -0.00014 2.09404 A30 1.69098 0.00011 0.00000 -0.00816 -0.00811 1.68287 A31 2.02821 0.00002 0.00000 0.00318 0.00338 2.03159 A32 1.65208 -0.00013 0.00000 0.01481 0.01459 1.66667 A33 1.71045 0.00004 0.00000 -0.00932 -0.00932 1.70113 A34 1.53792 -0.00003 0.00000 0.03367 0.03359 1.57151 A35 1.73510 -0.00006 0.00000 0.02616 0.02579 1.76089 A36 1.87324 0.00002 0.00000 0.00721 0.00706 1.88030 A37 1.54499 0.00007 0.00000 -0.00100 -0.00096 1.54403 A38 1.75792 -0.00008 0.00000 -0.02194 -0.02184 1.73609 A39 2.20206 -0.00010 0.00000 -0.00055 -0.00065 2.20141 A40 1.86724 0.00004 0.00000 0.00003 0.00004 1.86728 A41 2.10054 0.00004 0.00000 0.00793 0.00793 2.10847 A42 1.88140 0.00006 0.00000 -0.00705 -0.00709 1.87431 A43 1.54660 -0.00010 0.00000 0.00205 0.00206 1.54866 A44 1.73885 0.00011 0.00000 0.00605 0.00604 1.74489 A45 2.20075 0.00003 0.00000 0.00184 0.00164 2.20239 A46 1.86854 -0.00018 0.00000 -0.00258 -0.00253 1.86601 A47 2.10451 0.00014 0.00000 0.00045 0.00063 2.10514 A48 1.83714 0.00005 0.00000 -0.01654 -0.01705 1.82009 A49 1.90134 0.00040 0.00000 0.00492 0.00487 1.90621 A50 2.35247 -0.00005 0.00000 -0.00103 -0.00101 2.35146 A51 2.02932 -0.00035 0.00000 -0.00383 -0.00382 2.02550 A52 1.17695 -0.00002 0.00000 0.01470 0.01465 1.19160 A53 1.65005 0.00018 0.00000 0.00338 0.00335 1.65340 A54 1.89104 -0.00005 0.00000 -0.02543 -0.02542 1.86562 A55 1.90175 0.00022 0.00000 0.00325 0.00319 1.90494 A56 2.35237 -0.00002 0.00000 0.00071 0.00089 2.35325 A57 2.02898 -0.00020 0.00000 -0.00379 -0.00398 2.02500 A58 1.88582 -0.00048 0.00000 -0.00548 -0.00550 1.88032 A59 1.18914 0.00008 0.00000 0.01890 0.01866 1.20780 D1 -0.00817 0.00002 0.00000 0.02161 0.02155 0.01337 D2 2.96601 0.00002 0.00000 0.01461 0.01461 2.98062 D3 -2.98428 0.00000 0.00000 0.03873 0.03871 -2.94557 D4 -0.01009 0.00000 0.00000 0.03173 0.03177 0.02167 D5 -1.32986 -0.00004 0.00000 0.00628 0.00639 -1.32348 D6 1.64432 -0.00004 0.00000 -0.00071 -0.00055 1.64377 D7 0.58855 -0.00004 0.00000 -0.00172 -0.00193 0.58662 D8 -2.95159 -0.00006 0.00000 0.00236 0.00234 -2.94925 D9 -1.14710 0.00002 0.00000 -0.01375 -0.01372 -1.16082 D10 -2.71925 -0.00003 0.00000 -0.01873 -0.01891 -2.73816 D11 0.02380 -0.00005 0.00000 -0.01465 -0.01464 0.00916 D12 1.82829 0.00003 0.00000 -0.03076 -0.03070 1.79759 D13 2.17168 -0.00005 0.00000 0.01930 0.01903 2.19071 D14 -1.36846 -0.00007 0.00000 0.02338 0.02330 -1.34516 D15 1.92138 -0.00008 0.00000 0.00543 0.00587 1.92725 D16 -1.05062 -0.00009 0.00000 0.02325 0.02375 -1.02687 D17 0.18325 -0.00002 0.00000 0.00994 0.01024 0.19349 D18 1.32402 0.00003 0.00000 -0.01590 -0.01582 1.30820 D19 -0.57249 -0.00014 0.00000 -0.01720 -0.01715 -0.58965 D20 -2.65976 0.00001 0.00000 -0.00741 -0.00732 -2.66708 D21 -0.72015 0.00006 0.00000 -0.00888 -0.00882 -0.72897 D22 -2.61667 -0.00010 0.00000 -0.01018 -0.01015 -2.62682 D23 1.57925 0.00005 0.00000 -0.00038 -0.00031 1.57893 D24 -2.85339 0.00000 0.00000 -0.01920 -0.01904 -2.87243 D25 1.53328 -0.00016 0.00000 -0.02050 -0.02037 1.51291 D26 -0.55399 -0.00001 0.00000 -0.01070 -0.01053 -0.56453 D27 -0.58987 -0.00003 0.00000 0.00254 0.00283 -0.58704 D28 2.95211 -0.00004 0.00000 -0.00515 -0.00504 2.94707 D29 1.14920 -0.00004 0.00000 -0.00406 -0.00409 1.14511 D30 2.71980 -0.00001 0.00000 0.00981 0.01005 2.72984 D31 -0.02141 -0.00001 0.00000 0.00212 0.00218 -0.01923 D32 -1.82432 -0.00001 0.00000 0.00321 0.00313 -1.82119 D33 0.58267 -0.00008 0.00000 -0.04939 -0.04954 0.53313 D34 -1.52375 -0.00003 0.00000 -0.04908 -0.04912 -1.57287 D35 2.74325 -0.00008 0.00000 -0.04960 -0.04963 2.69362 D36 -2.94523 -0.00005 0.00000 -0.04164 -0.04164 -2.98687 D37 1.23154 -0.00001 0.00000 -0.04133 -0.04123 1.19031 D38 -0.78464 -0.00006 0.00000 -0.04185 -0.04173 -0.82637 D39 -1.17748 0.00002 0.00000 -0.04211 -0.04210 -1.21958 D40 2.99928 0.00006 0.00000 -0.04180 -0.04169 2.95760 D41 0.98310 0.00001 0.00000 -0.04232 -0.04219 0.94091 D42 -0.98974 0.00003 0.00000 -0.01575 -0.01573 -1.00547 D43 3.06517 0.00002 0.00000 -0.01698 -0.01674 3.04842 D44 0.95680 -0.00011 0.00000 -0.01826 -0.01823 0.93858 D45 1.11876 0.00002 0.00000 -0.00997 -0.01007 1.10869 D46 -1.10952 0.00002 0.00000 -0.01120 -0.01109 -1.12060 D47 3.06531 -0.00011 0.00000 -0.01248 -0.01257 3.05273 D48 -3.11368 -0.00001 0.00000 -0.01373 -0.01378 -3.12746 D49 0.94123 -0.00001 0.00000 -0.01496 -0.01480 0.92644 D50 -1.16713 -0.00014 0.00000 -0.01623 -0.01628 -1.18341 D51 -0.02602 0.00001 0.00000 0.06467 0.06462 0.03860 D52 -2.11883 0.00000 0.00000 0.07158 0.07153 -2.04729 D53 2.13408 0.00006 0.00000 0.07016 0.07001 2.20409 D54 2.06386 -0.00001 0.00000 0.06723 0.06724 2.13110 D55 -0.02894 -0.00002 0.00000 0.07413 0.07415 0.04521 D56 -2.05922 0.00005 0.00000 0.07271 0.07262 -1.98660 D57 -2.18752 -0.00001 0.00000 0.06439 0.06463 -2.12289 D58 2.00286 -0.00002 0.00000 0.07129 0.07154 2.07440 D59 -0.02742 0.00004 0.00000 0.06987 0.07001 0.04260 D60 -0.61058 0.00006 0.00000 0.03827 0.03879 -0.57179 D61 1.58578 -0.00004 0.00000 0.03769 0.03774 1.62352 D62 -2.63713 -0.00004 0.00000 0.03474 0.03504 -2.60209 D63 -0.54431 -0.00011 0.00000 -0.04597 -0.04589 -0.59020 D64 2.98129 -0.00005 0.00000 -0.04925 -0.04929 2.93200 D65 1.21346 -0.00003 0.00000 -0.04698 -0.04700 1.16646 D66 1.56450 -0.00014 0.00000 -0.05374 -0.05370 1.51080 D67 -1.19308 -0.00008 0.00000 -0.05702 -0.05710 -1.25019 D68 -2.96092 -0.00007 0.00000 -0.05475 -0.05481 -3.01573 D69 -2.70373 -0.00005 0.00000 -0.04953 -0.04939 -2.75312 D70 0.82187 0.00001 0.00000 -0.05281 -0.05279 0.76908 D71 -0.94596 0.00002 0.00000 -0.05054 -0.05050 -0.99646 D72 1.01542 0.00012 0.00000 -0.00694 -0.00686 1.00856 D73 -3.04044 0.00005 0.00000 -0.00640 -0.00643 -3.04686 D74 -0.93495 0.00010 0.00000 -0.00031 -0.00018 -0.93513 D75 -1.09627 0.00001 0.00000 -0.00635 -0.00615 -1.10242 D76 1.13106 -0.00006 0.00000 -0.00582 -0.00572 1.12534 D77 -3.04663 -0.00001 0.00000 0.00027 0.00052 -3.04611 D78 3.13937 0.00001 0.00000 -0.01104 -0.01093 3.12844 D79 -0.91649 -0.00006 0.00000 -0.01050 -0.01050 -0.92699 D80 1.18900 -0.00001 0.00000 -0.00441 -0.00425 1.18475 D81 -0.48645 -0.00002 0.00000 -0.01817 -0.01846 -0.50491 D82 -0.32252 -0.00009 0.00000 -0.04990 -0.05005 -0.37256 D83 -0.01581 0.00014 0.00000 0.01768 0.01761 0.00179 D84 1.75896 0.00007 0.00000 0.01556 0.01537 1.77433 D85 -1.87276 0.00007 0.00000 0.01487 0.01479 -1.85797 D86 -1.78247 0.00008 0.00000 0.01343 0.01347 -1.76900 D87 -0.00769 0.00001 0.00000 0.01132 0.01123 0.00354 D88 2.64377 0.00000 0.00000 0.01062 0.01065 2.65442 D89 1.85870 0.00008 0.00000 -0.00404 -0.00407 1.85463 D90 -2.64971 0.00001 0.00000 -0.00615 -0.00631 -2.65602 D91 0.00175 0.00001 0.00000 -0.00685 -0.00689 -0.00514 D92 1.94632 -0.00002 0.00000 0.01057 0.01060 1.95693 D93 -1.21105 -0.00004 0.00000 0.02568 0.02577 -1.18528 D94 -1.52730 -0.00013 0.00000 0.00374 0.00382 -1.52348 D95 -0.00865 -0.00002 0.00000 0.01157 0.01164 0.00299 D96 3.11716 -0.00005 0.00000 0.02669 0.02681 -3.13922 D97 2.07900 -0.00008 0.00000 -0.00978 -0.00982 2.06918 D98 -2.68554 0.00003 0.00000 -0.00195 -0.00200 -2.68754 D99 0.44027 0.00000 0.00000 0.01316 0.01317 0.45344 D100 -1.27673 0.00001 0.00000 0.02928 0.02918 -1.24755 D101 2.41491 0.00010 0.00000 0.03073 0.03055 2.44546 D102 -1.95094 -0.00004 0.00000 0.00605 0.00614 -1.94480 D103 1.20252 -0.00007 0.00000 -0.00030 -0.00026 1.20225 D104 0.00569 0.00001 0.00000 -0.00001 0.00004 0.00573 D105 -3.12404 -0.00002 0.00000 -0.00636 -0.00637 -3.13041 D106 2.68964 -0.00002 0.00000 -0.00013 -0.00009 2.68955 D107 -0.44008 -0.00005 0.00000 -0.00648 -0.00650 -0.44658 D108 -0.01113 -0.00003 0.00000 0.00732 0.00729 -0.00383 D109 3.12107 0.00000 0.00000 0.01236 0.01237 3.13344 D110 1.19349 0.00006 0.00000 0.00492 0.00489 1.19838 D111 0.01223 0.00003 0.00000 -0.01162 -0.01161 0.00062 D112 -3.11688 0.00005 0.00000 -0.02361 -0.02362 -3.14050 D113 0.18754 0.00000 0.00000 0.00744 0.00752 0.19506 D114 1.51550 -0.00008 0.00000 0.00436 0.00428 1.51977 D115 -1.64274 -0.00010 0.00000 0.02035 0.02027 -1.62246 Item Value Threshold Converged? Maximum Force 0.000987 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.117159 0.001800 NO RMS Displacement 0.023911 0.001200 NO Predicted change in Energy=-7.668786D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911348 0.454365 -0.080501 2 6 0 -0.502845 0.368363 -1.413757 3 6 0 0.590219 -0.444487 -1.718469 4 6 0 1.711239 -0.587627 -0.746949 5 6 0 1.275611 -0.456946 0.704423 6 6 0 -0.194030 -0.263652 0.871604 7 1 0 -1.869433 0.929889 0.178956 8 1 0 -1.127921 0.794495 -2.213688 9 1 0 -0.588755 -0.367805 1.895535 10 1 0 0.824247 -0.680496 -2.770029 11 1 0 1.785559 0.438866 1.158267 12 1 0 1.618532 -1.351085 1.289389 13 1 0 2.465752 0.215652 -0.976560 14 1 0 2.235013 -1.567966 -0.903830 15 6 0 -0.744420 -2.230895 0.156491 16 6 0 -0.340749 -2.326662 -1.186473 17 1 0 -0.224274 -2.657227 1.017478 18 1 0 0.548128 -2.843492 -1.558048 19 6 0 -1.575422 -2.247759 -2.016971 20 6 0 -2.228063 -2.085490 0.156009 21 8 0 -2.693029 -2.099529 -1.173080 22 8 0 -3.080532 -1.963710 1.019974 23 8 0 -1.809185 -2.287618 -3.213725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397083 0.000000 3 C 2.396993 1.395837 0.000000 4 C 2.899631 2.502142 1.490311 0.000000 5 C 2.495873 2.886300 2.518000 1.520963 0.000000 6 C 1.391617 2.391167 2.712236 2.520857 1.491696 7 H 1.100622 2.172466 3.396913 3.997670 3.477173 8 H 2.170962 1.100999 2.175390 3.481725 3.982266 9 H 2.164428 3.391273 3.802221 3.510130 2.214172 10 H 3.396139 2.168122 1.102836 2.210935 3.510772 11 H 2.967843 3.443410 3.238019 2.165424 1.126278 12 H 3.396548 3.842361 3.305535 2.176726 1.122169 13 H 3.502100 3.004501 2.122225 1.125730 2.166686 14 H 3.829789 3.391941 2.152021 1.122505 2.177451 15 C 2.700861 3.046339 2.913416 3.089789 2.743656 16 C 3.046780 2.709445 2.166172 2.725450 3.111904 17 H 3.370406 3.891362 3.611790 3.338062 2.681212 18 H 3.897317 3.382511 2.404731 2.664515 3.368028 19 C 3.390041 2.891086 2.833882 3.895014 4.329132 20 C 2.870634 3.385548 3.761552 4.310107 3.902390 21 O 3.300074 3.308372 3.717032 4.676004 4.687558 22 O 3.429795 4.243357 4.825093 5.289300 4.620162 23 O 4.259305 3.464195 3.374917 4.622591 5.312176 6 7 8 9 10 6 C 0.000000 7 H 2.170548 0.000000 8 H 3.392764 2.508568 0.000000 9 H 1.102312 2.504155 4.304341 0.000000 10 H 3.804226 4.306480 2.509198 4.884858 0.000000 11 H 2.120019 3.815642 4.470449 2.613743 4.196261 12 H 2.154631 4.312981 4.941464 2.491258 4.190400 13 H 3.274122 4.543036 3.844480 4.233127 2.591168 14 H 3.279276 4.925260 4.313500 4.153372 2.502112 15 C 2.164339 3.355103 3.862358 2.553353 3.664556 16 C 2.917742 3.847908 3.378821 3.660246 2.564123 17 H 2.398207 4.034486 4.813668 2.478969 4.399099 18 H 3.620716 4.806266 4.058813 4.398724 2.494733 19 C 3.766801 3.873756 3.081277 4.451454 2.963413 20 C 2.822846 3.036718 3.888456 2.943420 4.455592 21 O 3.714320 3.418141 3.450769 4.104051 4.115232 22 O 3.353224 3.247613 4.677281 3.085850 5.590891 23 O 4.836846 4.676138 3.311136 5.592823 3.116837 11 12 13 14 15 11 H 0.000000 12 H 1.802503 0.000000 13 H 2.251660 2.882182 0.000000 14 H 2.912324 2.288514 1.799952 0.000000 15 C 3.812083 2.764247 4.192207 3.231219 0.000000 16 C 4.203230 3.304606 3.792607 2.700011 1.405587 17 H 3.693920 2.275055 4.412014 3.305451 1.092525 18 H 4.436607 3.388354 3.657017 2.213719 2.232846 19 C 5.347549 4.683735 4.845816 4.027483 2.326969 20 C 4.846242 4.076787 5.348819 4.616291 1.490751 21 O 5.651228 5.021302 5.657889 4.963936 2.362646 22 O 5.428659 4.746482 6.284666 5.666803 2.504877 23 O 6.282533 5.736234 5.435657 4.712649 3.534870 16 17 18 19 20 16 C 0.000000 17 H 2.231646 0.000000 18 H 1.093290 2.695299 0.000000 19 C 1.490090 3.346812 2.252770 0.000000 20 C 2.328600 2.254814 3.349597 2.274668 0.000000 21 O 2.363259 3.347286 3.347653 1.408251 1.408143 22 O 3.536461 2.939249 4.537333 3.401335 1.219824 23 O 2.503514 4.533392 2.933801 1.220023 3.401680 21 22 23 21 O 0.000000 22 O 2.231163 0.000000 23 O 2.231769 4.432319 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 -0.831119 0.708599 1.426797 2 6 0 -0.834363 -0.688413 1.440568 3 6 0 -1.297464 -1.358979 0.307325 4 6 0 -2.395745 -0.773941 -0.512759 5 6 0 -2.417791 0.746804 -0.499441 6 6 0 -1.305711 1.353179 0.288432 7 1 0 -0.308978 1.272200 2.214891 8 1 0 -0.331076 -1.235990 2.252393 9 1 0 -1.152452 2.437822 0.165338 10 1 0 -1.144171 -2.446819 0.210618 11 1 0 -3.384446 1.092777 -0.036427 12 1 0 -2.407741 1.139370 -1.550657 13 1 0 -3.370391 -1.157925 -0.100583 14 1 0 -2.329681 -1.147738 -1.569135 15 6 0 0.271859 0.693793 -1.038537 16 6 0 0.279611 -0.711741 -1.029171 17 1 0 -0.156343 1.330472 -1.816285 18 1 0 -0.138732 -1.364719 -1.799816 19 6 0 1.473263 -1.133472 -0.243227 20 6 0 1.456747 1.141119 -0.252230 21 8 0 2.156674 0.010731 0.211659 22 8 0 1.924126 2.224393 0.057679 23 8 0 1.960236 -2.207765 0.068551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2607519 0.8595569 0.6523939 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 468.8543988952 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.001637 -0.002515 -0.004853 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) = -0.513953428795E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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 -0.000215042 -0.000483653 0.000001988 2 6 0.002916273 -0.002127502 -0.002174955 3 6 -0.002470249 0.002717002 -0.000026208 4 6 -0.000309685 0.000028870 -0.001071267 5 6 -0.001339525 0.000196297 0.001271657 6 6 0.001298681 0.000056956 0.001412936 7 1 0.000211251 0.000639914 -0.000052299 8 1 0.000363231 -0.000252620 0.000035929 9 1 0.000283855 0.000233266 0.000179957 10 1 -0.000200545 0.000177445 0.000349513 11 1 -0.000086807 -0.000125297 0.000517436 12 1 -0.000359602 -0.000054630 0.000066480 13 1 0.000107296 0.000217155 -0.000328809 14 1 0.000039179 -0.000034107 -0.000121976 15 6 -0.001245585 -0.000387343 0.001274378 16 6 -0.000645329 -0.000916611 -0.001584864 17 1 -0.000113846 0.000077444 0.000345008 18 1 -0.000302733 0.000329153 -0.000196954 19 6 0.000824275 0.000197017 -0.000829180 20 6 0.001063492 0.000114986 0.000446637 21 8 0.001132871 -0.000052049 0.000219866 22 8 -0.001035211 -0.000240195 0.001940366 23 8 0.000083755 -0.000311495 -0.001675641 ------------------------------------------------------------------- Cartesian Forces: Max 0.002916273 RMS 0.000939434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003471644 RMS 0.000496476 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 14 16 17 18 19 20 22 24 25 26 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04919 0.00100 0.00134 0.00608 0.00981 Eigenvalues --- 0.01573 0.01896 0.02378 0.02791 0.02977 Eigenvalues --- 0.03023 0.03073 0.03266 0.03528 0.03729 Eigenvalues --- 0.04033 0.04333 0.04578 0.05027 0.05322 Eigenvalues --- 0.05573 0.05882 0.06230 0.06560 0.07152 Eigenvalues --- 0.07249 0.07431 0.08355 0.08709 0.08826 Eigenvalues --- 0.10122 0.10279 0.10695 0.10942 0.12638 Eigenvalues --- 0.13264 0.14675 0.15639 0.18213 0.22594 Eigenvalues --- 0.24077 0.25008 0.27119 0.30185 0.30791 Eigenvalues --- 0.31308 0.31440 0.31452 0.32111 0.32171 Eigenvalues --- 0.32687 0.32696 0.33158 0.33335 0.34025 Eigenvalues --- 0.34202 0.35222 0.40847 0.41772 0.47179 Eigenvalues --- 0.59728 0.87631 0.996281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 R4 D88 D107 1 0.46254 0.45909 0.23312 0.16258 0.16237 D90 D97 D98 D106 D99 1 -0.15934 -0.15458 -0.13770 0.13602 -0.12170 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02804 0.05943 0.00083 -0.04919 2 R2 0.04701 -0.10629 0.00005 0.00100 3 R3 -0.00502 -0.00224 0.00032 0.00134 4 R4 0.21094 0.23312 0.00005 0.00608 5 R5 0.04339 -0.10168 -0.00018 0.00981 6 R6 -0.00226 -0.00165 0.00012 0.01573 7 R7 0.01632 -0.03271 0.00033 0.01896 8 R8 0.00557 -0.00533 0.00017 0.02378 9 R9 -0.20817 0.46254 0.00017 0.02791 10 R10 0.00362 -0.01301 -0.00007 0.02977 11 R11 -0.00180 -0.00491 -0.00009 0.03023 12 R12 -0.00216 0.00164 0.00003 0.03073 13 R13 0.01769 -0.02664 -0.00006 0.03266 14 R14 -0.00232 -0.00052 0.00018 0.03528 15 R15 -0.00119 -0.00186 0.00007 0.03729 16 R16 0.00566 -0.00823 0.00008 0.04033 17 R17 -0.23481 0.45909 -0.00003 0.04333 18 R18 0.46307 0.02543 0.00001 0.04578 19 R19 0.16886 0.04190 0.00033 0.05027 20 R20 0.05886 -0.07794 0.00003 0.05322 21 R21 0.01159 -0.00291 0.00004 0.05573 22 R22 0.00205 0.00730 0.00022 0.05882 23 R23 0.00780 -0.00628 0.00033 0.06230 24 R24 0.00202 0.02050 0.00022 0.06560 25 R25 0.00062 0.02269 0.00002 0.07152 26 R26 0.00126 0.00922 -0.00006 0.07249 27 R27 -0.00071 0.02336 -0.00007 0.07431 28 R28 0.00009 0.00892 0.00008 0.08355 29 A1 -0.01323 0.01944 -0.00023 0.08709 30 A2 0.02820 -0.01685 0.00049 0.08826 31 A3 0.00419 -0.01147 -0.00012 0.10122 32 A4 -0.01242 -0.00838 0.00005 0.10279 33 A5 -0.08307 0.05101 0.00027 0.10695 34 A6 0.08412 -0.06718 0.00016 0.10942 35 A7 -0.01605 0.01777 0.00045 0.12638 36 A8 0.02273 -0.02276 -0.00014 0.13264 37 A9 -0.00402 0.00277 0.00025 0.14675 38 A10 -0.03824 0.01593 -0.00025 0.15639 39 A11 -0.01300 0.02063 0.00162 0.18213 40 A12 0.05320 -0.03526 0.00073 0.22594 41 A13 -0.00088 0.01915 -0.00084 0.24077 42 A14 0.05362 -0.04024 0.00068 0.25008 43 A15 0.02957 -0.07144 -0.00073 0.27119 44 A16 -0.01642 0.01444 0.00004 0.30185 45 A17 0.00530 -0.00420 0.00015 0.30791 46 A18 -0.00099 0.01157 0.00015 0.31308 47 A19 0.00231 -0.01273 0.00001 0.31440 48 A20 0.01032 -0.01024 0.00031 0.31452 49 A21 0.00042 0.00010 0.00019 0.32111 50 A22 -0.01019 0.01804 0.00021 0.32171 51 A23 0.00125 -0.00353 0.00026 0.32687 52 A24 0.00425 -0.00055 0.00017 0.32696 53 A25 0.00431 -0.00863 -0.00145 0.33158 54 A26 -0.00228 0.01189 0.00128 0.33335 55 A27 0.00355 -0.02018 0.00008 0.34025 56 A28 -0.03764 0.00867 0.00013 0.34202 57 A29 -0.01231 0.02993 0.00346 0.35222 58 A30 0.07321 -0.02453 0.00333 0.40847 59 A31 0.00031 0.01756 0.00038 0.41772 60 A32 0.04671 -0.02993 0.00271 0.47179 61 A33 0.00854 -0.09310 0.00064 0.59728 62 A34 -0.07482 0.06980 0.00171 0.87631 63 A35 -0.06503 0.04902 0.00218 0.99628 64 A36 -0.01677 -0.03085 0.000001000.00000 65 A37 0.07849 -0.07805 0.000001000.00000 66 A38 0.08510 -0.03886 0.000001000.00000 67 A39 -0.03943 0.02818 0.000001000.00000 68 A40 -0.00638 0.02547 0.000001000.00000 69 A41 -0.02642 0.02000 0.000001000.00000 70 A42 0.02219 -0.00829 0.000001000.00000 71 A43 0.05607 -0.08974 0.000001000.00000 72 A44 0.06891 -0.04759 0.000001000.00000 73 A45 -0.04275 0.03898 0.000001000.00000 74 A46 -0.01123 0.00771 0.000001000.00000 75 A47 -0.01870 0.02799 0.000001000.00000 76 A48 -0.02419 0.05853 0.000001000.00000 77 A49 0.00613 -0.00827 0.000001000.00000 78 A50 0.00291 0.01466 0.000001000.00000 79 A51 -0.00906 -0.00649 0.000001000.00000 80 A52 -0.07239 0.02783 0.000001000.00000 81 A53 0.02737 0.00096 0.000001000.00000 82 A54 0.04941 -0.03451 0.000001000.00000 83 A55 0.00345 -0.01357 0.000001000.00000 84 A56 0.00508 0.02793 0.000001000.00000 85 A57 -0.00854 -0.01436 0.000001000.00000 86 A58 0.00806 -0.01125 0.000001000.00000 87 A59 -0.02992 0.02638 0.000001000.00000 88 D1 -0.01377 -0.01530 0.000001000.00000 89 D2 0.00275 -0.02922 0.000001000.00000 90 D3 -0.02793 0.02097 0.000001000.00000 91 D4 -0.01141 0.00705 0.000001000.00000 92 D5 0.07879 -0.06802 0.000001000.00000 93 D6 0.09530 -0.08194 0.000001000.00000 94 D7 0.12457 -0.07987 0.000001000.00000 95 D8 -0.01843 0.08584 0.000001000.00000 96 D9 0.03374 -0.03183 0.000001000.00000 97 D10 0.14320 -0.11716 0.000001000.00000 98 D11 0.00020 0.04855 0.000001000.00000 99 D12 0.05237 -0.06912 0.000001000.00000 100 D13 0.08951 -0.07176 0.000001000.00000 101 D14 -0.05349 0.09394 0.000001000.00000 102 D15 0.02287 -0.04898 0.000001000.00000 103 D16 0.00827 -0.01464 0.000001000.00000 104 D17 -0.03320 0.00489 0.000001000.00000 105 D18 0.01834 -0.02109 0.000001000.00000 106 D19 0.02191 -0.00476 0.000001000.00000 107 D20 0.00735 0.01941 0.000001000.00000 108 D21 0.03601 -0.04586 0.000001000.00000 109 D22 0.03958 -0.02953 0.000001000.00000 110 D23 0.02501 -0.00536 0.000001000.00000 111 D24 0.06099 -0.04983 0.000001000.00000 112 D25 0.06457 -0.03350 0.000001000.00000 113 D26 0.05000 -0.00932 0.000001000.00000 114 D27 -0.12973 0.10481 0.000001000.00000 115 D28 0.02211 -0.06156 0.000001000.00000 116 D29 -0.04244 0.03943 0.000001000.00000 117 D30 -0.14910 0.12144 0.000001000.00000 118 D31 0.00274 -0.04493 0.000001000.00000 119 D32 -0.06182 0.05606 0.000001000.00000 120 D33 0.15264 -0.09699 0.000001000.00000 121 D34 0.15635 -0.08712 0.000001000.00000 122 D35 0.15342 -0.09099 0.000001000.00000 123 D36 0.00402 0.06375 0.000001000.00000 124 D37 0.00774 0.07363 0.000001000.00000 125 D38 0.00481 0.06975 0.000001000.00000 126 D39 0.06500 -0.03428 0.000001000.00000 127 D40 0.06871 -0.02440 0.000001000.00000 128 D41 0.06578 -0.02828 0.000001000.00000 129 D42 0.01388 0.00542 0.000001000.00000 130 D43 0.03360 -0.00049 0.000001000.00000 131 D44 0.03643 -0.00802 0.000001000.00000 132 D45 -0.00651 0.00847 0.000001000.00000 133 D46 0.01322 0.00255 0.000001000.00000 134 D47 0.01604 -0.00497 0.000001000.00000 135 D48 0.00811 0.00840 0.000001000.00000 136 D49 0.02784 0.00249 0.000001000.00000 137 D50 0.03067 -0.00504 0.000001000.00000 138 D51 -0.04158 0.00678 0.000001000.00000 139 D52 -0.04139 0.00860 0.000001000.00000 140 D53 -0.04877 0.03522 0.000001000.00000 141 D54 -0.04387 0.00189 0.000001000.00000 142 D55 -0.04368 0.00372 0.000001000.00000 143 D56 -0.05106 0.03034 0.000001000.00000 144 D57 -0.03622 -0.01108 0.000001000.00000 145 D58 -0.03603 -0.00926 0.000001000.00000 146 D59 -0.04341 0.01737 0.000001000.00000 147 D60 -0.02724 -0.02878 0.000001000.00000 148 D61 -0.04162 -0.00934 0.000001000.00000 149 D62 -0.03322 -0.02977 0.000001000.00000 150 D63 -0.09032 0.08119 0.000001000.00000 151 D64 0.05011 -0.08158 0.000001000.00000 152 D65 0.01584 0.03622 0.000001000.00000 153 D66 -0.09207 0.08197 0.000001000.00000 154 D67 0.04836 -0.08081 0.000001000.00000 155 D68 0.01409 0.03700 0.000001000.00000 156 D69 -0.08663 0.05940 0.000001000.00000 157 D70 0.05380 -0.10338 0.000001000.00000 158 D71 0.01953 0.01443 0.000001000.00000 159 D72 -0.01209 0.00447 0.000001000.00000 160 D73 -0.02782 -0.00181 0.000001000.00000 161 D74 -0.03479 0.00190 0.000001000.00000 162 D75 0.00442 0.00567 0.000001000.00000 163 D76 -0.01131 -0.00061 0.000001000.00000 164 D77 -0.01828 0.00310 0.000001000.00000 165 D78 -0.00667 0.01011 0.000001000.00000 166 D79 -0.02241 0.00382 0.000001000.00000 167 D80 -0.02937 0.00753 0.000001000.00000 168 D81 0.06420 -0.02853 0.000001000.00000 169 D82 0.11140 -0.07509 0.000001000.00000 170 D83 -0.00206 -0.00627 0.000001000.00000 171 D84 0.07015 -0.11359 0.000001000.00000 172 D85 -0.08403 0.04748 0.000001000.00000 173 D86 -0.07385 0.10883 0.000001000.00000 174 D87 -0.00164 0.00150 0.000001000.00000 175 D88 -0.15582 0.16258 0.000001000.00000 176 D89 0.08430 -0.05201 0.000001000.00000 177 D90 0.15651 -0.15934 0.000001000.00000 178 D91 0.00234 0.00174 0.000001000.00000 179 D92 0.01485 -0.02588 0.000001000.00000 180 D93 0.01231 -0.00988 0.000001000.00000 181 D94 -0.00196 -0.00148 0.000001000.00000 182 D95 0.00129 0.01539 0.000001000.00000 183 D96 -0.00126 0.03140 0.000001000.00000 184 D97 0.15077 -0.15458 0.000001000.00000 185 D98 0.15402 -0.13770 0.000001000.00000 186 D99 0.15148 -0.12170 0.000001000.00000 187 D100 -0.10686 0.06507 0.000001000.00000 188 D101 0.06592 -0.11160 0.000001000.00000 189 D102 -0.05334 0.00718 0.000001000.00000 190 D103 -0.04728 0.03352 0.000001000.00000 191 D104 -0.00524 -0.01840 0.000001000.00000 192 D105 0.00082 0.00795 0.000001000.00000 193 D106 -0.15736 0.13602 0.000001000.00000 194 D107 -0.15130 0.16237 0.000001000.00000 195 D108 0.00596 0.02802 0.000001000.00000 196 D109 0.00120 0.00726 0.000001000.00000 197 D110 -0.07213 0.00367 0.000001000.00000 198 D111 -0.00457 -0.02678 0.000001000.00000 199 D112 -0.00257 -0.03943 0.000001000.00000 200 D113 -0.02813 -0.00059 0.000001000.00000 201 D114 -0.08312 0.00772 0.000001000.00000 202 D115 -0.08579 0.02454 0.000001000.00000 RFO step: Lambda0=1.394302186D-05 Lambda=-2.17865019D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01228275 RMS(Int)= 0.00011928 Iteration 2 RMS(Cart)= 0.00013293 RMS(Int)= 0.00003931 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64010 0.00175 0.00000 0.00053 0.00053 2.64063 R2 2.62977 0.00048 0.00000 0.00302 0.00302 2.63279 R3 2.07988 0.00012 0.00000 0.00002 0.00004 2.07992 R4 5.42471 -0.00018 0.00000 0.03603 0.03603 5.46075 R5 2.63775 -0.00347 0.00000 -0.00556 -0.00559 2.63216 R6 2.08059 -0.00033 0.00000 -0.00071 -0.00071 2.07988 R7 2.81628 -0.00003 0.00000 0.00059 0.00055 2.81683 R8 2.08406 -0.00041 0.00000 -0.00089 -0.00089 2.08317 R9 4.09347 0.00043 0.00000 -0.00493 -0.00493 4.08855 R10 2.87420 0.00176 0.00000 0.00397 0.00400 2.87820 R11 2.12732 0.00029 0.00000 0.00078 0.00078 2.12810 R12 2.12123 0.00018 0.00000 -0.00002 -0.00001 2.12122 R13 2.81890 -0.00166 0.00000 -0.00221 -0.00221 2.81669 R14 2.12836 0.00007 0.00000 -0.00031 -0.00031 2.12804 R15 2.12059 -0.00003 0.00000 0.00046 0.00046 2.12105 R16 2.08307 0.00004 0.00000 0.00020 0.00020 2.08327 R17 4.09001 0.00029 0.00000 -0.00440 -0.00442 4.08559 R18 6.13710 0.00060 0.00000 0.11479 0.11479 6.25189 R19 4.18332 0.00007 0.00000 0.02629 0.02633 4.20965 R20 2.65617 0.00242 0.00000 0.00535 0.00531 2.66148 R21 2.06457 0.00019 0.00000 0.00070 0.00070 2.06528 R22 2.81711 -0.00104 0.00000 -0.00277 -0.00276 2.81436 R23 2.06602 -0.00042 0.00000 -0.00074 -0.00077 2.06525 R24 2.81586 -0.00045 0.00000 -0.00202 -0.00203 2.81383 R25 2.66121 0.00077 0.00000 0.00114 0.00115 2.66236 R26 2.30551 0.00164 0.00000 0.00098 0.00098 2.30649 R27 2.66101 0.00101 0.00000 0.00137 0.00138 2.66239 R28 2.30513 0.00175 0.00000 0.00138 0.00134 2.30648 A1 2.06058 0.00012 0.00000 0.00258 0.00253 2.06311 A2 2.10144 0.00013 0.00000 -0.00112 -0.00112 2.10033 A3 1.72974 0.00009 0.00000 -0.00476 -0.00475 1.72499 A4 2.10637 -0.00023 0.00000 0.00037 0.00036 2.10673 A5 1.29071 -0.00006 0.00000 -0.00673 -0.00674 1.28396 A6 1.53435 0.00001 0.00000 0.02062 0.02064 1.55499 A7 2.06366 0.00032 0.00000 -0.00039 -0.00044 2.06322 A8 2.09847 0.00018 0.00000 0.00171 0.00173 2.10021 A9 2.10757 -0.00047 0.00000 -0.00049 -0.00048 2.10710 A10 2.09748 -0.00005 0.00000 -0.00358 -0.00362 2.09386 A11 2.09318 -0.00006 0.00000 0.00037 0.00037 2.09355 A12 1.68688 0.00028 0.00000 0.00140 0.00142 1.68830 A13 2.02796 0.00011 0.00000 0.00093 0.00095 2.02891 A14 1.65061 -0.00016 0.00000 0.00352 0.00348 1.65408 A15 1.71068 -0.00012 0.00000 0.00105 0.00107 1.71175 A16 1.98053 0.00033 0.00000 0.00154 0.00139 1.98192 A17 1.87828 -0.00022 0.00000 -0.00257 -0.00249 1.87579 A18 1.92172 -0.00013 0.00000 -0.00032 -0.00036 1.92135 A19 1.90212 0.00002 0.00000 0.00185 0.00185 1.90397 A20 1.91989 -0.00006 0.00000 -0.00133 -0.00119 1.91870 A21 1.85661 0.00005 0.00000 0.00081 0.00078 1.85739 A22 1.98260 -0.00023 0.00000 -0.00055 -0.00074 1.98186 A23 1.89988 0.00016 0.00000 0.00379 0.00384 1.90372 A24 1.91925 0.00043 0.00000 -0.00031 -0.00026 1.91899 A25 1.87324 -0.00006 0.00000 0.00190 0.00196 1.87519 A26 1.92399 -0.00021 0.00000 -0.00270 -0.00264 1.92135 A27 1.86015 -0.00009 0.00000 -0.00208 -0.00210 1.85805 A28 2.09211 -0.00035 0.00000 0.00073 0.00071 2.09282 A29 2.09404 0.00045 0.00000 -0.00012 -0.00018 2.09387 A30 1.68287 -0.00038 0.00000 0.00458 0.00460 1.68746 A31 2.03159 -0.00010 0.00000 -0.00248 -0.00241 2.02918 A32 1.66667 0.00030 0.00000 -0.00898 -0.00903 1.65764 A33 1.70113 0.00006 0.00000 0.00913 0.00912 1.71025 A34 1.57151 0.00017 0.00000 -0.02131 -0.02131 1.55021 A35 1.76089 0.00019 0.00000 -0.01421 -0.01425 1.74665 A36 1.88030 -0.00006 0.00000 -0.00264 -0.00268 1.87762 A37 1.54403 -0.00022 0.00000 0.00280 0.00283 1.54686 A38 1.73609 0.00011 0.00000 0.00968 0.00970 1.74579 A39 2.20141 0.00031 0.00000 0.00029 0.00025 2.20167 A40 1.86728 -0.00009 0.00000 0.00005 0.00006 1.86734 A41 2.10847 -0.00013 0.00000 -0.00511 -0.00513 2.10334 A42 1.87431 -0.00027 0.00000 0.00308 0.00308 1.87740 A43 1.54866 0.00026 0.00000 -0.00277 -0.00277 1.54588 A44 1.74489 -0.00030 0.00000 0.00023 0.00021 1.74511 A45 2.20239 -0.00009 0.00000 -0.00012 -0.00018 2.20221 A46 1.86601 0.00067 0.00000 0.00164 0.00165 1.86766 A47 2.10514 -0.00048 0.00000 -0.00178 -0.00173 2.10341 A48 1.82009 -0.00019 0.00000 0.00644 0.00636 1.82644 A49 1.90621 -0.00130 0.00000 -0.00352 -0.00354 1.90267 A50 2.35146 0.00015 0.00000 0.00049 0.00050 2.35196 A51 2.02550 0.00114 0.00000 0.00301 0.00302 2.02852 A52 1.19160 0.00002 0.00000 -0.00822 -0.00823 1.18338 A53 1.65340 -0.00040 0.00000 -0.00538 -0.00539 1.64801 A54 1.86562 0.00004 0.00000 0.01736 0.01737 1.88299 A55 1.90494 -0.00063 0.00000 -0.00226 -0.00230 1.90263 A56 2.35325 0.00003 0.00000 -0.00107 -0.00103 2.35222 A57 2.02500 0.00060 0.00000 0.00333 0.00329 2.02829 A58 1.88032 0.00135 0.00000 0.00411 0.00411 1.88443 A59 1.20780 -0.00030 0.00000 -0.01403 -0.01409 1.19371 D1 0.01337 -0.00005 0.00000 -0.01128 -0.01130 0.00208 D2 2.98062 0.00008 0.00000 -0.00603 -0.00603 2.97459 D3 -2.94557 -0.00013 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-0.72890 D22 -2.62682 0.00014 0.00000 -0.00002 -0.00002 -2.62684 D23 1.57893 -0.00035 0.00000 -0.00606 -0.00604 1.57289 D24 -2.87243 -0.00014 0.00000 0.00566 0.00571 -2.86672 D25 1.51291 0.00038 0.00000 0.00559 0.00562 1.51853 D26 -0.56453 -0.00011 0.00000 -0.00045 -0.00040 -0.56493 D27 -0.58704 0.00026 0.00000 -0.00078 -0.00072 -0.58776 D28 2.94707 0.00024 0.00000 0.00566 0.00569 2.95276 D29 1.14511 0.00023 0.00000 0.00345 0.00345 1.14856 D30 2.72984 0.00007 0.00000 -0.00629 -0.00624 2.72361 D31 -0.01923 0.00005 0.00000 0.00015 0.00017 -0.01906 D32 -1.82119 0.00004 0.00000 -0.00205 -0.00207 -1.82326 D33 0.53313 0.00005 0.00000 0.02511 0.02508 0.55822 D34 -1.57287 -0.00002 0.00000 0.02361 0.02361 -1.54927 D35 2.69362 0.00012 0.00000 0.02425 0.02426 2.71788 D36 -2.98687 0.00004 0.00000 0.01883 0.01883 -2.96804 D37 1.19031 -0.00003 0.00000 0.01733 0.01735 1.20767 D38 -0.82637 0.00010 0.00000 0.01797 0.01800 -0.80837 D39 -1.21958 -0.00016 0.00000 0.02201 0.02202 -1.19757 D40 2.95760 -0.00024 0.00000 0.02051 0.02054 2.97814 D41 0.94091 -0.00010 0.00000 0.02114 0.02119 0.96210 D42 -1.00547 -0.00014 0.00000 0.00210 0.00209 -1.00338 D43 3.04842 -0.00008 0.00000 0.00262 0.00267 3.05109 D44 0.93858 0.00038 0.00000 0.00494 0.00494 0.94352 D45 1.10869 -0.00017 0.00000 -0.00068 -0.00072 1.10796 D46 -1.12060 -0.00011 0.00000 -0.00016 -0.00014 -1.12074 D47 3.05273 0.00035 0.00000 0.00217 0.00213 3.05486 D48 -3.12746 -0.00012 0.00000 0.00115 0.00112 -3.12633 D49 0.92644 -0.00006 0.00000 0.00167 0.00171 0.92814 D50 -1.18341 0.00041 0.00000 0.00399 0.00398 -1.17943 D51 0.03860 0.00001 0.00000 -0.03309 -0.03311 0.00548 D52 -2.04729 0.00011 0.00000 -0.03778 -0.03779 -2.08508 D53 2.20409 -0.00011 0.00000 -0.03729 -0.03733 2.16676 D54 2.13110 -0.00005 0.00000 -0.03407 -0.03407 2.09703 D55 0.04521 0.00006 0.00000 -0.03875 -0.03875 0.00646 D56 -1.98660 -0.00017 0.00000 -0.03826 -0.03828 -2.02488 D57 -2.12289 -0.00002 0.00000 -0.03277 -0.03273 -2.15563 D58 2.07440 0.00009 0.00000 -0.03746 -0.03741 2.03699 D59 0.04260 -0.00014 0.00000 -0.03697 -0.03695 0.00565 D60 -0.57179 -0.00015 0.00000 -0.01629 -0.01614 -0.58793 D61 1.62352 0.00015 0.00000 -0.01549 -0.01547 1.60805 D62 -2.60209 0.00016 0.00000 -0.01354 -0.01345 -2.61555 D63 -0.59020 0.00046 0.00000 0.02433 0.02434 -0.56586 D64 2.93200 0.00033 0.00000 0.02958 0.02956 2.96156 D65 1.16646 0.00012 0.00000 0.02443 0.02443 1.19088 D66 1.51080 0.00048 0.00000 0.03005 0.03005 1.54085 D67 -1.25019 0.00035 0.00000 0.03530 0.03527 -1.21491 D68 -3.01573 0.00014 0.00000 0.03015 0.03014 -2.98559 D69 -2.75312 0.00024 0.00000 0.02724 0.02726 -2.72586 D70 0.76908 0.00010 0.00000 0.03248 0.03249 0.80157 D71 -0.99646 -0.00010 0.00000 0.02734 0.02735 -0.96911 D72 1.00856 -0.00046 0.00000 -0.00300 -0.00298 1.00558 D73 -3.04686 -0.00023 0.00000 -0.00217 -0.00220 -3.04906 D74 -0.93513 -0.00039 0.00000 -0.00620 -0.00619 -0.94132 D75 -1.10242 -0.00009 0.00000 -0.00287 -0.00281 -1.10523 D76 1.12534 0.00014 0.00000 -0.00205 -0.00203 1.12331 D77 -3.04611 -0.00002 0.00000 -0.00608 -0.00602 -3.05213 D78 3.12844 -0.00007 0.00000 -0.00017 -0.00011 3.12832 D79 -0.92699 0.00017 0.00000 0.00066 0.00067 -0.92632 D80 1.18475 0.00000 0.00000 -0.00337 -0.00332 1.18142 D81 -0.50491 -0.00008 0.00000 0.00583 0.00576 -0.49914 D82 -0.37256 0.00010 0.00000 0.01839 0.01833 -0.35423 D83 0.00179 -0.00032 0.00000 -0.00283 -0.00284 -0.00104 D84 1.77433 -0.00024 0.00000 -0.00407 -0.00410 1.77023 D85 -1.85797 -0.00015 0.00000 -0.00503 -0.00504 -1.86301 D86 -1.76900 -0.00013 0.00000 -0.00454 -0.00453 -1.77353 D87 0.00354 -0.00005 0.00000 -0.00578 -0.00579 -0.00225 D88 2.65442 0.00004 0.00000 -0.00674 -0.00674 2.64768 D89 1.85463 -0.00025 0.00000 0.00702 0.00702 1.86165 D90 -2.65602 -0.00018 0.00000 0.00578 0.00576 -2.65025 D91 -0.00514 -0.00009 0.00000 0.00482 0.00482 -0.00032 D92 1.95693 0.00007 0.00000 -0.00734 -0.00733 1.94959 D93 -1.18528 0.00018 0.00000 -0.01674 -0.01673 -1.20201 D94 -1.52348 0.00030 0.00000 -0.00013 -0.00012 -1.52360 D95 0.00299 0.00011 0.00000 -0.00831 -0.00830 -0.00531 D96 -3.13922 0.00023 0.00000 -0.01772 -0.01770 3.12627 D97 2.06918 0.00003 0.00000 0.00899 0.00898 2.07815 D98 -2.68754 -0.00015 0.00000 0.00081 0.00079 -2.68674 D99 0.45344 -0.00003 0.00000 -0.00860 -0.00861 0.44484 D100 -1.24755 0.00012 0.00000 -0.00872 -0.00873 -1.25628 D101 2.44546 -0.00029 0.00000 -0.00856 -0.00858 2.43688 D102 -1.94480 0.00023 0.00000 -0.00384 -0.00384 -1.94864 D103 1.20225 0.00021 0.00000 0.00076 0.00075 1.20301 D104 0.00573 0.00003 0.00000 0.00012 0.00012 0.00585 D105 -3.13041 0.00000 0.00000 0.00471 0.00472 -3.12569 D106 2.68955 0.00021 0.00000 -0.00030 -0.00031 2.68924 D107 -0.44658 0.00019 0.00000 0.00430 0.00429 -0.44230 D108 -0.00383 0.00004 0.00000 -0.00533 -0.00534 -0.00917 D109 3.13344 0.00006 0.00000 -0.00897 -0.00898 3.12446 D110 1.19838 -0.00018 0.00000 -0.00209 -0.00207 1.19631 D111 0.00062 -0.00010 0.00000 0.00835 0.00836 0.00898 D112 -3.14050 -0.00019 0.00000 0.01577 0.01580 -3.12470 D113 0.19506 0.00005 0.00000 -0.00235 -0.00233 0.19273 D114 1.51977 0.00012 0.00000 0.00245 0.00240 1.52217 D115 -1.62246 0.00024 0.00000 -0.00744 -0.00751 -1.62997 Item Value Threshold Converged? Maximum Force 0.003472 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.061449 0.001800 NO RMS Displacement 0.012295 0.001200 NO Predicted change in Energy=-1.070615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904977 0.463605 -0.085798 2 6 0 -0.501594 0.368249 -1.420269 3 6 0 0.587649 -0.445622 -1.722392 4 6 0 1.710143 -0.578403 -0.750657 5 6 0 1.272076 -0.469323 0.703981 6 6 0 -0.194087 -0.258642 0.870256 7 1 0 -1.851987 0.960369 0.174613 8 1 0 -1.125661 0.792843 -2.221287 9 1 0 -0.586589 -0.348848 1.896477 10 1 0 0.821256 -0.684978 -2.772796 11 1 0 1.795151 0.406349 1.181180 12 1 0 1.597177 -1.381618 1.271285 13 1 0 2.450129 0.240351 -0.974832 14 1 0 2.250383 -1.548370 -0.915925 15 6 0 -0.747539 -2.225247 0.162862 16 6 0 -0.341238 -2.323452 -1.182076 17 1 0 -0.229983 -2.652420 1.025465 18 1 0 0.549158 -2.838688 -1.551023 19 6 0 -1.573018 -2.251496 -2.015568 20 6 0 -2.230866 -2.092096 0.160757 21 8 0 -2.690944 -2.104750 -1.170820 22 8 0 -3.085904 -1.988950 1.025613 23 8 0 -1.804441 -2.299681 -3.212998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397363 0.000000 3 C 2.394382 1.392880 0.000000 4 C 2.892519 2.497261 1.490602 0.000000 5 C 2.496730 2.891344 2.521168 1.523080 0.000000 6 C 1.393213 2.394590 2.714387 2.521051 1.490526 7 H 1.100644 2.172054 3.395182 3.989074 3.476208 8 H 2.171961 1.100623 2.172124 3.476328 3.987405 9 H 2.165840 3.394445 3.805840 3.512121 2.211606 10 H 3.393977 2.165306 1.102367 2.211453 3.512510 11 H 2.983153 3.470450 3.258013 2.170013 1.126112 12 H 3.392240 3.835536 3.295047 2.178569 1.122411 13 H 3.478069 2.987882 2.120905 1.126140 2.170221 14 H 3.833204 3.391338 2.152006 1.122502 2.178422 15 C 2.704911 3.048445 2.916157 3.096258 2.730371 16 C 3.047509 2.706973 2.163565 2.727541 3.098029 17 H 3.376408 3.896130 3.617899 3.349663 2.669353 18 H 3.894423 3.377221 2.399503 2.664087 3.349857 19 C 3.397361 2.892299 2.831186 3.895945 4.320492 20 C 2.889702 3.397547 3.768442 4.318969 3.898601 21 O 3.311102 3.312280 3.715657 4.677161 4.679212 22 O 3.465069 4.268183 4.840288 5.305360 4.626522 23 O 4.268977 3.468305 3.373652 4.623659 5.306401 6 7 8 9 10 6 C 0.000000 7 H 2.172220 0.000000 8 H 3.395746 2.509174 0.000000 9 H 1.102418 2.506012 4.306976 0.000000 10 H 3.805853 4.305882 2.505714 4.888469 0.000000 11 H 2.120366 3.823837 4.500812 2.598972 4.215850 12 H 2.151866 4.310954 4.933578 2.495258 4.176357 13 H 3.262702 4.510860 3.826901 4.220573 2.596562 14 H 3.290787 4.930770 4.310792 4.170956 2.497163 15 C 2.162002 3.371660 3.864714 2.559727 3.667647 16 C 2.914989 3.860887 3.377362 3.665617 2.562495 17 H 2.399073 4.050566 4.818036 2.488428 4.404852 18 H 3.615473 4.814162 4.054910 4.401646 2.491031 19 C 3.768408 3.897537 3.083901 4.460629 2.959716 20 C 2.830797 3.075920 3.901088 2.958933 4.461072 21 O 3.715966 3.450940 3.456824 4.113370 4.113104 22 O 3.373530 3.308358 4.703540 3.113666 5.603049 23 O 4.840666 4.701712 3.317821 5.603183 3.113732 11 12 13 14 15 11 H 0.000000 12 H 1.801149 0.000000 13 H 2.259412 2.898854 0.000000 14 H 2.902760 2.288749 1.800804 0.000000 15 C 3.798360 2.727270 4.195069 3.257220 0.000000 16 C 4.195348 3.265498 3.795756 2.718103 1.408397 17 H 3.671713 2.239169 4.421800 3.337685 1.092897 18 H 4.421278 3.344670 3.664174 2.227652 2.234980 19 C 5.350505 4.648680 4.845425 4.040049 2.329735 20 C 4.846886 4.048699 5.351784 4.640741 1.489293 21 O 5.653545 4.987462 5.654073 4.979081 2.360096 22 O 5.439334 4.728684 6.294381 5.695581 2.503623 23 O 6.291936 5.702862 5.437142 4.720446 3.538222 16 17 18 19 20 16 C 0.000000 17 H 2.234689 0.000000 18 H 1.092884 2.698157 0.000000 19 C 1.489017 3.348487 2.250385 0.000000 20 C 2.329683 2.250603 3.349049 2.279159 0.000000 21 O 2.359889 3.343642 3.343872 1.408862 1.408876 22 O 3.538217 2.931975 4.535944 3.406837 1.220535 23 O 2.503233 4.535186 2.931232 1.220540 3.406928 21 22 23 21 O 0.000000 22 O 2.234664 0.000000 23 O 2.234810 4.438978 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 -0.844216 0.700249 1.434586 2 6 0 -0.845491 -0.697112 1.436730 3 6 0 -1.303518 -1.356941 0.298770 4 6 0 -2.401279 -0.762285 -0.515598 5 6 0 -2.403778 0.760792 -0.514199 6 6 0 -1.303543 1.357444 0.295219 7 1 0 -0.342832 1.256996 2.240851 8 1 0 -0.348681 -1.252164 2.246957 9 1 0 -1.153359 2.444327 0.188197 10 1 0 -1.153584 -2.444137 0.195145 11 1 0 -3.377242 1.126822 -0.082323 12 1 0 -2.359007 1.144804 -1.567925 13 1 0 -3.376244 -1.132574 -0.090720 14 1 0 -2.349288 -1.143924 -1.569951 15 6 0 0.277442 0.703983 -1.026798 16 6 0 0.277388 -0.704414 -1.026356 17 1 0 -0.141611 1.348399 -1.803681 18 1 0 -0.143291 -1.349756 -1.801572 19 6 0 1.466769 -1.139784 -0.243416 20 6 0 1.466945 1.139375 -0.243531 21 8 0 2.154660 -0.000243 0.218260 22 8 0 1.949426 2.219196 0.057973 23 8 0 1.949018 -2.219782 0.057841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579970 0.8581598 0.6509589 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 468.6328623291 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002172 0.001377 0.002534 Ang= -0.41 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) = -0.515031660015E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 0.000080150 -0.000237035 0.000166731 2 6 -0.000009372 -0.000003872 0.000071951 3 6 0.000181641 0.000119449 -0.000006514 4 6 -0.000052185 -0.000014239 0.000041953 5 6 -0.000076019 -0.000041479 -0.000105250 6 6 -0.000143882 0.000259503 -0.000077587 7 1 0.000067333 0.000114578 -0.000016273 8 1 -0.000030264 -0.000020064 0.000005787 9 1 0.000017344 0.000015058 -0.000029827 10 1 0.000009563 -0.000043025 0.000003555 11 1 0.000014064 -0.000016682 0.000016166 12 1 -0.000019195 -0.000005154 -0.000023443 13 1 -0.000050947 0.000002063 0.000016161 14 1 -0.000013114 0.000034886 -0.000013158 15 6 0.000077234 -0.000114579 -0.000080975 16 6 0.000057036 -0.000071396 0.000077634 17 1 0.000044884 0.000041548 0.000028943 18 1 -0.000001746 -0.000032824 0.000008700 19 6 0.000034321 0.000013023 -0.000053501 20 6 0.000040201 0.000000076 0.000006914 21 8 -0.000155060 0.000010417 -0.000025149 22 8 -0.000032036 -0.000002562 0.000076413 23 8 -0.000039951 -0.000007690 -0.000089231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259503 RMS 0.000074404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232872 RMS 0.000031463 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 14 15 16 17 19 20 22 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04840 0.00086 0.00263 0.00688 0.00909 Eigenvalues --- 0.01544 0.01813 0.02362 0.02768 0.02961 Eigenvalues --- 0.03020 0.03072 0.03279 0.03519 0.03722 Eigenvalues --- 0.04002 0.04316 0.04563 0.05007 0.05299 Eigenvalues --- 0.05555 0.05891 0.06211 0.06557 0.07108 Eigenvalues --- 0.07225 0.07411 0.08291 0.08707 0.08837 Eigenvalues --- 0.10093 0.10255 0.10675 0.10926 0.12609 Eigenvalues --- 0.13254 0.14695 0.15664 0.18296 0.22583 Eigenvalues --- 0.24082 0.25014 0.27138 0.30220 0.30796 Eigenvalues --- 0.31308 0.31440 0.31453 0.32146 0.32200 Eigenvalues --- 0.32688 0.32697 0.33171 0.33354 0.34026 Eigenvalues --- 0.34202 0.35336 0.40913 0.41789 0.47401 Eigenvalues --- 0.60054 0.87590 0.997031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R9 R4 D107 D88 1 0.46557 0.46098 0.22409 0.18137 0.16127 D90 D97 D106 D98 D99 1 -0.16042 -0.15142 0.13696 -0.13532 -0.12138 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02869 0.06088 0.00012 -0.04840 2 R2 0.04835 -0.10463 0.00006 0.00086 3 R3 -0.00501 -0.00217 0.00004 0.00263 4 R4 0.20059 0.22409 0.00001 0.00688 5 R5 0.04525 -0.10201 -0.00001 0.00909 6 R6 -0.00232 -0.00164 0.00003 0.01544 7 R7 0.01682 -0.03134 0.00001 0.01813 8 R8 0.00589 -0.00522 0.00001 0.02362 9 R9 -0.21732 0.46098 0.00003 0.02768 10 R10 0.00316 -0.01165 0.00001 0.02961 11 R11 -0.00201 -0.00468 -0.00002 0.03020 12 R12 -0.00201 0.00184 0.00001 0.03072 13 R13 0.01881 -0.02713 0.00003 0.03279 14 R14 -0.00240 -0.00095 0.00000 0.03519 15 R15 -0.00128 -0.00177 0.00001 0.03722 16 R16 0.00588 -0.00801 0.00004 0.04002 17 R17 -0.24328 0.46557 -0.00005 0.04316 18 R18 0.44881 0.02532 0.00001 0.04563 19 R19 0.16531 0.04313 0.00001 0.05007 20 R20 0.06006 -0.07787 -0.00001 0.05299 21 R21 0.01190 -0.00331 0.00001 0.05555 22 R22 0.00315 0.00473 0.00002 0.05891 23 R23 0.00801 -0.00711 0.00003 0.06211 24 R24 0.00254 0.01758 0.00000 0.06557 25 R25 0.00036 0.02155 -0.00001 0.07108 26 R26 0.00110 0.00899 -0.00001 0.07225 27 R27 -0.00073 0.02224 0.00004 0.07411 28 R28 -0.00019 0.00899 0.00003 0.08291 29 A1 -0.01396 0.02009 -0.00002 0.08707 30 A2 0.02894 -0.01625 0.00000 0.08837 31 A3 0.00449 -0.01225 -0.00002 0.10093 32 A4 -0.01240 -0.00832 0.00003 0.10255 33 A5 -0.08285 0.05387 0.00003 0.10675 34 A6 0.08436 -0.06366 0.00004 0.10926 35 A7 -0.01613 0.01793 0.00005 0.12609 36 A8 0.02318 -0.02253 0.00009 0.13254 37 A9 -0.00421 0.00305 0.00000 0.14695 38 A10 -0.03909 0.01749 0.00001 0.15664 39 A11 -0.01378 0.02017 -0.00002 0.18296 40 A12 0.05392 -0.03724 -0.00004 0.22583 41 A13 -0.00135 0.01773 0.00000 0.24082 42 A14 0.05391 -0.03970 -0.00004 0.25014 43 A15 0.03179 -0.06651 -0.00001 0.27138 44 A16 -0.01738 0.01503 -0.00002 0.30220 45 A17 0.00607 -0.00556 -0.00013 0.30796 46 A18 -0.00106 0.01238 0.00000 0.31308 47 A19 0.00238 -0.01003 -0.00001 0.31440 48 A20 0.01061 -0.01379 -0.00003 0.31453 49 A21 0.00036 0.00109 -0.00006 0.32146 50 A22 -0.01028 0.01841 0.00000 0.32200 51 A23 0.00097 -0.00122 0.00003 0.32688 52 A24 0.00422 -0.00174 -0.00002 0.32697 53 A25 0.00439 -0.00768 0.00009 0.33171 54 A26 -0.00235 0.01011 -0.00006 0.33354 55 A27 0.00399 -0.02075 0.00001 0.34026 56 A28 -0.03804 0.00917 -0.00002 0.34202 57 A29 -0.01364 0.03057 -0.00019 0.35336 58 A30 0.07266 -0.02850 -0.00006 0.40913 59 A31 0.00007 0.01623 0.00003 0.41789 60 A32 0.04820 -0.03126 0.00024 0.47401 61 A33 0.01084 -0.08530 -0.00002 0.60054 62 A34 -0.07475 0.06595 0.00006 0.87590 63 A35 -0.06343 0.04917 0.00012 0.99703 64 A36 -0.01509 -0.03004 0.000001000.00000 65 A37 0.08025 -0.07524 0.000001000.00000 66 A38 0.08462 -0.04072 0.000001000.00000 67 A39 -0.04127 0.02920 0.000001000.00000 68 A40 -0.00688 0.02560 0.000001000.00000 69 A41 -0.02707 0.01926 0.000001000.00000 70 A42 0.02143 -0.00859 0.000001000.00000 71 A43 0.05931 -0.09018 0.000001000.00000 72 A44 0.06961 -0.05012 0.000001000.00000 73 A45 -0.04429 0.04103 0.000001000.00000 74 A46 -0.01138 0.00797 0.000001000.00000 75 A47 -0.01877 0.02722 0.000001000.00000 76 A48 -0.02846 0.05751 0.000001000.00000 77 A49 0.00642 -0.00869 0.000001000.00000 78 A50 0.00240 0.01405 0.000001000.00000 79 A51 -0.00887 -0.00569 0.000001000.00000 80 A52 -0.07213 0.02995 0.000001000.00000 81 A53 0.02869 -0.00078 0.000001000.00000 82 A54 0.04743 -0.03403 0.000001000.00000 83 A55 0.00367 -0.01408 0.000001000.00000 84 A56 0.00516 0.02792 0.000001000.00000 85 A57 -0.00885 -0.01373 0.000001000.00000 86 A58 0.00823 -0.01049 0.000001000.00000 87 A59 -0.02894 0.02627 0.000001000.00000 88 D1 -0.01206 -0.01486 0.000001000.00000 89 D2 0.00621 -0.02473 0.000001000.00000 90 D3 -0.02755 0.01513 0.000001000.00000 91 D4 -0.00928 0.00526 0.000001000.00000 92 D5 0.08004 -0.07025 0.000001000.00000 93 D6 0.09832 -0.08012 0.000001000.00000 94 D7 0.12640 -0.08410 0.000001000.00000 95 D8 -0.02015 0.07851 0.000001000.00000 96 D9 0.03422 -0.03219 0.000001000.00000 97 D10 0.14617 -0.11501 0.000001000.00000 98 D11 -0.00038 0.04761 0.000001000.00000 99 D12 0.05400 -0.06310 0.000001000.00000 100 D13 0.09172 -0.07557 0.000001000.00000 101 D14 -0.05483 0.08704 0.000001000.00000 102 D15 0.02566 -0.04852 0.000001000.00000 103 D16 0.00979 -0.02055 0.000001000.00000 104 D17 -0.03186 0.00470 0.000001000.00000 105 D18 0.01863 -0.02232 0.000001000.00000 106 D19 0.02218 -0.00570 0.000001000.00000 107 D20 0.00707 0.01872 0.000001000.00000 108 D21 0.03636 -0.04768 0.000001000.00000 109 D22 0.03990 -0.03106 0.000001000.00000 110 D23 0.02480 -0.00664 0.000001000.00000 111 D24 0.06277 -0.05061 0.000001000.00000 112 D25 0.06631 -0.03399 0.000001000.00000 113 D26 0.05121 -0.00957 0.000001000.00000 114 D27 -0.13072 0.10733 0.000001000.00000 115 D28 0.02422 -0.05458 0.000001000.00000 116 D29 -0.04326 0.04198 0.000001000.00000 117 D30 -0.15182 0.11982 0.000001000.00000 118 D31 0.00312 -0.04210 0.000001000.00000 119 D32 -0.06437 0.05446 0.000001000.00000 120 D33 0.15059 -0.09985 0.000001000.00000 121 D34 0.15426 -0.09278 0.000001000.00000 122 D35 0.15101 -0.09746 0.000001000.00000 123 D36 -0.00115 0.05681 0.000001000.00000 124 D37 0.00252 0.06388 0.000001000.00000 125 D38 -0.00073 0.05920 0.000001000.00000 126 D39 0.06256 -0.03573 0.000001000.00000 127 D40 0.06622 -0.02865 0.000001000.00000 128 D41 0.06298 -0.03334 0.000001000.00000 129 D42 0.01382 0.00371 0.000001000.00000 130 D43 0.03408 -0.00403 0.000001000.00000 131 D44 0.03664 -0.01081 0.000001000.00000 132 D45 -0.00689 0.00784 0.000001000.00000 133 D46 0.01336 0.00010 0.000001000.00000 134 D47 0.01592 -0.00667 0.000001000.00000 135 D48 0.00800 0.00679 0.000001000.00000 136 D49 0.02825 -0.00095 0.000001000.00000 137 D50 0.03081 -0.00773 0.000001000.00000 138 D51 -0.03680 0.00623 0.000001000.00000 139 D52 -0.03638 0.00490 0.000001000.00000 140 D53 -0.04414 0.03160 0.000001000.00000 141 D54 -0.03870 0.00190 0.000001000.00000 142 D55 -0.03829 0.00057 0.000001000.00000 143 D56 -0.04604 0.02726 0.000001000.00000 144 D57 -0.03089 -0.01037 0.000001000.00000 145 D58 -0.03047 -0.01170 0.000001000.00000 146 D59 -0.03823 0.01500 0.000001000.00000 147 D60 -0.02251 -0.02318 0.000001000.00000 148 D61 -0.03795 -0.00496 0.000001000.00000 149 D62 -0.02933 -0.02351 0.000001000.00000 150 D63 -0.09507 0.08480 0.000001000.00000 151 D64 0.04887 -0.07526 0.000001000.00000 152 D65 0.01147 0.03444 0.000001000.00000 153 D66 -0.09723 0.08944 0.000001000.00000 154 D67 0.04671 -0.07063 0.000001000.00000 155 D68 0.00932 0.03907 0.000001000.00000 156 D69 -0.09129 0.06584 0.000001000.00000 157 D70 0.05265 -0.09422 0.000001000.00000 158 D71 0.01526 0.01548 0.000001000.00000 159 D72 -0.01212 0.00454 0.000001000.00000 160 D73 -0.02890 0.00063 0.000001000.00000 161 D74 -0.03455 0.00268 0.000001000.00000 162 D75 0.00515 0.00597 0.000001000.00000 163 D76 -0.01163 0.00206 0.000001000.00000 164 D77 -0.01728 0.00412 0.000001000.00000 165 D78 -0.00657 0.01029 0.000001000.00000 166 D79 -0.02335 0.00638 0.000001000.00000 167 D80 -0.02901 0.00843 0.000001000.00000 168 D81 0.06369 -0.02742 0.000001000.00000 169 D82 0.10981 -0.08308 0.000001000.00000 170 D83 -0.00173 -0.00572 0.000001000.00000 171 D84 0.07337 -0.11287 0.000001000.00000 172 D85 -0.08431 0.05100 0.000001000.00000 173 D86 -0.07637 0.10456 0.000001000.00000 174 D87 -0.00127 -0.00259 0.000001000.00000 175 D88 -0.15894 0.16127 0.000001000.00000 176 D89 0.08454 -0.05327 0.000001000.00000 177 D90 0.15964 -0.16042 0.000001000.00000 178 D91 0.00197 0.00344 0.000001000.00000 179 D92 0.01748 -0.02606 0.000001000.00000 180 D93 0.01560 -0.01212 0.000001000.00000 181 D94 -0.00254 -0.00107 0.000001000.00000 182 D95 0.00219 0.01503 0.000001000.00000 183 D96 0.00031 0.02897 0.000001000.00000 184 D97 0.15274 -0.15142 0.000001000.00000 185 D98 0.15746 -0.13532 0.000001000.00000 186 D99 0.15558 -0.12138 0.000001000.00000 187 D100 -0.10761 0.07003 0.000001000.00000 188 D101 0.06888 -0.10987 0.000001000.00000 189 D102 -0.05325 0.00613 0.000001000.00000 190 D103 -0.04738 0.05055 0.000001000.00000 191 D104 -0.00551 -0.02084 0.000001000.00000 192 D105 0.00036 0.02357 0.000001000.00000 193 D106 -0.16125 0.13696 0.000001000.00000 194 D107 -0.15538 0.18137 0.000001000.00000 195 D108 0.00679 0.03035 0.000001000.00000 196 D109 0.00219 -0.00467 0.000001000.00000 197 D110 -0.07242 0.00402 0.000001000.00000 198 D111 -0.00558 -0.02822 0.000001000.00000 199 D112 -0.00417 -0.03952 0.000001000.00000 200 D113 -0.02775 -0.00028 0.000001000.00000 201 D114 -0.08441 0.01239 0.000001000.00000 202 D115 -0.08633 0.02710 0.000001000.00000 RFO step: Lambda0=3.027278103D-07 Lambda=-4.86639528D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00387037 RMS(Int)= 0.00001225 Iteration 2 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64063 -0.00001 0.00000 -0.00062 -0.00062 2.64002 R2 2.63279 -0.00023 0.00000 -0.00084 -0.00084 2.63195 R3 2.07992 -0.00001 0.00000 -0.00011 -0.00010 2.07981 R4 5.46075 0.00000 0.00000 0.01097 0.01097 5.47171 R5 2.63216 0.00003 0.00000 0.00116 0.00116 2.63332 R6 2.07988 0.00001 0.00000 0.00007 0.00007 2.07994 R7 2.81683 -0.00011 0.00000 -0.00050 -0.00050 2.81633 R8 2.08317 0.00001 0.00000 0.00009 0.00009 2.08326 R9 4.08855 0.00005 0.00000 -0.00063 -0.00063 4.08791 R10 2.87820 -0.00009 0.00000 -0.00070 -0.00069 2.87751 R11 2.12810 -0.00004 0.00000 -0.00018 -0.00018 2.12792 R12 2.12122 -0.00002 0.00000 -0.00022 -0.00022 2.12101 R13 2.81669 -0.00006 0.00000 0.00016 0.00016 2.81685 R14 2.12804 0.00000 0.00000 -0.00011 -0.00011 2.12793 R15 2.12105 -0.00001 0.00000 0.00004 0.00004 2.12109 R16 2.08327 -0.00004 0.00000 -0.00018 -0.00018 2.08309 R17 4.08559 0.00005 0.00000 -0.00094 -0.00094 4.08465 R18 6.25189 0.00003 0.00000 0.03187 0.03187 6.28377 R19 4.20965 0.00000 0.00000 0.00692 0.00692 4.21658 R20 2.66148 -0.00001 0.00000 -0.00012 -0.00012 2.66136 R21 2.06528 0.00003 0.00000 0.00020 0.00020 2.06547 R22 2.81436 0.00005 0.00000 0.00044 0.00044 2.81480 R23 2.06525 0.00000 0.00000 0.00006 0.00006 2.06531 R24 2.81383 0.00013 0.00000 0.00053 0.00053 2.81437 R25 2.66236 0.00010 0.00000 0.00024 0.00024 2.66260 R26 2.30649 0.00010 0.00000 0.00002 0.00002 2.30651 R27 2.66239 0.00010 0.00000 0.00013 0.00013 2.66252 R28 2.30648 0.00007 0.00000 -0.00004 -0.00004 2.30644 A1 2.06311 0.00001 0.00000 0.00011 0.00010 2.06321 A2 2.10033 -0.00001 0.00000 -0.00008 -0.00007 2.10026 A3 1.72499 0.00000 0.00000 -0.00252 -0.00252 1.72247 A4 2.10673 0.00000 0.00000 0.00047 0.00046 2.10719 A5 1.28396 0.00001 0.00000 -0.00111 -0.00111 1.28285 A6 1.55499 0.00002 0.00000 0.00630 0.00630 1.56130 A7 2.06322 0.00001 0.00000 -0.00003 -0.00004 2.06318 A8 2.10021 -0.00002 0.00000 -0.00027 -0.00027 2.09994 A9 2.10710 0.00001 0.00000 0.00035 0.00035 2.10745 A10 2.09386 -0.00004 0.00000 -0.00133 -0.00133 2.09253 A11 2.09355 0.00003 0.00000 0.00076 0.00076 2.09431 A12 1.68830 0.00000 0.00000 0.00067 0.00067 1.68897 A13 2.02891 0.00001 0.00000 0.00039 0.00039 2.02930 A14 1.65408 0.00000 0.00000 0.00065 0.00064 1.65473 A15 1.71175 -0.00002 0.00000 -0.00090 -0.00089 1.71086 A16 1.98192 -0.00001 0.00000 -0.00019 -0.00020 1.98172 A17 1.87579 0.00000 0.00000 -0.00047 -0.00046 1.87534 A18 1.92135 0.00000 0.00000 0.00006 0.00005 1.92140 A19 1.90397 -0.00001 0.00000 -0.00036 -0.00036 1.90361 A20 1.91870 0.00001 0.00000 0.00048 0.00050 1.91920 A21 1.85739 0.00001 0.00000 0.00049 0.00049 1.85788 A22 1.98186 0.00005 0.00000 0.00042 0.00040 1.98226 A23 1.90372 -0.00001 0.00000 0.00001 0.00001 1.90373 A24 1.91899 -0.00002 0.00000 -0.00042 -0.00041 1.91858 A25 1.87519 -0.00002 0.00000 0.00062 0.00063 1.87583 A26 1.92135 -0.00001 0.00000 -0.00020 -0.00020 1.92115 A27 1.85805 0.00001 0.00000 -0.00047 -0.00047 1.85758 A28 2.09282 0.00000 0.00000 0.00061 0.00061 2.09343 A29 2.09387 0.00000 0.00000 -0.00031 -0.00032 2.09355 A30 1.68746 0.00004 0.00000 0.00200 0.00200 1.68947 A31 2.02918 0.00000 0.00000 -0.00039 -0.00039 2.02879 A32 1.65764 -0.00005 0.00000 -0.00280 -0.00281 1.65483 A33 1.71025 0.00000 0.00000 0.00096 0.00096 1.71121 A34 1.55021 -0.00001 0.00000 -0.00604 -0.00605 1.54416 A35 1.74665 0.00003 0.00000 -0.00413 -0.00414 1.74250 A36 1.87762 0.00001 0.00000 -0.00104 -0.00104 1.87658 A37 1.54686 0.00001 0.00000 -0.00014 -0.00014 1.54672 A38 1.74579 -0.00004 0.00000 0.00338 0.00338 1.74917 A39 2.20167 -0.00001 0.00000 -0.00018 -0.00018 2.20148 A40 1.86734 0.00002 0.00000 -0.00005 -0.00005 1.86729 A41 2.10334 0.00000 0.00000 -0.00076 -0.00076 2.10258 A42 1.87740 -0.00003 0.00000 0.00111 0.00111 1.87850 A43 1.54588 0.00001 0.00000 0.00035 0.00035 1.54623 A44 1.74511 0.00001 0.00000 -0.00114 -0.00114 1.74396 A45 2.20221 0.00000 0.00000 -0.00079 -0.00079 2.20142 A46 1.86766 0.00001 0.00000 -0.00015 -0.00015 1.86751 A47 2.10341 0.00000 0.00000 0.00077 0.00077 2.10418 A48 1.82644 -0.00003 0.00000 0.00250 0.00248 1.82892 A49 1.90267 -0.00002 0.00000 0.00030 0.00030 1.90297 A50 2.35196 0.00003 0.00000 0.00014 0.00014 2.35210 A51 2.02852 -0.00002 0.00000 -0.00044 -0.00044 2.02808 A52 1.18338 -0.00001 0.00000 -0.00238 -0.00238 1.18099 A53 1.64801 0.00004 0.00000 -0.00034 -0.00034 1.64767 A54 1.88299 -0.00002 0.00000 0.00431 0.00431 1.88730 A55 1.90263 0.00001 0.00000 0.00030 0.00030 1.90293 A56 2.35222 -0.00001 0.00000 -0.00017 -0.00017 2.35205 A57 2.02829 -0.00001 0.00000 -0.00015 -0.00015 2.02814 A58 1.88443 -0.00003 0.00000 -0.00042 -0.00042 1.88400 A59 1.19371 0.00001 0.00000 -0.00308 -0.00309 1.19062 D1 0.00208 -0.00001 0.00000 -0.00360 -0.00360 -0.00153 D2 2.97459 0.00000 0.00000 -0.00330 -0.00330 2.97129 D3 -2.96808 -0.00004 0.00000 -0.00694 -0.00694 -2.97502 D4 0.00444 -0.00003 0.00000 -0.00663 -0.00663 -0.00219 D5 -1.32478 -0.00002 0.00000 -0.00105 -0.00105 -1.32583 D6 1.64774 -0.00001 0.00000 -0.00075 -0.00074 1.64700 D7 0.58743 -0.00002 0.00000 0.00040 0.00039 0.58782 D8 -2.95433 -0.00002 0.00000 0.00005 0.00005 -2.95428 D9 -1.15234 0.00002 0.00000 0.00234 0.00234 -1.14999 D10 -2.72626 0.00001 0.00000 0.00369 0.00368 -2.72257 D11 0.01517 0.00002 0.00000 0.00334 0.00334 0.01851 D12 1.81716 0.00005 0.00000 0.00563 0.00563 1.82280 D13 2.18172 -0.00002 0.00000 -0.00317 -0.00318 2.17854 D14 -1.36004 -0.00002 0.00000 -0.00352 -0.00352 -1.36356 D15 1.92946 0.00002 0.00000 -0.00106 -0.00105 1.92841 D16 -1.03637 -0.00001 0.00000 -0.00444 -0.00443 -1.04080 D17 0.18912 0.00001 0.00000 -0.00185 -0.00184 0.18729 D18 1.31188 -0.00001 0.00000 0.00272 0.00272 1.31460 D19 -0.58606 -0.00001 0.00000 0.00212 0.00212 -0.58394 D20 -2.66952 -0.00001 0.00000 0.00126 0.00126 -2.66826 D21 -0.72890 -0.00002 0.00000 0.00200 0.00200 -0.72690 D22 -2.62684 -0.00002 0.00000 0.00140 0.00140 -2.62544 D23 1.57289 -0.00002 0.00000 0.00054 0.00054 1.57343 D24 -2.86672 -0.00001 0.00000 0.00354 0.00354 -2.86318 D25 1.51853 -0.00001 0.00000 0.00294 0.00294 1.52147 D26 -0.56493 -0.00001 0.00000 0.00208 0.00208 -0.56285 D27 -0.58776 0.00002 0.00000 -0.00037 -0.00036 -0.58812 D28 2.95276 0.00000 0.00000 0.00007 0.00007 2.95283 D29 1.14856 0.00001 0.00000 0.00051 0.00051 1.14907 D30 2.72361 0.00002 0.00000 -0.00062 -0.00061 2.72300 D31 -0.01906 -0.00001 0.00000 -0.00018 -0.00018 -0.01924 D32 -1.82326 0.00001 0.00000 0.00027 0.00027 -1.82300 D33 0.55822 -0.00003 0.00000 0.00759 0.00759 0.56580 D34 -1.54927 -0.00001 0.00000 0.00848 0.00848 -1.54078 D35 2.71788 -0.00002 0.00000 0.00813 0.00813 2.72601 D36 -2.96804 0.00000 0.00000 0.00727 0.00727 -2.96077 D37 1.20767 0.00002 0.00000 0.00816 0.00816 1.21583 D38 -0.80837 0.00001 0.00000 0.00781 0.00781 -0.80056 D39 -1.19757 -0.00001 0.00000 0.00667 0.00667 -1.19090 D40 2.97814 0.00000 0.00000 0.00756 0.00756 2.98570 D41 0.96210 0.00000 0.00000 0.00721 0.00721 0.96931 D42 -1.00338 0.00002 0.00000 0.00296 0.00296 -1.00042 D43 3.05109 0.00003 0.00000 0.00344 0.00344 3.05454 D44 0.94352 0.00002 0.00000 0.00268 0.00268 0.94620 D45 1.10796 -0.00002 0.00000 0.00184 0.00184 1.10980 D46 -1.12074 -0.00001 0.00000 0.00232 0.00232 -1.11842 D47 3.05486 -0.00001 0.00000 0.00156 0.00156 3.05642 D48 -3.12633 -0.00001 0.00000 0.00222 0.00222 -3.12412 D49 0.92814 0.00000 0.00000 0.00269 0.00270 0.93084 D50 -1.17943 -0.00001 0.00000 0.00193 0.00193 -1.17750 D51 0.00548 -0.00002 0.00000 -0.01031 -0.01031 -0.00482 D52 -2.08508 -0.00001 0.00000 -0.01138 -0.01138 -2.09646 D53 2.16676 -0.00001 0.00000 -0.01058 -0.01059 2.15617 D54 2.09703 -0.00003 0.00000 -0.01127 -0.01127 2.08576 D55 0.00646 -0.00002 0.00000 -0.01234 -0.01234 -0.00588 D56 -2.02488 -0.00002 0.00000 -0.01155 -0.01155 -2.03643 D57 -2.15563 -0.00002 0.00000 -0.01061 -0.01061 -2.16623 D58 2.03699 -0.00002 0.00000 -0.01168 -0.01168 2.02531 D59 0.00565 -0.00001 0.00000 -0.01089 -0.01089 -0.00523 D60 -0.58793 -0.00002 0.00000 -0.00703 -0.00701 -0.59495 D61 1.60805 -0.00002 0.00000 -0.00688 -0.00688 1.60117 D62 -2.61555 -0.00002 0.00000 -0.00678 -0.00677 -2.62231 D63 -0.56586 0.00001 0.00000 0.00684 0.00684 -0.55902 D64 2.96156 0.00001 0.00000 0.00716 0.00716 2.96873 D65 1.19088 0.00003 0.00000 0.00761 0.00761 1.19850 D66 1.54085 0.00001 0.00000 0.00754 0.00754 1.54839 D67 -1.21491 0.00000 0.00000 0.00787 0.00787 -1.20704 D68 -2.98559 0.00002 0.00000 0.00832 0.00832 -2.97727 D69 -2.72586 0.00000 0.00000 0.00723 0.00723 -2.71862 D70 0.80157 0.00000 0.00000 0.00756 0.00756 0.80912 D71 -0.96911 0.00002 0.00000 0.00801 0.00801 -0.96110 D72 1.00558 -0.00001 0.00000 0.00165 0.00165 1.00724 D73 -3.04906 -0.00001 0.00000 0.00118 0.00118 -3.04788 D74 -0.94132 -0.00001 0.00000 0.00064 0.00065 -0.94067 D75 -1.10523 -0.00001 0.00000 0.00121 0.00122 -1.10401 D76 1.12331 -0.00001 0.00000 0.00074 0.00075 1.12406 D77 -3.05213 -0.00001 0.00000 0.00020 0.00021 -3.05192 D78 3.12832 0.00000 0.00000 0.00202 0.00202 3.13034 D79 -0.92632 0.00000 0.00000 0.00155 0.00155 -0.92477 D80 1.18142 0.00000 0.00000 0.00101 0.00101 1.18243 D81 -0.49914 -0.00001 0.00000 0.00344 0.00343 -0.49571 D82 -0.35423 0.00000 0.00000 0.00943 0.00942 -0.34481 D83 -0.00104 0.00004 0.00000 -0.00258 -0.00258 -0.00363 D84 1.77023 0.00003 0.00000 -0.00159 -0.00160 1.76864 D85 -1.86301 0.00004 0.00000 -0.00169 -0.00169 -1.86470 D86 -1.77353 0.00002 0.00000 -0.00147 -0.00147 -1.77501 D87 -0.00225 0.00001 0.00000 -0.00049 -0.00049 -0.00274 D88 2.64768 0.00002 0.00000 -0.00058 -0.00058 2.64710 D89 1.86165 0.00000 0.00000 0.00078 0.00078 1.86243 D90 -2.65025 -0.00001 0.00000 0.00177 0.00176 -2.64849 D91 -0.00032 0.00000 0.00000 0.00168 0.00167 0.00136 D92 1.94959 0.00000 0.00000 -0.00234 -0.00234 1.94725 D93 -1.20201 0.00000 0.00000 -0.00494 -0.00494 -1.20695 D94 -1.52360 -0.00003 0.00000 -0.00116 -0.00115 -1.52475 D95 -0.00531 0.00000 0.00000 -0.00255 -0.00255 -0.00786 D96 3.12627 0.00001 0.00000 -0.00515 -0.00515 3.12112 D97 2.07815 -0.00005 0.00000 0.00077 0.00077 2.07892 D98 -2.68674 -0.00001 0.00000 -0.00063 -0.00063 -2.68737 D99 0.44484 -0.00001 0.00000 -0.00323 -0.00323 0.44161 D100 -1.25628 0.00001 0.00000 -0.00585 -0.00586 -1.26214 D101 2.43688 -0.00001 0.00000 -0.00544 -0.00544 2.43143 D102 -1.94864 0.00003 0.00000 -0.00099 -0.00099 -1.94963 D103 1.20301 0.00002 0.00000 -0.00094 -0.00094 1.20207 D104 0.00585 0.00000 0.00000 -0.00029 -0.00028 0.00556 D105 -3.12569 -0.00001 0.00000 -0.00023 -0.00023 -3.12592 D106 2.68924 0.00001 0.00000 -0.00088 -0.00088 2.68836 D107 -0.44230 0.00000 0.00000 -0.00082 -0.00083 -0.44312 D108 -0.00917 0.00000 0.00000 -0.00131 -0.00132 -0.01049 D109 3.12446 0.00001 0.00000 -0.00136 -0.00135 3.12310 D110 1.19631 0.00000 0.00000 -0.00030 -0.00030 1.19601 D111 0.00898 0.00000 0.00000 0.00236 0.00236 0.01134 D112 -3.12470 0.00000 0.00000 0.00442 0.00442 -3.12027 D113 0.19273 0.00000 0.00000 -0.00139 -0.00138 0.19135 D114 1.52217 -0.00003 0.00000 -0.00071 -0.00071 1.52146 D115 -1.62997 -0.00003 0.00000 -0.00345 -0.00345 -1.63342 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.018509 0.001800 NO RMS Displacement 0.003872 0.001200 NO Predicted change in Energy=-2.285648D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903136 0.466773 -0.085993 2 6 0 -0.502139 0.368844 -1.420656 3 6 0 0.586906 -0.446193 -1.723183 4 6 0 1.710086 -0.575735 -0.752211 5 6 0 1.271536 -0.473235 0.702375 6 6 0 -0.193812 -0.256974 0.869438 7 1 0 -1.846377 0.969954 0.175544 8 1 0 -1.127558 0.792418 -2.221208 9 1 0 -0.585501 -0.344649 1.896090 10 1 0 0.819407 -0.688014 -2.773317 11 1 0 1.798974 0.396555 1.185354 12 1 0 1.592087 -1.390589 1.264125 13 1 0 2.444784 0.248313 -0.973887 14 1 0 2.255836 -1.541923 -0.920714 15 6 0 -0.748936 -2.223583 0.164889 16 6 0 -0.340475 -2.323325 -1.179212 17 1 0 -0.232603 -2.649902 1.028778 18 1 0 0.550962 -2.838878 -1.545281 19 6 0 -1.571330 -2.253073 -2.014720 20 6 0 -2.232770 -2.093571 0.160307 21 8 0 -2.690927 -2.106173 -1.172007 22 8 0 -3.089563 -1.995148 1.023945 23 8 0 -1.801156 -2.302711 -3.212411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397038 0.000000 3 C 2.394603 1.393495 0.000000 4 C 2.891297 2.496595 1.490336 0.000000 5 C 2.496866 2.891761 2.520472 1.522713 0.000000 6 C 1.392766 2.394001 2.714223 2.521147 1.490612 7 H 1.100588 2.171673 3.395806 3.987269 3.475877 8 H 2.171533 1.100658 2.172918 3.475920 3.988091 9 H 2.165167 3.393644 3.805783 3.512352 2.211352 10 H 3.394466 2.166362 1.102413 2.211511 3.511550 11 H 2.987081 3.476662 3.261736 2.169656 1.126052 12 H 3.390981 3.832681 3.290332 2.177964 1.122433 13 H 3.470541 2.983033 2.120258 1.126045 2.169561 14 H 3.835456 3.392255 2.151722 1.122388 2.178384 15 C 2.706424 3.048859 2.916917 3.098913 2.726704 16 C 3.048994 2.707804 2.163229 2.727856 3.092213 17 H 3.377276 3.896820 3.619560 3.353823 2.665868 18 H 3.895029 3.378466 2.399559 2.663520 3.341773 19 C 3.400593 2.893187 2.829804 3.895520 4.316516 20 C 2.895505 3.399708 3.769875 4.322340 3.898651 21 O 3.315973 3.313356 3.715308 4.678396 4.677703 22 O 3.474691 4.273089 4.843799 5.310941 4.630206 23 O 4.272116 3.469155 3.371542 4.622104 5.302260 6 7 8 9 10 6 C 0.000000 7 H 2.172052 0.000000 8 H 3.394879 2.508514 0.000000 9 H 1.102325 2.505646 4.305681 0.000000 10 H 3.805532 4.307092 2.507424 4.888253 0.000000 11 H 2.120872 3.825844 4.508433 2.596199 4.219824 12 H 2.151813 4.310476 4.930471 2.497050 4.170322 13 H 3.258121 4.500669 3.822760 4.215566 2.599328 14 H 3.294922 4.933503 4.311356 4.176247 2.494920 15 C 2.161504 3.376857 3.864334 2.560109 3.667523 16 C 2.913466 3.866367 3.378330 3.665062 2.561393 17 H 2.398541 4.054088 4.817980 2.488164 4.405866 18 H 3.612725 4.818264 4.057169 4.399518 2.491255 19 C 3.768333 3.906509 3.084573 4.461880 2.956434 20 C 2.834308 3.087834 3.901544 2.963978 4.460663 21 O 3.717878 3.462906 3.456411 4.116917 4.110695 22 O 3.380901 3.325225 4.706486 3.123317 5.604270 23 O 4.840463 4.710692 3.319042 5.604337 3.109244 11 12 13 14 15 11 H 0.000000 12 H 1.800803 0.000000 13 H 2.258621 2.902032 0.000000 14 H 2.898610 2.288446 1.800964 0.000000 15 C 3.794510 2.717092 4.196061 3.266779 0.000000 16 C 4.191200 3.251875 3.796465 2.723644 1.408332 17 H 3.665067 2.229518 4.424784 3.349696 1.093001 18 H 4.413833 3.327799 3.666579 2.231315 2.234503 19 C 5.349761 4.637015 4.844526 4.043486 2.329785 20 C 4.848340 4.042540 5.352600 4.649785 1.489526 21 O 5.655087 4.979058 5.653175 4.985177 2.360595 22 O 5.444638 4.726629 6.297098 5.706172 2.503736 23 O 6.291844 5.690821 5.435689 4.721213 3.538302 16 17 18 19 20 16 C 0.000000 17 H 2.234616 0.000000 18 H 1.092914 2.697307 0.000000 19 C 1.489299 3.348513 2.251147 0.000000 20 C 2.329781 2.250425 3.348682 2.278966 0.000000 21 O 2.360473 3.344018 3.344553 1.408986 1.408946 22 O 3.538232 2.931032 4.535000 3.406617 1.220513 23 O 2.503580 4.535260 2.932449 1.220552 3.406648 21 22 23 21 O 0.000000 22 O 2.234601 0.000000 23 O 2.234629 4.438614 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 -0.848036 0.701349 1.436185 2 6 0 -0.848481 -0.695688 1.437100 3 6 0 -1.305591 -1.355033 0.297740 4 6 0 -2.403384 -0.759067 -0.515142 5 6 0 -2.399550 0.763635 -0.519132 6 6 0 -1.302738 1.359188 0.295882 7 1 0 -0.353122 1.257596 2.246706 8 1 0 -0.352019 -1.250917 2.247467 9 1 0 -1.152522 2.446168 0.190855 10 1 0 -1.155395 -2.442085 0.192501 11 1 0 -3.374919 1.135216 -0.096549 12 1 0 -2.345403 1.143284 -1.574021 13 1 0 -3.378133 -1.123373 -0.084884 14 1 0 -2.356695 -1.145127 -1.568011 15 6 0 0.279345 0.706212 -1.024246 16 6 0 0.275531 -0.702112 -1.026385 17 1 0 -0.137363 1.353066 -1.800511 18 1 0 -0.146785 -1.344223 -1.803434 19 6 0 1.463756 -1.141961 -0.243654 20 6 0 1.471249 1.136992 -0.241635 21 8 0 2.154938 -0.005130 0.220163 22 8 0 1.959364 2.214939 0.057408 23 8 0 1.943167 -2.223646 0.056129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578758 0.8575001 0.6507094 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 468.5874884586 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000156 0.000337 0.001031 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) = -0.515025898569E-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 -0.000155032 0.000183333 -0.000126212 2 6 0.000355653 -0.000275512 -0.000337067 3 6 -0.000487703 0.000183747 0.000002260 4 6 0.000030117 0.000018142 -0.000080513 5 6 -0.000007205 -0.000040219 0.000179627 6 6 0.000176998 -0.000182853 0.000331463 7 1 -0.000054654 -0.000011373 -0.000005798 8 1 0.000057578 -0.000022868 -0.000013350 9 1 0.000005962 -0.000024095 0.000058623 10 1 -0.000044580 0.000045807 0.000044649 11 1 -0.000013033 0.000041290 0.000021137 12 1 0.000003014 -0.000006807 0.000047696 13 1 0.000068582 0.000030249 -0.000035449 14 1 0.000021150 -0.000018555 0.000011630 15 6 -0.000180181 -0.000021030 0.000145446 16 6 -0.000065412 0.000119984 -0.000250165 17 1 -0.000017153 0.000010538 -0.000000256 18 1 -0.000047598 -0.000019854 -0.000050601 19 6 0.000060246 -0.000018130 -0.000012869 20 6 0.000099823 -0.000058610 -0.000015475 21 8 0.000175414 -0.000044790 0.000065126 22 8 -0.000011611 0.000110984 0.000096901 23 8 0.000029626 0.000000622 -0.000076803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487703 RMS 0.000128062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426073 RMS 0.000059782 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 14 15 16 17 19 20 22 24 25 27 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 --- -0.04720 0.00131 0.00264 0.00660 0.00873 Eigenvalues --- 0.01480 0.01751 0.02336 0.02750 0.02936 Eigenvalues --- 0.03018 0.03070 0.03279 0.03503 0.03713 Eigenvalues --- 0.03970 0.04305 0.04547 0.04973 0.05291 Eigenvalues --- 0.05541 0.05892 0.06193 0.06550 0.07080 Eigenvalues --- 0.07217 0.07402 0.08255 0.08701 0.08843 Eigenvalues --- 0.10086 0.10244 0.10662 0.10922 0.12600 Eigenvalues --- 0.13216 0.14702 0.15667 0.18342 0.22583 Eigenvalues --- 0.24081 0.25020 0.27139 0.30232 0.30804 Eigenvalues --- 0.31308 0.31441 0.31455 0.32163 0.32209 Eigenvalues --- 0.32689 0.32697 0.33201 0.33378 0.34026 Eigenvalues --- 0.34212 0.35437 0.40975 0.41792 0.47559 Eigenvalues --- 0.60586 0.87662 0.998371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R9 R4 D107 D90 1 0.46937 0.45750 0.20868 0.19290 -0.16173 D88 D97 D106 D98 D99 1 0.16028 -0.15011 0.14289 -0.13853 -0.12756 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02875 0.06108 -0.00004 -0.04720 2 R2 0.04892 -0.10314 -0.00004 0.00131 3 R3 -0.00499 -0.00220 -0.00001 0.00264 4 R4 0.19747 0.20868 -0.00005 0.00660 5 R5 0.04554 -0.10084 -0.00002 0.00873 6 R6 -0.00236 -0.00152 0.00003 0.01480 7 R7 0.01698 -0.03021 0.00001 0.01751 8 R8 0.00595 -0.00484 0.00001 0.02336 9 R9 -0.22013 0.45750 0.00001 0.02750 10 R10 0.00323 -0.01193 0.00000 0.02936 11 R11 -0.00203 -0.00472 0.00003 0.03018 12 R12 -0.00193 0.00202 0.00001 0.03070 13 R13 0.01910 -0.02638 0.00003 0.03279 14 R14 -0.00242 -0.00121 0.00002 0.03503 15 R15 -0.00129 -0.00168 0.00002 0.03713 16 R16 0.00597 -0.00779 0.00000 0.03970 17 R17 -0.24576 0.46937 0.00000 0.04305 18 R18 0.44455 0.02385 0.00002 0.04547 19 R19 0.16432 0.04330 0.00001 0.04973 20 R20 0.06051 -0.07812 0.00001 0.05291 21 R21 0.01199 -0.00367 0.00004 0.05541 22 R22 0.00336 0.00368 0.00001 0.05892 23 R23 0.00806 -0.00739 0.00007 0.06193 24 R24 0.00258 0.01627 0.00001 0.06550 25 R25 0.00027 0.02048 0.00001 0.07080 26 R26 0.00107 0.00868 0.00000 0.07217 27 R27 -0.00072 0.02152 0.00001 0.07402 28 R28 -0.00026 0.00880 -0.00005 0.08255 29 A1 -0.01413 0.02047 -0.00004 0.08701 30 A2 0.02922 -0.01595 0.00006 0.08843 31 A3 0.00475 -0.01321 0.00003 0.10086 32 A4 -0.01251 -0.00797 -0.00001 0.10244 33 A5 -0.08292 0.05690 0.00001 0.10662 34 A6 0.08430 -0.06018 -0.00002 0.10922 35 A7 -0.01619 0.01808 0.00002 0.12600 36 A8 0.02340 -0.02258 -0.00004 0.13216 37 A9 -0.00428 0.00318 0.00000 0.14702 38 A10 -0.03927 0.01907 -0.00005 0.15667 39 A11 -0.01400 0.01888 0.00011 0.18342 40 A12 0.05409 -0.03970 0.00011 0.22583 41 A13 -0.00143 0.01606 -0.00010 0.24081 42 A14 0.05404 -0.03912 0.00007 0.25020 43 A15 0.03254 -0.06071 -0.00007 0.27139 44 A16 -0.01761 0.01549 0.00006 0.30232 45 A17 0.00630 -0.00576 0.00023 0.30804 46 A18 -0.00119 0.01318 0.00005 0.31308 47 A19 0.00246 -0.00784 0.00002 0.31441 48 A20 0.01071 -0.01696 0.00009 0.31455 49 A21 0.00032 0.00108 0.00010 0.32163 50 A22 -0.01039 0.01887 0.00002 0.32209 51 A23 0.00100 0.00009 -0.00007 0.32689 52 A24 0.00426 -0.00253 0.00004 0.32697 53 A25 0.00438 -0.00720 -0.00022 0.33201 54 A26 -0.00240 0.00928 0.00021 0.33378 55 A27 0.00411 -0.02140 0.00000 0.34026 56 A28 -0.03820 0.00963 0.00006 0.34212 57 A29 -0.01392 0.03071 0.00049 0.35437 58 A30 0.07244 -0.03244 0.00044 0.40975 59 A31 0.00007 0.01458 0.00000 0.41792 60 A32 0.04869 -0.03187 0.00000 0.47559 61 A33 0.01161 -0.07784 0.00013 0.60586 62 A34 -0.07470 0.06211 0.00009 0.87662 63 A35 -0.06299 0.05076 0.00010 0.99837 64 A36 -0.01461 -0.02856 0.000001000.00000 65 A37 0.08079 -0.07286 0.000001000.00000 66 A38 0.08443 -0.04456 0.000001000.00000 67 A39 -0.04168 0.03005 0.000001000.00000 68 A40 -0.00706 0.02564 0.000001000.00000 69 A41 -0.02725 0.01836 0.000001000.00000 70 A42 0.02120 -0.00935 0.000001000.00000 71 A43 0.06016 -0.08961 0.000001000.00000 72 A44 0.06992 -0.05194 0.000001000.00000 73 A45 -0.04474 0.04302 0.000001000.00000 74 A46 -0.01131 0.00759 0.000001000.00000 75 A47 -0.01894 0.02655 0.000001000.00000 76 A48 -0.02997 0.05434 0.000001000.00000 77 A49 0.00637 -0.00818 0.000001000.00000 78 A50 0.00227 0.01348 0.000001000.00000 79 A51 -0.00868 -0.00568 0.000001000.00000 80 A52 -0.07205 0.03331 0.000001000.00000 81 A53 0.02902 -0.00586 0.000001000.00000 82 A54 0.04687 -0.03094 0.000001000.00000 83 A55 0.00366 -0.01403 0.000001000.00000 84 A56 0.00520 0.02855 0.000001000.00000 85 A57 -0.00887 -0.01442 0.000001000.00000 86 A58 0.00841 -0.01073 0.000001000.00000 87 A59 -0.02877 0.02371 0.000001000.00000 88 D1 -0.01151 -0.01522 0.000001000.00000 89 D2 0.00737 -0.02360 0.000001000.00000 90 D3 -0.02731 0.00837 0.000001000.00000 91 D4 -0.00843 -0.00001 0.000001000.00000 92 D5 0.08048 -0.07347 0.000001000.00000 93 D6 0.09936 -0.08185 0.000001000.00000 94 D7 0.12691 -0.08662 0.000001000.00000 95 D8 -0.02081 0.07256 0.000001000.00000 96 D9 0.03427 -0.03168 0.000001000.00000 97 D10 0.14695 -0.11109 0.000001000.00000 98 D11 -0.00077 0.04808 0.000001000.00000 99 D12 0.05432 -0.05616 0.000001000.00000 100 D13 0.09250 -0.07772 0.000001000.00000 101 D14 -0.05521 0.08145 0.000001000.00000 102 D15 0.02672 -0.04792 0.000001000.00000 103 D16 0.01054 -0.02645 0.000001000.00000 104 D17 -0.03139 0.00452 0.000001000.00000 105 D18 0.01850 -0.02344 0.000001000.00000 106 D19 0.02216 -0.00870 0.000001000.00000 107 D20 0.00684 0.01788 0.000001000.00000 108 D21 0.03618 -0.04934 0.000001000.00000 109 D22 0.03984 -0.03460 0.000001000.00000 110 D23 0.02451 -0.00802 0.000001000.00000 111 D24 0.06303 -0.05102 0.000001000.00000 112 D25 0.06669 -0.03628 0.000001000.00000 113 D26 0.05136 -0.00970 0.000001000.00000 114 D27 -0.13102 0.11122 0.000001000.00000 115 D28 0.02499 -0.04612 0.000001000.00000 116 D29 -0.04350 0.04550 0.000001000.00000 117 D30 -0.15276 0.12222 0.000001000.00000 118 D31 0.00325 -0.03511 0.000001000.00000 119 D32 -0.06525 0.05651 0.000001000.00000 120 D33 0.14985 -0.10465 0.000001000.00000 121 D34 0.15338 -0.10047 0.000001000.00000 122 D35 0.15012 -0.10545 0.000001000.00000 123 D36 -0.00292 0.04762 0.000001000.00000 124 D37 0.00061 0.05179 0.000001000.00000 125 D38 -0.00265 0.04681 0.000001000.00000 126 D39 0.06173 -0.03840 0.000001000.00000 127 D40 0.06526 -0.03423 0.000001000.00000 128 D41 0.06200 -0.03921 0.000001000.00000 129 D42 0.01359 0.00138 0.000001000.00000 130 D43 0.03394 -0.00841 0.000001000.00000 131 D44 0.03657 -0.01457 0.000001000.00000 132 D45 -0.00716 0.00675 0.000001000.00000 133 D46 0.01320 -0.00304 0.000001000.00000 134 D47 0.01582 -0.00920 0.000001000.00000 135 D48 0.00778 0.00507 0.000001000.00000 136 D49 0.02813 -0.00472 0.000001000.00000 137 D50 0.03075 -0.01088 0.000001000.00000 138 D51 -0.03526 0.00843 0.000001000.00000 139 D52 -0.03477 0.00525 0.000001000.00000 140 D53 -0.04271 0.03241 0.000001000.00000 141 D54 -0.03695 0.00567 0.000001000.00000 142 D55 -0.03647 0.00249 0.000001000.00000 143 D56 -0.04440 0.02965 0.000001000.00000 144 D57 -0.02908 -0.00715 0.000001000.00000 145 D58 -0.02860 -0.01033 0.000001000.00000 146 D59 -0.03653 0.01683 0.000001000.00000 147 D60 -0.02083 -0.01608 0.000001000.00000 148 D61 -0.03660 0.00106 0.000001000.00000 149 D62 -0.02784 -0.01658 0.000001000.00000 150 D63 -0.09659 0.08603 0.000001000.00000 151 D64 0.04853 -0.07110 0.000001000.00000 152 D65 0.01008 0.03074 0.000001000.00000 153 D66 -0.09879 0.09296 0.000001000.00000 154 D67 0.04633 -0.06417 0.000001000.00000 155 D68 0.00788 0.03767 0.000001000.00000 156 D69 -0.09275 0.06843 0.000001000.00000 157 D70 0.05237 -0.08870 0.000001000.00000 158 D71 0.01392 0.01314 0.000001000.00000 159 D72 -0.01236 0.00432 0.000001000.00000 160 D73 -0.02937 0.00270 0.000001000.00000 161 D74 -0.03466 0.00365 0.000001000.00000 162 D75 0.00513 0.00604 0.000001000.00000 163 D76 -0.01188 0.00442 0.000001000.00000 164 D77 -0.01718 0.00537 0.000001000.00000 165 D78 -0.00678 0.01066 0.000001000.00000 166 D79 -0.02379 0.00904 0.000001000.00000 167 D80 -0.02908 0.00998 0.000001000.00000 168 D81 0.06334 -0.02603 0.000001000.00000 169 D82 0.10881 -0.09180 0.000001000.00000 170 D83 -0.00150 -0.00446 0.000001000.00000 171 D84 0.07424 -0.11044 0.000001000.00000 172 D85 -0.08437 0.05480 0.000001000.00000 173 D86 -0.07707 0.10102 0.000001000.00000 174 D87 -0.00133 -0.00496 0.000001000.00000 175 D88 -0.15994 0.16028 0.000001000.00000 176 D89 0.08468 -0.05574 0.000001000.00000 177 D90 0.16043 -0.16173 0.000001000.00000 178 D91 0.00181 0.00351 0.000001000.00000 179 D92 0.01827 -0.02964 0.000001000.00000 180 D93 0.01665 -0.01867 0.000001000.00000 181 D94 -0.00258 -0.00023 0.000001000.00000 182 D95 0.00250 0.01135 0.000001000.00000 183 D96 0.00088 0.02232 0.000001000.00000 184 D97 0.15353 -0.15011 0.000001000.00000 185 D98 0.15860 -0.13853 0.000001000.00000 186 D99 0.15699 -0.12756 0.000001000.00000 187 D100 -0.10745 0.07463 0.000001000.00000 188 D101 0.07016 -0.10712 0.000001000.00000 189 D102 -0.05318 0.01138 0.000001000.00000 190 D103 -0.04724 0.06139 0.000001000.00000 191 D104 -0.00556 -0.01726 0.000001000.00000 192 D105 0.00038 0.03275 0.000001000.00000 193 D106 -0.16244 0.14289 0.000001000.00000 194 D107 -0.15650 0.19290 0.000001000.00000 195 D108 0.00702 0.02447 0.000001000.00000 196 D109 0.00237 -0.01498 0.000001000.00000 197 D110 -0.07253 0.01174 0.000001000.00000 198 D111 -0.00589 -0.02235 0.000001000.00000 199 D112 -0.00471 -0.03138 0.000001000.00000 200 D113 -0.02756 0.00009 0.000001000.00000 201 D114 -0.08467 0.02067 0.000001000.00000 202 D115 -0.08630 0.03226 0.000001000.00000 RFO step: Lambda0=3.054778053D-08 Lambda=-3.87114853D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178904 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64002 0.00023 0.00000 0.00042 0.00042 2.64044 R2 2.63195 0.00032 0.00000 0.00077 0.00076 2.63271 R3 2.07981 0.00003 0.00000 0.00007 0.00007 2.07988 R4 5.47171 -0.00004 0.00000 -0.00439 -0.00439 5.46732 R5 2.63332 -0.00043 0.00000 -0.00118 -0.00118 2.63215 R6 2.07994 -0.00003 0.00000 -0.00008 -0.00008 2.07986 R7 2.81633 0.00016 0.00000 0.00041 0.00040 2.81673 R8 2.08326 -0.00006 0.00000 -0.00014 -0.00014 2.08312 R9 4.08791 -0.00003 0.00000 -0.00024 -0.00024 4.08767 R10 2.87751 0.00023 0.00000 0.00059 0.00059 2.87810 R11 2.12792 0.00007 0.00000 0.00017 0.00017 2.12809 R12 2.12101 0.00003 0.00000 0.00012 0.00012 2.12113 R13 2.81685 -0.00003 0.00000 -0.00014 -0.00014 2.81671 R14 2.12793 0.00003 0.00000 0.00009 0.00009 2.12802 R15 2.12109 0.00003 0.00000 0.00004 0.00004 2.12113 R16 2.08309 0.00005 0.00000 0.00014 0.00014 2.08323 R17 4.08465 -0.00001 0.00000 0.00054 0.00054 4.08519 R18 6.28377 -0.00001 0.00000 -0.01355 -0.01355 6.27022 R19 4.21658 0.00003 0.00000 -0.00223 -0.00223 4.21435 R20 2.66136 0.00023 0.00000 0.00039 0.00039 2.66175 R21 2.06547 -0.00001 0.00000 -0.00008 -0.00008 2.06540 R22 2.81480 -0.00013 0.00000 -0.00043 -0.00043 2.81437 R23 2.06531 -0.00002 0.00000 -0.00003 -0.00003 2.06528 R24 2.81437 -0.00014 0.00000 -0.00036 -0.00036 2.81400 R25 2.66260 -0.00001 0.00000 -0.00003 -0.00003 2.66257 R26 2.30651 0.00007 0.00000 0.00004 0.00004 2.30655 R27 2.66252 0.00000 0.00000 -0.00006 -0.00006 2.66246 R28 2.30644 0.00009 0.00000 0.00009 0.00009 2.30653 A1 2.06321 -0.00002 0.00000 0.00016 0.00016 2.06337 A2 2.10026 0.00002 0.00000 -0.00016 -0.00015 2.10010 A3 1.72247 -0.00001 0.00000 0.00132 0.00132 1.72379 A4 2.10719 -0.00001 0.00000 -0.00020 -0.00020 2.10699 A5 1.28285 -0.00002 0.00000 0.00013 0.00013 1.28298 A6 1.56130 0.00001 0.00000 -0.00250 -0.00250 1.55880 A7 2.06318 0.00004 0.00000 0.00002 0.00001 2.06320 A8 2.09994 0.00004 0.00000 0.00028 0.00028 2.10022 A9 2.10745 -0.00008 0.00000 -0.00026 -0.00026 2.10718 A10 2.09253 0.00004 0.00000 0.00060 0.00060 2.09313 A11 2.09431 -0.00005 0.00000 -0.00042 -0.00042 2.09389 A12 1.68897 0.00004 0.00000 -0.00037 -0.00037 1.68860 A13 2.02930 0.00001 0.00000 -0.00016 -0.00016 2.02913 A14 1.65473 -0.00002 0.00000 -0.00011 -0.00011 1.65462 A15 1.71086 -0.00001 0.00000 0.00047 0.00047 1.71133 A16 1.98172 0.00005 0.00000 0.00026 0.00026 1.98198 A17 1.87534 -0.00002 0.00000 0.00011 0.00011 1.87545 A18 1.92140 -0.00002 0.00000 -0.00011 -0.00011 1.92129 A19 1.90361 0.00000 0.00000 0.00029 0.00029 1.90390 A20 1.91920 -0.00002 0.00000 -0.00040 -0.00040 1.91880 A21 1.85788 0.00000 0.00000 -0.00015 -0.00015 1.85773 A22 1.98226 -0.00007 0.00000 -0.00028 -0.00029 1.98198 A23 1.90373 0.00002 0.00000 0.00013 0.00013 1.90386 A24 1.91858 0.00006 0.00000 0.00024 0.00024 1.91883 A25 1.87583 0.00001 0.00000 -0.00025 -0.00025 1.87557 A26 1.92115 0.00000 0.00000 -0.00001 -0.00001 1.92114 A27 1.85758 -0.00001 0.00000 0.00019 0.00019 1.85777 A28 2.09343 -0.00004 0.00000 -0.00030 -0.00030 2.09313 A29 2.09355 0.00006 0.00000 0.00028 0.00028 2.09383 A30 1.68947 -0.00008 0.00000 -0.00100 -0.00100 1.68847 A31 2.02879 -0.00001 0.00000 0.00010 0.00010 2.02889 A32 1.65483 0.00005 0.00000 0.00076 0.00076 1.65559 A33 1.71121 0.00001 0.00000 0.00008 0.00008 1.71129 A34 1.54416 0.00000 0.00000 0.00230 0.00230 1.54646 A35 1.74250 0.00001 0.00000 0.00163 0.00163 1.74413 A36 1.87658 0.00001 0.00000 0.00059 0.00059 1.87717 A37 1.54672 -0.00005 0.00000 0.00011 0.00011 1.54683 A38 1.74917 0.00003 0.00000 -0.00169 -0.00169 1.74748 A39 2.20148 0.00004 0.00000 0.00008 0.00008 2.20156 A40 1.86729 -0.00004 0.00000 0.00006 0.00006 1.86735 A41 2.10258 0.00000 0.00000 0.00029 0.00029 2.10287 A42 1.87850 0.00000 0.00000 -0.00055 -0.00055 1.87795 A43 1.54623 0.00003 0.00000 -0.00038 -0.00038 1.54585 A44 1.74396 -0.00003 0.00000 0.00103 0.00103 1.74499 A45 2.20142 -0.00001 0.00000 0.00042 0.00042 2.20184 A46 1.86751 0.00005 0.00000 0.00010 0.00010 1.86761 A47 2.10418 -0.00004 0.00000 -0.00055 -0.00055 2.10364 A48 1.82892 -0.00001 0.00000 -0.00137 -0.00138 1.82754 A49 1.90297 -0.00010 0.00000 -0.00032 -0.00032 1.90266 A50 2.35210 0.00000 0.00000 -0.00004 -0.00004 2.35206 A51 2.02808 0.00010 0.00000 0.00035 0.00035 2.02843 A52 1.18099 0.00003 0.00000 0.00096 0.00096 1.18195 A53 1.64767 -0.00005 0.00000 0.00027 0.00027 1.64794 A54 1.88730 -0.00001 0.00000 -0.00229 -0.00229 1.88501 A55 1.90293 -0.00005 0.00000 -0.00025 -0.00025 1.90268 A56 2.35205 0.00000 0.00000 -0.00001 -0.00001 2.35204 A57 2.02814 0.00005 0.00000 0.00028 0.00028 2.02842 A58 1.88400 0.00013 0.00000 0.00043 0.00043 1.88443 A59 1.19062 0.00000 0.00000 0.00158 0.00158 1.19220 D1 -0.00153 -0.00001 0.00000 0.00152 0.00152 -0.00001 D2 2.97129 0.00000 0.00000 0.00172 0.00172 2.97301 D3 -2.97502 0.00001 0.00000 0.00287 0.00287 -2.97215 D4 -0.00219 0.00002 0.00000 0.00306 0.00306 0.00087 D5 -1.32583 0.00002 0.00000 0.00069 0.00069 -1.32513 D6 1.64700 0.00003 0.00000 0.00089 0.00089 1.64788 D7 0.58782 0.00002 0.00000 -0.00048 -0.00048 0.58734 D8 -2.95428 0.00003 0.00000 -0.00025 -0.00025 -2.95453 D9 -1.14999 0.00001 0.00000 -0.00071 -0.00071 -1.15070 D10 -2.72257 0.00000 0.00000 -0.00183 -0.00183 -2.72440 D11 0.01851 0.00001 0.00000 -0.00160 -0.00160 0.01691 D12 1.82280 -0.00001 0.00000 -0.00205 -0.00205 1.82075 D13 2.17854 0.00000 0.00000 0.00109 0.00109 2.17963 D14 -1.36356 0.00001 0.00000 0.00132 0.00132 -1.36224 D15 1.92841 0.00001 0.00000 0.00109 0.00109 1.92950 D16 -1.04080 0.00003 0.00000 0.00243 0.00243 -1.03837 D17 0.18729 0.00001 0.00000 0.00104 0.00104 0.18833 D18 1.31460 -0.00004 0.00000 -0.00181 -0.00181 1.31279 D19 -0.58394 0.00000 0.00000 -0.00137 -0.00137 -0.58531 D20 -2.66826 -0.00003 0.00000 -0.00116 -0.00116 -2.66942 D21 -0.72690 -0.00002 0.00000 -0.00164 -0.00164 -0.72854 D22 -2.62544 0.00001 0.00000 -0.00120 -0.00120 -2.62664 D23 1.57343 -0.00002 0.00000 -0.00099 -0.00099 1.57244 D24 -2.86318 -0.00002 0.00000 -0.00229 -0.00229 -2.86547 D25 1.52147 0.00002 0.00000 -0.00185 -0.00185 1.51961 D26 -0.56285 -0.00001 0.00000 -0.00165 -0.00165 -0.56449 D27 -0.58812 0.00001 0.00000 0.00029 0.00029 -0.58783 D28 2.95283 0.00003 0.00000 0.00029 0.00029 2.95312 D29 1.14907 0.00002 0.00000 0.00007 0.00007 1.14914 D30 2.72300 0.00000 0.00000 0.00004 0.00004 2.72304 D31 -0.01924 0.00001 0.00000 0.00004 0.00004 -0.01920 D32 -1.82300 0.00001 0.00000 -0.00018 -0.00018 -1.82318 D33 0.56580 0.00004 0.00000 -0.00305 -0.00305 0.56276 D34 -1.54078 0.00002 0.00000 -0.00365 -0.00365 -1.54443 D35 2.72601 0.00004 0.00000 -0.00347 -0.00347 2.72254 D36 -2.96077 0.00001 0.00000 -0.00311 -0.00311 -2.96388 D37 1.21583 -0.00001 0.00000 -0.00371 -0.00371 1.21212 D38 -0.80056 0.00001 0.00000 -0.00353 -0.00353 -0.80409 D39 -1.19090 -0.00001 0.00000 -0.00266 -0.00266 -1.19356 D40 2.98570 -0.00003 0.00000 -0.00327 -0.00327 2.98243 D41 0.96931 -0.00001 0.00000 -0.00309 -0.00309 0.96622 D42 -1.00042 -0.00004 0.00000 -0.00212 -0.00212 -1.00254 D43 3.05454 -0.00004 0.00000 -0.00231 -0.00231 3.05223 D44 0.94620 0.00000 0.00000 -0.00176 -0.00176 0.94444 D45 1.10980 0.00000 0.00000 -0.00159 -0.00159 1.10821 D46 -1.11842 0.00000 0.00000 -0.00178 -0.00178 -1.12020 D47 3.05642 0.00004 0.00000 -0.00123 -0.00123 3.05519 D48 -3.12412 0.00000 0.00000 -0.00170 -0.00170 -3.12582 D49 0.93084 0.00000 0.00000 -0.00189 -0.00189 0.92895 D50 -1.17750 0.00004 0.00000 -0.00134 -0.00134 -1.17884 D51 -0.00482 0.00001 0.00000 0.00399 0.00399 -0.00083 D52 -2.09646 0.00002 0.00000 0.00440 0.00440 -2.09206 D53 2.15617 0.00000 0.00000 0.00396 0.00396 2.16014 D54 2.08576 0.00002 0.00000 0.00450 0.00450 2.09026 D55 -0.00588 0.00004 0.00000 0.00492 0.00492 -0.00096 D56 -2.03643 0.00001 0.00000 0.00447 0.00447 -2.03196 D57 -2.16623 0.00001 0.00000 0.00426 0.00426 -2.16197 D58 2.02531 0.00003 0.00000 0.00467 0.00467 2.02999 D59 -0.00523 0.00000 0.00000 0.00423 0.00423 -0.00101 D60 -0.59495 0.00001 0.00000 0.00349 0.00349 -0.59146 D61 1.60117 0.00005 0.00000 0.00346 0.00346 1.60463 D62 -2.62231 0.00004 0.00000 0.00350 0.00350 -2.61881 D63 -0.55902 0.00005 0.00000 -0.00225 -0.00225 -0.56127 D64 2.96873 0.00002 0.00000 -0.00251 -0.00251 2.96621 D65 1.19850 -0.00002 0.00000 -0.00302 -0.00302 1.19548 D66 1.54839 0.00004 0.00000 -0.00244 -0.00244 1.54596 D67 -1.20704 0.00001 0.00000 -0.00270 -0.00270 -1.20975 D68 -2.97727 -0.00003 0.00000 -0.00321 -0.00321 -2.98048 D69 -2.71862 0.00003 0.00000 -0.00235 -0.00235 -2.72098 D70 0.80912 0.00000 0.00000 -0.00262 -0.00262 0.80650 D71 -0.96110 -0.00004 0.00000 -0.00312 -0.00312 -0.96423 D72 1.00724 -0.00005 0.00000 -0.00170 -0.00170 1.00554 D73 -3.04788 -0.00003 0.00000 -0.00145 -0.00145 -3.04932 D74 -0.94067 -0.00003 0.00000 -0.00126 -0.00126 -0.94193 D75 -1.10401 -0.00001 0.00000 -0.00136 -0.00136 -1.10538 D76 1.12406 0.00002 0.00000 -0.00111 -0.00111 1.12295 D77 -3.05192 0.00001 0.00000 -0.00092 -0.00092 -3.05284 D78 3.13034 -0.00001 0.00000 -0.00163 -0.00163 3.12871 D79 -0.92477 0.00002 0.00000 -0.00138 -0.00138 -0.92615 D80 1.18243 0.00001 0.00000 -0.00119 -0.00119 1.18124 D81 -0.49571 -0.00001 0.00000 -0.00216 -0.00216 -0.49788 D82 -0.34481 0.00001 0.00000 -0.00494 -0.00494 -0.34975 D83 -0.00363 -0.00006 0.00000 0.00187 0.00187 -0.00176 D84 1.76864 -0.00003 0.00000 0.00112 0.00112 1.76976 D85 -1.86470 -0.00005 0.00000 0.00089 0.00089 -1.86381 D86 -1.77501 -0.00002 0.00000 0.00121 0.00121 -1.77379 D87 -0.00274 0.00001 0.00000 0.00046 0.00046 -0.00228 D88 2.64710 0.00000 0.00000 0.00023 0.00023 2.64734 D89 1.86243 -0.00004 0.00000 0.00024 0.00024 1.86267 D90 -2.64849 0.00000 0.00000 -0.00051 -0.00051 -2.64901 D91 0.00136 -0.00002 0.00000 -0.00074 -0.00074 0.00062 D92 1.94725 0.00004 0.00000 0.00157 0.00157 1.94882 D93 -1.20695 0.00006 0.00000 0.00318 0.00318 -1.20378 D94 -1.52475 0.00006 0.00000 0.00081 0.00081 -1.52395 D95 -0.00786 0.00003 0.00000 0.00158 0.00158 -0.00628 D96 3.12112 0.00005 0.00000 0.00319 0.00319 3.12431 D97 2.07892 0.00003 0.00000 -0.00003 -0.00003 2.07889 D98 -2.68737 0.00000 0.00000 0.00074 0.00074 -2.68663 D99 0.44161 0.00002 0.00000 0.00235 0.00235 0.44396 D100 -1.26214 0.00001 0.00000 0.00334 0.00334 -1.25880 D101 2.43143 0.00000 0.00000 0.00339 0.00338 2.43482 D102 -1.94963 0.00001 0.00000 -0.00017 -0.00017 -1.94980 D103 1.20207 0.00000 0.00000 -0.00011 -0.00011 1.20197 D104 0.00556 0.00001 0.00000 -0.00033 -0.00033 0.00524 D105 -3.12592 0.00000 0.00000 -0.00027 -0.00027 -3.12618 D106 2.68836 0.00000 0.00000 -0.00022 -0.00022 2.68814 D107 -0.44312 -0.00001 0.00000 -0.00016 -0.00016 -0.44328 D108 -0.01049 0.00001 0.00000 0.00131 0.00131 -0.00918 D109 3.12310 0.00002 0.00000 0.00126 0.00126 3.12437 D110 1.19601 -0.00001 0.00000 -0.00065 -0.00065 1.19536 D111 0.01134 -0.00002 0.00000 -0.00178 -0.00178 0.00956 D112 -3.12027 -0.00004 0.00000 -0.00305 -0.00305 -3.12332 D113 0.19135 0.00001 0.00000 0.00080 0.00080 0.19215 D114 1.52146 0.00003 0.00000 0.00001 0.00001 1.52147 D115 -1.63342 0.00006 0.00000 0.00171 0.00171 -1.63171 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007555 0.001800 NO RMS Displacement 0.001789 0.001200 NO Predicted change in Energy=-1.920529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903953 0.465406 -0.086425 2 6 0 -0.501646 0.368372 -1.420990 3 6 0 0.587311 -0.445941 -1.722915 4 6 0 1.710030 -0.576811 -0.751259 5 6 0 1.271476 -0.471729 0.703470 6 6 0 -0.194173 -0.257525 0.869874 7 1 0 -1.848891 0.965956 0.174180 8 1 0 -1.126070 0.792412 -2.222014 9 1 0 -0.586347 -0.345903 1.896360 10 1 0 0.820592 -0.686558 -2.773076 11 1 0 1.797186 0.400288 1.184419 12 1 0 1.593505 -1.387212 1.267463 13 1 0 2.447024 0.245034 -0.973954 14 1 0 2.253433 -1.544652 -0.918281 15 6 0 -0.747976 -2.224288 0.163845 16 6 0 -0.340947 -2.323079 -1.180977 17 1 0 -0.230642 -2.650985 1.026896 18 1 0 0.549867 -2.838390 -1.548849 19 6 0 -1.572488 -2.252289 -2.015083 20 6 0 -2.231500 -2.093279 0.161046 21 8 0 -2.690997 -2.106455 -1.170769 22 8 0 -3.087039 -1.992319 1.025703 23 8 0 -1.803460 -2.300871 -3.212618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397258 0.000000 3 C 2.394269 1.392872 0.000000 4 C 2.891561 2.496682 1.490550 0.000000 5 C 2.496928 2.891896 2.521129 1.523026 0.000000 6 C 1.393171 2.394649 2.714548 2.521112 1.490537 7 H 1.100624 2.171807 3.395218 3.987792 3.476173 8 H 2.171868 1.100615 2.172163 3.475824 3.988075 9 H 2.165763 3.394432 3.806130 3.512342 2.211408 10 H 3.393990 2.165485 1.102340 2.211535 3.512239 11 H 2.985873 3.474738 3.260750 2.170061 1.126098 12 H 3.391534 3.833995 3.292533 2.178432 1.122452 13 H 3.473517 2.984914 2.120595 1.126136 2.170118 14 H 3.834241 3.391584 2.151874 1.122453 2.178412 15 C 2.705812 3.048650 2.916397 3.097319 2.727791 16 C 3.048060 2.706906 2.163101 2.727749 3.094922 17 H 3.377088 3.896422 3.618387 3.351155 2.666480 18 H 3.894527 3.377181 2.399064 2.663994 3.345854 19 C 3.398901 2.892665 2.830722 3.896075 4.318455 20 C 2.893180 3.399258 3.769446 4.320605 3.898011 21 O 3.314181 3.313704 3.716110 4.678123 4.678279 22 O 3.470318 4.271233 4.842214 5.307837 4.627384 23 O 4.270186 3.468358 3.372798 4.623341 5.304407 6 7 8 9 10 6 C 0.000000 7 H 2.172324 0.000000 8 H 3.395670 2.508852 0.000000 9 H 1.102399 2.506171 4.306746 0.000000 10 H 3.805904 4.306189 2.506094 4.888676 0.000000 11 H 2.120653 3.825499 4.505882 2.597092 4.218618 12 H 2.151758 4.310773 4.931866 2.496316 4.173040 13 H 3.260091 4.504756 3.824170 4.217730 2.598074 14 H 3.293170 4.932108 4.310757 4.174152 2.495922 15 C 2.161789 3.374875 3.864681 2.560481 3.667495 16 C 2.914454 3.863690 3.377345 3.665985 2.561671 17 H 2.398882 4.053162 4.818111 2.489156 4.404980 18 H 3.614509 4.816214 4.055198 4.401469 2.490463 19 C 3.768529 3.902098 3.084204 4.461632 2.958530 20 C 2.832513 3.083096 3.902328 2.961615 4.461300 21 O 3.717108 3.457996 3.457968 4.115382 4.112754 22 O 3.376754 3.318056 4.706145 3.118043 5.604045 23 O 4.840641 4.705807 3.317913 5.604009 3.112050 11 12 13 14 15 11 H 0.000000 12 H 1.800983 0.000000 13 H 2.259417 2.901150 0.000000 14 H 2.900396 2.288616 1.800987 0.000000 15 C 3.795763 2.720515 4.195255 3.262109 0.000000 16 C 4.193261 3.257730 3.796162 2.721354 1.408537 17 H 3.667038 2.232153 4.422694 3.343398 1.092960 18 H 4.417645 3.335672 3.665681 2.230137 2.234913 19 C 5.350484 4.641872 4.845312 4.042449 2.329878 20 C 4.847214 4.043928 5.352058 4.645488 1.489300 21 O 5.654596 4.981891 5.653980 4.982646 2.360172 22 O 5.441086 4.725685 6.295255 5.700888 2.503563 23 O 6.292443 5.696075 5.436899 4.721677 3.538420 16 17 18 19 20 16 C 0.000000 17 H 2.234813 0.000000 18 H 1.092897 2.697920 0.000000 19 C 1.489106 3.348603 2.250618 0.000000 20 C 2.329811 2.250370 3.348870 2.279280 0.000000 21 O 2.360035 3.343590 3.343930 1.408969 1.408915 22 O 3.538341 2.931356 4.535553 3.407026 1.220563 23 O 2.503399 4.535396 2.931758 1.220573 3.407040 21 22 23 21 O 0.000000 22 O 2.234808 0.000000 23 O 2.234875 4.439161 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 -0.846385 0.699629 1.435882 2 6 0 -0.847198 -0.697628 1.436449 3 6 0 -1.304638 -1.356292 0.297588 4 6 0 -2.402398 -0.760272 -0.515691 5 6 0 -2.401156 0.762753 -0.516899 6 6 0 -1.303108 1.358256 0.296347 7 1 0 -0.348681 1.255413 2.245060 8 1 0 -0.350882 -1.253437 2.246449 9 1 0 -1.153078 2.445334 0.191300 10 1 0 -1.154796 -2.443341 0.192585 11 1 0 -3.375845 1.132055 -0.090642 12 1 0 -2.350435 1.144686 -1.571154 13 1 0 -3.377296 -1.127360 -0.087903 14 1 0 -2.353361 -1.143928 -1.569401 15 6 0 0.278256 0.705319 -1.025128 16 6 0 0.276552 -0.703216 -1.026171 17 1 0 -0.139814 1.350989 -1.801588 18 1 0 -0.144741 -1.346927 -1.802427 19 6 0 1.465495 -1.140763 -0.243609 20 6 0 1.468985 1.138513 -0.242490 21 8 0 2.155149 -0.002371 0.218598 22 8 0 1.953784 2.217558 0.058185 23 8 0 1.946380 -2.221596 0.056973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578035 0.8578590 0.6508035 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 468.6050463174 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000087 -0.000138 -0.000548 Ang= -0.07 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) = -0.515044145865E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-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 0.000029336 -0.000076267 0.000110224 2 6 -0.000085452 0.000062616 0.000066313 3 6 0.000144572 -0.000054769 0.000002503 4 6 -0.000010784 -0.000006160 0.000024862 5 6 -0.000001042 -0.000015794 -0.000049256 6 6 -0.000091773 0.000105832 -0.000067398 7 1 0.000012769 0.000031628 0.000002980 8 1 -0.000025048 -0.000005775 -0.000001496 9 1 -0.000003210 -0.000008307 -0.000023726 10 1 0.000011189 -0.000017089 -0.000013605 11 1 0.000000891 0.000001915 -0.000007330 12 1 0.000007179 0.000012908 -0.000002334 13 1 -0.000013989 -0.000009979 0.000012037 14 1 0.000004617 0.000019621 0.000000889 15 6 0.000038111 -0.000073302 -0.000074419 16 6 0.000019470 0.000036641 0.000053004 17 1 0.000014013 0.000019253 0.000000212 18 1 -0.000016713 -0.000039848 -0.000003087 19 6 -0.000004070 -0.000017901 -0.000007039 20 6 0.000022336 -0.000009927 -0.000003603 21 8 -0.000054202 0.000010894 -0.000022286 22 8 0.000013769 0.000032792 -0.000002852 23 8 -0.000011968 0.000001019 0.000005407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144572 RMS 0.000040916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123476 RMS 0.000017060 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 14 15 16 17 19 20 22 24 25 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04845 0.00032 0.00243 0.00676 0.00852 Eigenvalues --- 0.01435 0.01705 0.02320 0.02736 0.02926 Eigenvalues --- 0.03015 0.03065 0.03269 0.03502 0.03710 Eigenvalues --- 0.03947 0.04296 0.04534 0.04974 0.05289 Eigenvalues --- 0.05529 0.05888 0.06175 0.06550 0.07064 Eigenvalues --- 0.07213 0.07397 0.08253 0.08691 0.08839 Eigenvalues --- 0.10090 0.10238 0.10661 0.10922 0.12603 Eigenvalues --- 0.13192 0.14695 0.15669 0.18372 0.22591 Eigenvalues --- 0.24076 0.25025 0.27140 0.30231 0.30841 Eigenvalues --- 0.31308 0.31442 0.31458 0.32163 0.32204 Eigenvalues --- 0.32691 0.32698 0.33230 0.33408 0.34026 Eigenvalues --- 0.34221 0.35586 0.41034 0.41795 0.47834 Eigenvalues --- 0.60903 0.87740 0.999731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R9 R4 D107 D88 1 0.47257 0.45709 0.20985 0.18661 0.16177 D90 D97 D106 D98 D99 1 -0.16021 -0.14993 0.13667 -0.13523 -0.12244 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02876 0.06194 0.00002 -0.04845 2 R2 0.04865 -0.10374 -0.00002 0.00032 3 R3 -0.00500 -0.00226 0.00000 0.00243 4 R4 0.19873 0.20985 0.00000 0.00676 5 R5 0.04548 -0.10128 0.00000 0.00852 6 R6 -0.00234 -0.00154 0.00001 0.01435 7 R7 0.01691 -0.03067 -0.00001 0.01705 8 R8 0.00594 -0.00476 0.00000 0.02320 9 R9 -0.21891 0.45709 0.00000 0.02736 10 R10 0.00316 -0.01150 0.00001 0.02926 11 R11 -0.00203 -0.00462 0.00001 0.03015 12 R12 -0.00197 0.00220 0.00001 0.03065 13 R13 0.01898 -0.02665 0.00003 0.03269 14 R14 -0.00242 -0.00132 -0.00001 0.03502 15 R15 -0.00129 -0.00183 0.00000 0.03710 16 R16 0.00593 -0.00778 0.00002 0.03947 17 R17 -0.24477 0.47257 -0.00001 0.04296 18 R18 0.44635 0.01953 0.00001 0.04534 19 R19 0.16466 0.04179 0.00000 0.04974 20 R20 0.06030 -0.07839 -0.00001 0.05289 21 R21 0.01196 -0.00374 0.00001 0.05529 22 R22 0.00328 0.00258 0.00001 0.05888 23 R23 0.00804 -0.00758 0.00001 0.06175 24 R24 0.00259 0.01614 0.00000 0.06550 25 R25 0.00032 0.02077 -0.00001 0.07064 26 R26 0.00108 0.00908 -0.00001 0.07213 27 R27 -0.00073 0.02194 0.00002 0.07397 28 R28 -0.00023 0.00925 0.00000 0.08253 29 A1 -0.01409 0.02102 -0.00001 0.08691 30 A2 0.02908 -0.01589 0.00000 0.08839 31 A3 0.00461 -0.01256 0.00000 0.10090 32 A4 -0.01242 -0.00837 0.00001 0.10238 33 A5 -0.08284 0.05704 0.00000 0.10661 34 A6 0.08433 -0.05977 0.00000 0.10922 35 A7 -0.01615 0.01812 0.00001 0.12603 36 A8 0.02328 -0.02253 0.00006 0.13192 37 A9 -0.00426 0.00325 -0.00001 0.14695 38 A10 -0.03921 0.01910 0.00001 0.15669 39 A11 -0.01391 0.01878 0.00001 0.18372 40 A12 0.05404 -0.03971 -0.00002 0.22591 41 A13 -0.00141 0.01625 0.00001 0.24076 42 A14 0.05397 -0.03935 -0.00002 0.25025 43 A15 0.03222 -0.06082 0.00000 0.27140 44 A16 -0.01753 0.01553 -0.00001 0.30231 45 A17 0.00620 -0.00566 -0.00008 0.30841 46 A18 -0.00110 0.01314 -0.00001 0.31308 47 A19 0.00242 -0.00758 -0.00001 0.31442 48 A20 0.01066 -0.01728 -0.00002 0.31458 49 A21 0.00033 0.00105 -0.00002 0.32163 50 A22 -0.01033 0.01941 0.00001 0.32204 51 A23 0.00098 -0.00005 0.00002 0.32691 52 A24 0.00423 -0.00226 -0.00002 0.32698 53 A25 0.00438 -0.00740 0.00007 0.33230 54 A26 -0.00237 0.00929 -0.00008 0.33408 55 A27 0.00406 -0.02195 0.00000 0.34026 56 A28 -0.03810 0.00949 -0.00003 0.34221 57 A29 -0.01383 0.03131 -0.00014 0.35586 58 A30 0.07254 -0.03350 -0.00009 0.41034 59 A31 0.00007 0.01482 0.00000 0.41795 60 A32 0.04852 -0.03293 0.00001 0.47834 61 A33 0.01126 -0.07757 -0.00001 0.60903 62 A34 -0.07468 0.06204 0.00000 0.87740 63 A35 -0.06315 0.05175 0.00000 0.99973 64 A36 -0.01481 -0.02834 0.000001000.00000 65 A37 0.08058 -0.07283 0.000001000.00000 66 A38 0.08452 -0.04486 0.000001000.00000 67 A39 -0.04153 0.02977 0.000001000.00000 68 A40 -0.00697 0.02644 0.000001000.00000 69 A41 -0.02717 0.01767 0.000001000.00000 70 A42 0.02130 -0.00928 0.000001000.00000 71 A43 0.05984 -0.08929 0.000001000.00000 72 A44 0.06975 -0.05233 0.000001000.00000 73 A45 -0.04455 0.04287 0.000001000.00000 74 A46 -0.01137 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0.000001000.00000 145 D58 -0.02937 -0.00921 0.000001000.00000 146 D59 -0.03722 0.01855 0.000001000.00000 147 D60 -0.02159 -0.01444 0.000001000.00000 148 D61 -0.03722 0.00248 0.000001000.00000 149 D62 -0.02853 -0.01502 0.000001000.00000 150 D63 -0.09602 0.08696 0.000001000.00000 151 D64 0.04863 -0.07226 0.000001000.00000 152 D65 0.01064 0.02979 0.000001000.00000 153 D66 -0.09821 0.09389 0.000001000.00000 154 D67 0.04644 -0.06533 0.000001000.00000 155 D68 0.00845 0.03672 0.000001000.00000 156 D69 -0.09221 0.06861 0.000001000.00000 157 D70 0.05244 -0.09062 0.000001000.00000 158 D71 0.01445 0.01144 0.000001000.00000 159 D72 -0.01217 0.00310 0.000001000.00000 160 D73 -0.02908 0.00115 0.000001000.00000 161 D74 -0.03455 0.00154 0.000001000.00000 162 D75 0.00525 0.00532 0.000001000.00000 163 D76 -0.01167 0.00337 0.000001000.00000 164 D77 -0.01714 0.00377 0.000001000.00000 165 D78 -0.00660 0.00996 0.000001000.00000 166 D79 -0.02351 0.00801 0.000001000.00000 167 D80 -0.02898 0.00841 0.000001000.00000 168 D81 0.06359 -0.02670 0.000001000.00000 169 D82 0.10936 -0.09416 0.000001000.00000 170 D83 -0.00165 -0.00341 0.000001000.00000 171 D84 0.07388 -0.10903 0.000001000.00000 172 D85 -0.08436 0.05637 0.000001000.00000 173 D86 -0.07684 0.10200 0.000001000.00000 174 D87 -0.00131 -0.00363 0.000001000.00000 175 D88 -0.15954 0.16177 0.000001000.00000 176 D89 0.08459 -0.05458 0.000001000.00000 177 D90 0.16012 -0.16021 0.000001000.00000 178 D91 0.00188 0.00519 0.000001000.00000 179 D92 0.01788 -0.02601 0.000001000.00000 180 D93 0.01609 -0.01322 0.000001000.00000 181 D94 -0.00260 -0.00008 0.000001000.00000 182 D95 0.00231 0.01461 0.000001000.00000 183 D96 0.00052 0.02740 0.000001000.00000 184 D97 0.15319 -0.14993 0.000001000.00000 185 D98 0.15809 -0.13523 0.000001000.00000 186 D99 0.15630 -0.12244 0.000001000.00000 187 D100 -0.10762 0.07533 0.000001000.00000 188 D101 0.06952 -0.10635 0.000001000.00000 189 D102 -0.05316 0.00546 0.000001000.00000 190 D103 -0.04726 0.05540 0.000001000.00000 191 D104 -0.00549 -0.02336 0.000001000.00000 192 D105 0.00041 0.02658 0.000001000.00000 193 D106 -0.16187 0.13667 0.000001000.00000 194 D107 -0.15597 0.18661 0.000001000.00000 195 D108 0.00685 0.03259 0.000001000.00000 196 D109 0.00223 -0.00680 0.000001000.00000 197 D110 -0.07241 0.00533 0.000001000.00000 198 D111 -0.00568 -0.02940 0.000001000.00000 199 D112 -0.00434 -0.03984 0.000001000.00000 200 D113 -0.02767 0.00002 0.000001000.00000 201 D114 -0.08454 0.01729 0.000001000.00000 202 D115 -0.08635 0.03079 0.000001000.00000 RFO step: Lambda0=1.075509053D-08 Lambda=-1.23554059D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00357297 RMS(Int)= 0.00000973 Iteration 2 RMS(Cart)= 0.00001111 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64044 -0.00002 0.00000 -0.00030 -0.00030 2.64014 R2 2.63271 -0.00011 0.00000 -0.00097 -0.00097 2.63174 R3 2.07988 0.00000 0.00000 -0.00007 -0.00007 2.07980 R4 5.46732 0.00000 0.00000 -0.00985 -0.00985 5.45747 R5 2.63215 0.00012 0.00000 0.00164 0.00164 2.63379 R6 2.07986 0.00001 0.00000 0.00015 0.00015 2.08001 R7 2.81673 -0.00004 0.00000 -0.00042 -0.00043 2.81630 R8 2.08312 0.00002 0.00000 0.00028 0.00028 2.08340 R9 4.08767 0.00000 0.00000 -0.00098 -0.00098 4.08669 R10 2.87810 -0.00005 0.00000 -0.00044 -0.00044 2.87766 R11 2.12809 -0.00002 0.00000 -0.00023 -0.00023 2.12786 R12 2.12113 -0.00001 0.00000 0.00006 0.00006 2.12119 R13 2.81671 0.00002 0.00000 -0.00010 -0.00010 2.81661 R14 2.12802 0.00000 0.00000 0.00003 0.00003 2.12805 R15 2.12113 -0.00001 0.00000 -0.00022 -0.00022 2.12091 R16 2.08323 -0.00002 0.00000 -0.00019 -0.00019 2.08304 R17 4.08519 0.00003 0.00000 -0.00139 -0.00139 4.08380 R18 6.27022 -0.00002 0.00000 -0.02121 -0.02121 6.24901 R19 4.21435 0.00002 0.00000 -0.00439 -0.00438 4.20997 R20 2.66175 -0.00005 0.00000 -0.00022 -0.00023 2.66152 R21 2.06540 0.00000 0.00000 -0.00003 -0.00003 2.06536 R22 2.81437 0.00001 0.00000 0.00018 0.00018 2.81455 R23 2.06528 0.00001 0.00000 0.00000 0.00000 2.06527 R24 2.81400 0.00004 0.00000 0.00044 0.00044 2.81445 R25 2.66257 0.00001 0.00000 0.00002 0.00002 2.66259 R26 2.30655 0.00000 0.00000 -0.00001 -0.00001 2.30654 R27 2.66246 0.00002 0.00000 0.00016 0.00017 2.66263 R28 2.30653 0.00000 0.00000 0.00002 0.00002 2.30655 A1 2.06337 0.00000 0.00000 -0.00036 -0.00036 2.06301 A2 2.10010 0.00000 0.00000 0.00056 0.00056 2.10067 A3 1.72379 -0.00001 0.00000 0.00239 0.00239 1.72618 A4 2.10699 0.00001 0.00000 -0.00038 -0.00038 2.10661 A5 1.28298 0.00000 0.00000 0.00017 0.00017 1.28315 A6 1.55880 0.00002 0.00000 -0.00354 -0.00354 1.55526 A7 2.06320 -0.00001 0.00000 0.00020 0.00020 2.06339 A8 2.10022 -0.00001 0.00000 -0.00036 -0.00036 2.09986 A9 2.10718 0.00002 0.00000 0.00001 0.00001 2.10719 A10 2.09313 -0.00002 0.00000 0.00074 0.00074 2.09387 A11 2.09389 0.00002 0.00000 -0.00001 -0.00001 2.09388 A12 1.68860 -0.00001 0.00000 -0.00112 -0.00112 1.68748 A13 2.02913 0.00000 0.00000 -0.00054 -0.00053 2.02860 A14 1.65462 0.00001 0.00000 -0.00033 -0.00033 1.65428 A15 1.71133 -0.00001 0.00000 0.00099 0.00099 1.71232 A16 1.98198 -0.00001 0.00000 -0.00015 -0.00016 1.98182 A17 1.87545 0.00001 0.00000 0.00038 0.00039 1.87584 A18 1.92129 0.00000 0.00000 -0.00004 -0.00004 1.92125 A19 1.90390 0.00000 0.00000 -0.00003 -0.00003 1.90387 A20 1.91880 0.00001 0.00000 0.00014 0.00015 1.91895 A21 1.85773 0.00000 0.00000 -0.00032 -0.00032 1.85741 A22 1.98198 0.00002 0.00000 0.00027 0.00026 1.98223 A23 1.90386 0.00000 0.00000 -0.00019 -0.00018 1.90368 A24 1.91883 -0.00002 0.00000 -0.00001 -0.00001 1.91882 A25 1.87557 -0.00001 0.00000 -0.00044 -0.00044 1.87514 A26 1.92114 0.00000 0.00000 0.00018 0.00018 1.92133 A27 1.85777 0.00000 0.00000 0.00017 0.00017 1.85793 A28 2.09313 0.00001 0.00000 -0.00049 -0.00049 2.09264 A29 2.09383 -0.00001 0.00000 -0.00011 -0.00011 2.09371 A30 1.68847 0.00003 0.00000 -0.00075 -0.00075 1.68772 A31 2.02889 0.00000 0.00000 0.00031 0.00031 2.02920 A32 1.65559 -0.00003 0.00000 0.00180 0.00179 1.65739 A33 1.71129 0.00000 0.00000 -0.00023 -0.00023 1.71106 A34 1.54646 -0.00001 0.00000 0.00320 0.00320 1.54966 A35 1.74413 0.00000 0.00000 0.00346 0.00345 1.74758 A36 1.87717 0.00001 0.00000 0.00138 0.00137 1.87854 A37 1.54683 0.00001 0.00000 0.00057 0.00057 1.54740 A38 1.74748 -0.00003 0.00000 -0.00349 -0.00349 1.74400 A39 2.20156 -0.00001 0.00000 -0.00010 -0.00011 2.20146 A40 1.86735 0.00001 0.00000 0.00011 0.00011 1.86746 A41 2.10287 0.00000 0.00000 0.00063 0.00063 2.10350 A42 1.87795 0.00000 0.00000 -0.00122 -0.00122 1.87673 A43 1.54585 0.00000 0.00000 0.00060 0.00060 1.54646 A44 1.74499 0.00001 0.00000 0.00173 0.00174 1.74673 A45 2.20184 0.00000 0.00000 -0.00005 -0.00005 2.20179 A46 1.86761 -0.00001 0.00000 -0.00017 -0.00017 1.86744 A47 2.10364 0.00000 0.00000 -0.00030 -0.00030 2.10334 A48 1.82754 -0.00001 0.00000 -0.00343 -0.00345 1.82410 A49 1.90266 0.00001 0.00000 0.00020 0.00020 1.90286 A50 2.35206 0.00001 0.00000 0.00000 0.00000 2.35206 A51 2.02843 -0.00002 0.00000 -0.00020 -0.00020 2.02823 A52 1.18195 0.00001 0.00000 0.00183 0.00183 1.18378 A53 1.64794 0.00002 0.00000 -0.00020 -0.00020 1.64774 A54 1.88501 -0.00002 0.00000 -0.00246 -0.00246 1.88255 A55 1.90268 0.00001 0.00000 0.00011 0.00011 1.90279 A56 2.35204 0.00000 0.00000 0.00001 0.00002 2.35206 A57 2.02842 -0.00001 0.00000 -0.00011 -0.00011 2.02831 A58 1.88443 -0.00003 0.00000 -0.00024 -0.00024 1.88419 A59 1.19220 0.00002 0.00000 0.00155 0.00155 1.19375 D1 -0.00001 0.00000 0.00000 0.00275 0.00275 0.00274 D2 2.97301 -0.00001 0.00000 0.00172 0.00172 2.97473 D3 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D58 2.02999 0.00000 0.00000 0.01009 0.01009 2.04008 D59 -0.00101 0.00000 0.00000 0.01000 0.01000 0.00900 D60 -0.59146 0.00000 0.00000 0.00606 0.00607 -0.58539 D61 1.60463 -0.00001 0.00000 0.00594 0.00594 1.61057 D62 -2.61881 -0.00001 0.00000 0.00580 0.00580 -2.61301 D63 -0.56127 -0.00002 0.00000 -0.00705 -0.00705 -0.56832 D64 2.96621 -0.00001 0.00000 -0.00622 -0.00622 2.95999 D65 1.19548 0.00000 0.00000 -0.00695 -0.00695 1.18853 D66 1.54596 -0.00001 0.00000 -0.00743 -0.00742 1.53853 D67 -1.20975 -0.00001 0.00000 -0.00659 -0.00659 -1.21634 D68 -2.98048 0.00000 0.00000 -0.00732 -0.00732 -2.98780 D69 -2.72098 -0.00002 0.00000 -0.00738 -0.00737 -2.72835 D70 0.80650 -0.00001 0.00000 -0.00654 -0.00654 0.79996 D71 -0.96423 0.00000 0.00000 -0.00727 -0.00727 -0.97150 D72 1.00554 0.00001 0.00000 -0.00233 -0.00233 1.00321 D73 -3.04932 0.00000 0.00000 -0.00193 -0.00193 -3.05126 D74 -0.94193 0.00000 0.00000 -0.00146 -0.00145 -0.94338 D75 -1.10538 0.00000 0.00000 -0.00204 -0.00204 -1.10742 D76 1.12295 -0.00001 0.00000 -0.00164 -0.00164 1.12131 D77 -3.05284 -0.00001 0.00000 -0.00117 -0.00116 -3.05401 D78 3.12871 0.00000 0.00000 -0.00268 -0.00268 3.12603 D79 -0.92615 0.00000 0.00000 -0.00228 -0.00228 -0.92843 D80 1.18124 0.00000 0.00000 -0.00181 -0.00180 1.17944 D81 -0.49788 0.00000 0.00000 -0.00280 -0.00281 -0.50069 D82 -0.34975 0.00000 0.00000 -0.00790 -0.00790 -0.35765 D83 -0.00176 0.00003 0.00000 0.00399 0.00399 0.00224 D84 1.76976 0.00002 0.00000 0.00379 0.00378 1.77354 D85 -1.86381 0.00002 0.00000 0.00261 0.00261 -1.86119 D86 -1.77379 0.00001 0.00000 0.00217 0.00217 -1.77162 D87 -0.00228 0.00001 0.00000 0.00196 0.00196 -0.00032 D88 2.64734 0.00000 0.00000 0.00079 0.00079 2.64813 D89 1.86267 0.00001 0.00000 0.00068 0.00068 1.86335 D90 -2.64901 0.00000 0.00000 0.00047 0.00046 -2.64854 D91 0.00062 0.00000 0.00000 -0.00070 -0.00070 -0.00009 D92 1.94882 0.00000 0.00000 0.00124 0.00124 1.95006 D93 -1.20378 0.00000 0.00000 0.00265 0.00265 -1.20113 D94 -1.52395 -0.00002 0.00000 0.00071 0.00071 -1.52323 D95 -0.00628 0.00000 0.00000 0.00111 0.00111 -0.00517 D96 3.12431 0.00000 0.00000 0.00251 0.00251 3.12682 D97 2.07889 -0.00003 0.00000 -0.00045 -0.00045 2.07844 D98 -2.68663 0.00000 0.00000 -0.00005 -0.00005 -2.68668 D99 0.44396 0.00000 0.00000 0.00136 0.00136 0.44531 D100 -1.25880 0.00000 0.00000 0.00474 0.00474 -1.25405 D101 2.43482 0.00001 0.00000 0.00601 0.00601 2.44082 D102 -1.94980 0.00001 0.00000 0.00077 0.00077 -1.94903 D103 1.20197 0.00000 0.00000 0.00030 0.00030 1.20227 D104 0.00524 0.00001 0.00000 0.00008 0.00008 0.00532 D105 -3.12618 0.00000 0.00000 -0.00039 -0.00039 -3.12657 D106 2.68814 0.00000 0.00000 -0.00093 -0.00092 2.68722 D107 -0.44328 -0.00001 0.00000 -0.00139 -0.00139 -0.44468 D108 -0.00918 0.00000 0.00000 0.00061 0.00061 -0.00856 D109 3.12437 0.00000 0.00000 0.00099 0.00099 3.12536 D110 1.19536 0.00002 0.00000 0.00081 0.00081 1.19617 D111 0.00956 0.00000 0.00000 -0.00105 -0.00105 0.00851 D112 -3.12332 0.00000 0.00000 -0.00217 -0.00217 -3.12549 D113 0.19215 0.00000 0.00000 0.00121 0.00121 0.19336 D114 1.52147 -0.00001 0.00000 0.00148 0.00148 1.52295 D115 -1.63171 -0.00001 0.00000 0.00296 0.00296 -1.62875 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.016594 0.001800 NO RMS Displacement 0.003572 0.001200 NO Predicted change in Energy=-6.095117D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905845 0.462645 -0.086458 2 6 0 -0.501245 0.367906 -1.420331 3 6 0 0.589061 -0.446123 -1.722155 4 6 0 1.710230 -0.579763 -0.749435 5 6 0 1.270992 -0.468187 0.704359 6 6 0 -0.195458 -0.259000 0.869615 7 1 0 -1.853016 0.959157 0.173601 8 1 0 -1.125149 0.792428 -2.221611 9 1 0 -0.588475 -0.349086 1.895521 10 1 0 0.824205 -0.684691 -2.772523 11 1 0 1.792732 0.409069 1.180110 12 1 0 1.596969 -1.378827 1.273666 13 1 0 2.451760 0.237388 -0.973736 14 1 0 2.248894 -1.550830 -0.913282 15 6 0 -0.745682 -2.225226 0.161550 16 6 0 -0.341230 -2.322747 -1.184014 17 1 0 -0.226578 -2.652662 1.023151 18 1 0 0.548048 -2.839076 -1.554158 19 6 0 -1.574601 -2.250220 -2.015684 20 6 0 -2.229133 -2.092282 0.161752 21 8 0 -2.691482 -2.104532 -1.169176 22 8 0 -3.082719 -1.989200 1.028101 23 8 0 -1.807984 -2.296955 -3.212818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397101 0.000000 3 C 2.395017 1.393739 0.000000 4 C 2.893095 2.497759 1.490324 0.000000 5 C 2.496089 2.890360 2.520613 1.522792 0.000000 6 C 1.392659 2.393819 2.714362 2.521082 1.490484 7 H 1.100585 2.171976 3.395945 3.989610 3.475405 8 H 2.171573 1.100693 2.173013 3.477009 3.986470 9 H 2.165150 3.393606 3.805731 3.511843 2.211485 10 H 3.394760 2.166380 1.102488 2.211095 3.512151 11 H 2.981507 3.467898 3.256274 2.169732 1.126113 12 H 3.391907 3.835518 3.295567 2.178134 1.122335 13 H 3.480160 2.989435 2.120605 1.126017 2.169805 14 H 3.832767 3.391447 2.151674 1.122487 2.178341 15 C 2.704036 3.047365 2.914635 3.093371 2.729249 16 C 3.046609 2.705746 2.162581 2.726782 3.099129 17 H 3.376059 3.894852 3.615355 3.345175 2.667634 18 H 3.894780 3.376930 2.399193 2.665097 3.353306 19 C 3.395406 2.891560 2.832377 3.896656 4.321073 20 C 2.887967 3.397220 3.768443 4.317007 3.896534 21 O 3.309257 3.312577 3.717267 4.677197 4.678564 22 O 3.463029 4.267877 4.840141 5.302688 4.623104 23 O 4.266542 3.467285 3.375423 4.625455 5.307425 6 7 8 9 10 6 C 0.000000 7 H 2.171599 0.000000 8 H 3.394924 2.508909 0.000000 9 H 1.102298 2.505109 4.306025 0.000000 10 H 3.806061 4.306901 2.507064 4.888653 0.000000 11 H 2.120288 3.821928 4.498077 2.599377 4.213985 12 H 2.151758 4.310302 4.933684 2.494641 4.177396 13 H 3.263757 4.513139 3.828778 4.221329 2.595150 14 H 3.289742 4.930215 4.311236 4.169439 2.497342 15 C 2.161052 3.371443 3.863896 2.559545 3.666958 16 C 2.915080 3.859987 3.375715 3.666061 2.562192 17 H 2.398782 4.051205 4.817111 2.489670 4.402749 18 H 3.617218 4.814232 4.053752 4.403637 2.490391 19 C 3.767220 3.894943 3.082551 4.459179 2.962761 20 C 2.828043 3.074554 3.901378 2.955748 4.462528 21 O 3.713865 3.448516 3.457369 4.110548 4.116640 22 O 3.369716 3.306834 4.704270 3.108641 5.604511 23 O 4.839397 4.698098 3.315577 5.601476 3.117959 11 12 13 14 15 11 H 0.000000 12 H 1.801013 0.000000 13 H 2.258947 2.897177 0.000000 14 H 2.903718 2.288522 1.800704 0.000000 15 C 3.797437 2.727858 4.192491 3.252317 0.000000 16 C 4.195914 3.269219 3.794641 2.716228 1.408415 17 H 3.671028 2.238468 4.417402 3.330431 1.092944 18 H 4.424467 3.350993 3.664101 2.227819 2.234772 19 C 5.350126 4.651667 4.846177 4.040242 2.329824 20 C 4.844503 4.047768 5.350463 4.636981 1.489396 21 O 5.652036 4.988481 5.654709 4.977890 2.360410 22 O 5.435515 4.725710 6.292496 5.690978 2.503669 23 O 6.291704 5.706593 5.438916 4.722587 3.538360 16 17 18 19 20 16 C 0.000000 17 H 2.234629 0.000000 18 H 1.092895 2.697651 0.000000 19 C 1.489342 3.348678 2.250644 0.000000 20 C 2.329887 2.250835 3.348848 2.279163 0.000000 21 O 2.360407 3.344024 3.343998 1.408980 1.409002 22 O 3.538426 2.932191 4.535727 3.406930 1.220571 23 O 2.503613 4.535506 2.931882 1.220567 3.406903 21 22 23 21 O 0.000000 22 O 2.234814 0.000000 23 O 2.234742 4.439038 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 -0.842472 0.698100 1.435042 2 6 0 -0.844803 -0.698999 1.435865 3 6 0 -1.303925 -1.358021 0.296828 4 6 0 -2.400821 -0.761723 -0.516998 5 6 0 -2.403797 0.761055 -0.511431 6 6 0 -1.302258 1.356340 0.297142 7 1 0 -0.340630 1.253997 2.241529 8 1 0 -0.347595 -1.254899 2.245361 9 1 0 -1.151980 2.443213 0.191394 10 1 0 -1.155403 -2.445439 0.192210 11 1 0 -3.376541 1.125546 -0.076635 12 1 0 -2.361493 1.147753 -1.564195 13 1 0 -3.376027 -1.133333 -0.094161 14 1 0 -2.347532 -1.140712 -1.572226 15 6 0 0.275688 0.702919 -1.026971 16 6 0 0.277409 -0.705495 -1.026179 17 1 0 -0.144783 1.346455 -1.803883 18 1 0 -0.141614 -1.351194 -1.802009 19 6 0 1.467855 -1.138950 -0.243177 20 6 0 1.465037 1.140211 -0.244331 21 8 0 2.154822 0.001701 0.217490 22 8 0 1.945786 2.220916 0.056919 23 8 0 1.951408 -2.218118 0.059076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581490 0.8585267 0.6511445 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 468.6652393387 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 -0.000334 -0.000771 Ang= 0.10 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) = -0.515018100857E-01 A.U. after 13 cycles NFock= 12 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 -0.000213596 0.000200735 -0.000384295 2 6 0.000453775 -0.000330120 -0.000310210 3 6 -0.000674900 0.000310913 0.000022049 4 6 0.000044374 0.000037473 -0.000009053 5 6 0.000037173 -0.000029087 0.000129347 6 6 0.000252339 -0.000278492 0.000387992 7 1 -0.000004816 0.000146201 -0.000042665 8 1 0.000076117 -0.000040921 0.000000853 9 1 -0.000006951 -0.000031922 0.000084739 10 1 -0.000082686 0.000022209 0.000079929 11 1 0.000017583 0.000002830 0.000033623 12 1 -0.000004682 -0.000054512 0.000023813 13 1 0.000034241 0.000061376 -0.000005012 14 1 0.000009002 0.000009857 -0.000006933 15 6 -0.000125321 0.000019371 0.000200138 16 6 -0.000017803 0.000092091 -0.000235992 17 1 -0.000002516 -0.000005646 0.000001642 18 1 -0.000017077 -0.000050341 -0.000022192 19 6 0.000059232 0.000011282 0.000005280 20 6 0.000030541 -0.000057607 -0.000032979 21 8 0.000112963 0.000008141 0.000074970 22 8 0.000008752 -0.000020839 0.000014097 23 8 0.000014254 -0.000022992 -0.000009141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674900 RMS 0.000158222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592034 RMS 0.000070553 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 14 15 16 17 19 20 22 24 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04921 0.00030 0.00229 0.00683 0.00822 Eigenvalues --- 0.01368 0.01681 0.02297 0.02706 0.02905 Eigenvalues --- 0.03008 0.03057 0.03215 0.03502 0.03710 Eigenvalues --- 0.03906 0.04283 0.04528 0.04974 0.05284 Eigenvalues --- 0.05517 0.05876 0.06165 0.06552 0.07049 Eigenvalues --- 0.07206 0.07378 0.08271 0.08683 0.08843 Eigenvalues --- 0.10104 0.10223 0.10659 0.10919 0.12584 Eigenvalues --- 0.13109 0.14686 0.15669 0.18393 0.22594 Eigenvalues --- 0.24078 0.25024 0.27140 0.30228 0.30942 Eigenvalues --- 0.31310 0.31443 0.31465 0.32168 0.32198 Eigenvalues --- 0.32694 0.32702 0.33268 0.33471 0.34027 Eigenvalues --- 0.34242 0.35711 0.41109 0.41796 0.48154 Eigenvalues --- 0.61077 0.87781 1.000731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R9 R4 D107 D88 1 0.47620 0.45623 0.21674 0.18402 0.16244 D90 D97 D98 D106 D99 1 -0.15884 -0.14782 -0.13127 0.13095 -0.11912 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02866 0.06327 -0.00007 -0.04921 2 R2 0.04845 -0.10492 0.00001 0.00030 3 R3 -0.00498 -0.00278 0.00007 0.00229 4 R4 0.20119 0.21674 -0.00001 0.00683 5 R5 0.04499 -0.10048 0.00000 0.00822 6 R6 -0.00233 -0.00140 -0.00002 0.01368 7 R7 0.01692 -0.03137 0.00002 0.01681 8 R8 0.00586 -0.00448 0.00002 0.02297 9 R9 -0.21683 0.45623 0.00001 0.02706 10 R10 0.00322 -0.00910 0.00002 0.02905 11 R11 -0.00198 -0.00418 -0.00001 0.03008 12 R12 -0.00205 0.00272 0.00001 0.03057 13 R13 0.01873 -0.02781 0.00002 0.03215 14 R14 -0.00240 -0.00163 0.00002 0.03502 15 R15 -0.00126 -0.00206 0.00004 0.03710 16 R16 0.00590 -0.00786 -0.00001 0.03906 17 R17 -0.24277 0.47620 -0.00002 0.04283 18 R18 0.44912 0.02837 0.00001 0.04528 19 R19 0.16529 0.03732 -0.00003 0.04974 20 R20 0.06004 -0.07768 0.00000 0.05284 21 R21 0.01188 -0.00399 0.00004 0.05517 22 R22 0.00307 0.00068 0.00002 0.05876 23 R23 0.00803 -0.00825 0.00007 0.06165 24 R24 0.00249 0.01452 0.00000 0.06552 25 R25 0.00035 0.02042 -0.00001 0.07049 26 R26 0.00109 0.00954 0.00002 0.07206 27 R27 -0.00077 0.02197 0.00001 0.07378 28 R28 -0.00018 0.00987 -0.00007 0.08271 29 A1 -0.01392 0.02183 -0.00004 0.08683 30 A2 0.02876 -0.01548 0.00003 0.08843 31 A3 0.00435 -0.01300 0.00007 0.10104 32 A4 -0.01229 -0.00925 0.00001 0.10223 33 A5 -0.08274 0.05886 0.00003 0.10659 34 A6 0.08425 -0.05932 0.00000 0.10919 35 A7 -0.01612 0.01786 0.00005 0.12584 36 A8 0.02318 -0.02240 -0.00006 0.13109 37 A9 -0.00422 0.00379 0.00003 0.14686 38 A10 -0.03902 0.01871 -0.00007 0.15669 39 A11 -0.01381 0.01945 0.00001 0.18393 40 A12 0.05396 -0.03934 0.00007 0.22594 41 A13 -0.00136 0.01569 -0.00012 0.24078 42 A14 0.05391 -0.03995 0.00003 0.25024 43 A15 0.03165 -0.06010 -0.00004 0.27140 44 A16 -0.01727 0.01491 0.00009 0.30228 45 A17 0.00602 -0.00668 0.00038 0.30942 46 A18 -0.00104 0.01378 0.00006 0.31310 47 A19 0.00238 -0.00646 0.00004 0.31443 48 A20 0.01052 -0.01731 0.00013 0.31465 49 A21 0.00037 0.00100 0.00014 0.32168 50 A22 -0.01033 0.02030 0.00001 0.32198 51 A23 0.00101 0.00053 -0.00005 0.32694 52 A24 0.00422 -0.00239 0.00010 0.32702 53 A25 0.00437 -0.00716 -0.00022 0.33268 54 A26 -0.00231 0.00787 0.00041 0.33471 55 A27 0.00399 -0.02214 0.00000 0.34027 56 A28 -0.03805 0.01038 0.00015 0.34242 57 A29 -0.01366 0.03072 0.00055 0.35711 58 A30 0.07267 -0.03530 0.00043 0.41109 59 A31 0.00005 0.01507 -0.00001 0.41796 60 A32 0.04818 -0.03353 0.00000 0.48154 61 A33 0.01070 -0.07622 0.00004 0.61077 62 A34 -0.07453 0.06227 -0.00003 0.87781 63 A35 -0.06349 0.05019 0.00001 1.00073 64 A36 -0.01522 -0.03015 0.000001000.00000 65 A37 0.08021 -0.07226 0.000001000.00000 66 A38 0.08472 -0.04064 0.000001000.00000 67 A39 -0.04127 0.02939 0.000001000.00000 68 A40 -0.00684 0.02722 0.000001000.00000 69 A41 -0.02704 0.01563 0.000001000.00000 70 A42 0.02152 -0.00728 0.000001000.00000 71 A43 0.05917 -0.09050 0.000001000.00000 72 A44 0.06944 -0.05587 0.000001000.00000 73 A45 -0.04420 0.04352 0.000001000.00000 74 A46 -0.01141 0.00751 0.000001000.00000 75 A47 -0.01896 0.02758 0.000001000.00000 76 A48 -0.02796 0.05564 0.000001000.00000 77 A49 0.00643 -0.00946 0.000001000.00000 78 A50 0.00239 0.01319 0.000001000.00000 79 A51 -0.00887 -0.00412 0.000001000.00000 80 A52 -0.07215 0.03058 0.000001000.00000 81 A53 0.02870 -0.00128 0.000001000.00000 82 A54 0.04749 -0.03303 0.000001000.00000 83 A55 0.00365 -0.01594 0.000001000.00000 84 A56 0.00516 0.03003 0.000001000.00000 85 A57 -0.00883 -0.01400 0.000001000.00000 86 A58 0.00823 -0.00895 0.000001000.00000 87 A59 -0.02891 0.02565 0.000001000.00000 88 D1 -0.01215 -0.01146 0.000001000.00000 89 D2 0.00610 -0.01596 0.000001000.00000 90 D3 -0.02755 0.00845 0.000001000.00000 91 D4 -0.00929 0.00396 0.000001000.00000 92 D5 0.07991 -0.07220 0.000001000.00000 93 D6 0.09816 -0.07669 0.000001000.00000 94 D7 0.12633 -0.09262 0.000001000.00000 95 D8 -0.02001 0.06991 0.000001000.00000 96 D9 0.03420 -0.03422 0.000001000.00000 97 D10 0.14596 -0.11323 0.000001000.00000 98 D11 -0.00038 0.04930 0.000001000.00000 99 D12 0.05383 -0.05482 0.000001000.00000 100 D13 0.09158 -0.08285 0.000001000.00000 101 D14 -0.05476 0.07968 0.000001000.00000 102 D15 0.02540 -0.04768 0.000001000.00000 103 D16 0.00964 -0.03029 0.000001000.00000 104 D17 -0.03197 0.00385 0.000001000.00000 105 D18 0.01885 -0.02314 0.000001000.00000 106 D19 0.02239 -0.00468 0.000001000.00000 107 D20 0.00730 0.01995 0.000001000.00000 108 D21 0.03659 -0.05069 0.000001000.00000 109 D22 0.04013 -0.03223 0.000001000.00000 110 D23 0.02503 -0.00761 0.000001000.00000 111 D24 0.06293 -0.05007 0.000001000.00000 112 D25 0.06647 -0.03161 0.000001000.00000 113 D26 0.05138 -0.00699 0.000001000.00000 114 D27 -0.13080 0.11027 0.000001000.00000 115 D28 0.02408 -0.04687 0.000001000.00000 116 D29 -0.04328 0.04362 0.000001000.00000 117 D30 -0.15189 0.11743 0.000001000.00000 118 D31 0.00298 -0.03971 0.000001000.00000 119 D32 -0.06438 0.05078 0.000001000.00000 120 D33 0.15088 -0.10430 0.000001000.00000 121 D34 0.15451 -0.10087 0.000001000.00000 122 D35 0.15127 -0.10555 0.000001000.00000 123 D36 -0.00076 0.04796 0.000001000.00000 124 D37 0.00287 0.05139 0.000001000.00000 125 D38 -0.00036 0.04671 0.000001000.00000 126 D39 0.06278 -0.03782 0.000001000.00000 127 D40 0.06641 -0.03438 0.000001000.00000 128 D41 0.06317 -0.03906 0.000001000.00000 129 D42 0.01406 0.00341 0.000001000.00000 130 D43 0.03428 -0.00720 0.000001000.00000 131 D44 0.03683 -0.01356 0.000001000.00000 132 D45 -0.00663 0.00843 0.000001000.00000 133 D46 0.01359 -0.00218 0.000001000.00000 134 D47 0.01614 -0.00853 0.000001000.00000 135 D48 0.00828 0.00626 0.000001000.00000 136 D49 0.02850 -0.00435 0.000001000.00000 137 D50 0.03105 -0.01070 0.000001000.00000 138 D51 -0.03720 0.00629 0.000001000.00000 139 D52 -0.03675 0.00184 0.000001000.00000 140 D53 -0.04453 0.02957 0.000001000.00000 141 D54 -0.03910 0.00295 0.000001000.00000 142 D55 -0.03865 -0.00150 0.000001000.00000 143 D56 -0.04642 0.02624 0.000001000.00000 144 D57 -0.03133 -0.00937 0.000001000.00000 145 D58 -0.03088 -0.01381 0.000001000.00000 146 D59 -0.03866 0.01392 0.000001000.00000 147 D60 -0.02293 -0.01613 0.000001000.00000 148 D61 -0.03828 0.00043 0.000001000.00000 149 D62 -0.02971 -0.01580 0.000001000.00000 150 D63 -0.09478 0.09124 0.000001000.00000 151 D64 0.04897 -0.06903 0.000001000.00000 152 D65 0.01175 0.03181 0.000001000.00000 153 D66 -0.09694 0.09961 0.000001000.00000 154 D67 0.04681 -0.06066 0.000001000.00000 155 D68 0.00959 0.04018 0.000001000.00000 156 D69 -0.09099 0.07349 0.000001000.00000 157 D70 0.05276 -0.08678 0.000001000.00000 158 D71 0.01554 0.01405 0.000001000.00000 159 D72 -0.01189 0.00603 0.000001000.00000 160 D73 -0.02863 0.00328 0.000001000.00000 161 D74 -0.03442 0.00236 0.000001000.00000 162 D75 0.00541 0.00782 0.000001000.00000 163 D76 -0.01133 0.00507 0.000001000.00000 164 D77 -0.01712 0.00415 0.000001000.00000 165 D78 -0.00631 0.01227 0.000001000.00000 166 D79 -0.02305 0.00952 0.000001000.00000 167 D80 -0.02884 0.00860 0.000001000.00000 168 D81 0.06387 -0.02430 0.000001000.00000 169 D82 0.11022 -0.09244 0.000001000.00000 170 D83 -0.00200 -0.00672 0.000001000.00000 171 D84 0.07302 -0.11203 0.000001000.00000 172 D85 -0.08441 0.05612 0.000001000.00000 173 D86 -0.07643 0.09959 0.000001000.00000 174 D87 -0.00141 -0.00571 0.000001000.00000 175 D88 -0.15884 0.16244 0.000001000.00000 176 D89 0.08437 -0.05353 0.000001000.00000 177 D90 0.15939 -0.15884 0.000001000.00000 178 D91 0.00196 0.00931 0.000001000.00000 179 D92 0.01733 -0.02477 0.000001000.00000 180 D93 0.01539 -0.01262 0.000001000.00000 181 D94 -0.00256 -0.00064 0.000001000.00000 182 D95 0.00215 0.01591 0.000001000.00000 183 D96 0.00020 0.02806 0.000001000.00000 184 D97 0.15265 -0.14782 0.000001000.00000 185 D98 0.15736 -0.13127 0.000001000.00000 186 D99 0.15542 -0.11912 0.000001000.00000 187 D100 -0.10768 0.07263 0.000001000.00000 188 D101 0.06849 -0.11199 0.000001000.00000 189 D102 -0.05324 -0.00365 0.000001000.00000 190 D103 -0.04732 0.04943 0.000001000.00000 191 D104 -0.00546 -0.03165 0.000001000.00000 192 D105 0.00046 0.02143 0.000001000.00000 193 D106 -0.16094 0.13095 0.000001000.00000 194 D107 -0.15502 0.18402 0.000001000.00000 195 D108 0.00672 0.04166 0.000001000.00000 196 D109 0.00208 -0.00023 0.000001000.00000 197 D110 -0.07236 -0.00303 0.000001000.00000 198 D111 -0.00551 -0.03587 0.000001000.00000 199 D112 -0.00404 -0.04576 0.000001000.00000 200 D113 -0.02785 -0.00117 0.000001000.00000 201 D114 -0.08448 0.01351 0.000001000.00000 202 D115 -0.08647 0.02632 0.000001000.00000 RFO step: Lambda0=8.677081565D-08 Lambda=-5.70225106D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00222385 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64014 0.00011 0.00000 0.00014 0.00014 2.64028 R2 2.63174 0.00048 0.00000 0.00105 0.00105 2.63279 R3 2.07980 0.00004 0.00000 0.00008 0.00008 2.07989 R4 5.45747 0.00000 0.00000 0.00812 0.00812 5.46558 R5 2.63379 -0.00059 0.00000 -0.00169 -0.00169 2.63210 R6 2.08001 -0.00006 0.00000 -0.00016 -0.00016 2.07985 R7 2.81630 0.00020 0.00000 0.00043 0.00043 2.81673 R8 2.08340 -0.00010 0.00000 -0.00029 -0.00029 2.08311 R9 4.08669 -0.00002 0.00000 0.00060 0.00060 4.08729 R10 2.87766 0.00013 0.00000 0.00028 0.00028 2.87794 R11 2.12786 0.00007 0.00000 0.00019 0.00019 2.12806 R12 2.12119 0.00001 0.00000 -0.00003 -0.00003 2.12116 R13 2.81661 -0.00002 0.00000 0.00016 0.00016 2.81677 R14 2.12805 0.00002 0.00000 0.00000 0.00000 2.12805 R15 2.12091 0.00005 0.00000 0.00022 0.00022 2.12113 R16 2.08304 0.00008 0.00000 0.00019 0.00019 2.08323 R17 4.08380 -0.00007 0.00000 0.00092 0.00092 4.08472 R18 6.24901 0.00008 0.00000 0.01992 0.01992 6.26893 R19 4.20997 0.00001 0.00000 0.00493 0.00493 4.21490 R20 2.66152 0.00018 0.00000 0.00026 0.00025 2.66177 R21 2.06536 0.00000 0.00000 0.00005 0.00005 2.06542 R22 2.81455 -0.00007 0.00000 -0.00014 -0.00014 2.81441 R23 2.06527 0.00000 0.00000 0.00003 0.00003 2.06531 R24 2.81445 -0.00014 0.00000 -0.00025 -0.00025 2.81419 R25 2.66259 -0.00004 0.00000 0.00005 0.00005 2.66263 R26 2.30654 0.00001 0.00000 0.00001 0.00001 2.30655 R27 2.66263 -0.00006 0.00000 -0.00012 -0.00012 2.66251 R28 2.30655 -0.00003 0.00000 0.00000 0.00000 2.30654 A1 2.06301 -0.00002 0.00000 0.00037 0.00037 2.06338 A2 2.10067 0.00001 0.00000 -0.00046 -0.00046 2.10021 A3 1.72618 -0.00001 0.00000 -0.00113 -0.00113 1.72506 A4 2.10661 0.00001 0.00000 0.00030 0.00030 2.10691 A5 1.28315 -0.00003 0.00000 -0.00106 -0.00106 1.28209 A6 1.55526 0.00003 0.00000 0.00339 0.00339 1.55865 A7 2.06339 0.00006 0.00000 -0.00011 -0.00012 2.06327 A8 2.09986 0.00004 0.00000 0.00033 0.00034 2.10019 A9 2.10719 -0.00009 0.00000 -0.00011 -0.00011 2.10708 A10 2.09387 0.00006 0.00000 -0.00037 -0.00037 2.09350 A11 2.09388 -0.00008 0.00000 -0.00011 -0.00011 2.09378 A12 1.68748 0.00008 0.00000 0.00044 0.00044 1.68792 A13 2.02860 0.00001 0.00000 0.00042 0.00042 2.02901 A14 1.65428 -0.00005 0.00000 0.00044 0.00043 1.65472 A15 1.71232 -0.00002 0.00000 -0.00074 -0.00073 1.71158 A16 1.98182 0.00008 0.00000 0.00030 0.00029 1.98212 A17 1.87584 -0.00002 0.00000 -0.00021 -0.00021 1.87563 A18 1.92125 -0.00002 0.00000 -0.00004 -0.00004 1.92120 A19 1.90387 -0.00001 0.00000 -0.00004 -0.00004 1.90383 A20 1.91895 -0.00004 0.00000 -0.00023 -0.00022 1.91872 A21 1.85741 0.00001 0.00000 0.00022 0.00022 1.85763 A22 1.98223 -0.00011 0.00000 -0.00030 -0.00031 1.98192 A23 1.90368 0.00001 0.00000 0.00013 0.00014 1.90382 A24 1.91882 0.00007 0.00000 0.00002 0.00002 1.91884 A25 1.87514 0.00004 0.00000 0.00037 0.00038 1.87552 A26 1.92133 0.00002 0.00000 0.00005 0.00006 1.92138 A27 1.85793 -0.00002 0.00000 -0.00027 -0.00028 1.85766 A28 2.09264 -0.00006 0.00000 0.00017 0.00017 2.09281 A29 2.09371 0.00007 0.00000 0.00024 0.00024 2.09396 A30 1.68772 -0.00009 0.00000 0.00081 0.00081 1.68852 A31 2.02920 -0.00001 0.00000 -0.00019 -0.00018 2.02901 A32 1.65739 0.00007 0.00000 -0.00171 -0.00172 1.65567 A33 1.71106 0.00000 0.00000 0.00028 0.00028 1.71134 A34 1.54966 -0.00004 0.00000 -0.00344 -0.00344 1.54622 A35 1.74758 0.00003 0.00000 -0.00242 -0.00242 1.74517 A36 1.87854 0.00001 0.00000 -0.00074 -0.00074 1.87780 A37 1.54740 -0.00007 0.00000 -0.00026 -0.00026 1.54714 A38 1.74400 0.00005 0.00000 0.00185 0.00185 1.74585 A39 2.20146 0.00005 0.00000 0.00007 0.00007 2.20153 A40 1.86746 -0.00007 0.00000 -0.00003 -0.00003 1.86743 A41 2.10350 0.00003 0.00000 -0.00040 -0.00040 2.10310 A42 1.87673 -0.00002 0.00000 0.00067 0.00067 1.87740 A43 1.54646 0.00006 0.00000 -0.00057 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0.00900 -0.00002 0.00000 -0.00641 -0.00641 0.00258 D60 -0.58539 0.00000 0.00000 -0.00332 -0.00332 -0.58870 D61 1.61057 0.00005 0.00000 -0.00313 -0.00313 1.60744 D62 -2.61301 0.00002 0.00000 -0.00317 -0.00317 -2.61618 D63 -0.56832 0.00008 0.00000 0.00482 0.00482 -0.56350 D64 2.95999 0.00004 0.00000 0.00415 0.00415 2.96414 D65 1.18853 0.00001 0.00000 0.00477 0.00477 1.19330 D66 1.53853 0.00005 0.00000 0.00506 0.00506 1.54359 D67 -1.21634 0.00002 0.00000 0.00439 0.00439 -1.21195 D68 -2.98780 -0.00002 0.00000 0.00501 0.00501 -2.98279 D69 -2.72835 0.00006 0.00000 0.00497 0.00497 -2.72338 D70 0.79996 0.00003 0.00000 0.00430 0.00430 0.80427 D71 -0.97150 -0.00001 0.00000 0.00492 0.00492 -0.96658 D72 1.00321 -0.00007 0.00000 -0.00027 -0.00027 1.00293 D73 -3.05126 -0.00004 0.00000 -0.00045 -0.00045 -3.05171 D74 -0.94338 -0.00003 0.00000 -0.00076 -0.00076 -0.94415 D75 -1.10742 -0.00001 0.00000 -0.00026 -0.00026 -1.10768 D76 1.12131 0.00002 0.00000 -0.00044 -0.00044 1.12087 D77 -3.05401 0.00004 0.00000 -0.00075 -0.00075 -3.05476 D78 3.12603 -0.00002 0.00000 0.00023 0.00023 3.12626 D79 -0.92843 0.00001 0.00000 0.00005 0.00005 -0.92838 D80 1.17944 0.00003 0.00000 -0.00026 -0.00026 1.17918 D81 -0.50069 0.00000 0.00000 0.00104 0.00104 -0.49965 D82 -0.35765 0.00004 0.00000 0.00379 0.00379 -0.35386 D83 0.00224 -0.00010 0.00000 -0.00096 -0.00096 0.00127 D84 1.77354 -0.00004 0.00000 -0.00120 -0.00120 1.77234 D85 -1.86119 -0.00006 0.00000 -0.00081 -0.00081 -1.86200 D86 -1.77162 -0.00005 0.00000 -0.00005 -0.00005 -1.77167 D87 -0.00032 0.00002 0.00000 -0.00029 -0.00029 -0.00061 D88 2.64813 0.00000 0.00000 0.00010 0.00010 2.64824 D89 1.86335 -0.00007 0.00000 0.00080 0.00080 1.86415 D90 -2.64854 0.00000 0.00000 0.00057 0.00057 -2.64797 D91 -0.00009 -0.00002 0.00000 0.00096 0.00096 0.00087 D92 1.95006 0.00004 0.00000 -0.00111 -0.00111 1.94895 D93 -1.20113 0.00005 0.00000 -0.00221 -0.00221 -1.20334 D94 -1.52323 0.00008 0.00000 0.00005 0.00005 -1.52319 D95 -0.00517 0.00003 0.00000 -0.00103 -0.00103 -0.00620 D96 3.12682 0.00004 0.00000 -0.00213 -0.00213 3.12469 D97 2.07844 0.00005 0.00000 0.00069 0.00069 2.07913 D98 -2.68668 0.00000 0.00000 -0.00038 -0.00038 -2.68707 D99 0.44531 0.00001 0.00000 -0.00149 -0.00149 0.44383 D100 -1.25405 0.00000 0.00000 -0.00201 -0.00201 -1.25606 D101 2.44082 0.00000 0.00000 -0.00240 -0.00240 2.43842 D102 -1.94903 0.00004 0.00000 -0.00118 -0.00118 -1.95020 D103 1.20227 0.00003 0.00000 -0.00082 -0.00082 1.20145 D104 0.00532 0.00001 0.00000 -0.00059 -0.00059 0.00473 D105 -3.12657 0.00001 0.00000 -0.00024 -0.00024 -3.12681 D106 2.68722 0.00000 0.00000 -0.00029 -0.00029 2.68692 D107 -0.44468 0.00000 0.00000 0.00006 0.00006 -0.44462 D108 -0.00856 0.00001 0.00000 -0.00005 -0.00006 -0.00862 D109 3.12536 0.00001 0.00000 -0.00034 -0.00034 3.12502 D110 1.19617 -0.00002 0.00000 -0.00098 -0.00098 1.19519 D111 0.00851 -0.00002 0.00000 0.00065 0.00065 0.00916 D112 -3.12549 -0.00003 0.00000 0.00153 0.00153 -3.12396 D113 0.19336 0.00000 0.00000 -0.00052 -0.00052 0.19284 D114 1.52295 0.00005 0.00000 -0.00018 -0.00018 1.52277 D115 -1.62875 0.00006 0.00000 -0.00135 -0.00135 -1.63010 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.011054 0.001800 NO RMS Displacement 0.002224 0.001200 NO Predicted change in Energy=-2.807757D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904581 0.464678 -0.087487 2 6 0 -0.500938 0.368040 -1.421592 3 6 0 0.588461 -0.445936 -1.722712 4 6 0 1.710154 -0.577840 -0.750013 5 6 0 1.270832 -0.470509 0.704229 6 6 0 -0.195205 -0.257847 0.869481 7 1 0 -1.849998 0.964717 0.172376 8 1 0 -1.124804 0.791882 -2.223148 9 1 0 -0.588235 -0.346702 1.895599 10 1 0 0.822854 -0.685905 -2.772770 11 1 0 1.795130 0.403219 1.183646 12 1 0 1.594027 -1.384342 1.270224 13 1 0 2.448987 0.242281 -0.972880 14 1 0 2.251849 -1.546900 -0.915629 15 6 0 -0.746497 -2.224775 0.162705 16 6 0 -0.341366 -2.322640 -1.182770 17 1 0 -0.227591 -2.651568 1.024778 18 1 0 0.548503 -2.838459 -1.552260 19 6 0 -1.574253 -2.250962 -2.014989 20 6 0 -2.230053 -2.093828 0.162209 21 8 0 -2.691623 -2.106215 -1.168923 22 8 0 -3.084290 -1.993165 1.028199 23 8 0 -1.807069 -2.298043 -3.212226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397177 0.000000 3 C 2.394233 1.392847 0.000000 4 C 2.891819 2.496926 1.490549 0.000000 5 C 2.496759 2.891617 2.521166 1.522939 0.000000 6 C 1.393214 2.394624 2.714586 2.521021 1.490569 7 H 1.100628 2.171801 3.395200 3.988103 3.475963 8 H 2.171776 1.100610 2.172075 3.476098 3.987761 9 H 2.165881 3.394441 3.806131 3.512161 2.211520 10 H 3.393909 2.165389 1.102337 2.211453 3.512349 11 H 2.984626 3.472814 3.259453 2.169962 1.126113 12 H 3.391946 3.834788 3.293848 2.178368 1.122451 13 H 3.475601 2.986506 2.120719 1.126119 2.169981 14 H 3.833446 3.391287 2.151827 1.122470 2.178291 15 C 2.705686 3.048440 2.915678 3.095251 2.727694 16 C 3.047293 2.705968 2.162899 2.727698 3.096827 17 H 3.377341 3.895828 3.616553 3.347399 2.665529 18 H 3.894577 3.376395 2.398920 2.665227 3.349730 19 C 3.396826 2.891937 2.832115 3.897028 4.319568 20 C 2.892261 3.399861 3.769946 4.319212 3.896812 21 O 3.312478 3.314345 3.717817 4.678360 4.678171 22 O 3.469420 4.272057 4.842574 5.305833 4.624989 23 O 4.267447 3.467037 3.374539 4.625197 5.305844 6 7 8 9 10 6 C 0.000000 7 H 2.172317 0.000000 8 H 3.395651 2.508847 0.000000 9 H 1.102400 2.506264 4.306780 0.000000 10 H 3.806004 4.306109 2.505855 4.888752 0.000000 11 H 2.120646 3.824253 4.503701 2.598016 4.217196 12 H 2.151961 4.310993 4.932712 2.496010 4.174724 13 H 3.261315 4.507194 3.825861 4.218980 2.597199 14 H 3.291861 4.931239 4.310602 4.172476 2.496459 15 C 2.161541 3.375006 3.864664 2.560298 3.667151 16 C 2.914870 3.862526 3.375857 3.666283 2.561720 17 H 2.398972 4.054172 4.817818 2.490141 4.403253 18 H 3.616282 4.815738 4.053323 4.403268 2.489659 19 C 3.767552 3.898871 3.082895 4.459948 2.961378 20 C 2.830489 3.082084 3.903694 2.958489 4.462801 21 O 3.715328 3.455146 3.459087 4.112350 4.115964 22 O 3.373919 3.317375 4.708220 3.113440 5.605539 23 O 4.839508 4.701380 3.315328 5.602068 3.115864 11 12 13 14 15 11 H 0.000000 12 H 1.800921 0.000000 13 H 2.259212 2.899720 0.000000 14 H 2.901468 2.288473 1.800920 0.000000 15 C 3.795859 2.722312 4.193691 3.257667 0.000000 16 C 4.194622 3.262412 3.795912 2.719907 1.408550 17 H 3.667202 2.232577 4.419171 3.336629 1.092971 18 H 4.421283 3.342753 3.665854 2.230428 2.234892 19 C 5.350579 4.645606 4.846516 4.042691 2.329853 20 C 4.845686 4.044089 5.351565 4.642015 1.489323 21 O 5.653565 4.983708 5.655064 4.981456 2.360255 22 O 5.438342 4.723970 6.294338 5.696665 2.503597 23 O 6.292563 5.700409 5.438928 4.723705 3.538409 16 17 18 19 20 16 C 0.000000 17 H 2.234817 0.000000 18 H 1.092913 2.697847 0.000000 19 C 1.489207 3.348756 2.250636 0.000000 20 C 2.329906 2.250544 3.348769 2.279244 0.000000 21 O 2.360242 3.343828 3.343883 1.409005 1.408940 22 O 3.538442 2.931592 4.535469 3.407002 1.220571 23 O 2.503514 4.535630 2.931938 1.220573 3.406968 21 22 23 21 O 0.000000 22 O 2.234795 0.000000 23 O 2.234798 4.439082 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 -0.844889 0.696594 1.436726 2 6 0 -0.847044 -0.700580 1.435188 3 6 0 -1.305450 -1.357172 0.295550 4 6 0 -2.402307 -0.758972 -0.517345 5 6 0 -2.401494 0.763963 -0.514234 6 6 0 -1.301943 1.357410 0.298540 7 1 0 -0.346195 1.250782 2.246395 8 1 0 -0.350748 -1.258060 2.244045 9 1 0 -1.150965 2.444490 0.194867 10 1 0 -1.156850 -2.444255 0.189184 11 1 0 -3.375402 1.131731 -0.084838 12 1 0 -2.353291 1.148917 -1.567508 13 1 0 -3.377753 -1.127467 -0.092065 14 1 0 -2.351786 -1.139551 -1.572118 15 6 0 0.277245 0.704783 -1.025283 16 6 0 0.276917 -0.703767 -1.026308 17 1 0 -0.142128 1.350012 -1.801422 18 1 0 -0.143135 -1.347834 -1.802962 19 6 0 1.466378 -1.139977 -0.243594 20 6 0 1.467700 1.139267 -0.242900 21 8 0 2.155267 -0.000855 0.218064 22 8 0 1.951266 2.218839 0.057899 23 8 0 1.948164 -2.220242 0.057585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579116 0.8580166 0.6508796 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 468.6192527171 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000435 0.000244 0.000596 Ang= -0.09 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) = -0.515044671143E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-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 0.000014980 -0.000032128 0.000176589 2 6 -0.000119912 0.000100410 0.000044992 3 6 0.000152858 -0.000138153 -0.000012024 4 6 0.000020600 -0.000006150 -0.000021880 5 6 -0.000021780 0.000003175 0.000009098 6 6 -0.000039204 0.000057593 -0.000089945 7 1 0.000008941 0.000027882 -0.000003961 8 1 -0.000022038 0.000013846 -0.000009903 9 1 -0.000003403 -0.000000837 -0.000029487 10 1 0.000015789 -0.000023142 -0.000019491 11 1 -0.000005867 0.000004334 0.000000393 12 1 -0.000015351 0.000009544 -0.000006223 13 1 -0.000015360 0.000002808 -0.000000292 14 1 0.000002533 0.000017171 -0.000011531 15 6 -0.000034112 -0.000033626 -0.000014487 16 6 -0.000003051 0.000043671 0.000019890 17 1 -0.000005469 0.000003727 -0.000013606 18 1 -0.000019696 -0.000028661 -0.000008067 19 6 -0.000004806 -0.000014827 -0.000002354 20 6 0.000023638 -0.000037045 -0.000016607 21 8 0.000043410 0.000018603 -0.000000510 22 8 0.000020123 0.000022055 0.000002487 23 8 0.000007177 -0.000010250 0.000006918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176589 RMS 0.000043883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177134 RMS 0.000019197 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 14 15 16 17 19 20 22 24 25 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04941 0.00039 0.00199 0.00671 0.00813 Eigenvalues --- 0.01305 0.01654 0.02254 0.02681 0.02885 Eigenvalues --- 0.03000 0.03054 0.03197 0.03502 0.03710 Eigenvalues --- 0.03883 0.04279 0.04516 0.04962 0.05278 Eigenvalues --- 0.05500 0.05873 0.06144 0.06551 0.07032 Eigenvalues --- 0.07203 0.07368 0.08248 0.08675 0.08842 Eigenvalues --- 0.10092 0.10212 0.10649 0.10917 0.12575 Eigenvalues --- 0.13094 0.14690 0.15676 0.18424 0.22602 Eigenvalues --- 0.24077 0.25028 0.27140 0.30236 0.31012 Eigenvalues --- 0.31312 0.31444 0.31473 0.32178 0.32204 Eigenvalues --- 0.32694 0.32706 0.33290 0.33572 0.34027 Eigenvalues --- 0.34265 0.35907 0.41230 0.41798 0.48368 Eigenvalues --- 0.61295 0.87811 1.001561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R9 R4 D107 D88 1 0.48056 0.45444 0.21112 0.18222 0.16295 D90 D97 D98 D106 D99 1 -0.15869 -0.14889 -0.13005 0.12914 -0.11791 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02876 0.06391 -0.00001 -0.04941 2 R2 0.04860 -0.10464 0.00002 0.00039 3 R3 -0.00499 -0.00255 0.00000 0.00199 4 R4 0.19924 0.21112 0.00000 0.00671 5 R5 0.04540 -0.10051 0.00000 0.00813 6 R6 -0.00233 -0.00141 0.00000 0.01305 7 R7 0.01695 -0.03126 0.00001 0.01654 8 R8 0.00593 -0.00442 0.00001 0.02254 9 R9 -0.21845 0.45444 0.00000 0.02681 10 R10 0.00319 -0.00918 0.00001 0.02885 11 R11 -0.00202 -0.00425 0.00001 0.03000 12 R12 -0.00202 0.00270 0.00000 0.03054 13 R13 0.01889 -0.02791 0.00001 0.03197 14 R14 -0.00242 -0.00181 -0.00002 0.03502 15 R15 -0.00129 -0.00205 0.00001 0.03710 16 R16 0.00592 -0.00783 0.00000 0.03883 17 R17 -0.24434 0.48056 0.00000 0.04279 18 R18 0.44653 0.02227 0.00000 0.04516 19 R19 0.16462 0.03343 -0.00001 0.04962 20 R20 0.06025 -0.07841 0.00000 0.05278 21 R21 0.01194 -0.00411 0.00000 0.05500 22 R22 0.00321 -0.00063 0.00000 0.05873 23 R23 0.00804 -0.00841 0.00000 0.06144 24 R24 0.00257 0.01384 0.00002 0.06551 25 R25 0.00034 0.02008 -0.00002 0.07032 26 R26 0.00108 0.00954 -0.00001 0.07203 27 R27 -0.00074 0.02186 0.00000 0.07368 28 R28 -0.00021 0.00991 -0.00001 0.08248 29 A1 -0.01406 0.02189 0.00000 0.08675 30 A2 0.02893 -0.01554 0.00002 0.08842 31 A3 0.00444 -0.01476 0.00000 0.10092 32 A4 -0.01232 -0.00867 0.00001 0.10212 33 A5 -0.08269 0.06100 0.00000 0.10649 34 A6 0.08426 -0.05642 -0.00001 0.10917 35 A7 -0.01612 0.01814 0.00002 0.12575 36 A8 0.02324 -0.02251 0.00007 0.13094 37 A9 -0.00425 0.00383 -0.00001 0.14690 38 A10 -0.03917 0.01882 -0.00001 0.15676 39 A11 -0.01386 0.01928 -0.00004 0.18424 40 A12 0.05406 -0.03854 -0.00002 0.22602 41 A13 -0.00140 0.01555 0.00002 0.24077 42 A14 0.05396 -0.04055 0.00001 0.25028 43 A15 0.03210 -0.05975 -0.00003 0.27140 44 A16 -0.01746 0.01517 -0.00001 0.30236 45 A17 0.00613 -0.00661 -0.00013 0.31012 46 A18 -0.00105 0.01352 -0.00002 0.31312 47 A19 0.00243 -0.00615 0.00002 0.31444 48 A20 0.01059 -0.01804 -0.00004 0.31473 49 A21 0.00035 0.00137 -0.00003 0.32178 50 A22 -0.01032 0.02068 0.00002 0.32204 51 A23 0.00099 0.00072 0.00001 0.32694 52 A24 0.00423 -0.00253 -0.00003 0.32706 53 A25 0.00438 -0.00722 0.00005 0.33290 54 A26 -0.00238 0.00783 -0.00014 0.33572 55 A27 0.00406 -0.02252 0.00000 0.34027 56 A28 -0.03808 0.01043 -0.00008 0.34265 57 A29 -0.01382 0.03117 -0.00008 0.35907 58 A30 0.07256 -0.03715 -0.00005 0.41230 59 A31 0.00008 0.01494 0.00001 0.41798 60 A32 0.04847 -0.03429 -0.00006 0.48368 61 A33 0.01115 -0.07472 0.00001 0.61295 62 A34 -0.07449 0.05999 0.00000 0.87811 63 A35 -0.06321 0.05242 -0.00001 1.00156 64 A36 -0.01492 -0.02956 0.000001000.00000 65 A37 0.08053 -0.07231 0.000001000.00000 66 A38 0.08461 -0.04169 0.000001000.00000 67 A39 -0.04151 0.02946 0.000001000.00000 68 A40 -0.00691 0.02739 0.000001000.00000 69 A41 -0.02712 0.01571 0.000001000.00000 70 A42 0.02138 -0.00746 0.000001000.00000 71 A43 0.05971 -0.08774 0.000001000.00000 72 A44 0.06961 -0.05880 0.000001000.00000 73 A45 -0.04445 0.04333 0.000001000.00000 74 A46 -0.01140 0.00759 0.000001000.00000 75 A47 -0.01896 0.02759 0.000001000.00000 76 A48 -0.02874 0.05419 0.000001000.00000 77 A49 0.00642 -0.00955 0.000001000.00000 78 A50 0.00232 0.01338 0.000001000.00000 79 A51 -0.00879 -0.00422 0.000001000.00000 80 A52 -0.07210 0.03236 0.000001000.00000 81 A53 0.02889 0.00014 0.000001000.00000 82 A54 0.04719 -0.03573 0.000001000.00000 83 A55 0.00365 -0.01586 0.000001000.00000 84 A56 0.00515 0.03026 0.000001000.00000 85 A57 -0.00882 -0.01430 0.000001000.00000 86 A58 0.00829 -0.00915 0.000001000.00000 87 A59 -0.02879 0.02840 0.000001000.00000 88 D1 -0.01180 -0.01078 0.000001000.00000 89 D2 0.00674 -0.01392 0.000001000.00000 90 D3 -0.02741 0.00532 0.000001000.00000 91 D4 -0.00887 0.00218 0.000001000.00000 92 D5 0.08014 -0.07299 0.000001000.00000 93 D6 0.09868 -0.07613 0.000001000.00000 94 D7 0.12666 -0.09433 0.000001000.00000 95 D8 -0.02043 0.06948 0.000001000.00000 96 D9 0.03424 -0.03393 0.000001000.00000 97 D10 0.14649 -0.11117 0.000001000.00000 98 D11 -0.00060 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0.000001000.00000 122 D35 0.15081 -0.10750 0.000001000.00000 123 D36 -0.00179 0.04632 0.000001000.00000 124 D37 0.00182 0.04915 0.000001000.00000 125 D38 -0.00144 0.04412 0.000001000.00000 126 D39 0.06231 -0.03943 0.000001000.00000 127 D40 0.06591 -0.03660 0.000001000.00000 128 D41 0.06265 -0.04164 0.000001000.00000 129 D42 0.01404 0.00556 0.000001000.00000 130 D43 0.03433 -0.00583 0.000001000.00000 131 D44 0.03687 -0.01262 0.000001000.00000 132 D45 -0.00671 0.01066 0.000001000.00000 133 D46 0.01358 -0.00072 0.000001000.00000 134 D47 0.01612 -0.00751 0.000001000.00000 135 D48 0.00822 0.00829 0.000001000.00000 136 D49 0.02851 -0.00310 0.000001000.00000 137 D50 0.03106 -0.00989 0.000001000.00000 138 D51 -0.03626 0.00629 0.000001000.00000 139 D52 -0.03581 0.00154 0.000001000.00000 140 D53 -0.04366 0.02969 0.000001000.00000 141 D54 -0.03810 0.00344 0.000001000.00000 142 D55 -0.03765 -0.00131 0.000001000.00000 143 D56 -0.04550 0.02684 0.000001000.00000 144 D57 -0.03029 -0.00865 0.000001000.00000 145 D58 -0.02984 -0.01340 0.000001000.00000 146 D59 -0.03769 0.01475 0.000001000.00000 147 D60 -0.02206 -0.01546 0.000001000.00000 148 D61 -0.03761 0.00073 0.000001000.00000 149 D62 -0.02894 -0.01529 0.000001000.00000 150 D63 -0.09569 0.09233 0.000001000.00000 151 D64 0.04878 -0.06926 0.000001000.00000 152 D65 0.01093 0.03028 0.000001000.00000 153 D66 -0.09786 0.10115 0.000001000.00000 154 D67 0.04661 -0.06044 0.000001000.00000 155 D68 0.00876 0.03910 0.000001000.00000 156 D69 -0.09187 0.07451 0.000001000.00000 157 D70 0.05261 -0.08707 0.000001000.00000 158 D71 0.01476 0.01246 0.000001000.00000 159 D72 -0.01190 0.00817 0.000001000.00000 160 D73 -0.02877 0.00572 0.000001000.00000 161 D74 -0.03438 0.00462 0.000001000.00000 162 D75 0.00550 0.01032 0.000001000.00000 163 D76 -0.01137 0.00786 0.000001000.00000 164 D77 -0.01698 0.00676 0.000001000.00000 165 D78 -0.00633 0.01464 0.000001000.00000 166 D79 -0.02320 0.01219 0.000001000.00000 167 D80 -0.02881 0.01109 0.000001000.00000 168 D81 0.06378 -0.02214 0.000001000.00000 169 D82 0.10985 -0.09123 0.000001000.00000 170 D83 -0.00190 -0.00912 0.000001000.00000 171 D84 0.07358 -0.11100 0.000001000.00000 172 D85 -0.08446 0.05708 0.000001000.00000 173 D86 -0.07691 0.09675 0.000001000.00000 174 D87 -0.00143 -0.00514 0.000001000.00000 175 D88 -0.15946 0.16295 0.000001000.00000 176 D89 0.08443 -0.05681 0.000001000.00000 177 D90 0.15991 -0.15869 0.000001000.00000 178 D91 0.00187 0.00939 0.000001000.00000 179 D92 0.01775 -0.02291 0.000001000.00000 180 D93 0.01592 -0.01077 0.000001000.00000 181 D94 -0.00266 -0.00136 0.000001000.00000 182 D95 0.00227 0.01748 0.000001000.00000 183 D96 0.00044 0.02963 0.000001000.00000 184 D97 0.15307 -0.14889 0.000001000.00000 185 D98 0.15801 -0.13005 0.000001000.00000 186 D99 0.15617 -0.11791 0.000001000.00000 187 D100 -0.10775 0.07019 0.000001000.00000 188 D101 0.06913 -0.11438 0.000001000.00000 189 D102 -0.05314 -0.00398 0.000001000.00000 190 D103 -0.04722 0.04909 0.000001000.00000 191 D104 -0.00544 -0.03334 0.000001000.00000 192 D105 0.00048 0.01974 0.000001000.00000 193 D106 -0.16158 0.12914 0.000001000.00000 194 D107 -0.15566 0.18222 0.000001000.00000 195 D108 0.00678 0.04434 0.000001000.00000 196 D109 0.00215 0.00246 0.000001000.00000 197 D110 -0.07234 -0.00330 0.000001000.00000 198 D111 -0.00561 -0.03853 0.000001000.00000 199 D112 -0.00424 -0.04845 0.000001000.00000 200 D113 -0.02777 -0.00184 0.000001000.00000 201 D114 -0.08463 0.01295 0.000001000.00000 202 D115 -0.08650 0.02577 0.000001000.00000 RFO step: Lambda0=2.559088129D-09 Lambda=-1.22606090D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00333763 RMS(Int)= 0.00000851 Iteration 2 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64028 0.00002 0.00000 0.00016 0.00017 2.64045 R2 2.63279 -0.00010 0.00000 -0.00115 -0.00115 2.63164 R3 2.07989 0.00000 0.00000 -0.00007 -0.00007 2.07982 R4 5.46558 0.00000 0.00000 0.00786 0.00786 5.47344 R5 2.63210 0.00018 0.00000 0.00134 0.00134 2.63344 R6 2.07985 0.00003 0.00000 0.00015 0.00015 2.08000 R7 2.81673 -0.00004 0.00000 -0.00035 -0.00035 2.81638 R8 2.08311 0.00003 0.00000 0.00018 0.00018 2.08329 R9 4.08729 -0.00001 0.00000 0.00069 0.00069 4.08797 R10 2.87794 0.00002 0.00000 0.00004 0.00004 2.87798 R11 2.12806 -0.00001 0.00000 -0.00007 -0.00007 2.12799 R12 2.12116 -0.00001 0.00000 -0.00015 -0.00015 2.12101 R13 2.81677 -0.00001 0.00000 -0.00008 -0.00008 2.81669 R14 2.12805 0.00000 0.00000 -0.00011 -0.00011 2.12794 R15 2.12113 -0.00002 0.00000 -0.00007 -0.00007 2.12105 R16 2.08323 -0.00003 0.00000 -0.00020 -0.00020 2.08303 R17 4.08472 0.00003 0.00000 0.00113 0.00113 4.08585 R18 6.26893 -0.00001 0.00000 0.01349 0.01350 6.28243 R19 4.21490 0.00001 0.00000 0.00343 0.00343 4.21833 R20 2.66177 -0.00001 0.00000 -0.00037 -0.00037 2.66140 R21 2.06542 -0.00001 0.00000 -0.00004 -0.00004 2.06537 R22 2.81441 -0.00005 0.00000 -0.00006 -0.00006 2.81435 R23 2.06531 0.00000 0.00000 -0.00003 -0.00003 2.06527 R24 2.81419 -0.00002 0.00000 -0.00017 -0.00017 2.81402 R25 2.66263 -0.00001 0.00000 -0.00006 -0.00006 2.66258 R26 2.30655 -0.00001 0.00000 -0.00003 -0.00003 2.30652 R27 2.66251 -0.00001 0.00000 -0.00005 -0.00005 2.66247 R28 2.30654 0.00000 0.00000 -0.00004 -0.00004 2.30650 A1 2.06338 0.00000 0.00000 -0.00008 -0.00008 2.06330 A2 2.10021 -0.00001 0.00000 -0.00021 -0.00020 2.10001 A3 1.72506 -0.00002 0.00000 -0.00248 -0.00248 1.72257 A4 2.10691 0.00001 0.00000 0.00035 0.00035 2.10726 A5 1.28209 -0.00001 0.00000 0.00044 0.00043 1.28252 A6 1.55865 0.00002 0.00000 0.00236 0.00236 1.56101 A7 2.06327 -0.00002 0.00000 -0.00012 -0.00013 2.06315 A8 2.10019 -0.00001 0.00000 -0.00021 -0.00021 2.09998 A9 2.10708 0.00002 0.00000 0.00045 0.00046 2.10754 A10 2.09350 -0.00002 0.00000 -0.00122 -0.00122 2.09228 A11 2.09378 0.00002 0.00000 0.00079 0.00079 2.09457 A12 1.68792 -0.00001 0.00000 0.00105 0.00105 1.68897 A13 2.02901 0.00000 0.00000 0.00019 0.00019 2.02921 A14 1.65472 0.00001 0.00000 0.00040 0.00040 1.65512 A15 1.71158 0.00000 0.00000 -0.00090 -0.00090 1.71068 A16 1.98212 -0.00002 0.00000 -0.00036 -0.00036 1.98175 A17 1.87563 0.00001 0.00000 -0.00065 -0.00065 1.87498 A18 1.92120 0.00000 0.00000 0.00019 0.00019 1.92139 A19 1.90383 0.00001 0.00000 -0.00003 -0.00003 1.90380 A20 1.91872 0.00001 0.00000 0.00044 0.00045 1.91917 A21 1.85763 0.00000 0.00000 0.00043 0.00043 1.85806 A22 1.98192 0.00003 0.00000 0.00033 0.00032 1.98224 A23 1.90382 0.00001 0.00000 0.00017 0.00017 1.90399 A24 1.91884 -0.00002 0.00000 -0.00025 -0.00025 1.91860 A25 1.87552 -0.00002 0.00000 0.00031 0.00032 1.87583 A26 1.92138 -0.00001 0.00000 -0.00058 -0.00058 1.92080 A27 1.85766 0.00001 0.00000 0.00003 0.00003 1.85769 A28 2.09281 0.00002 0.00000 0.00080 0.00080 2.09360 A29 2.09396 -0.00002 0.00000 -0.00057 -0.00057 2.09338 A30 1.68852 0.00003 0.00000 0.00102 0.00102 1.68955 A31 2.02901 0.00000 0.00000 -0.00013 -0.00013 2.02888 A32 1.65567 -0.00002 0.00000 -0.00130 -0.00131 1.65436 A33 1.71134 0.00000 0.00000 0.00001 0.00001 1.71135 A34 1.54622 -0.00002 0.00000 -0.00178 -0.00178 1.54443 A35 1.74517 0.00000 0.00000 -0.00324 -0.00325 1.74191 A36 1.87780 0.00000 0.00000 -0.00125 -0.00126 1.87654 A37 1.54714 0.00002 0.00000 -0.00037 -0.00037 1.54677 A38 1.74585 -0.00002 0.00000 0.00326 0.00326 1.74911 A39 2.20153 -0.00001 0.00000 -0.00017 -0.00017 2.20136 A40 1.86743 0.00001 0.00000 -0.00001 0.00000 1.86742 A41 2.10310 0.00000 0.00000 -0.00052 -0.00051 2.10259 A42 1.87740 0.00000 0.00000 0.00115 0.00115 1.87855 A43 1.54588 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0.00226 1.12313 D77 -3.05476 -0.00001 0.00000 0.00192 0.00192 -3.05284 D78 3.12626 0.00000 0.00000 0.00325 0.00325 3.12951 D79 -0.92838 0.00000 0.00000 0.00266 0.00266 -0.92572 D80 1.17918 -0.00001 0.00000 0.00231 0.00232 1.18150 D81 -0.49965 0.00000 0.00000 0.00301 0.00301 -0.49664 D82 -0.35386 0.00000 0.00000 0.00812 0.00812 -0.34574 D83 0.00127 0.00002 0.00000 -0.00412 -0.00412 -0.00285 D84 1.77234 0.00002 0.00000 -0.00369 -0.00369 1.76864 D85 -1.86200 0.00001 0.00000 -0.00287 -0.00287 -1.86488 D86 -1.77167 0.00001 0.00000 -0.00253 -0.00253 -1.77420 D87 -0.00061 0.00000 0.00000 -0.00210 -0.00211 -0.00271 D88 2.64824 -0.00001 0.00000 -0.00129 -0.00128 2.64695 D89 1.86415 0.00001 0.00000 -0.00096 -0.00096 1.86318 D90 -2.64797 0.00001 0.00000 -0.00053 -0.00054 -2.64851 D91 0.00087 0.00000 0.00000 0.00028 0.00028 0.00115 D92 1.94895 -0.00001 0.00000 -0.00073 -0.00073 1.94822 D93 -1.20334 0.00000 0.00000 -0.00153 -0.00153 -1.20486 D94 -1.52319 -0.00003 0.00000 -0.00145 -0.00145 -1.52464 D95 -0.00620 -0.00001 0.00000 -0.00067 -0.00067 -0.00687 D96 3.12469 0.00000 0.00000 -0.00147 -0.00146 3.12323 D97 2.07913 -0.00002 0.00000 -0.00009 -0.00009 2.07904 D98 -2.68707 0.00000 0.00000 0.00069 0.00069 -2.68638 D99 0.44383 0.00000 0.00000 -0.00011 -0.00011 0.44372 D100 -1.25606 -0.00001 0.00000 -0.00514 -0.00515 -1.26121 D101 2.43842 0.00000 0.00000 -0.00602 -0.00603 2.43239 D102 -1.95020 0.00000 0.00000 -0.00048 -0.00048 -1.95068 D103 1.20145 0.00000 0.00000 -0.00043 -0.00043 1.20101 D104 0.00473 0.00001 0.00000 0.00019 0.00019 0.00492 D105 -3.12681 0.00001 0.00000 0.00024 0.00024 -3.12657 D106 2.68692 0.00000 0.00000 0.00085 0.00085 2.68778 D107 -0.44462 0.00000 0.00000 0.00090 0.00090 -0.44371 D108 -0.00862 -0.00001 0.00000 -0.00061 -0.00061 -0.00923 D109 3.12502 -0.00001 0.00000 -0.00065 -0.00065 3.12437 D110 1.19519 0.00003 0.00000 -0.00046 -0.00047 1.19472 D111 0.00916 0.00001 0.00000 0.00079 0.00079 0.00995 D112 -3.12396 0.00001 0.00000 0.00142 0.00142 -3.12255 D113 0.19284 0.00000 0.00000 -0.00131 -0.00131 0.19154 D114 1.52277 -0.00001 0.00000 -0.00257 -0.00257 1.52020 D115 -1.63010 -0.00001 0.00000 -0.00341 -0.00341 -1.63351 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.013860 0.001800 NO RMS Displacement 0.003338 0.001200 NO Predicted change in Energy=-6.071079D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902946 0.467131 -0.086120 2 6 0 -0.501742 0.369071 -1.420950 3 6 0 0.587181 -0.446299 -1.723300 4 6 0 1.710205 -0.575578 -0.752069 5 6 0 1.271268 -0.473343 0.702679 6 6 0 -0.193947 -0.256494 0.869410 7 1 0 -1.846520 0.969929 0.174962 8 1 0 -1.126603 0.793387 -2.221587 9 1 0 -0.585969 -0.343923 1.895920 10 1 0 0.819978 -0.688403 -2.773323 11 1 0 1.798983 0.395885 1.186376 12 1 0 1.590837 -1.391219 1.264096 13 1 0 2.444484 0.248876 -0.973814 14 1 0 2.256284 -1.541592 -0.920530 15 6 0 -0.748886 -2.223781 0.164665 16 6 0 -0.340865 -2.323222 -1.179615 17 1 0 -0.232027 -2.650061 1.028192 18 1 0 0.550513 -2.838360 -1.546354 19 6 0 -1.571811 -2.253528 -2.014711 20 6 0 -2.232524 -2.094213 0.160822 21 8 0 -2.691070 -2.108097 -1.171314 22 8 0 -3.088663 -1.994349 1.024996 23 8 0 -1.801863 -2.302635 -3.212387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397265 0.000000 3 C 2.394826 1.393556 0.000000 4 C 2.891243 2.496492 1.490363 0.000000 5 C 2.496777 2.891889 2.520730 1.522961 0.000000 6 C 1.392605 2.394122 2.714468 2.521270 1.490529 7 H 1.100592 2.171725 3.395880 3.987263 3.475934 8 H 2.171793 1.100688 2.173055 3.475777 3.988197 9 H 2.164894 3.393682 3.805984 3.512538 2.211312 10 H 3.394817 2.166589 1.102432 2.211492 3.511766 11 H 2.987430 3.477384 3.262507 2.170067 1.126056 12 H 3.390502 3.832360 3.290096 2.178174 1.122413 13 H 3.470003 2.982386 2.120040 1.126081 2.169945 14 H 3.835614 3.392309 2.151745 1.122392 2.178582 15 C 2.706960 3.049285 2.917007 3.099049 2.726631 16 C 3.049218 2.707871 2.163262 2.728359 3.092581 17 H 3.377677 3.896947 3.619167 3.353367 2.665324 18 H 3.895008 3.377955 2.398876 2.663824 3.342296 19 C 3.401298 2.894067 2.830591 3.896333 4.316985 20 C 2.896419 3.400791 3.770448 4.322585 3.898383 21 O 3.317654 3.315394 3.716610 4.679273 4.678075 22 O 3.474308 4.273238 4.843699 5.310368 4.628860 23 O 4.272377 3.469522 3.372077 4.622826 5.302659 6 7 8 9 10 6 C 0.000000 7 H 2.171951 0.000000 8 H 3.395050 2.508564 0.000000 9 H 1.102292 2.505373 4.305766 0.000000 10 H 3.805797 4.307280 2.507846 4.888475 0.000000 11 H 2.120810 3.826510 4.509021 2.595913 4.220586 12 H 2.151472 4.310065 4.930210 2.496901 4.170003 13 H 3.257943 4.500257 3.821791 4.215498 2.599181 14 H 3.295299 4.933643 4.311472 4.176746 2.494743 15 C 2.162138 3.377083 3.865252 2.560792 3.667491 16 C 2.914010 3.866098 3.378807 3.665599 2.561268 17 H 2.399130 4.054493 4.818574 2.489277 4.405261 18 H 3.613332 4.817858 4.056876 4.400347 2.490056 19 C 3.768927 3.906508 3.086211 4.462232 2.957324 20 C 2.834626 3.088392 3.903482 2.963988 4.461309 21 O 3.718684 3.464096 3.459659 4.117243 4.112107 22 O 3.379900 3.324518 4.707595 3.121842 5.604480 23 O 4.840781 4.710181 3.320093 5.604441 3.110077 11 12 13 14 15 11 H 0.000000 12 H 1.800863 0.000000 13 H 2.259359 2.902906 0.000000 14 H 2.898619 2.288673 1.801119 0.000000 15 C 3.794493 2.715919 4.196162 3.267121 0.000000 16 C 4.191707 3.251435 3.796868 2.724565 1.408353 17 H 3.664397 2.227816 4.424428 3.349315 1.092948 18 H 4.414389 3.327930 3.666872 2.232245 2.234665 19 C 5.350570 4.636432 4.845216 4.044551 2.329758 20 C 4.848237 4.040979 5.352744 4.650173 1.489290 21 O 5.655900 4.977938 5.654046 4.985993 2.360148 22 O 5.443192 4.724263 6.296269 5.706007 2.503470 23 O 6.292633 5.690343 5.436257 4.722325 3.538285 16 17 18 19 20 16 C 0.000000 17 H 2.234520 0.000000 18 H 1.092895 2.697426 0.000000 19 C 1.489117 3.348360 2.250699 0.000000 20 C 2.329719 2.250175 3.348656 2.279225 0.000000 21 O 2.360044 3.343418 3.343919 1.408974 1.408916 22 O 3.538200 2.930928 4.535173 3.407027 1.220550 23 O 2.503418 4.535152 2.931952 1.220559 3.406971 21 22 23 21 O 0.000000 22 O 2.234904 0.000000 23 O 2.234841 4.439179 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 -0.848783 0.700880 1.436390 2 6 0 -0.849159 -0.696385 1.437010 3 6 0 -1.305695 -1.355498 0.297210 4 6 0 -2.403401 -0.759263 -0.515642 5 6 0 -2.399301 0.763687 -0.519587 6 6 0 -1.303078 1.358968 0.296265 7 1 0 -0.353557 1.256741 2.246990 8 1 0 -0.353655 -1.251823 2.247861 9 1 0 -1.152755 2.445950 0.191763 10 1 0 -1.155497 -2.442524 0.191511 11 1 0 -3.374929 1.135697 -0.097970 12 1 0 -2.343776 1.143360 -1.574375 13 1 0 -3.378047 -1.123623 -0.085100 14 1 0 -2.356786 -1.145269 -1.568539 15 6 0 0.279615 0.705980 -1.024164 16 6 0 0.276210 -0.702367 -1.025930 17 1 0 -0.137353 1.352365 -1.800605 18 1 0 -0.145855 -1.345047 -1.802617 19 6 0 1.464546 -1.141782 -0.243471 20 6 0 1.471172 1.137433 -0.241844 21 8 0 2.155779 -0.004468 0.219047 22 8 0 1.957730 2.215829 0.058264 23 8 0 1.943924 -2.223328 0.056896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576623 0.8574157 0.6506042 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 468.5702907364 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000432 0.000315 0.000606 Ang= 0.09 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) = -0.515027608649E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-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 -0.000167553 0.000145555 -0.000373380 2 6 0.000428863 -0.000312392 -0.000242678 3 6 -0.000572639 0.000346421 0.000062286 4 6 -0.000029805 0.000019979 0.000045043 5 6 0.000059926 -0.000066670 0.000026652 6 6 0.000177561 -0.000126335 0.000347335 7 1 -0.000040405 0.000012174 -0.000000603 8 1 0.000053492 -0.000070446 0.000016261 9 1 0.000002954 -0.000054527 0.000085902 10 1 -0.000065557 0.000064516 0.000059255 11 1 -0.000000890 0.000028067 -0.000016141 12 1 0.000052306 -0.000009850 0.000045406 13 1 0.000061757 0.000001703 0.000006737 14 1 0.000016654 -0.000002176 0.000027614 15 6 0.000000436 -0.000119147 0.000039626 16 6 0.000063856 0.000060448 -0.000109116 17 1 0.000012252 0.000030811 0.000037500 18 1 -0.000006359 -0.000033021 -0.000017777 19 6 -0.000009369 -0.000000831 -0.000008365 20 6 0.000026866 0.000029392 0.000012360 21 8 -0.000052846 0.000008312 -0.000003679 22 8 -0.000002316 0.000052442 -0.000017272 23 8 -0.000009183 -0.000004425 -0.000022964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572639 RMS 0.000134700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552183 RMS 0.000059093 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 14 15 16 17 19 20 22 24 25 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04946 0.00064 0.00199 0.00432 0.00832 Eigenvalues --- 0.01265 0.01639 0.02222 0.02683 0.02868 Eigenvalues --- 0.02960 0.03055 0.03194 0.03498 0.03709 Eigenvalues --- 0.03873 0.04275 0.04500 0.04944 0.05272 Eigenvalues --- 0.05484 0.05875 0.06123 0.06540 0.07010 Eigenvalues --- 0.07197 0.07376 0.08221 0.08668 0.08846 Eigenvalues --- 0.10093 0.10208 0.10638 0.10913 0.12584 Eigenvalues --- 0.13069 0.14692 0.15684 0.18535 0.22607 Eigenvalues --- 0.24076 0.25039 0.27146 0.30246 0.31102 Eigenvalues --- 0.31313 0.31446 0.31482 0.32191 0.32213 Eigenvalues --- 0.32694 0.32712 0.33311 0.33716 0.34027 Eigenvalues --- 0.34329 0.36103 0.41396 0.41813 0.48530 Eigenvalues --- 0.61557 0.87871 1.002411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R9 R4 D107 D88 1 0.48975 0.45005 0.22002 0.17611 0.16109 D90 D97 D106 D98 D10 1 -0.15706 -0.14695 0.12528 -0.12459 -0.11345 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02881 0.06492 0.00003 -0.04946 2 R2 0.04899 -0.10235 -0.00003 0.00064 3 R3 -0.00499 -0.00180 -0.00001 0.00199 4 R4 0.19719 0.22002 -0.00003 0.00432 5 R5 0.04553 -0.10283 -0.00001 0.00832 6 R6 -0.00237 -0.00174 -0.00004 0.01265 7 R7 0.01700 -0.02928 -0.00002 0.01639 8 R8 0.00595 -0.00466 0.00002 0.02222 9 R9 -0.22022 0.45005 0.00003 0.02683 10 R10 0.00318 -0.01010 0.00003 0.02868 11 R11 -0.00204 -0.00427 0.00002 0.02960 12 R12 -0.00192 0.00243 0.00001 0.03055 13 R13 0.01911 -0.02648 -0.00003 0.03194 14 R14 -0.00243 -0.00198 0.00003 0.03498 15 R15 -0.00129 -0.00174 -0.00003 0.03709 16 R16 0.00598 -0.00728 0.00002 0.03873 17 R17 -0.24597 0.48975 0.00000 0.04275 18 R18 0.44466 0.02693 0.00002 0.04500 19 R19 0.16411 0.05641 0.00002 0.04944 20 R20 0.06053 -0.07993 0.00000 0.05272 21 R21 0.01201 -0.00425 0.00004 0.05484 22 R22 0.00340 -0.00135 0.00002 0.05875 23 R23 0.00805 -0.00787 0.00005 0.06123 24 R24 0.00264 0.01462 -0.00002 0.06540 25 R25 0.00029 0.01969 0.00003 0.07010 26 R26 0.00107 0.00917 0.00000 0.07197 27 R27 -0.00073 0.02167 0.00004 0.07376 28 R28 -0.00025 0.00955 -0.00006 0.08221 29 A1 -0.01414 0.02222 -0.00004 0.08668 30 A2 0.02923 -0.01765 -0.00001 0.08846 31 A3 0.00476 -0.01485 0.00005 0.10093 32 A4 -0.01249 -0.00680 -0.00001 0.10208 33 A5 -0.08289 0.05772 0.00000 0.10638 34 A6 0.08437 -0.05216 -0.00001 0.10913 35 A7 -0.01619 0.01824 0.00000 0.12584 36 A8 0.02340 -0.02199 -0.00008 0.13069 37 A9 -0.00431 0.00405 0.00001 0.14692 38 A10 -0.03927 0.01796 0.00006 0.15684 39 A11 -0.01404 0.01902 0.00009 0.18535 40 A12 0.05411 -0.03880 0.00005 0.22607 41 A13 -0.00143 0.01497 -0.00009 0.24076 42 A14 0.05402 -0.03634 -0.00001 0.25039 43 A15 0.03258 -0.05902 0.00001 0.27146 44 A16 -0.01764 0.01666 0.00005 0.30246 45 A17 0.00635 -0.00830 0.00033 0.31102 46 A18 -0.00116 0.01388 0.00007 0.31313 47 A19 0.00244 -0.00564 -0.00004 0.31446 48 A20 0.01070 -0.01991 0.00014 0.31482 49 A21 0.00029 0.00261 0.00010 0.32191 50 A22 -0.01039 0.01981 -0.00006 0.32213 51 A23 0.00097 0.00189 -0.00002 0.32694 52 A24 0.00426 -0.00307 0.00009 0.32712 53 A25 0.00437 -0.00595 -0.00011 0.33311 54 A26 -0.00236 0.00719 0.00042 0.33716 55 A27 0.00410 -0.02281 -0.00001 0.34027 56 A28 -0.03822 0.01144 0.00029 0.34329 57 A29 -0.01389 0.03096 0.00033 0.36103 58 A30 0.07244 -0.03724 0.00030 0.41396 59 A31 0.00008 0.01438 -0.00004 0.41813 60 A32 0.04873 -0.04078 0.00011 0.48530 61 A33 0.01163 -0.06894 0.00003 0.61557 62 A34 -0.07472 0.05498 -0.00001 0.87871 63 A35 -0.06289 0.04694 0.00004 1.00241 64 A36 -0.01457 -0.02819 0.000001000.00000 65 A37 0.08080 -0.07101 0.000001000.00000 66 A38 0.08443 -0.04543 0.000001000.00000 67 A39 -0.04168 0.02916 0.000001000.00000 68 A40 -0.00707 0.02763 0.000001000.00000 69 A41 -0.02726 0.01634 0.000001000.00000 70 A42 0.02118 -0.00826 0.000001000.00000 71 A43 0.06026 -0.09074 0.000001000.00000 72 A44 0.06987 -0.05110 0.000001000.00000 73 A45 -0.04476 0.04491 0.000001000.00000 74 A46 -0.01136 0.00725 0.000001000.00000 75 A47 -0.01890 0.02460 0.000001000.00000 76 A48 -0.02998 0.05094 0.000001000.00000 77 A49 0.00642 -0.00916 0.000001000.00000 78 A50 0.00226 0.01357 0.000001000.00000 79 A51 -0.00872 -0.00479 0.000001000.00000 80 A52 -0.07204 0.03294 0.000001000.00000 81 A53 0.02892 0.00327 0.000001000.00000 82 A54 0.04702 -0.04311 0.000001000.00000 83 A55 0.00371 -0.01521 0.000001000.00000 84 A56 0.00515 0.02928 0.000001000.00000 85 A57 -0.00888 -0.01391 0.000001000.00000 86 A58 0.00835 -0.00999 0.000001000.00000 87 A59 -0.02885 0.03391 0.000001000.00000 88 D1 -0.01151 -0.01173 0.000001000.00000 89 D2 0.00731 -0.00922 0.000001000.00000 90 D3 -0.02739 0.00360 0.000001000.00000 91 D4 -0.00857 0.00611 0.000001000.00000 92 D5 0.08046 -0.07011 0.000001000.00000 93 D6 0.09927 -0.06760 0.000001000.00000 94 D7 0.12697 -0.09697 0.000001000.00000 95 D8 -0.02083 0.06757 0.000001000.00000 96 D9 0.03427 -0.02905 0.000001000.00000 97 D10 0.14711 -0.11345 0.000001000.00000 98 D11 -0.00068 0.05109 0.000001000.00000 99 D12 0.05441 -0.04553 0.000001000.00000 100 D13 0.09258 -0.09006 0.000001000.00000 101 D14 -0.05522 0.07448 0.000001000.00000 102 D15 0.02666 -0.04376 0.000001000.00000 103 D16 0.01039 -0.03082 0.000001000.00000 104 D17 -0.03145 0.00595 0.000001000.00000 105 D18 0.01856 -0.02912 0.000001000.00000 106 D19 0.02219 -0.00942 0.000001000.00000 107 D20 0.00689 0.01611 0.000001000.00000 108 D21 0.03624 -0.05728 0.000001000.00000 109 D22 0.03988 -0.03758 0.000001000.00000 110 D23 0.02457 -0.01205 0.000001000.00000 111 D24 0.06310 -0.05717 0.000001000.00000 112 D25 0.06674 -0.03748 0.000001000.00000 113 D26 0.05143 -0.01194 0.000001000.00000 114 D27 -0.13100 0.11035 0.000001000.00000 115 D28 0.02503 -0.04083 0.000001000.00000 116 D29 -0.04353 0.04822 0.000001000.00000 117 D30 -0.15267 0.11043 0.000001000.00000 118 D31 0.00336 -0.04074 0.000001000.00000 119 D32 -0.06520 0.04830 0.000001000.00000 120 D33 0.14978 -0.09889 0.000001000.00000 121 D34 0.15331 -0.09645 0.000001000.00000 122 D35 0.15004 -0.10218 0.000001000.00000 123 D36 -0.00299 0.04768 0.000001000.00000 124 D37 0.00054 0.05012 0.000001000.00000 125 D38 -0.00273 0.04439 0.000001000.00000 126 D39 0.06168 -0.03518 0.000001000.00000 127 D40 0.06522 -0.03273 0.000001000.00000 128 D41 0.06194 -0.03847 0.000001000.00000 129 D42 0.01363 -0.00317 0.000001000.00000 130 D43 0.03401 -0.01483 0.000001000.00000 131 D44 0.03658 -0.01884 0.000001000.00000 132 D45 -0.00709 0.00173 0.000001000.00000 133 D46 0.01329 -0.00993 0.000001000.00000 134 D47 0.01586 -0.01394 0.000001000.00000 135 D48 0.00786 -0.00023 0.000001000.00000 136 D49 0.02824 -0.01189 0.000001000.00000 137 D50 0.03081 -0.01589 0.000001000.00000 138 D51 -0.03516 -0.00303 0.000001000.00000 139 D52 -0.03465 -0.00966 0.000001000.00000 140 D53 -0.04255 0.01847 0.000001000.00000 141 D54 -0.03682 -0.00672 0.000001000.00000 142 D55 -0.03630 -0.01335 0.000001000.00000 143 D56 -0.04421 0.01478 0.000001000.00000 144 D57 -0.02899 -0.01811 0.000001000.00000 145 D58 -0.02848 -0.02474 0.000001000.00000 146 D59 -0.03639 0.00339 0.000001000.00000 147 D60 -0.02080 -0.01125 0.000001000.00000 148 D61 -0.03658 0.00578 0.000001000.00000 149 D62 -0.02787 -0.00995 0.000001000.00000 150 D63 -0.09670 0.10080 0.000001000.00000 151 D64 0.04852 -0.06159 0.000001000.00000 152 D65 0.01002 0.03487 0.000001000.00000 153 D66 -0.09894 0.11145 0.000001000.00000 154 D67 0.04628 -0.05094 0.000001000.00000 155 D68 0.00778 0.04552 0.000001000.00000 156 D69 -0.09289 0.08485 0.000001000.00000 157 D70 0.05233 -0.07755 0.000001000.00000 158 D71 0.01383 0.01892 0.000001000.00000 159 D72 -0.01231 -0.00105 0.000001000.00000 160 D73 -0.02930 -0.00285 0.000001000.00000 161 D74 -0.03461 -0.00367 0.000001000.00000 162 D75 0.00522 0.00130 0.000001000.00000 163 D76 -0.01177 -0.00051 0.000001000.00000 164 D77 -0.01708 -0.00133 0.000001000.00000 165 D78 -0.00668 0.00640 0.000001000.00000 166 D79 -0.02368 0.00460 0.000001000.00000 167 D80 -0.02899 0.00378 0.000001000.00000 168 D81 0.06350 -0.02894 0.000001000.00000 169 D82 0.10893 -0.09951 0.000001000.00000 170 D83 -0.00155 -0.00006 0.000001000.00000 171 D84 0.07432 -0.10580 0.000001000.00000 172 D85 -0.08436 0.05795 0.000001000.00000 173 D86 -0.07717 0.10308 0.000001000.00000 174 D87 -0.00130 -0.00265 0.000001000.00000 175 D88 -0.15998 0.16109 0.000001000.00000 176 D89 0.08464 -0.05133 0.000001000.00000 177 D90 0.16051 -0.15706 0.000001000.00000 178 D91 0.00184 0.00668 0.000001000.00000 179 D92 0.01820 -0.01691 0.000001000.00000 180 D93 0.01646 0.00159 0.000001000.00000 181 D94 -0.00261 0.00105 0.000001000.00000 182 D95 0.00238 0.02341 0.000001000.00000 183 D96 0.00064 0.04191 0.000001000.00000 184 D97 0.15356 -0.14695 0.000001000.00000 185 D98 0.15855 -0.12459 0.000001000.00000 186 D99 0.15681 -0.10609 0.000001000.00000 187 D100 -0.10759 0.07835 0.000001000.00000 188 D101 0.07005 -0.10227 0.000001000.00000 189 D102 -0.05308 -0.00742 0.000001000.00000 190 D103 -0.04715 0.04341 0.000001000.00000 191 D104 -0.00549 -0.03467 0.000001000.00000 192 D105 0.00044 0.01616 0.000001000.00000 193 D106 -0.16237 0.12528 0.000001000.00000 194 D107 -0.15644 0.17611 0.000001000.00000 195 D108 0.00689 0.04940 0.000001000.00000 196 D109 0.00225 0.00930 0.000001000.00000 197 D110 -0.07242 -0.00844 0.000001000.00000 198 D111 -0.00574 -0.04530 0.000001000.00000 199 D112 -0.00445 -0.06027 0.000001000.00000 200 D113 -0.02758 -0.00005 0.000001000.00000 201 D114 -0.08455 0.00854 0.000001000.00000 202 D115 -0.08631 0.02806 0.000001000.00000 RFO step: Lambda0=1.696713430D-08 Lambda=-3.84487767D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00264646 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64045 0.00005 0.00000 -0.00004 -0.00004 2.64041 R2 2.63164 0.00038 0.00000 0.00079 0.00079 2.63243 R3 2.07982 0.00004 0.00000 0.00006 0.00006 2.07988 R4 5.47344 -0.00001 0.00000 -0.00776 -0.00777 5.46567 R5 2.63344 -0.00055 0.00000 -0.00093 -0.00093 2.63251 R6 2.08000 -0.00007 0.00000 -0.00009 -0.00009 2.07991 R7 2.81638 0.00017 0.00000 0.00028 0.00027 2.81665 R8 2.08329 -0.00008 0.00000 -0.00012 -0.00012 2.08318 R9 4.08797 0.00000 0.00000 -0.00073 -0.00073 4.08724 R10 2.87798 0.00002 0.00000 0.00002 0.00002 2.87800 R11 2.12799 0.00004 0.00000 0.00005 0.00005 2.12804 R12 2.12101 0.00002 0.00000 0.00011 0.00011 2.12113 R13 2.81669 0.00002 0.00000 0.00001 0.00001 2.81670 R14 2.12794 0.00001 0.00000 0.00010 0.00010 2.12804 R15 2.12105 0.00005 0.00000 0.00003 0.00003 2.12109 R16 2.08303 0.00008 0.00000 0.00013 0.00013 2.08316 R17 4.08585 -0.00002 0.00000 -0.00042 -0.00043 4.08542 R18 6.28243 -0.00001 0.00000 -0.01463 -0.01463 6.26780 R19 4.21833 0.00002 0.00000 -0.00360 -0.00360 4.21473 R20 2.66140 0.00009 0.00000 0.00026 0.00026 2.66166 R21 2.06537 0.00002 0.00000 0.00000 0.00000 2.06537 R22 2.81435 0.00005 0.00000 -0.00004 -0.00004 2.81431 R23 2.06527 0.00001 0.00000 0.00003 0.00003 2.06530 R24 2.81402 0.00002 0.00000 0.00008 0.00008 2.81410 R25 2.66258 -0.00001 0.00000 0.00001 0.00001 2.66258 R26 2.30652 0.00002 0.00000 0.00002 0.00002 2.30654 R27 2.66247 0.00003 0.00000 0.00004 0.00004 2.66250 R28 2.30650 -0.00001 0.00000 0.00003 0.00003 2.30653 A1 2.06330 -0.00003 0.00000 0.00002 0.00002 2.06332 A2 2.10001 0.00003 0.00000 0.00014 0.00015 2.10015 A3 1.72257 0.00000 0.00000 0.00168 0.00168 1.72425 A4 2.10726 0.00000 0.00000 -0.00022 -0.00023 2.10703 A5 1.28252 0.00000 0.00000 0.00016 0.00016 1.28268 A6 1.56101 -0.00001 0.00000 -0.00211 -0.00211 1.55890 A7 2.06315 0.00006 0.00000 0.00013 0.00013 2.06327 A8 2.09998 0.00002 0.00000 0.00014 0.00014 2.10012 A9 2.10754 -0.00008 0.00000 -0.00036 -0.00036 2.10718 A10 2.09228 0.00006 0.00000 0.00096 0.00096 2.09324 A11 2.09457 -0.00008 0.00000 -0.00060 -0.00060 2.09397 A12 1.68897 0.00006 0.00000 -0.00069 -0.00069 1.68828 A13 2.02921 0.00001 0.00000 -0.00019 -0.00019 2.02902 A14 1.65512 -0.00004 0.00000 -0.00039 -0.00040 1.65472 A15 1.71068 -0.00001 0.00000 0.00067 0.00067 1.71135 A16 1.98175 0.00007 0.00000 0.00027 0.00026 1.98202 A17 1.87498 -0.00001 0.00000 0.00052 0.00052 1.87550 A18 1.92139 0.00000 0.00000 -0.00018 -0.00019 1.92121 A19 1.90380 -0.00002 0.00000 0.00006 0.00006 1.90385 A20 1.91917 -0.00004 0.00000 -0.00035 -0.00035 1.91882 A21 1.85806 0.00000 0.00000 -0.00032 -0.00032 1.85774 A22 1.98224 -0.00009 0.00000 -0.00021 -0.00021 1.98203 A23 1.90399 -0.00001 0.00000 -0.00015 -0.00015 1.90384 A24 1.91860 0.00005 0.00000 0.00023 0.00023 1.91883 A25 1.87583 0.00004 0.00000 -0.00035 -0.00035 1.87548 A26 1.92080 0.00003 0.00000 0.00041 0.00041 1.92122 A27 1.85769 -0.00002 0.00000 0.00006 0.00006 1.85775 A28 2.09360 -0.00005 0.00000 -0.00061 -0.00061 2.09299 A29 2.09338 0.00007 0.00000 0.00047 0.00047 2.09385 A30 1.68955 -0.00009 0.00000 -0.00110 -0.00110 1.68845 A31 2.02888 -0.00001 0.00000 0.00015 0.00015 2.02903 A32 1.65436 0.00006 0.00000 0.00127 0.00126 1.65563 A33 1.71135 0.00001 0.00000 -0.00015 -0.00015 1.71120 A34 1.54443 0.00001 0.00000 0.00181 0.00180 1.54624 A35 1.74191 0.00002 0.00000 0.00298 0.00298 1.74489 A36 1.87654 0.00001 0.00000 0.00105 0.00104 1.87759 A37 1.54677 -0.00006 0.00000 0.00012 0.00012 1.54689 A38 1.74911 0.00003 0.00000 -0.00278 -0.00278 1.74633 A39 2.20136 0.00005 0.00000 0.00017 0.00017 2.20153 A40 1.86742 -0.00005 0.00000 0.00001 0.00001 1.86743 A41 2.10259 0.00003 0.00000 0.00053 0.00053 2.10312 A42 1.87855 -0.00002 0.00000 -0.00096 -0.00096 1.87759 A43 1.54552 0.00005 0.00000 0.00066 0.00066 1.54618 A44 1.74475 -0.00004 0.00000 0.00094 0.00094 1.74569 A45 2.20170 -0.00002 0.00000 0.00006 0.00006 2.20176 A46 1.86763 0.00003 0.00000 -0.00009 -0.00009 1.86754 A47 2.10375 -0.00001 0.00000 -0.00030 -0.00030 2.10345 A48 1.82901 -0.00002 0.00000 -0.00284 -0.00284 1.82616 A49 1.90265 -0.00001 0.00000 0.00004 0.00004 1.90269 A50 2.35210 0.00001 0.00000 -0.00001 -0.00001 2.35209 A51 2.02839 0.00000 0.00000 -0.00003 -0.00003 2.02836 A52 1.18084 0.00001 0.00000 0.00162 0.00162 1.18246 A53 1.64838 -0.00003 0.00000 -0.00062 -0.00062 1.64775 A54 1.88599 0.00002 0.00000 -0.00162 -0.00162 1.88437 A55 1.90266 0.00002 0.00000 0.00003 0.00003 1.90269 A56 2.35190 0.00001 0.00000 0.00013 0.00014 2.35204 A57 2.02857 -0.00003 0.00000 -0.00016 -0.00016 2.02841 A58 1.88436 0.00002 0.00000 0.00001 0.00001 1.88437 A59 1.19162 -0.00001 0.00000 0.00098 0.00098 1.19260 D1 -0.00135 -0.00001 0.00000 0.00164 0.00164 0.00029 D2 2.97219 -0.00001 0.00000 0.00099 0.00098 2.97317 D3 -2.97419 -0.00001 0.00000 0.00204 0.00204 -2.97215 D4 -0.00065 0.00000 0.00000 0.00138 0.00138 0.00073 D5 -1.32532 -0.00001 0.00000 0.00059 0.00059 -1.32473 D6 1.64821 -0.00001 0.00000 -0.00006 -0.00006 1.64815 D7 0.58754 0.00000 0.00000 0.00000 0.00000 0.58754 D8 -2.95426 0.00002 0.00000 0.00006 0.00006 -2.95420 D9 -1.14981 0.00000 0.00000 -0.00068 -0.00068 -1.15049 D10 -2.72354 0.00000 0.00000 -0.00036 -0.00036 -2.72390 D11 0.01785 0.00002 0.00000 -0.00030 -0.00030 0.01755 D12 1.82230 0.00000 0.00000 -0.00105 -0.00105 1.82126 D13 2.17819 0.00001 0.00000 0.00205 0.00204 2.18023 D14 -1.36362 0.00004 0.00000 0.00210 0.00210 -1.36151 D15 1.92869 0.00000 0.00000 0.00180 0.00180 1.93049 D16 -1.03986 0.00000 0.00000 0.00218 0.00218 -1.03768 D17 0.18763 0.00000 0.00000 0.00108 0.00108 0.18871 D18 1.31401 -0.00004 0.00000 -0.00241 -0.00241 1.31160 D19 -0.58396 -0.00007 0.00000 -0.00261 -0.00260 -0.58657 D20 -2.66869 -0.00003 0.00000 -0.00173 -0.00173 -2.67042 D21 -0.72755 -0.00001 0.00000 -0.00201 -0.00201 -0.72956 D22 -2.62552 -0.00004 0.00000 -0.00221 -0.00220 -2.62772 D23 1.57294 0.00000 0.00000 -0.00133 -0.00133 1.57161 D24 -2.86407 -0.00001 0.00000 -0.00249 -0.00249 -2.86656 D25 1.52115 -0.00004 0.00000 -0.00269 -0.00269 1.51846 D26 -0.56358 0.00000 0.00000 -0.00181 -0.00181 -0.56539 D27 -0.58842 0.00002 0.00000 0.00099 0.00099 -0.58744 D28 2.95279 0.00003 0.00000 0.00053 0.00053 2.95331 D29 1.14917 0.00003 0.00000 0.00031 0.00031 1.14949 D30 2.72198 0.00001 0.00000 0.00159 0.00160 2.72358 D31 -0.01999 0.00002 0.00000 0.00113 0.00113 -0.01886 D32 -1.82361 0.00001 0.00000 0.00092 0.00092 -1.82269 D33 0.56643 0.00004 0.00000 -0.00530 -0.00530 0.56113 D34 -1.54016 0.00003 0.00000 -0.00589 -0.00590 -1.54606 D35 2.72662 0.00003 0.00000 -0.00571 -0.00571 2.72091 D36 -2.96031 0.00001 0.00000 -0.00496 -0.00496 -2.96527 D37 1.21628 0.00000 0.00000 -0.00556 -0.00555 1.21072 D38 -0.80012 0.00000 0.00000 -0.00537 -0.00537 -0.80549 D39 -1.19046 -0.00002 0.00000 -0.00444 -0.00444 -1.19490 D40 2.98613 -0.00003 0.00000 -0.00504 -0.00503 2.98110 D41 0.96973 -0.00002 0.00000 -0.00485 -0.00485 0.96489 D42 -1.00103 -0.00005 0.00000 -0.00283 -0.00283 -1.00386 D43 3.05388 -0.00005 0.00000 -0.00295 -0.00294 3.05094 D44 0.94605 -0.00004 0.00000 -0.00284 -0.00284 0.94322 D45 1.10901 0.00002 0.00000 -0.00204 -0.00204 1.10697 D46 -1.11926 0.00002 0.00000 -0.00215 -0.00215 -1.12141 D47 3.05610 0.00002 0.00000 -0.00204 -0.00204 3.05405 D48 -3.12495 0.00002 0.00000 -0.00220 -0.00220 -3.12715 D49 0.92997 0.00002 0.00000 -0.00231 -0.00231 0.92765 D50 -1.17786 0.00003 0.00000 -0.00220 -0.00220 -1.18007 D51 -0.00562 0.00001 0.00000 0.00672 0.00672 0.00110 D52 -2.09744 0.00003 0.00000 0.00741 0.00741 -2.09003 D53 2.15491 0.00003 0.00000 0.00729 0.00729 2.16220 D54 2.08466 0.00003 0.00000 0.00760 0.00760 2.09225 D55 -0.00716 0.00004 0.00000 0.00828 0.00828 0.00112 D56 -2.03799 0.00004 0.00000 0.00816 0.00816 -2.02983 D57 -2.16702 0.00000 0.00000 0.00704 0.00704 -2.15998 D58 2.02435 0.00001 0.00000 0.00773 0.00773 2.03207 D59 -0.00649 0.00001 0.00000 0.00761 0.00761 0.00112 D60 -0.59464 0.00000 0.00000 0.00480 0.00480 -0.58983 D61 1.60149 0.00006 0.00000 0.00476 0.00476 1.60625 D62 -2.62168 0.00002 0.00000 0.00445 0.00446 -2.61722 D63 -0.55840 0.00007 0.00000 -0.00433 -0.00433 -0.56273 D64 2.96912 0.00003 0.00000 -0.00447 -0.00446 2.96466 D65 1.19897 -0.00001 0.00000 -0.00498 -0.00498 1.19399 D66 1.54933 0.00003 0.00000 -0.00489 -0.00489 1.54444 D67 -1.20633 -0.00001 0.00000 -0.00503 -0.00503 -1.21136 D68 -2.97649 -0.00005 0.00000 -0.00554 -0.00554 -2.98203 D69 -2.71773 0.00005 0.00000 -0.00479 -0.00479 -2.72253 D70 0.80979 0.00001 0.00000 -0.00493 -0.00493 0.80486 D71 -0.96037 -0.00003 0.00000 -0.00544 -0.00544 -0.96581 D72 1.00653 -0.00006 0.00000 -0.00221 -0.00221 1.00432 D73 -3.04871 -0.00003 0.00000 -0.00175 -0.00175 -3.05046 D74 -0.94149 -0.00002 0.00000 -0.00141 -0.00140 -0.94289 D75 -1.10482 -0.00001 0.00000 -0.00164 -0.00163 -1.10645 D76 1.12313 0.00002 0.00000 -0.00118 -0.00118 1.12195 D77 -3.05284 0.00004 0.00000 -0.00084 -0.00083 -3.05367 D78 3.12951 -0.00001 0.00000 -0.00202 -0.00202 3.12749 D79 -0.92572 0.00002 0.00000 -0.00157 -0.00157 -0.92729 D80 1.18150 0.00004 0.00000 -0.00122 -0.00122 1.18028 D81 -0.49664 0.00000 0.00000 -0.00209 -0.00209 -0.49872 D82 -0.34574 0.00002 0.00000 -0.00616 -0.00616 -0.35191 D83 -0.00285 -0.00008 0.00000 0.00265 0.00265 -0.00019 D84 1.76864 -0.00004 0.00000 0.00279 0.00279 1.77143 D85 -1.86488 -0.00004 0.00000 0.00202 0.00202 -1.86285 D86 -1.77420 -0.00002 0.00000 0.00157 0.00157 -1.77264 D87 -0.00271 0.00002 0.00000 0.00170 0.00170 -0.00101 D88 2.64695 0.00001 0.00000 0.00093 0.00093 2.64789 D89 1.86318 -0.00007 0.00000 -0.00005 -0.00005 1.86314 D90 -2.64851 -0.00003 0.00000 0.00009 0.00009 -2.64842 D91 0.00115 -0.00003 0.00000 -0.00068 -0.00068 0.00048 D92 1.94822 0.00004 0.00000 0.00089 0.00089 1.94911 D93 -1.20486 0.00004 0.00000 0.00185 0.00185 -1.20301 D94 -1.52464 0.00007 0.00000 0.00099 0.00099 -1.52365 D95 -0.00687 0.00004 0.00000 0.00086 0.00086 -0.00601 D96 3.12323 0.00004 0.00000 0.00183 0.00183 3.12506 D97 2.07904 0.00002 0.00000 -0.00040 -0.00040 2.07864 D98 -2.68638 -0.00001 0.00000 -0.00053 -0.00053 -2.68691 D99 0.44372 -0.00001 0.00000 0.00044 0.00044 0.44415 D100 -1.26121 0.00000 0.00000 0.00364 0.00364 -1.25757 D101 2.43239 0.00000 0.00000 0.00443 0.00443 2.43682 D102 -1.95068 0.00004 0.00000 0.00098 0.00098 -1.94970 D103 1.20101 0.00003 0.00000 0.00100 0.00100 1.20201 D104 0.00492 0.00002 0.00000 0.00028 0.00029 0.00521 D105 -3.12657 0.00000 0.00000 0.00030 0.00030 -3.12627 D106 2.68778 0.00001 0.00000 -0.00031 -0.00031 2.68747 D107 -0.44371 -0.00001 0.00000 -0.00029 -0.00029 -0.44401 D108 -0.00923 0.00001 0.00000 0.00026 0.00026 -0.00897 D109 3.12437 0.00002 0.00000 0.00024 0.00024 3.12461 D110 1.19472 -0.00003 0.00000 0.00082 0.00082 1.19554 D111 0.00995 -0.00003 0.00000 -0.00068 -0.00068 0.00927 D112 -3.12255 -0.00003 0.00000 -0.00145 -0.00145 -3.12399 D113 0.19154 0.00000 0.00000 0.00093 0.00094 0.19247 D114 1.52020 0.00004 0.00000 0.00170 0.00170 1.52190 D115 -1.63351 0.00004 0.00000 0.00272 0.00272 -1.63079 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000059 0.000300 YES Maximum Displacement 0.011916 0.001800 NO RMS Displacement 0.002646 0.001200 NO Predicted change in Energy=-1.913520D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904360 0.464969 -0.086643 2 6 0 -0.501464 0.368159 -1.421031 3 6 0 0.587869 -0.446065 -1.722730 4 6 0 1.710052 -0.577448 -0.750588 5 6 0 1.271123 -0.470913 0.703866 6 6 0 -0.194717 -0.257658 0.869773 7 1 0 -1.849464 0.965358 0.173666 8 1 0 -1.125738 0.792153 -2.222231 9 1 0 -0.587365 -0.346545 1.895993 10 1 0 0.821761 -0.686367 -2.772858 11 1 0 1.795984 0.402191 1.183801 12 1 0 1.593871 -1.385361 1.269082 13 1 0 2.448017 0.243423 -0.973517 14 1 0 2.252437 -1.545999 -0.916801 15 6 0 -0.747136 -2.224698 0.163049 16 6 0 -0.341072 -2.322969 -1.182052 17 1 0 -0.228959 -2.651398 1.025577 18 1 0 0.549130 -2.838775 -1.550752 19 6 0 -1.573290 -2.251713 -2.015213 20 6 0 -2.230599 -2.093350 0.161452 21 8 0 -2.691179 -2.106168 -1.170014 22 8 0 -3.085390 -1.991947 1.026799 23 8 0 -1.805217 -2.299696 -3.212583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397243 0.000000 3 C 2.394475 1.393065 0.000000 4 C 2.891817 2.496892 1.490508 0.000000 5 C 2.496699 2.891590 2.521076 1.522972 0.000000 6 C 1.393024 2.394477 2.714592 2.521107 1.490534 7 H 1.100623 2.171821 3.395442 3.988063 3.475925 8 H 2.171818 1.100641 2.172357 3.476096 3.987772 9 H 2.165615 3.394235 3.806079 3.512240 2.211473 10 H 3.394234 2.165730 1.102370 2.211448 3.512259 11 H 2.984933 3.473409 3.259908 2.170008 1.126111 12 H 3.391588 3.834315 3.293213 2.178368 1.122431 13 H 3.474775 2.985845 2.120581 1.126109 2.170017 14 H 3.833865 3.391492 2.151781 1.122453 2.178382 15 C 2.705803 3.048371 2.915808 3.096116 2.727932 16 C 3.047920 2.706475 2.162877 2.727658 3.096123 17 H 3.377120 3.895878 3.617166 3.348999 2.666132 18 H 3.894993 3.377129 2.399195 2.664883 3.348335 19 C 3.398118 2.892333 2.831346 3.896508 4.319181 20 C 2.892309 3.398997 3.769277 4.319549 3.897251 21 O 3.313179 3.313632 3.716665 4.678006 4.678175 22 O 3.468873 4.270672 4.841745 5.306239 4.625693 23 O 4.269241 3.467979 3.373792 4.624357 5.305365 6 7 8 9 10 6 C 0.000000 7 H 2.172216 0.000000 8 H 3.395496 2.508805 0.000000 9 H 1.102362 2.506072 4.306536 0.000000 10 H 3.806019 4.306466 2.506384 4.888690 0.000000 11 H 2.120591 3.824503 4.504396 2.597725 4.217727 12 H 2.151793 4.310728 4.932252 2.495987 4.173970 13 H 3.260805 4.506170 3.825195 4.218495 2.597469 14 H 3.292451 4.931696 4.310820 4.173125 2.496147 15 C 2.161913 3.375159 3.864491 2.560484 3.667077 16 C 2.914947 3.863459 3.376634 3.666234 2.561506 17 H 2.399049 4.053728 4.817728 2.489664 4.403802 18 H 3.615856 4.816461 4.054590 4.402599 2.490127 19 C 3.768270 3.900898 3.083549 4.460857 2.959832 20 C 2.831306 3.082386 3.902408 2.959759 4.461690 21 O 3.716186 3.456621 3.458038 4.113721 4.114085 22 O 3.374671 3.316776 4.706128 3.114959 5.604263 23 O 4.840378 4.704170 3.316929 5.603170 3.114034 11 12 13 14 15 11 H 0.000000 12 H 1.800962 0.000000 13 H 2.259287 2.900303 0.000000 14 H 2.901089 2.288579 1.800972 0.000000 15 C 3.796042 2.721784 4.194330 3.259470 0.000000 16 C 4.194135 3.260548 3.795903 2.720355 1.408489 17 H 3.667401 2.232679 4.420698 3.339471 1.092947 18 H 4.419986 3.339963 3.665913 2.230340 2.234840 19 C 5.350598 4.644143 4.845797 4.042367 2.329826 20 C 4.846265 4.044090 5.351459 4.643257 1.489267 21 O 5.653931 4.983012 5.654249 4.981692 2.360172 22 O 5.439150 4.724630 6.294183 5.698144 2.503531 23 O 6.292617 5.698696 5.437911 4.722630 3.538369 16 17 18 19 20 16 C 0.000000 17 H 2.234739 0.000000 18 H 1.092911 2.697777 0.000000 19 C 1.489159 3.348638 2.250563 0.000000 20 C 2.329815 2.250486 3.348760 2.279255 0.000000 21 O 2.360117 3.343713 3.343842 1.408979 1.408936 22 O 3.538344 2.931565 4.535485 3.407016 1.220564 23 O 2.503461 4.535447 2.931764 1.220569 3.406999 21 22 23 21 O 0.000000 22 O 2.234823 0.000000 23 O 2.234832 4.439134 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 -0.845736 0.698611 1.436020 2 6 0 -0.846659 -0.698632 1.436029 3 6 0 -1.304450 -1.356990 0.296896 4 6 0 -2.401979 -0.760545 -0.516307 5 6 0 -2.401653 0.762427 -0.515533 6 6 0 -1.302962 1.357602 0.297078 7 1 0 -0.347826 1.254078 2.245287 8 1 0 -0.350058 -1.254726 2.245694 9 1 0 -1.152660 2.444619 0.192180 10 1 0 -1.154885 -2.444070 0.191509 11 1 0 -3.376001 1.130568 -0.087463 12 1 0 -2.352637 1.145753 -1.569340 13 1 0 -3.376958 -1.128718 -0.089710 14 1 0 -2.351944 -1.142826 -1.570469 15 6 0 0.277545 0.704619 -1.025600 16 6 0 0.277006 -0.703870 -1.026156 17 1 0 -0.141499 1.349636 -1.802059 18 1 0 -0.143232 -1.348141 -1.802540 19 6 0 1.466387 -1.140083 -0.243414 20 6 0 1.467760 1.139172 -0.242996 21 8 0 2.155106 -0.000928 0.218337 22 8 0 1.951196 2.218779 0.057857 23 8 0 1.948217 -2.220354 0.057656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578459 0.8580088 0.6508847 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 468.6171825433 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000107 -0.000281 -0.000692 Ang= -0.09 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) = -0.515046798535E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-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 -0.000023230 0.000016574 -0.000014182 2 6 0.000051344 -0.000021315 -0.000023620 3 6 -0.000056747 0.000028356 0.000018335 4 6 -0.000002970 0.000002179 0.000010122 5 6 0.000003296 -0.000017216 -0.000003047 6 6 0.000010703 0.000013538 0.000022203 7 1 -0.000000010 0.000024601 -0.000005021 8 1 0.000001800 -0.000013039 0.000003919 9 1 -0.000001880 -0.000009210 0.000007621 10 1 -0.000008967 0.000000583 0.000005875 11 1 -0.000000001 0.000000797 -0.000003376 12 1 0.000004140 0.000000004 0.000002816 13 1 0.000000487 0.000002165 0.000005826 14 1 0.000011121 0.000015183 0.000000011 15 6 0.000012137 -0.000060705 -0.000007254 16 6 0.000022554 0.000018327 0.000001915 17 1 0.000005392 0.000011700 0.000005080 18 1 -0.000008713 -0.000020078 -0.000006264 19 6 -0.000012971 -0.000005982 -0.000006953 20 6 0.000009592 -0.000007415 -0.000008039 21 8 -0.000018043 0.000010321 -0.000008373 22 8 0.000002956 0.000014743 0.000003576 23 8 -0.000001990 -0.000004110 -0.000001170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060705 RMS 0.000016343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049678 RMS 0.000006479 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 14 15 16 17 19 20 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04924 -0.00009 0.00214 0.00588 0.00807 Eigenvalues --- 0.01070 0.01647 0.02136 0.02637 0.02784 Eigenvalues --- 0.02928 0.03047 0.03144 0.03487 0.03709 Eigenvalues --- 0.03835 0.04268 0.04480 0.04910 0.05270 Eigenvalues --- 0.05452 0.05859 0.06080 0.06541 0.06984 Eigenvalues --- 0.07189 0.07364 0.08183 0.08654 0.08839 Eigenvalues --- 0.10069 0.10198 0.10636 0.10909 0.12530 Eigenvalues --- 0.13001 0.14684 0.15684 0.18567 0.22614 Eigenvalues --- 0.24076 0.25042 0.27139 0.30239 0.31172 Eigenvalues --- 0.31317 0.31447 0.31497 0.32189 0.32212 Eigenvalues --- 0.32694 0.32718 0.33318 0.33807 0.34028 Eigenvalues --- 0.34384 0.36244 0.41506 0.41813 0.48747 Eigenvalues --- 0.61709 0.87901 1.003181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R9 R4 D107 D88 1 0.49316 0.44754 0.20381 0.17963 0.16142 D90 D97 D106 D98 D27 1 -0.15861 -0.15093 0.12869 -0.12694 0.11288 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02876 0.06627 0.00002 -0.04924 2 R2 0.04864 -0.10414 0.00001 -0.00009 3 R3 -0.00499 -0.00184 0.00000 0.00214 4 R4 0.19914 0.20381 -0.00001 0.00588 5 R5 0.04538 -0.10102 0.00000 0.00807 6 R6 -0.00234 -0.00119 -0.00001 0.01070 7 R7 0.01693 -0.03008 0.00000 0.01647 8 R8 0.00593 -0.00448 0.00001 0.02136 9 R9 -0.21855 0.44754 0.00001 0.02637 10 R10 0.00318 -0.00793 0.00001 0.02784 11 R11 -0.00202 -0.00400 0.00000 0.02928 12 R12 -0.00200 0.00248 0.00000 0.03047 13 R13 0.01892 -0.02813 -0.00001 0.03144 14 R14 -0.00242 -0.00187 0.00000 0.03487 15 R15 -0.00129 -0.00181 0.00000 0.03709 16 R16 0.00593 -0.00798 0.00000 0.03835 17 R17 -0.24449 0.49316 0.00000 0.04268 18 R18 0.44667 0.01169 0.00001 0.04480 19 R19 0.16464 0.03997 0.00000 0.04910 20 R20 0.06027 -0.07872 0.00000 0.05270 21 R21 0.01195 -0.00483 0.00001 0.05452 22 R22 0.00323 -0.00521 0.00001 0.05859 23 R23 0.00804 -0.00836 -0.00001 0.06080 24 R24 0.00258 0.01104 0.00000 0.06541 25 R25 0.00033 0.01953 0.00000 0.06984 26 R26 0.00108 0.00952 -0.00001 0.07189 27 R27 -0.00074 0.02108 0.00001 0.07364 28 R28 -0.00022 0.01000 -0.00002 0.08183 29 A1 -0.01407 0.02262 -0.00001 0.08654 30 A2 0.02900 -0.01767 0.00000 0.08839 31 A3 0.00455 -0.01941 0.00002 0.10069 32 A4 -0.01237 -0.00628 0.00001 0.10198 33 A5 -0.08278 0.06289 0.00001 0.10636 34 A6 0.08425 -0.04780 -0.00001 0.10909 35 A7 -0.01613 0.01883 0.00002 0.12530 36 A8 0.02326 -0.02244 0.00001 0.13001 37 A9 -0.00426 0.00400 0.00000 0.14684 38 A10 -0.03917 0.01760 0.00001 0.15684 39 A11 -0.01389 0.02004 0.00002 0.18567 40 A12 0.05404 -0.03724 0.00000 0.22614 41 A13 -0.00140 0.01439 -0.00001 0.24076 42 A14 0.05395 -0.03895 0.00000 0.25042 43 A15 0.03214 -0.05844 0.00000 0.27139 44 A16 -0.01748 0.01649 0.00001 0.30239 45 A17 0.00617 -0.00813 0.00003 0.31172 46 A18 -0.00107 0.01283 0.00001 0.31317 47 A19 0.00242 -0.00441 0.00000 0.31447 48 A20 0.01062 -0.02059 0.00001 0.31497 49 A21 0.00033 0.00321 0.00001 0.32189 50 A22 -0.01034 0.02092 0.00000 0.32212 51 A23 0.00099 0.00272 0.00000 0.32694 52 A24 0.00423 -0.00280 0.00001 0.32718 53 A25 0.00438 -0.00669 -0.00001 0.33318 54 A26 -0.00236 0.00608 0.00004 0.33807 55 A27 0.00405 -0.02328 0.00000 0.34028 56 A28 -0.03808 0.01151 0.00004 0.34384 57 A29 -0.01380 0.03127 0.00002 0.36244 58 A30 0.07256 -0.04054 0.00002 0.41506 59 A31 0.00008 0.01445 -0.00001 0.41813 60 A32 0.04848 -0.04006 0.00002 0.48747 61 A33 0.01118 -0.06740 0.00000 0.61709 62 A34 -0.07454 0.05224 0.00000 0.87901 63 A35 -0.06321 0.05344 0.00000 1.00318 64 A36 -0.01489 -0.02693 0.000001000.00000 65 A37 0.08053 -0.07222 0.000001000.00000 66 A38 0.08459 -0.04612 0.000001000.00000 67 A39 -0.04149 0.02935 0.000001000.00000 68 A40 -0.00694 0.02806 0.000001000.00000 69 A41 -0.02712 0.01580 0.000001000.00000 70 A42 0.02136 -0.00900 0.000001000.00000 71 A43 0.05971 -0.08484 0.000001000.00000 72 A44 0.06967 -0.05883 0.000001000.00000 73 A45 -0.04450 0.04540 0.000001000.00000 74 A46 -0.01139 0.00794 0.000001000.00000 75 A47 -0.01893 0.02422 0.000001000.00000 76 A48 -0.02892 0.04864 0.000001000.00000 77 A49 0.00643 -0.01079 0.000001000.00000 78 A50 0.00232 0.01381 0.000001000.00000 79 A51 -0.00880 -0.00340 0.000001000.00000 80 A52 -0.07212 0.03633 0.000001000.00000 81 A53 0.02884 0.00317 0.000001000.00000 82 A54 0.04725 -0.04577 0.000001000.00000 83 A55 0.00368 -0.01645 0.000001000.00000 84 A56 0.00514 0.02992 0.000001000.00000 85 A57 -0.00883 -0.01333 0.000001000.00000 86 A58 0.00829 -0.00829 0.000001000.00000 87 A59 -0.02889 0.03711 0.000001000.00000 88 D1 -0.01178 -0.01188 0.000001000.00000 89 D2 0.00676 -0.00886 0.000001000.00000 90 D3 -0.02738 -0.00249 0.000001000.00000 91 D4 -0.00884 0.00052 0.000001000.00000 92 D5 0.08020 -0.07384 0.000001000.00000 93 D6 0.09874 -0.07083 0.000001000.00000 94 D7 0.12667 -0.09792 0.000001000.00000 95 D8 -0.02048 0.06789 0.000001000.00000 96 D9 0.03422 -0.02893 0.000001000.00000 97 D10 0.14651 -0.10848 0.000001000.00000 98 D11 -0.00064 0.05733 0.000001000.00000 99 D12 0.05406 -0.03949 0.000001000.00000 100 D13 0.09210 -0.09373 0.000001000.00000 101 D14 -0.05504 0.07209 0.000001000.00000 102 D15 0.02602 -0.04787 0.000001000.00000 103 D16 0.01005 -0.04102 0.000001000.00000 104 D17 -0.03169 0.00453 0.000001000.00000 105 D18 0.01875 -0.02393 0.000001000.00000 106 D19 0.02233 -0.00275 0.000001000.00000 107 D20 0.00712 0.02281 0.000001000.00000 108 D21 0.03647 -0.05389 0.000001000.00000 109 D22 0.04006 -0.03271 0.000001000.00000 110 D23 0.02484 -0.00714 0.000001000.00000 111 D24 0.06308 -0.05163 0.000001000.00000 112 D25 0.06667 -0.03045 0.000001000.00000 113 D26 0.05145 -0.00488 0.000001000.00000 114 D27 -0.13094 0.11288 0.000001000.00000 115 D28 0.02454 -0.03860 0.000001000.00000 116 D29 -0.04344 0.04848 0.000001000.00000 117 D30 -0.15232 0.11250 0.000001000.00000 118 D31 0.00316 -0.03897 0.000001000.00000 119 D32 -0.06482 0.04811 0.000001000.00000 120 D33 0.15034 -0.10254 0.000001000.00000 121 D34 0.15394 -0.10166 0.000001000.00000 122 D35 0.15068 -0.10767 0.000001000.00000 123 D36 -0.00191 0.04471 0.000001000.00000 124 D37 0.00169 0.04558 0.000001000.00000 125 D38 -0.00157 0.03958 0.000001000.00000 126 D39 0.06223 -0.03895 0.000001000.00000 127 D40 0.06583 -0.03807 0.000001000.00000 128 D41 0.06257 -0.04407 0.000001000.00000 129 D42 0.01389 0.00530 0.000001000.00000 130 D43 0.03420 -0.00903 0.000001000.00000 131 D44 0.03674 -0.01299 0.000001000.00000 132 D45 -0.00683 0.00966 0.000001000.00000 133 D46 0.01348 -0.00467 0.000001000.00000 134 D47 0.01602 -0.00863 0.000001000.00000 135 D48 0.00809 0.00667 0.000001000.00000 136 D49 0.02840 -0.00766 0.000001000.00000 137 D50 0.03094 -0.01162 0.000001000.00000 138 D51 -0.03612 -0.00100 0.000001000.00000 139 D52 -0.03567 -0.00799 0.000001000.00000 140 D53 -0.04351 0.02008 0.000001000.00000 141 D54 -0.03793 -0.00372 0.000001000.00000 142 D55 -0.03748 -0.01070 0.000001000.00000 143 D56 -0.04532 0.01737 0.000001000.00000 144 D57 -0.03013 -0.01404 0.000001000.00000 145 D58 -0.02967 -0.02103 0.000001000.00000 146 D59 -0.03751 0.00704 0.000001000.00000 147 D60 -0.02189 -0.01108 0.000001000.00000 148 D61 -0.03747 0.00449 0.000001000.00000 149 D62 -0.02880 -0.00978 0.000001000.00000 150 D63 -0.09580 0.10050 0.000001000.00000 151 D64 0.04874 -0.06315 0.000001000.00000 152 D65 0.01085 0.03121 0.000001000.00000 153 D66 -0.09798 0.11235 0.000001000.00000 154 D67 0.04656 -0.05129 0.000001000.00000 155 D68 0.00867 0.04306 0.000001000.00000 156 D69 -0.09198 0.08421 0.000001000.00000 157 D70 0.05256 -0.07944 0.000001000.00000 158 D71 0.01467 0.01492 0.000001000.00000 159 D72 -0.01204 0.00691 0.000001000.00000 160 D73 -0.02891 0.00498 0.000001000.00000 161 D74 -0.03448 0.00362 0.000001000.00000 162 D75 0.00536 0.00961 0.000001000.00000 163 D76 -0.01150 0.00768 0.000001000.00000 164 D77 -0.01708 0.00632 0.000001000.00000 165 D78 -0.00647 0.01436 0.000001000.00000 166 D79 -0.02333 0.01243 0.000001000.00000 167 D80 -0.02891 0.01106 0.000001000.00000 168 D81 0.06369 -0.02253 0.000001000.00000 169 D82 0.10961 -0.09495 0.000001000.00000 170 D83 -0.00179 -0.00898 0.000001000.00000 171 D84 0.07365 -0.10729 0.000001000.00000 172 D85 -0.08440 0.05775 0.000001000.00000 173 D86 -0.07685 0.09468 0.000001000.00000 174 D87 -0.00141 -0.00362 0.000001000.00000 175 D88 -0.15946 0.16142 0.000001000.00000 176 D89 0.08452 -0.06030 0.000001000.00000 177 D90 0.15996 -0.15861 0.000001000.00000 178 D91 0.00190 0.00643 0.000001000.00000 179 D92 0.01777 -0.01723 0.000001000.00000 180 D93 0.01593 0.00038 0.000001000.00000 181 D94 -0.00262 -0.00214 0.000001000.00000 182 D95 0.00226 0.02185 0.000001000.00000 183 D96 0.00042 0.03946 0.000001000.00000 184 D97 0.15314 -0.15093 0.000001000.00000 185 D98 0.15802 -0.12694 0.000001000.00000 186 D99 0.15617 -0.10932 0.000001000.00000 187 D100 -0.10764 0.07155 0.000001000.00000 188 D101 0.06927 -0.11081 0.000001000.00000 189 D102 -0.05318 -0.00177 0.000001000.00000 190 D103 -0.04727 0.04917 0.000001000.00000 191 D104 -0.00548 -0.03271 0.000001000.00000 192 D105 0.00042 0.01823 0.000001000.00000 193 D106 -0.16166 0.12869 0.000001000.00000 194 D107 -0.15576 0.17963 0.000001000.00000 195 D108 0.00681 0.04646 0.000001000.00000 196 D109 0.00219 0.00627 0.000001000.00000 197 D110 -0.07240 -0.00200 0.000001000.00000 198 D111 -0.00563 -0.04249 0.000001000.00000 199 D112 -0.00425 -0.05673 0.000001000.00000 200 D113 -0.02773 -0.00202 0.000001000.00000 201 D114 -0.08455 0.00885 0.000001000.00000 202 D115 -0.08643 0.02742 0.000001000.00000 RFO step: Lambda0=4.767243239D-09 Lambda=-9.23947550D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.081 Iteration 1 RMS(Cart)= 0.08352954 RMS(Int)= 0.00458608 Iteration 2 RMS(Cart)= 0.00492025 RMS(Int)= 0.00179030 Iteration 3 RMS(Cart)= 0.00001151 RMS(Int)= 0.00179027 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00179027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64041 0.00000 0.00000 -0.00053 0.00052 2.64093 R2 2.63243 0.00003 0.00000 0.01609 0.01611 2.64854 R3 2.07988 0.00001 0.00000 0.00212 0.00206 2.08194 R4 5.46567 0.00001 0.00000 -0.02713 -0.02869 5.43698 R5 2.63251 -0.00005 0.00000 -0.01879 -0.01791 2.61460 R6 2.07991 -0.00001 0.00000 -0.00331 -0.00331 2.07660 R7 2.81665 0.00001 0.00000 0.00935 0.00805 2.82471 R8 2.08318 -0.00001 0.00000 -0.00264 -0.00264 2.08054 R9 4.08724 0.00000 0.00000 -0.03883 -0.04167 4.04558 R10 2.87800 -0.00001 0.00000 -0.00476 -0.00527 2.87273 R11 2.12804 0.00000 0.00000 0.00054 0.00054 2.12858 R12 2.12113 0.00000 0.00000 -0.00165 -0.00050 2.12063 R13 2.81670 0.00000 0.00000 0.00472 0.00428 2.82098 R14 2.12804 0.00000 0.00000 -0.00090 -0.00090 2.12714 R15 2.12109 0.00000 0.00000 0.00201 0.00201 2.12310 R16 2.08316 0.00001 0.00000 0.00397 0.00397 2.08713 R17 4.08542 0.00001 0.00000 0.04104 0.03737 4.12279 R18 6.26780 0.00000 0.00000 -0.18412 -0.18120 6.08660 R19 4.21473 0.00001 0.00000 -0.00679 -0.00292 4.21181 R20 2.66166 0.00000 0.00000 -0.00144 -0.00293 2.65873 R21 2.06537 0.00000 0.00000 0.00100 0.00100 2.06637 R22 2.81431 0.00001 0.00000 0.00742 0.00659 2.82090 R23 2.06530 0.00000 0.00000 0.00187 0.00264 2.06794 R24 2.81410 0.00002 0.00000 0.00549 0.00577 2.81987 R25 2.66258 0.00000 0.00000 -0.00265 -0.00152 2.66107 R26 2.30654 0.00000 0.00000 -0.00079 -0.00079 2.30575 R27 2.66250 0.00001 0.00000 0.00031 0.00073 2.66324 R28 2.30653 0.00000 0.00000 -0.00186 -0.00196 2.30457 A1 2.06332 -0.00001 0.00000 0.00343 0.00382 2.06714 A2 2.10015 0.00000 0.00000 -0.00660 -0.00675 2.09340 A3 1.72425 -0.00001 0.00000 -0.06804 -0.06957 1.65468 A4 2.10703 0.00000 0.00000 0.00450 0.00401 2.11104 A5 1.28268 0.00000 0.00000 0.06481 0.06370 1.34638 A6 1.55890 0.00001 0.00000 0.01078 0.01195 1.57085 A7 2.06327 0.00001 0.00000 -0.00373 -0.00654 2.05673 A8 2.10012 0.00000 0.00000 0.00422 0.00575 2.10588 A9 2.10718 -0.00001 0.00000 0.00051 0.00154 2.10872 A10 2.09324 0.00000 0.00000 -0.01160 -0.01160 2.08164 A11 2.09397 -0.00001 0.00000 -0.00773 -0.00796 2.08601 A12 1.68828 0.00001 0.00000 0.03513 0.03446 1.72274 A13 2.02902 0.00000 0.00000 0.00569 0.00610 2.03513 A14 1.65472 0.00000 0.00000 0.00249 -0.00022 1.65450 A15 1.71135 -0.00001 0.00000 -0.00326 -0.00175 1.70961 A16 1.98202 0.00000 0.00000 -0.00048 -0.00286 1.97915 A17 1.87550 0.00000 0.00000 -0.00287 -0.00245 1.87305 A18 1.92121 0.00000 0.00000 0.00310 0.00271 1.92392 A19 1.90385 0.00000 0.00000 -0.00132 -0.00015 1.90370 A20 1.91882 0.00000 0.00000 -0.00253 -0.00242 1.91640 A21 1.85774 0.00000 0.00000 0.00440 0.00573 1.86347 A22 1.98203 -0.00001 0.00000 -0.00074 -0.00570 1.97633 A23 1.90384 0.00000 0.00000 -0.00469 -0.00286 1.90098 A24 1.91883 0.00000 0.00000 -0.00007 0.00108 1.91991 A25 1.87548 0.00000 0.00000 0.00548 0.00826 1.88374 A26 1.92122 0.00001 0.00000 -0.00258 -0.00232 1.91890 A27 1.85775 0.00000 0.00000 0.00292 0.00215 1.85990 A28 2.09299 0.00000 0.00000 0.01622 0.01557 2.10856 A29 2.09385 0.00000 0.00000 0.00432 0.00481 2.09866 A30 1.68845 0.00000 0.00000 -0.03029 -0.03148 1.65697 A31 2.02903 0.00000 0.00000 -0.00861 -0.00834 2.02070 A32 1.65563 0.00000 0.00000 -0.01214 -0.01331 1.64232 A33 1.71120 0.00000 0.00000 0.01246 0.01335 1.72454 A34 1.54624 -0.00001 0.00000 0.01504 0.01219 1.55843 A35 1.74489 0.00001 0.00000 -0.04215 -0.04817 1.69672 A36 1.87759 0.00000 0.00000 -0.02013 -0.02462 1.85296 A37 1.54689 -0.00001 0.00000 -0.02501 -0.02333 1.52356 A38 1.74633 -0.00001 0.00000 0.05030 0.05045 1.79678 A39 2.20153 0.00001 0.00000 0.00670 0.00690 2.20842 A40 1.86743 -0.00001 0.00000 -0.00552 -0.00451 1.86292 A41 2.10312 0.00001 0.00000 -0.00065 -0.00062 2.10250 A42 1.87759 -0.00001 0.00000 0.01967 0.01592 1.89351 A43 1.54618 0.00001 0.00000 0.03028 0.03014 1.57632 A44 1.74569 0.00000 0.00000 -0.05888 -0.05690 1.68879 A45 2.20176 0.00000 0.00000 -0.00538 -0.00530 2.19646 A46 1.86754 0.00000 0.00000 0.00141 0.00072 1.86826 A47 2.10345 0.00000 0.00000 0.00507 0.00674 2.11019 A48 1.82616 -0.00001 0.00000 0.06490 0.05679 1.88296 A49 1.90269 0.00000 0.00000 0.00295 0.00257 1.90526 A50 2.35209 0.00000 0.00000 -0.00197 -0.00179 2.35030 A51 2.02836 0.00000 0.00000 -0.00091 -0.00073 2.02763 A52 1.18246 0.00001 0.00000 0.00146 -0.00041 1.18205 A53 1.64775 0.00000 0.00000 0.06582 0.06616 1.71391 A54 1.88437 -0.00001 0.00000 -0.06416 -0.06373 1.82063 A55 1.90269 0.00001 0.00000 0.00572 0.00474 1.90743 A56 2.35204 0.00000 0.00000 0.00114 -0.00043 2.35161 A57 2.02841 0.00000 0.00000 -0.00670 -0.00430 2.02411 A58 1.88437 0.00000 0.00000 -0.00438 -0.00461 1.87976 A59 1.19260 0.00001 0.00000 0.07268 0.07182 1.26442 D1 0.00029 0.00000 0.00000 -0.01779 -0.01694 -0.01665 D2 2.97317 0.00000 0.00000 -0.01108 -0.01173 2.96144 D3 -2.97215 0.00000 0.00000 -0.02706 -0.02464 -2.99679 D4 0.00073 0.00000 0.00000 -0.02036 -0.01943 -0.01870 D5 -1.32473 0.00000 0.00000 -0.05644 -0.05274 -1.37748 D6 1.64815 0.00000 0.00000 -0.04973 -0.04754 1.60061 D7 0.58754 0.00000 0.00000 -0.03132 -0.03335 0.55419 D8 -2.95420 0.00001 0.00000 0.00064 0.00102 -2.95318 D9 -1.15049 0.00001 0.00000 -0.00231 -0.00157 -1.15206 D10 -2.72390 0.00000 0.00000 -0.02313 -0.02665 -2.75055 D11 0.01755 0.00001 0.00000 0.00883 0.00772 0.02527 D12 1.82126 0.00001 0.00000 0.00589 0.00513 1.82639 D13 2.18023 0.00000 0.00000 -0.07754 -0.08113 2.09910 D14 -1.36151 0.00000 0.00000 -0.04558 -0.04675 -1.40827 D15 1.93049 0.00000 0.00000 -0.09777 -0.10126 1.82923 D16 -1.03768 0.00000 0.00000 -0.10714 -0.10910 -1.14679 D17 0.18871 0.00000 0.00000 -0.02450 -0.02716 0.16155 D18 1.31160 -0.00001 0.00000 0.10468 0.10313 1.41473 D19 -0.58657 -0.00001 0.00000 0.12529 0.12412 -0.46245 D20 -2.67042 -0.00001 0.00000 0.12262 0.12116 -2.54926 D21 -0.72956 0.00000 0.00000 0.08235 0.08308 -0.64649 D22 -2.62772 -0.00001 0.00000 0.10297 0.10406 -2.52366 D23 1.57161 0.00000 0.00000 0.10029 0.10110 1.67271 D24 -2.86656 0.00000 0.00000 0.09456 0.09355 -2.77301 D25 1.51846 -0.00001 0.00000 0.11517 0.11453 1.63300 D26 -0.56539 0.00000 0.00000 0.11250 0.11157 -0.45382 D27 -0.58744 0.00000 0.00000 -0.02641 -0.02476 -0.61219 D28 2.95331 0.00000 0.00000 0.01117 0.01007 2.96338 D29 1.14949 0.00000 0.00000 -0.00478 -0.00707 1.14242 D30 2.72358 0.00000 0.00000 -0.03351 -0.03040 2.69318 D31 -0.01886 0.00000 0.00000 0.00407 0.00443 -0.01443 D32 -1.82269 0.00000 0.00000 -0.01189 -0.01271 -1.83539 D33 0.56113 0.00001 0.00000 0.12415 0.12286 0.68399 D34 -1.54606 0.00001 0.00000 0.12810 0.12652 -1.41954 D35 2.72091 0.00001 0.00000 0.12285 0.11966 2.84058 D36 -2.96527 0.00000 0.00000 0.08512 0.08605 -2.87922 D37 1.21072 0.00000 0.00000 0.08907 0.08971 1.30044 D38 -0.80549 0.00000 0.00000 0.08382 0.08286 -0.72263 D39 -1.19490 0.00000 0.00000 0.08379 0.08510 -1.10980 D40 2.98110 0.00000 0.00000 0.08774 0.08876 3.06986 D41 0.96489 0.00000 0.00000 0.08249 0.08190 1.04679 D42 -1.00386 0.00000 0.00000 0.12287 0.12342 -0.88044 D43 3.05094 0.00000 0.00000 0.11288 0.11306 -3.11919 D44 0.94322 0.00000 0.00000 0.10644 0.10562 1.04884 D45 1.10697 0.00000 0.00000 0.11742 0.11763 1.22461 D46 -1.12141 0.00000 0.00000 0.10743 0.10728 -1.01413 D47 3.05405 0.00000 0.00000 0.10100 0.09984 -3.12930 D48 -3.12715 0.00000 0.00000 0.12320 0.12354 -3.00360 D49 0.92765 0.00000 0.00000 0.11322 0.11319 1.04084 D50 -1.18007 0.00000 0.00000 0.10678 0.10575 -1.07432 D51 0.00110 0.00000 0.00000 -0.15989 -0.15816 -0.15706 D52 -2.09003 0.00000 0.00000 -0.16309 -0.16294 -2.25297 D53 2.16220 0.00000 0.00000 -0.16386 -0.16450 1.99770 D54 2.09225 0.00000 0.00000 -0.16477 -0.16322 1.92903 D55 0.00112 0.00000 0.00000 -0.16797 -0.16800 -0.16688 D56 -2.02983 0.00000 0.00000 -0.16874 -0.16955 -2.19938 D57 -2.15998 -0.00001 0.00000 -0.16167 -0.15778 -2.31776 D58 2.03207 0.00000 0.00000 -0.16486 -0.16256 1.86951 D59 0.00112 0.00000 0.00000 -0.16564 -0.16411 -0.16299 D60 -0.58983 0.00000 0.00000 -0.11384 -0.11303 -0.70286 D61 1.60625 0.00000 0.00000 -0.11406 -0.11650 1.48976 D62 -2.61722 0.00000 0.00000 -0.11446 -0.11471 -2.73193 D63 -0.56273 0.00001 0.00000 0.12907 0.12931 -0.43342 D64 2.96466 0.00000 0.00000 0.09564 0.09377 3.05843 D65 1.19399 0.00000 0.00000 0.08948 0.08708 1.28107 D66 1.54444 0.00000 0.00000 0.12652 0.12785 1.67229 D67 -1.21136 0.00000 0.00000 0.09309 0.09231 -1.11905 D68 -2.98203 0.00000 0.00000 0.08693 0.08562 -2.89641 D69 -2.72253 0.00000 0.00000 0.13168 0.13379 -2.58874 D70 0.80486 0.00000 0.00000 0.09825 0.09825 0.90311 D71 -0.96581 0.00000 0.00000 0.09209 0.09156 -0.87425 D72 1.00432 -0.00001 0.00000 0.12117 0.11983 1.12416 D73 -3.05046 0.00000 0.00000 0.11448 0.11424 -2.93622 D74 -0.94289 0.00000 0.00000 0.11291 0.11259 -0.83030 D75 -1.10645 0.00000 0.00000 0.11205 0.11106 -0.99540 D76 1.12195 0.00000 0.00000 0.10535 0.10547 1.22741 D77 -3.05367 0.00001 0.00000 0.10379 0.10381 -2.94985 D78 3.12749 0.00000 0.00000 0.12122 0.12016 -3.03553 D79 -0.92729 0.00000 0.00000 0.11453 0.11457 -0.81272 D80 1.18028 0.00001 0.00000 0.11297 0.11292 1.29320 D81 -0.49872 0.00000 0.00000 0.08780 0.08937 -0.40935 D82 -0.35191 0.00000 0.00000 0.20168 0.20199 -0.14992 D83 -0.00019 0.00000 0.00000 -0.14746 -0.14732 -0.14751 D84 1.77143 0.00000 0.00000 -0.09393 -0.09671 1.67472 D85 -1.86285 0.00000 0.00000 -0.08979 -0.08994 -1.95279 D86 -1.77264 0.00000 0.00000 -0.10117 -0.09988 -1.87251 D87 -0.00101 0.00001 0.00000 -0.04765 -0.04927 -0.05028 D88 2.64789 0.00000 0.00000 -0.04351 -0.04249 2.60539 D89 1.86314 -0.00001 0.00000 -0.10140 -0.10271 1.76042 D90 -2.64842 -0.00001 0.00000 -0.04788 -0.05210 -2.70053 D91 0.00048 -0.00001 0.00000 -0.04374 -0.04533 -0.04486 D92 1.94911 0.00001 0.00000 0.04193 0.03915 1.98826 D93 -1.20301 0.00001 0.00000 0.06079 0.05945 -1.14356 D94 -1.52365 0.00000 0.00000 -0.02773 -0.02594 -1.54959 D95 -0.00601 0.00001 0.00000 0.04546 0.04718 0.04117 D96 3.12506 0.00001 0.00000 0.06432 0.06747 -3.09066 D97 2.07864 -0.00001 0.00000 -0.03056 -0.03123 2.04741 D98 -2.68691 0.00000 0.00000 0.04263 0.04189 -2.64502 D99 0.44415 0.00000 0.00000 0.06149 0.06219 0.50634 D100 -1.25757 0.00000 0.00000 -0.14592 -0.14728 -1.40485 D101 2.43682 0.00000 0.00000 -0.14910 -0.15275 2.28407 D102 -1.94970 0.00001 0.00000 0.03021 0.03451 -1.91519 D103 1.20201 0.00001 0.00000 0.02110 0.02290 1.22491 D104 0.00521 0.00001 0.00000 0.02850 0.02981 0.03501 D105 -3.12627 0.00000 0.00000 0.01939 0.01820 -3.10806 D106 2.68747 0.00000 0.00000 0.02890 0.03221 2.71967 D107 -0.44401 0.00000 0.00000 0.01978 0.02060 -0.42340 D108 -0.00897 0.00000 0.00000 0.00015 -0.00002 -0.00899 D109 3.12461 0.00000 0.00000 0.00735 0.00917 3.13378 D110 1.19554 0.00000 0.00000 -0.00383 -0.00709 1.18845 D111 0.00927 0.00000 0.00000 -0.02747 -0.02840 -0.01913 D112 -3.12399 0.00000 0.00000 -0.04243 -0.04445 3.11475 D113 0.19247 0.00000 0.00000 -0.03423 -0.03453 0.15794 D114 1.52190 0.00000 0.00000 -0.09249 -0.09560 1.42630 D115 -1.63079 0.00000 0.00000 -0.07255 -0.07425 -1.70504 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.318351 0.001800 NO RMS Displacement 0.083270 0.001200 NO Predicted change in Energy=-5.255436D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889219 0.476682 -0.035844 2 6 0 -0.553068 0.357900 -1.387122 3 6 0 0.516144 -0.455524 -1.717932 4 6 0 1.690691 -0.529497 -0.796355 5 6 0 1.305033 -0.531970 0.674091 6 6 0 -0.142100 -0.246568 0.903870 7 1 0 -1.812464 1.001655 0.257067 8 1 0 -1.210304 0.768508 -2.166223 9 1 0 -0.485490 -0.318646 1.951114 10 1 0 0.701714 -0.704767 -2.774146 11 1 0 1.903146 0.257060 1.209578 12 1 0 1.580705 -1.515467 1.142044 13 1 0 2.338115 0.368183 -1.005590 14 1 0 2.309660 -1.436285 -1.028557 15 6 0 -0.800606 -2.204095 0.200861 16 6 0 -0.307037 -2.335947 -1.110047 17 1 0 -0.356691 -2.621895 1.108642 18 1 0 0.619694 -2.841631 -1.398077 19 6 0 -1.485522 -2.315868 -2.025179 20 6 0 -2.279943 -2.038919 0.088644 21 8 0 -2.656783 -2.127546 -1.266469 22 8 0 -3.184625 -1.844319 0.882952 23 8 0 -1.636754 -2.421862 -3.231274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397518 0.000000 3 C 2.381905 1.383585 0.000000 4 C 2.871708 2.484137 1.494770 0.000000 5 C 2.517166 2.914276 2.519913 1.520182 0.000000 6 C 1.401549 2.404770 2.711234 2.515937 1.492798 7 H 1.101715 2.168837 3.383254 3.965630 3.499243 8 H 2.174114 1.098889 2.163294 3.460799 4.010679 9 H 2.177969 3.406773 3.805772 3.511241 2.209585 10 H 3.380116 2.151179 1.100975 2.218209 3.504881 11 H 3.065390 3.575753 3.316906 2.165081 1.125635 12 H 3.384760 3.802522 3.230515 2.177527 1.123495 13 H 3.371626 2.916266 2.122616 1.126395 2.167686 14 H 3.857168 3.397481 2.157273 1.122187 2.173953 15 C 2.692665 3.024364 2.910858 3.163113 2.730140 16 C 3.066550 2.719212 2.140827 2.711565 3.006036 17 H 3.345835 3.891860 3.666677 3.492694 2.705170 18 H 3.891490 3.407710 2.409676 2.618219 3.177752 19 C 3.480139 2.902692 2.749900 3.845707 4.272652 20 C 2.877127 3.302229 3.686320 4.339069 3.932645 21 O 3.379456 3.258468 3.614822 4.655674 4.691228 22 O 3.391183 4.114377 4.731706 5.321423 4.682191 23 O 4.378485 3.507469 3.285066 4.536712 5.241915 6 7 8 9 10 6 C 0.000000 7 H 2.183239 0.000000 8 H 3.405423 2.507845 0.000000 9 H 1.104460 2.524649 4.319690 0.000000 10 H 3.801285 4.291994 2.489160 4.887394 0.000000 11 H 2.128411 3.907359 4.620734 2.566495 4.270668 12 H 2.152879 4.316559 4.893966 2.521138 4.094680 13 H 3.189894 4.384392 3.754810 4.145670 2.637578 14 H 3.340782 4.958657 4.306453 4.235613 2.483483 15 C 2.181688 3.362120 3.821950 2.591834 3.654533 16 C 2.906642 3.908312 3.401329 3.670431 2.539203 17 H 2.393774 3.996820 4.790431 2.455872 4.457761 18 H 3.551569 4.840015 4.119714 4.336355 2.542928 19 C 3.829636 4.039987 3.099841 4.560688 2.817907 20 C 2.906456 3.080908 3.756354 3.106155 4.343478 21 O 3.817339 3.581332 3.359909 4.282462 3.946756 22 O 3.436598 3.220890 4.474626 3.279327 5.456791 23 O 4.905639 4.890793 3.390376 5.710172 2.936973 11 12 13 14 15 11 H 0.000000 12 H 1.802881 0.000000 13 H 2.260203 2.955357 0.000000 14 H 2.835827 2.291103 1.804838 0.000000 15 C 3.792766 2.651543 4.233640 3.431436 0.000000 16 C 4.121803 3.051012 3.784185 2.768237 1.406938 17 H 3.661343 2.231322 4.546704 3.617003 1.093474 18 H 4.248412 3.022329 3.661956 2.228796 2.231660 19 C 5.344781 4.480368 4.781620 4.021235 2.331707 20 C 4.901658 4.035872 5.321461 4.761907 1.492754 21 O 5.710526 4.912421 5.589787 5.019960 2.367342 22 O 5.514336 4.783685 6.241988 5.831597 2.505640 23 O 6.279226 5.504498 5.342059 4.625743 3.539225 16 17 18 19 20 16 C 0.000000 17 H 2.237591 0.000000 18 H 1.094307 2.699120 0.000000 19 C 1.492212 3.344959 2.258676 0.000000 20 C 2.327541 2.253699 3.355977 2.275094 0.000000 21 O 2.364150 3.343046 3.355970 1.408175 1.409324 22 O 3.534722 2.941560 4.546490 3.400961 1.219526 23 O 2.505021 4.529177 2.937409 1.220151 3.403261 21 22 23 21 O 0.000000 22 O 2.231333 0.000000 23 O 2.233279 4.433544 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 -0.894072 0.842137 1.369443 2 6 0 -0.781942 -0.545505 1.491651 3 6 0 -1.197435 -1.323729 0.425798 4 6 0 -2.372874 -0.883641 -0.385990 5 6 0 -2.413973 0.617167 -0.624401 6 6 0 -1.399447 1.368091 0.172653 7 1 0 -0.450512 1.499182 2.134506 8 1 0 -0.239039 -0.991550 2.336551 9 1 0 -1.336890 2.452220 -0.028802 10 1 0 -0.968871 -2.400696 0.418851 11 1 0 -3.432494 1.003895 -0.341363 12 1 0 -2.280739 0.836323 -1.718229 13 1 0 -3.300829 -1.193191 0.172439 14 1 0 -2.390536 -1.425288 -1.368644 15 6 0 0.281548 0.703701 -1.049068 16 6 0 0.258319 -0.702652 -1.015793 17 1 0 -0.111294 1.342569 -1.844812 18 1 0 -0.198785 -1.354011 -1.766989 19 6 0 1.461760 -1.141971 -0.250662 20 6 0 1.466596 1.133117 -0.249333 21 8 0 2.161544 -0.006885 0.201927 22 8 0 1.931424 2.209526 0.086111 23 8 0 1.939420 -2.223860 0.049549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2589275 0.8615885 0.6543330 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 468.9787434880 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999650 0.025072 -0.001188 -0.008304 Ang= 3.03 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) = -0.504452264489E-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 0.004341779 -0.003259483 0.008010171 2 6 -0.007207599 0.005385621 0.005420596 3 6 0.012832387 -0.004799881 -0.002421133 4 6 -0.000247889 -0.000875759 -0.002589816 5 6 -0.003067716 0.001597161 0.000482562 6 6 -0.005560503 0.003257441 -0.006458211 7 1 0.000927624 -0.000973649 0.000839206 8 1 -0.001406039 0.000636287 -0.000401044 9 1 -0.000238809 0.000531341 -0.002196361 10 1 0.001340742 -0.001068953 -0.001224622 11 1 -0.000366784 -0.000021601 0.000399979 12 1 -0.000180988 0.000636512 0.000145104 13 1 0.000017107 -0.000419757 -0.000338706 14 1 0.000058934 0.000315996 -0.000276277 15 6 -0.001608481 0.001166996 0.000749281 16 6 -0.002681743 -0.002332780 -0.002515692 17 1 -0.000364446 0.000452560 -0.000469962 18 1 -0.001135863 0.000201355 -0.000230363 19 6 0.001530629 0.000221711 0.000885615 20 6 0.002115870 0.000532894 0.000424236 21 8 0.002236104 -0.000051484 0.001137011 22 8 -0.001524272 -0.000719405 0.001931929 23 8 0.000189958 -0.000413124 -0.001303503 ------------------------------------------------------------------- Cartesian Forces: Max 0.012832387 RMS 0.002860794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010526801 RMS 0.001313276 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 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 --- -0.04894 0.00064 0.00227 0.00584 0.00811 Eigenvalues --- 0.01090 0.01668 0.02141 0.02688 0.02775 Eigenvalues --- 0.02923 0.03080 0.03162 0.03477 0.03678 Eigenvalues --- 0.03916 0.04279 0.04463 0.04938 0.05210 Eigenvalues --- 0.05404 0.05806 0.06009 0.06492 0.06971 Eigenvalues --- 0.07218 0.07374 0.08104 0.08656 0.08792 Eigenvalues --- 0.09971 0.10480 0.10493 0.11116 0.12597 Eigenvalues --- 0.12917 0.14814 0.15710 0.18465 0.22640 Eigenvalues --- 0.24061 0.25043 0.27074 0.30287 0.31250 Eigenvalues --- 0.31331 0.31449 0.31523 0.32296 0.32367 Eigenvalues --- 0.32695 0.32731 0.33326 0.34019 0.34049 Eigenvalues --- 0.34459 0.36353 0.41543 0.41800 0.48684 Eigenvalues --- 0.61706 0.88874 1.003471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R9 R4 D107 D88 1 0.49436 0.44575 0.20508 0.18047 0.16413 D90 D97 D106 D98 D66 1 -0.15561 -0.14876 0.12829 -0.12828 0.11404 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02736 0.06683 0.00037 -0.04894 2 R2 0.04523 -0.10362 -0.00059 0.00064 3 R3 -0.00517 -0.00172 0.00068 0.00227 4 R4 0.19776 0.20508 0.00065 0.00584 5 R5 0.04913 -0.10237 0.00026 0.00811 6 R6 -0.00201 -0.00123 0.00086 0.01090 7 R7 0.01265 -0.02841 -0.00051 0.01668 8 R8 0.00628 -0.00455 0.00013 0.02141 9 R9 -0.21832 0.44575 0.00001 0.02688 10 R10 0.00363 -0.00799 -0.00016 0.02775 11 R11 -0.00211 -0.00400 0.00034 0.02923 12 R12 0.00018 0.00221 -0.00006 0.03080 13 R13 0.02132 -0.03105 0.00009 0.03162 14 R14 -0.00235 -0.00190 -0.00053 0.03477 15 R15 -0.00152 -0.00181 0.00028 0.03678 16 R16 0.00556 -0.00798 0.00028 0.03916 17 R17 -0.25146 0.49436 0.00057 0.04279 18 R18 0.47020 0.01209 0.00052 0.04463 19 R19 0.16568 0.04155 -0.00017 0.04938 20 R20 0.05980 -0.07866 -0.00023 0.05210 21 R21 0.01195 -0.00493 -0.00111 0.05404 22 R22 0.00345 -0.00657 -0.00076 0.05806 23 R23 0.00738 -0.00732 0.00041 0.06009 24 R24 0.00212 0.01099 0.00001 0.06492 25 R25 0.00000 0.01978 0.00064 0.06971 26 R26 0.00115 0.00946 -0.00067 0.07218 27 R27 -0.00117 0.02074 -0.00065 0.07374 28 R28 -0.00115 0.00991 0.00199 0.08104 29 A1 -0.01594 0.02260 0.00067 0.08656 30 A2 0.03480 -0.02179 0.00013 0.08792 31 A3 0.01402 -0.01964 -0.00141 0.09971 32 A4 -0.01664 -0.00204 -0.00017 0.10480 33 A5 -0.09092 0.06409 0.00006 0.10493 34 A6 0.08374 -0.04874 0.00063 0.11116 35 A7 -0.01579 0.01958 0.00013 0.12597 36 A8 0.02318 -0.02274 0.00172 0.12917 37 A9 -0.00459 0.00343 -0.00119 0.14814 38 A10 -0.04031 0.01906 -0.00120 0.15710 39 A11 -0.01521 0.02349 0.00338 0.18465 40 A12 0.05150 -0.03998 -0.00050 0.22640 41 A13 -0.00291 0.01438 0.00175 0.24061 42 A14 0.05287 -0.03533 0.00048 0.25043 43 A15 0.03370 -0.05947 -0.00053 0.27074 44 A16 -0.02038 0.01792 0.00068 0.30287 45 A17 0.00821 -0.00820 0.00540 0.31250 46 A18 -0.00303 0.01312 -0.00345 0.31331 47 A19 0.00241 -0.00444 0.00087 0.31449 48 A20 0.01426 -0.02239 -0.00412 0.31523 49 A21 -0.00052 0.00346 -0.00073 0.32296 50 A22 -0.00963 0.02044 -0.00238 0.32367 51 A23 0.00080 0.00355 0.00034 0.32695 52 A24 0.00452 -0.00301 -0.00222 0.32731 53 A25 0.00403 -0.00682 0.00204 0.33326 54 A26 -0.00279 0.00641 -0.00461 0.34019 55 A27 0.00391 -0.02340 0.00651 0.34049 56 A28 -0.03492 0.00787 -0.01059 0.34459 57 A29 -0.01404 0.02919 -0.00610 0.36353 58 A30 0.07367 -0.03919 -0.00309 0.41543 59 A31 0.00105 0.01501 0.00294 0.41800 60 A32 0.05038 -0.04379 -0.00059 0.48684 61 A33 0.00973 -0.06545 0.00027 0.61706 62 A34 -0.07909 0.05297 0.00207 0.88874 63 A35 -0.05951 0.05406 0.00175 1.00347 64 A36 -0.01163 -0.02511 0.000001000.00000 65 A37 0.07982 -0.06924 0.000001000.00000 66 A38 0.08205 -0.05128 0.000001000.00000 67 A39 -0.03986 0.02717 0.000001000.00000 68 A40 -0.00877 0.02968 0.000001000.00000 69 A41 -0.02668 0.01568 0.000001000.00000 70 A42 0.02008 -0.01100 0.000001000.00000 71 A43 0.05844 -0.08622 0.000001000.00000 72 A44 0.07452 -0.05598 0.000001000.00000 73 A45 -0.04801 0.04770 0.000001000.00000 74 A46 -0.00962 0.00650 0.000001000.00000 75 A47 -0.01681 0.02274 0.000001000.00000 76 A48 -0.04554 0.05739 0.000001000.00000 77 A49 0.00582 -0.01002 0.000001000.00000 78 A50 0.00260 0.01360 0.000001000.00000 79 A51 -0.00841 -0.00353 0.000001000.00000 80 A52 -0.07209 0.03682 0.000001000.00000 81 A53 0.02104 0.00071 0.000001000.00000 82 A54 0.05383 -0.04341 0.000001000.00000 83 A55 0.00503 -0.01761 0.000001000.00000 84 A56 0.00392 0.03062 0.000001000.00000 85 A57 -0.00893 -0.01315 0.000001000.00000 86 A58 0.00781 -0.00833 0.000001000.00000 87 A59 -0.03905 0.03663 0.000001000.00000 88 D1 -0.00940 -0.01041 0.000001000.00000 89 D2 0.00919 -0.00811 0.000001000.00000 90 D3 -0.02309 -0.00177 0.000001000.00000 91 D4 -0.00450 0.00053 0.000001000.00000 92 D5 0.08605 -0.07213 0.000001000.00000 93 D6 0.10464 -0.06983 0.000001000.00000 94 D7 0.13122 -0.10093 0.000001000.00000 95 D8 -0.02129 0.06819 0.000001000.00000 96 D9 0.03263 -0.02668 0.000001000.00000 97 D10 0.14999 -0.11153 0.000001000.00000 98 D11 -0.00251 0.05758 0.000001000.00000 99 D12 0.05140 -0.03728 0.000001000.00000 100 D13 0.10159 -0.09415 0.000001000.00000 101 D14 -0.05092 0.07497 0.000001000.00000 102 D15 0.03847 -0.04898 0.000001000.00000 103 D16 0.02420 -0.04236 0.000001000.00000 104 D17 -0.02814 0.00314 0.000001000.00000 105 D18 0.00708 -0.02149 0.000001000.00000 106 D19 0.01128 -0.00298 0.000001000.00000 107 D20 -0.00370 0.02440 0.000001000.00000 108 D21 0.02402 -0.04718 0.000001000.00000 109 D22 0.02822 -0.02867 0.000001000.00000 110 D23 0.01324 -0.00129 0.000001000.00000 111 D24 0.05087 -0.04908 0.000001000.00000 112 D25 0.05507 -0.03057 0.000001000.00000 113 D26 0.04009 -0.00318 0.000001000.00000 114 D27 -0.12588 0.11066 0.000001000.00000 115 D28 0.02417 -0.03835 0.000001000.00000 116 D29 -0.04339 0.05015 0.000001000.00000 117 D30 -0.14723 0.11092 0.000001000.00000 118 D31 0.00282 -0.03808 0.000001000.00000 119 D32 -0.06474 0.05042 0.000001000.00000 120 D33 0.13602 -0.10286 0.000001000.00000 121 D34 0.13994 -0.10273 0.000001000.00000 122 D35 0.13754 -0.10914 0.000001000.00000 123 D36 -0.01240 0.04407 0.000001000.00000 124 D37 -0.00848 0.04420 0.000001000.00000 125 D38 -0.01088 0.03779 0.000001000.00000 126 D39 0.05317 -0.03933 0.000001000.00000 127 D40 0.05709 -0.03920 0.000001000.00000 128 D41 0.05469 -0.04561 0.000001000.00000 129 D42 0.00093 0.00818 0.000001000.00000 130 D43 0.02262 -0.00366 0.000001000.00000 131 D44 0.02548 -0.01002 0.000001000.00000 132 D45 -0.01883 0.01224 0.000001000.00000 133 D46 0.00285 0.00039 0.000001000.00000 134 D47 0.00571 -0.00596 0.000001000.00000 135 D48 -0.00547 0.00981 0.000001000.00000 136 D49 0.01622 -0.00203 0.000001000.00000 137 D50 0.01908 -0.00839 0.000001000.00000 138 D51 -0.01854 -0.00304 0.000001000.00000 139 D52 -0.01798 -0.01007 0.000001000.00000 140 D53 -0.02570 0.01776 0.000001000.00000 141 D54 -0.01957 -0.00498 0.000001000.00000 142 D55 -0.01902 -0.01200 0.000001000.00000 143 D56 -0.02674 0.01583 0.000001000.00000 144 D57 -0.01071 -0.01609 0.000001000.00000 145 D58 -0.01015 -0.02311 0.000001000.00000 146 D59 -0.01787 0.00472 0.000001000.00000 147 D60 -0.00603 -0.01213 0.000001000.00000 148 D61 -0.02410 0.00413 0.000001000.00000 149 D62 -0.01391 -0.01115 0.000001000.00000 150 D63 -0.10985 0.10140 0.000001000.00000 151 D64 0.03878 -0.06347 0.000001000.00000 152 D65 0.00205 0.02975 0.000001000.00000 153 D66 -0.11213 0.11404 0.000001000.00000 154 D67 0.03650 -0.05082 0.000001000.00000 155 D68 -0.00023 0.04240 0.000001000.00000 156 D69 -0.10672 0.08579 0.000001000.00000 157 D70 0.04191 -0.07908 0.000001000.00000 158 D71 0.00518 0.01414 0.000001000.00000 159 D72 -0.02495 0.00840 0.000001000.00000 160 D73 -0.04260 0.01022 0.000001000.00000 161 D74 -0.04430 0.00562 0.000001000.00000 162 D75 -0.00696 0.01215 0.000001000.00000 163 D76 -0.02461 0.01396 0.000001000.00000 164 D77 -0.02631 0.00936 0.000001000.00000 165 D78 -0.02017 0.01638 0.000001000.00000 166 D79 -0.03782 0.01819 0.000001000.00000 167 D80 -0.03951 0.01359 0.000001000.00000 168 D81 0.05357 -0.01783 0.000001000.00000 169 D82 0.08352 -0.08426 0.000001000.00000 170 D83 0.01027 -0.00008 0.000001000.00000 171 D84 0.07997 -0.09972 0.000001000.00000 172 D85 -0.07756 0.06458 0.000001000.00000 173 D86 -0.06875 0.09947 0.000001000.00000 174 D87 0.00095 -0.00017 0.000001000.00000 175 D88 -0.15658 0.16413 0.000001000.00000 176 D89 0.09389 -0.05598 0.000001000.00000 177 D90 0.16359 -0.15561 0.000001000.00000 178 D91 0.00606 0.00869 0.000001000.00000 179 D92 0.01580 -0.01885 0.000001000.00000 180 D93 0.01330 0.00119 0.000001000.00000 181 D94 0.00072 -0.00116 0.000001000.00000 182 D95 -0.00210 0.01932 0.000001000.00000 183 D96 -0.00460 0.03936 0.000001000.00000 184 D97 0.15635 -0.14876 0.000001000.00000 185 D98 0.15353 -0.12828 0.000001000.00000 186 D99 0.15103 -0.10825 0.000001000.00000 187 D100 -0.09402 0.07525 0.000001000.00000 188 D101 0.08340 -0.10724 0.000001000.00000 189 D102 -0.05531 -0.00356 0.000001000.00000 190 D103 -0.04881 0.04861 0.000001000.00000 191 D104 -0.00801 -0.03489 0.000001000.00000 192 D105 -0.00151 0.01729 0.000001000.00000 193 D106 -0.16675 0.12829 0.000001000.00000 194 D107 -0.16025 0.18047 0.000001000.00000 195 D108 0.00636 0.04684 0.000001000.00000 196 D109 0.00120 0.00547 0.000001000.00000 197 D110 -0.07282 -0.00132 0.000001000.00000 198 D111 -0.00326 -0.04020 0.000001000.00000 199 D112 -0.00122 -0.05574 0.000001000.00000 200 D113 -0.02382 -0.00125 0.000001000.00000 201 D114 -0.07393 0.00772 0.000001000.00000 202 D115 -0.07661 0.02875 0.000001000.00000 RFO step: Lambda0=2.852482839D-06 Lambda=-1.59275267D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02629918 RMS(Int)= 0.00041399 Iteration 2 RMS(Cart)= 0.00046789 RMS(Int)= 0.00016624 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64093 0.00031 0.00000 0.00006 0.00003 2.64095 R2 2.64854 -0.00919 0.00000 -0.02427 -0.02416 2.62438 R3 2.08194 -0.00084 0.00000 -0.00243 -0.00243 2.07951 R4 5.43698 -0.00050 0.00000 0.03633 0.03622 5.47320 R5 2.61460 0.01053 0.00000 0.02793 0.02800 2.64259 R6 2.07660 0.00136 0.00000 0.00368 0.00368 2.08028 R7 2.82471 -0.00390 0.00000 -0.00956 -0.00957 2.81513 R8 2.08054 0.00164 0.00000 0.00391 0.00391 2.08445 R9 4.04558 0.00059 0.00000 0.03181 0.03172 4.07730 R10 2.87273 0.00197 0.00000 0.00709 0.00704 2.87977 R11 2.12858 -0.00026 0.00000 -0.00028 -0.00028 2.12829 R12 2.12063 -0.00021 0.00000 -0.00025 -0.00021 2.12041 R13 2.82098 -0.00093 0.00000 -0.00438 -0.00440 2.81658 R14 2.12714 -0.00002 0.00000 0.00039 0.00039 2.12753 R15 2.12310 -0.00054 0.00000 -0.00161 -0.00161 2.12149 R16 2.08713 -0.00204 0.00000 -0.00535 -0.00535 2.08178 R17 4.12279 0.00036 0.00000 -0.02894 -0.02902 4.09378 R18 6.08660 -0.00024 0.00000 0.12179 0.12175 6.20835 R19 4.21181 0.00083 0.00000 0.01724 0.01738 4.22920 R20 2.65873 0.00188 0.00000 0.00476 0.00472 2.66345 R21 2.06637 -0.00071 0.00000 -0.00143 -0.00143 2.06493 R22 2.82090 -0.00302 0.00000 -0.00756 -0.00764 2.81326 R23 2.06794 -0.00057 0.00000 -0.00291 -0.00285 2.06509 R24 2.81987 -0.00184 0.00000 -0.00862 -0.00861 2.81127 R25 2.66107 0.00113 0.00000 0.00108 0.00122 2.66229 R26 2.30575 0.00130 0.00000 0.00122 0.00122 2.30697 R27 2.66324 -0.00023 0.00000 -0.00069 -0.00061 2.66262 R28 2.30457 0.00223 0.00000 0.00193 0.00207 2.30664 A1 2.06714 0.00072 0.00000 -0.00337 -0.00331 2.06383 A2 2.09340 -0.00020 0.00000 0.00850 0.00841 2.10181 A3 1.65468 0.00013 0.00000 0.02433 0.02413 1.67881 A4 2.11104 -0.00051 0.00000 -0.00652 -0.00653 2.10452 A5 1.34638 -0.00034 0.00000 -0.02819 -0.02824 1.31815 A6 1.57085 0.00021 0.00000 -0.00546 -0.00542 1.56543 A7 2.05673 -0.00043 0.00000 0.00448 0.00425 2.06098 A8 2.10588 -0.00064 0.00000 -0.00647 -0.00635 2.09953 A9 2.10872 0.00103 0.00000 0.00102 0.00110 2.10982 A10 2.08164 -0.00165 0.00000 -0.00235 -0.00238 2.07927 A11 2.08601 0.00189 0.00000 0.01048 0.01040 2.09641 A12 1.72274 -0.00158 0.00000 -0.01620 -0.01621 1.70653 A13 2.03513 0.00000 0.00000 -0.00149 -0.00147 2.03365 A14 1.65450 0.00110 0.00000 0.00190 0.00162 1.65612 A15 1.70961 -0.00009 0.00000 -0.00134 -0.00113 1.70848 A16 1.97915 -0.00170 0.00000 -0.00370 -0.00388 1.97527 A17 1.87305 0.00049 0.00000 -0.00044 -0.00050 1.87256 A18 1.92392 -0.00012 0.00000 -0.00026 -0.00015 1.92377 A19 1.90370 0.00027 0.00000 0.00038 0.00062 1.90432 A20 1.91640 0.00137 0.00000 0.00785 0.00769 1.92409 A21 1.86347 -0.00025 0.00000 -0.00413 -0.00407 1.85940 A22 1.97633 0.00226 0.00000 0.00834 0.00797 1.98430 A23 1.90098 0.00012 0.00000 0.00350 0.00371 1.90469 A24 1.91991 -0.00088 0.00000 -0.00125 -0.00122 1.91868 A25 1.88374 -0.00112 0.00000 -0.00494 -0.00477 1.87897 A26 1.91890 -0.00071 0.00000 -0.00310 -0.00308 1.91582 A27 1.85990 0.00024 0.00000 -0.00324 -0.00331 1.85659 A28 2.10856 0.00076 0.00000 -0.00369 -0.00403 2.10453 A29 2.09866 -0.00111 0.00000 -0.00772 -0.00763 2.09103 A30 1.65697 0.00186 0.00000 0.02259 0.02260 1.67957 A31 2.02070 0.00020 0.00000 0.00354 0.00352 2.02422 A32 1.64232 -0.00105 0.00000 0.00672 0.00661 1.64892 A33 1.72454 -0.00041 0.00000 -0.00765 -0.00752 1.71702 A34 1.55843 0.00032 0.00000 -0.00218 -0.00245 1.55597 A35 1.69672 -0.00031 0.00000 0.00773 0.00732 1.70404 A36 1.85296 0.00007 0.00000 0.00815 0.00761 1.86057 A37 1.52356 0.00109 0.00000 0.00968 0.00992 1.53348 A38 1.79678 -0.00096 0.00000 -0.00782 -0.00766 1.78911 A39 2.20842 -0.00063 0.00000 -0.00328 -0.00325 2.20517 A40 1.86292 0.00125 0.00000 0.00362 0.00368 1.86659 A41 2.10250 -0.00089 0.00000 -0.00633 -0.00643 2.09608 A42 1.89351 -0.00002 0.00000 -0.00314 -0.00353 1.88998 A43 1.57632 -0.00104 0.00000 -0.01620 -0.01619 1.56014 A44 1.68879 0.00112 0.00000 0.02043 0.02063 1.70942 A45 2.19646 0.00031 0.00000 0.00111 0.00113 2.19759 A46 1.86826 -0.00043 0.00000 0.00120 0.00107 1.86933 A47 2.11019 0.00019 0.00000 -0.00139 -0.00120 2.10899 A48 1.88296 0.00023 0.00000 -0.00696 -0.00745 1.87551 A49 1.90526 -0.00095 0.00000 -0.00472 -0.00481 1.90045 A50 2.35030 0.00003 0.00000 0.00137 0.00140 2.35169 A51 2.02763 0.00091 0.00000 0.00336 0.00339 2.03102 A52 1.18205 -0.00009 0.00000 -0.00747 -0.00770 1.17435 A53 1.71391 0.00039 0.00000 -0.02677 -0.02675 1.68717 A54 1.82063 -0.00035 0.00000 0.03957 0.03969 1.86032 A55 1.90743 -0.00108 0.00000 -0.00588 -0.00616 1.90126 A56 2.35161 -0.00003 0.00000 0.00099 0.00078 2.35239 A57 2.02411 0.00111 0.00000 0.00503 0.00538 2.02950 A58 1.87976 0.00123 0.00000 0.00703 0.00701 1.88677 A59 1.26442 -0.00014 0.00000 -0.03940 -0.03936 1.22506 D1 -0.01665 -0.00001 0.00000 -0.00138 -0.00136 -0.01801 D2 2.96144 -0.00022 0.00000 -0.00784 -0.00790 2.95354 D3 -2.99679 0.00004 0.00000 0.00879 0.00891 -2.98789 D4 -0.01870 -0.00017 0.00000 0.00233 0.00237 -0.01634 D5 -1.37748 0.00033 0.00000 0.01755 0.01784 -1.35964 D6 1.60061 0.00012 0.00000 0.01108 0.01130 1.61192 D7 0.55419 0.00005 0.00000 0.02087 0.02068 0.57487 D8 -2.95318 -0.00040 0.00000 -0.00351 -0.00350 -2.95668 D9 -1.15206 0.00001 0.00000 -0.00028 -0.00023 -1.15229 D10 -2.75055 0.00003 0.00000 0.01203 0.01184 -2.73871 D11 0.02527 -0.00042 0.00000 -0.01234 -0.01234 0.01292 D12 1.82639 0.00000 0.00000 -0.00912 -0.00908 1.81731 D13 2.09910 -0.00016 0.00000 0.03454 0.03425 2.13335 D14 -1.40827 -0.00061 0.00000 0.01017 0.01007 -1.39820 D15 1.82923 0.00037 0.00000 0.03139 0.03088 1.86011 D16 -1.14679 0.00031 0.00000 0.04148 0.04104 -1.10574 D17 0.16155 0.00011 0.00000 0.00596 0.00558 0.16714 D18 1.41473 0.00029 0.00000 -0.02985 -0.03003 1.38469 D19 -0.46245 0.00160 0.00000 -0.03362 -0.03383 -0.49628 D20 -2.54926 0.00037 0.00000 -0.04128 -0.04140 -2.59066 D21 -0.64649 -0.00043 0.00000 -0.02194 -0.02177 -0.66826 D22 -2.52366 0.00089 0.00000 -0.02571 -0.02557 -2.54923 D23 1.67271 -0.00034 0.00000 -0.03337 -0.03313 1.63958 D24 -2.77301 0.00011 0.00000 -0.02066 -0.02089 -2.79390 D25 1.63300 0.00143 0.00000 -0.02442 -0.02469 1.60831 D26 -0.45382 0.00019 0.00000 -0.03209 -0.03225 -0.48607 D27 -0.61219 -0.00008 0.00000 0.00646 0.00658 -0.60561 D28 2.96338 -0.00069 0.00000 -0.01013 -0.01021 2.95317 D29 1.14242 -0.00017 0.00000 -0.00161 -0.00174 1.14068 D30 2.69318 0.00028 0.00000 0.01367 0.01389 2.70707 D31 -0.01443 -0.00032 0.00000 -0.00292 -0.00290 -0.01733 D32 -1.83539 0.00020 0.00000 0.00560 0.00557 -1.82983 D33 0.68399 -0.00166 0.00000 -0.03701 -0.03689 0.64710 D34 -1.41954 -0.00129 0.00000 -0.03491 -0.03494 -1.45448 D35 2.84058 -0.00120 0.00000 -0.02962 -0.02976 2.81082 D36 -2.87922 -0.00060 0.00000 -0.01796 -0.01777 -2.89699 D37 1.30044 -0.00022 0.00000 -0.01585 -0.01583 1.28461 D38 -0.72263 -0.00014 0.00000 -0.01057 -0.01064 -0.73327 D39 -1.10980 -0.00011 0.00000 -0.01875 -0.01848 -1.12828 D40 3.06986 0.00026 0.00000 -0.01664 -0.01653 3.05332 D41 1.04679 0.00035 0.00000 -0.01136 -0.01135 1.03544 D42 -0.88044 0.00107 0.00000 -0.03226 -0.03216 -0.91260 D43 -3.11919 0.00119 0.00000 -0.02564 -0.02567 3.13833 D44 1.04884 0.00106 0.00000 -0.02354 -0.02359 1.02525 D45 1.22461 -0.00068 0.00000 -0.03729 -0.03722 1.18738 D46 -1.01413 -0.00056 0.00000 -0.03068 -0.03073 -1.04487 D47 -3.12930 -0.00070 0.00000 -0.02857 -0.02865 3.12524 D48 -3.00360 -0.00047 0.00000 -0.03865 -0.03859 -3.04219 D49 1.04084 -0.00035 0.00000 -0.03204 -0.03210 1.00874 D50 -1.07432 -0.00049 0.00000 -0.02994 -0.03002 -1.10434 D51 -0.15706 -0.00005 0.00000 0.04608 0.04625 -0.11082 D52 -2.25297 -0.00017 0.00000 0.04452 0.04452 -2.20846 D53 1.99770 -0.00002 0.00000 0.04710 0.04705 2.04476 D54 1.92903 -0.00033 0.00000 0.04341 0.04356 1.97260 D55 -0.16688 -0.00045 0.00000 0.04185 0.04183 -0.12504 D56 -2.19938 -0.00030 0.00000 0.04444 0.04437 -2.15501 D57 -2.31776 0.00030 0.00000 0.04311 0.04340 -2.27436 D58 1.86951 0.00018 0.00000 0.04155 0.04167 1.91118 D59 -0.16299 0.00033 0.00000 0.04414 0.04421 -0.11879 D60 -0.70286 0.00006 0.00000 0.02165 0.02151 -0.68135 D61 1.48976 -0.00123 0.00000 0.02232 0.02192 1.51168 D62 -2.73193 -0.00031 0.00000 0.02461 0.02444 -2.70749 D63 -0.43342 -0.00140 0.00000 -0.04847 -0.04861 -0.48203 D64 3.05843 -0.00071 0.00000 -0.02296 -0.02315 3.03528 D65 1.28107 0.00026 0.00000 -0.01839 -0.01868 1.26239 D66 1.67229 -0.00061 0.00000 -0.04223 -0.04222 1.63008 D67 -1.11905 0.00009 0.00000 -0.01671 -0.01676 -1.13580 D68 -2.89641 0.00106 0.00000 -0.01214 -0.01229 -2.90870 D69 -2.58874 -0.00133 0.00000 -0.05051 -0.05042 -2.63916 D70 0.90311 -0.00064 0.00000 -0.02499 -0.02496 0.87815 D71 -0.87425 0.00033 0.00000 -0.02042 -0.02049 -0.89475 D72 1.12416 0.00079 0.00000 -0.03280 -0.03301 1.09114 D73 -2.93622 0.00050 0.00000 -0.03175 -0.03179 -2.96801 D74 -0.83030 -0.00023 0.00000 -0.03659 -0.03670 -0.86699 D75 -0.99540 -0.00009 0.00000 -0.03312 -0.03332 -1.02872 D76 1.22741 -0.00038 0.00000 -0.03207 -0.03210 1.19531 D77 -2.94985 -0.00110 0.00000 -0.03691 -0.03700 -2.98686 D78 -3.03553 0.00000 0.00000 -0.03694 -0.03709 -3.07262 D79 -0.81272 -0.00029 0.00000 -0.03590 -0.03587 -0.84859 D80 1.29320 -0.00102 0.00000 -0.04074 -0.04077 1.25242 D81 -0.40935 0.00014 0.00000 -0.02380 -0.02361 -0.43296 D82 -0.14992 -0.00054 0.00000 -0.05114 -0.05121 -0.20113 D83 -0.14751 0.00213 0.00000 0.04848 0.04853 -0.09898 D84 1.67472 0.00088 0.00000 0.02470 0.02453 1.69925 D85 -1.95279 0.00106 0.00000 0.02622 0.02624 -1.92655 D86 -1.87251 0.00089 0.00000 0.03067 0.03082 -1.84170 D87 -0.05028 -0.00035 0.00000 0.00689 0.00682 -0.04346 D88 2.60539 -0.00018 0.00000 0.00840 0.00853 2.61392 D89 1.76042 0.00160 0.00000 0.04462 0.04466 1.80508 D90 -2.70053 0.00035 0.00000 0.02084 0.02066 -2.67987 D91 -0.04486 0.00053 0.00000 0.02236 0.02237 -0.02249 D92 1.98826 -0.00053 0.00000 -0.02267 -0.02306 1.96520 D93 -1.14356 -0.00078 0.00000 -0.04257 -0.04291 -1.18648 D94 -1.54959 -0.00152 0.00000 0.00075 0.00086 -1.54873 D95 0.04117 -0.00068 0.00000 -0.02978 -0.02963 0.01154 D96 -3.09066 -0.00092 0.00000 -0.04967 -0.04948 -3.14013 D97 2.04741 -0.00091 0.00000 0.01289 0.01284 2.06025 D98 -2.64502 -0.00006 0.00000 -0.01764 -0.01765 -2.66267 D99 0.50634 -0.00030 0.00000 -0.03753 -0.03750 0.46884 D100 -1.40485 0.00031 0.00000 0.04309 0.04309 -1.36176 D101 2.28407 0.00025 0.00000 0.04061 0.04048 2.32455 D102 -1.91519 -0.00062 0.00000 -0.01328 -0.01296 -1.92815 D103 1.22491 -0.00024 0.00000 -0.00453 -0.00436 1.22055 D104 0.03501 -0.00033 0.00000 -0.00865 -0.00859 0.02642 D105 -3.10806 0.00005 0.00000 0.00011 0.00001 -3.10806 D106 2.71967 -0.00011 0.00000 -0.00643 -0.00625 2.71342 D107 -0.42340 0.00027 0.00000 0.00232 0.00235 -0.42106 D108 -0.00899 -0.00014 0.00000 -0.01012 -0.01013 -0.01912 D109 3.13378 -0.00044 0.00000 -0.01706 -0.01694 3.11684 D110 1.18845 0.00049 0.00000 0.00766 0.00744 1.19589 D111 -0.01913 0.00048 0.00000 0.02425 0.02421 0.00508 D112 3.11475 0.00067 0.00000 0.03996 0.03991 -3.12853 D113 0.15794 -0.00011 0.00000 0.00909 0.00915 0.16709 D114 1.42630 -0.00058 0.00000 0.03645 0.03611 1.46240 D115 -1.70504 -0.00083 0.00000 0.01561 0.01522 -1.68983 Item Value Threshold Converged? Maximum Force 0.010527 0.000450 NO RMS Force 0.001313 0.000300 NO Maximum Displacement 0.139048 0.001800 NO RMS Displacement 0.026379 0.001200 NO Predicted change in Energy=-8.928243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887851 0.480164 -0.047751 2 6 0 -0.532187 0.371230 -1.394872 3 6 0 0.549425 -0.451036 -1.725806 4 6 0 1.703741 -0.543225 -0.788645 5 6 0 1.289590 -0.514268 0.677622 6 6 0 -0.162588 -0.250060 0.884683 7 1 0 -1.814706 0.996714 0.243893 8 1 0 -1.184913 0.788400 -2.177021 9 1 0 -0.523271 -0.323930 1.922971 10 1 0 0.749931 -0.704011 -2.780559 11 1 0 1.863180 0.297018 1.207078 12 1 0 1.574595 -1.479546 1.174956 13 1 0 2.376722 0.334972 -0.999106 14 1 0 2.305474 -1.465509 -1.003954 15 6 0 -0.790390 -2.204529 0.192648 16 6 0 -0.321642 -2.333041 -1.130328 17 1 0 -0.326297 -2.625415 1.087913 18 1 0 0.595018 -2.841622 -1.439013 19 6 0 -1.512304 -2.299617 -2.021582 20 6 0 -2.270090 -2.059701 0.116625 21 8 0 -2.666380 -2.118016 -1.234239 22 8 0 -3.163379 -1.917901 0.936289 23 8 0 -1.687386 -2.397890 -3.225755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397533 0.000000 3 C 2.397658 1.398400 0.000000 4 C 2.883158 2.490605 1.489704 0.000000 5 C 2.501262 2.897966 2.515613 1.523909 0.000000 6 C 1.388764 2.391437 2.713302 2.523719 1.490471 7 H 1.100427 2.172933 3.400707 3.977062 3.479633 8 H 2.171877 1.100836 2.178927 3.470611 3.996136 9 H 2.159451 3.389898 3.805313 3.515756 2.207621 10 H 3.398947 2.172579 1.103042 2.214345 3.505175 11 H 3.029243 3.537433 3.299598 2.171253 1.125839 12 H 3.376258 3.803671 3.243952 2.179244 1.122644 13 H 3.403469 2.935932 2.117762 1.126244 2.171285 14 H 3.859702 3.402756 2.152658 1.122073 2.182792 15 C 2.697197 3.036679 2.924091 3.153341 2.723693 16 C 3.067033 2.725324 2.157613 2.724402 3.028645 17 H 3.354056 3.896984 3.662216 3.460930 2.690051 18 H 3.894711 3.405137 2.408160 2.633415 3.221669 19 C 3.465997 2.913214 2.784863 3.866263 4.280629 20 C 2.896294 3.348784 3.732562 4.348626 3.921021 21 O 3.364737 3.282823 3.655388 4.666527 4.677277 22 O 3.449214 4.194949 4.798266 5.343593 4.676113 23 O 4.361441 3.514917 3.323163 4.569358 5.258020 6 7 8 9 10 6 C 0.000000 7 H 2.166691 0.000000 8 H 3.390808 2.510151 0.000000 9 H 1.101632 2.496239 4.299417 0.000000 10 H 3.804308 4.314758 2.516976 4.887607 0.000000 11 H 2.122963 3.865766 4.580879 2.567729 4.259416 12 H 2.147953 4.299547 4.898389 2.509187 4.114319 13 H 3.215434 4.421654 3.778668 4.169250 2.626692 14 H 3.337004 4.959390 4.317290 4.227517 2.481112 15 C 2.166333 3.361519 3.837786 2.569441 3.669346 16 C 2.902478 3.899358 3.403556 3.660576 2.554460 17 H 2.389647 4.005939 4.801161 2.456207 4.451419 18 H 3.562264 4.834436 4.109729 4.346526 2.528463 19 C 3.803786 4.011187 3.109210 4.521175 2.870489 20 C 2.882061 3.092773 3.814459 3.054040 4.399102 21 O 3.774660 3.551304 3.395708 4.216590 4.007704 22 O 3.433526 3.285317 4.575051 3.237970 5.531951 23 O 4.881996 4.855719 3.391867 5.671495 3.001323 11 12 13 14 15 11 H 0.000000 12 H 1.800137 0.000000 13 H 2.265483 2.943200 0.000000 14 H 2.861955 2.298266 1.801897 0.000000 15 C 3.785266 2.661519 4.230833 3.400351 0.000000 16 C 4.141754 3.104594 3.796930 2.769534 1.409435 17 H 3.653577 2.221257 4.519496 3.556334 1.092715 18 H 4.296637 3.106067 3.668615 2.237996 2.233285 19 C 5.344216 4.518774 4.807394 4.038160 2.330883 20 C 4.881304 4.029671 5.345295 4.748110 1.488713 21 O 5.684129 4.919119 5.612959 5.019774 2.358564 22 O 5.499590 4.764191 6.286009 5.820443 2.503245 23 O 6.286418 5.554289 5.379914 4.663546 3.539417 16 17 18 19 20 16 C 0.000000 17 H 2.237431 0.000000 18 H 1.092798 2.698318 0.000000 19 C 1.487658 3.343907 2.252546 0.000000 20 C 2.329390 2.245387 3.352649 2.281168 0.000000 21 O 2.356868 3.335540 3.346977 1.408822 1.408999 22 O 3.538180 2.927900 4.541021 3.408923 1.220623 23 O 2.502054 4.529024 2.932356 1.220797 3.409607 21 22 23 21 O 0.000000 22 O 2.235676 0.000000 23 O 2.236716 4.442022 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 -0.888198 0.808940 1.391858 2 6 0 -0.825683 -0.584442 1.479475 3 6 0 -1.255381 -1.333212 0.379373 4 6 0 -2.394642 -0.831586 -0.438962 5 6 0 -2.395957 0.683794 -0.599954 6 6 0 -1.352392 1.373109 0.210798 7 1 0 -0.429465 1.437381 2.170039 8 1 0 -0.303079 -1.065052 2.320747 9 1 0 -1.250308 2.457352 0.044696 10 1 0 -1.058547 -2.417728 0.337138 11 1 0 -3.397564 1.087746 -0.281959 12 1 0 -2.275177 0.953721 -1.682951 13 1 0 -3.343494 -1.148209 0.078586 14 1 0 -2.398284 -1.328858 -1.444823 15 6 0 0.293368 0.707275 -1.030627 16 6 0 0.264923 -0.701790 -1.015359 17 1 0 -0.094712 1.354338 -1.821025 18 1 0 -0.185258 -1.342116 -1.777938 19 6 0 1.453099 -1.155072 -0.243414 20 6 0 1.483413 1.125892 -0.240172 21 8 0 2.153993 -0.024470 0.220553 22 8 0 1.977254 2.198941 0.067413 23 8 0 1.923826 -2.242723 0.049460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2559888 0.8577807 0.6508715 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 468.5713432769 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.007886 0.002357 0.007478 Ang= -1.27 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) = -0.511561663781E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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 -0.001642732 0.001607310 -0.004093445 2 6 0.002877284 -0.002817996 -0.001425806 3 6 -0.003844327 0.003145559 0.000589598 4 6 -0.000323426 0.000106152 0.000960764 5 6 0.000982996 -0.000116816 -0.000194078 6 6 0.001840914 -0.002393163 0.002828834 7 1 -0.000298827 0.000304093 -0.000266442 8 1 0.000496320 -0.000208204 0.000085908 9 1 -0.000183359 -0.000310817 0.000751125 10 1 -0.000349929 0.000276007 0.000587625 11 1 -0.000010359 0.000134284 -0.000277739 12 1 0.000354391 -0.000058091 0.000022680 13 1 0.000248603 -0.000121583 0.000116318 14 1 -0.000100388 -0.000016669 0.000559740 15 6 0.001559900 0.000185017 -0.000181698 16 6 -0.000021095 0.000074464 0.000447110 17 1 0.000470828 -0.000088107 0.000091934 18 1 -0.000118236 -0.000179143 -0.000155571 19 6 -0.000211005 0.000280332 0.000112229 20 6 -0.000308283 0.000310934 -0.000193713 21 8 -0.001345332 -0.000073616 -0.000343777 22 8 0.000173664 -0.000178818 -0.000496708 23 8 -0.000247602 0.000138871 0.000475114 ------------------------------------------------------------------- Cartesian Forces: Max 0.004093445 RMS 0.001159973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004130872 RMS 0.000516625 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 21 24 28 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 --- -0.04900 -0.00412 0.00216 0.00614 0.00803 Eigenvalues --- 0.01102 0.01653 0.02135 0.02684 0.02771 Eigenvalues --- 0.02919 0.03067 0.03140 0.03474 0.03689 Eigenvalues --- 0.03895 0.04283 0.04458 0.04927 0.05226 Eigenvalues --- 0.05425 0.05824 0.06022 0.06475 0.06970 Eigenvalues --- 0.07199 0.07363 0.08097 0.08638 0.08866 Eigenvalues --- 0.10075 0.10310 0.10552 0.11020 0.12562 Eigenvalues --- 0.12994 0.14773 0.15692 0.18630 0.22597 Eigenvalues --- 0.24103 0.25047 0.27108 0.30306 0.31291 Eigenvalues --- 0.31378 0.31451 0.31596 0.32284 0.32350 Eigenvalues --- 0.32695 0.32740 0.33329 0.34028 0.34122 Eigenvalues --- 0.35056 0.36511 0.41586 0.41848 0.48718 Eigenvalues --- 0.61724 0.88464 1.003411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R9 R4 D107 D88 1 0.49422 0.44609 0.20584 0.18050 0.16263 D90 D97 D106 D98 D66 1 -0.15685 -0.14866 0.12867 -0.12656 0.11612 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02804 0.06653 -0.00016 -0.04900 2 R2 0.04984 -0.10367 0.00130 -0.00412 3 R3 -0.00498 -0.00168 -0.00006 0.00216 4 R4 0.19168 0.20584 -0.00011 0.00614 5 R5 0.04613 -0.10235 0.00003 0.00803 6 R6 -0.00247 -0.00126 -0.00006 0.01102 7 R7 0.01520 -0.02896 -0.00002 0.01653 8 R8 0.00597 -0.00463 0.00010 0.02135 9 R9 -0.22600 0.44609 0.00011 0.02684 10 R10 0.00288 -0.00846 0.00005 0.02771 11 R11 -0.00215 -0.00399 0.00005 0.02919 12 R12 -0.00030 0.00221 0.00002 0.03067 13 R13 0.02137 -0.02993 0.00010 0.03140 14 R14 -0.00245 -0.00193 0.00011 0.03474 15 R15 -0.00137 -0.00170 -0.00020 0.03689 16 R16 0.00627 -0.00787 0.00009 0.03895 17 R17 -0.25222 0.49422 0.00000 0.04283 18 R18 0.45421 0.01366 -0.00022 0.04458 19 R19 0.16293 0.04455 0.00005 0.04927 20 R20 0.06058 -0.07916 -0.00009 0.05226 21 R21 0.01229 -0.00493 0.00018 0.05425 22 R22 0.00478 -0.00606 0.00001 0.05824 23 R23 0.00776 -0.00743 0.00005 0.06022 24 R24 0.00307 0.01126 -0.00025 0.06475 25 R25 -0.00034 0.01980 0.00014 0.06970 26 R26 0.00098 0.00941 0.00023 0.07199 27 R27 -0.00096 0.02080 0.00033 0.07363 28 R28 -0.00103 0.00986 -0.00008 0.08097 29 A1 -0.01508 0.02256 -0.00002 0.08638 30 A2 0.03288 -0.02031 -0.00029 0.08866 31 A3 0.01112 -0.02007 0.00025 0.10075 32 A4 -0.01505 -0.00364 -0.00013 0.10310 33 A5 -0.08840 0.06377 0.00004 0.10552 34 A6 0.08506 -0.04797 0.00030 0.11020 35 A7 -0.01668 0.01949 -0.00003 0.12562 36 A8 0.02427 -0.02259 -0.00056 0.12994 37 A9 -0.00442 0.00349 0.00017 0.14773 38 A10 -0.03947 0.01843 0.00036 0.15692 39 A11 -0.01550 0.02180 0.00137 0.18630 40 A12 0.05314 -0.03886 -0.00007 0.22597 41 A13 -0.00247 0.01421 -0.00073 0.24103 42 A14 0.05368 -0.03626 -0.00041 0.25047 43 A15 0.03448 -0.05908 0.00041 0.27108 44 A16 -0.01933 0.01767 -0.00013 0.30306 45 A17 0.00825 -0.00836 -0.00066 0.31291 46 A18 -0.00283 0.01322 -0.00118 0.31378 47 A19 0.00218 -0.00425 -0.00030 0.31451 48 A20 0.01279 -0.02234 0.00170 0.31596 49 A21 -0.00006 0.00352 0.00024 0.32284 50 A22 -0.01057 0.02051 0.00050 0.32350 51 A23 0.00062 0.00320 -0.00008 0.32695 52 A24 0.00444 -0.00316 0.00054 0.32740 53 A25 0.00428 -0.00649 -0.00029 0.33329 54 A26 -0.00219 0.00628 0.00017 0.34028 55 A27 0.00440 -0.02341 -0.00144 0.34122 56 A28 -0.03771 0.00983 -0.00494 0.35056 57 A29 -0.01405 0.03066 0.00351 0.36511 58 A30 0.07265 -0.04016 0.00118 0.41586 59 A31 0.00029 0.01536 -0.00117 0.41848 60 A32 0.04996 -0.04314 0.00033 0.48718 61 A33 0.01221 -0.06558 -0.00051 0.61724 62 A34 -0.07932 0.05270 -0.00058 0.88464 63 A35 -0.05953 0.05223 -0.00061 1.00341 64 A36 -0.01209 -0.02559 0.000001000.00000 65 A37 0.08143 -0.07074 0.000001000.00000 66 A38 0.08227 -0.04924 0.000001000.00000 67 A39 -0.04163 0.02862 0.000001000.00000 68 A40 -0.00900 0.02932 0.000001000.00000 69 A41 -0.02714 0.01650 0.000001000.00000 70 A42 0.01989 -0.01023 0.000001000.00000 71 A43 0.06104 -0.08579 0.000001000.00000 72 A44 0.07334 -0.05657 0.000001000.00000 73 A45 -0.04740 0.04661 0.000001000.00000 74 A46 -0.01019 0.00680 0.000001000.00000 75 A47 -0.01756 0.02301 0.000001000.00000 76 A48 -0.04403 0.05593 0.000001000.00000 77 A49 0.00647 -0.00981 0.000001000.00000 78 A50 0.00216 0.01351 0.000001000.00000 79 A51 -0.00867 -0.00397 0.000001000.00000 80 A52 -0.07180 0.03648 0.000001000.00000 81 A53 0.02454 0.00206 0.000001000.00000 82 A54 0.04965 -0.04455 0.000001000.00000 83 A55 0.00512 -0.01677 0.000001000.00000 84 A56 0.00462 0.02986 0.000001000.00000 85 A57 -0.00975 -0.01295 0.000001000.00000 86 A58 0.00779 -0.00872 0.000001000.00000 87 A59 -0.03412 0.03702 0.000001000.00000 88 D1 -0.00928 -0.01178 0.000001000.00000 89 D2 0.01101 -0.00878 0.000001000.00000 90 D3 -0.02567 -0.00242 0.000001000.00000 91 D4 -0.00538 0.00058 0.000001000.00000 92 D5 0.08501 -0.07330 0.000001000.00000 93 D6 0.10530 -0.07030 0.000001000.00000 94 D7 0.12956 -0.10005 0.000001000.00000 95 D8 -0.02196 0.06793 0.000001000.00000 96 D9 0.03360 -0.02646 0.000001000.00000 97 D10 0.15087 -0.11112 0.000001000.00000 98 D11 -0.00065 0.05686 0.000001000.00000 99 D12 0.05492 -0.03753 0.000001000.00000 100 D13 0.09873 -0.09495 0.000001000.00000 101 D14 -0.05279 0.07303 0.000001000.00000 102 D15 0.03683 -0.04954 0.000001000.00000 103 D16 0.01991 -0.04250 0.000001000.00000 104 D17 -0.02855 0.00348 0.000001000.00000 105 D18 0.01036 -0.02201 0.000001000.00000 106 D19 0.01386 -0.00260 0.000001000.00000 107 D20 -0.00088 0.02431 0.000001000.00000 108 D21 0.02741 -0.04921 0.000001000.00000 109 D22 0.03092 -0.02979 0.000001000.00000 110 D23 0.01618 -0.00288 0.000001000.00000 111 D24 0.05457 -0.04953 0.000001000.00000 112 D25 0.05807 -0.03011 0.000001000.00000 113 D26 0.04333 -0.00320 0.000001000.00000 114 D27 -0.12824 0.11121 0.000001000.00000 115 D28 0.02669 -0.03841 0.000001000.00000 116 D29 -0.04349 0.05026 0.000001000.00000 117 D30 -0.15157 0.11083 0.000001000.00000 118 D31 0.00336 -0.03879 0.000001000.00000 119 D32 -0.06682 0.04988 0.000001000.00000 120 D33 0.13961 -0.10010 0.000001000.00000 121 D34 0.14312 -0.09993 0.000001000.00000 122 D35 0.14006 -0.10634 0.000001000.00000 123 D36 -0.01252 0.04597 0.000001000.00000 124 D37 -0.00901 0.04615 0.000001000.00000 125 D38 -0.01207 0.03974 0.000001000.00000 126 D39 0.05433 -0.03738 0.000001000.00000 127 D40 0.05785 -0.03721 0.000001000.00000 128 D41 0.05478 -0.04362 0.000001000.00000 129 D42 0.00393 0.00733 0.000001000.00000 130 D43 0.02527 -0.00535 0.000001000.00000 131 D44 0.02824 -0.01116 0.000001000.00000 132 D45 -0.01583 0.01172 0.000001000.00000 133 D46 0.00550 -0.00095 0.000001000.00000 134 D47 0.00848 -0.00677 0.000001000.00000 135 D48 -0.00172 0.00898 0.000001000.00000 136 D49 0.01962 -0.00370 0.000001000.00000 137 D50 0.02259 -0.00951 0.000001000.00000 138 D51 -0.02252 -0.00508 0.000001000.00000 139 D52 -0.02148 -0.01254 0.000001000.00000 140 D53 -0.02965 0.01561 0.000001000.00000 141 D54 -0.02296 -0.00726 0.000001000.00000 142 D55 -0.02192 -0.01473 0.000001000.00000 143 D56 -0.03009 0.01343 0.000001000.00000 144 D57 -0.01442 -0.01830 0.000001000.00000 145 D58 -0.01338 -0.02576 0.000001000.00000 146 D59 -0.02155 0.00239 0.000001000.00000 147 D60 -0.00698 -0.01352 0.000001000.00000 148 D61 -0.02467 0.00264 0.000001000.00000 149 D62 -0.01525 -0.01235 0.000001000.00000 150 D63 -0.10682 0.10361 0.000001000.00000 151 D64 0.04183 -0.06157 0.000001000.00000 152 D65 0.00237 0.03172 0.000001000.00000 153 D66 -0.10974 0.11612 0.000001000.00000 154 D67 0.03891 -0.04907 0.000001000.00000 155 D68 -0.00055 0.04422 0.000001000.00000 156 D69 -0.10332 0.08812 0.000001000.00000 157 D70 0.04533 -0.07707 0.000001000.00000 158 D71 0.00587 0.01622 0.000001000.00000 159 D72 -0.02185 0.00794 0.000001000.00000 160 D73 -0.03989 0.00908 0.000001000.00000 161 D74 -0.04149 0.00513 0.000001000.00000 162 D75 -0.00376 0.01189 0.000001000.00000 163 D76 -0.02180 0.01303 0.000001000.00000 164 D77 -0.02340 0.00907 0.000001000.00000 165 D78 -0.01633 0.01574 0.000001000.00000 166 D79 -0.03437 0.01688 0.000001000.00000 167 D80 -0.03596 0.01292 0.000001000.00000 168 D81 0.05594 -0.01865 0.000001000.00000 169 D82 0.08971 -0.08582 0.000001000.00000 170 D83 0.00685 -0.00354 0.000001000.00000 171 D84 0.08060 -0.10280 0.000001000.00000 172 D85 -0.07966 0.06156 0.000001000.00000 173 D86 -0.07259 0.09753 0.000001000.00000 174 D87 0.00117 -0.00174 0.000001000.00000 175 D88 -0.15909 0.16263 0.000001000.00000 176 D89 0.09063 -0.05759 0.000001000.00000 177 D90 0.16439 -0.15685 0.000001000.00000 178 D91 0.00413 0.00751 0.000001000.00000 179 D92 0.01854 -0.01748 0.000001000.00000 180 D93 0.01750 0.00163 0.000001000.00000 181 D94 -0.00004 -0.00131 0.000001000.00000 182 D95 0.00079 0.02079 0.000001000.00000 183 D96 -0.00025 0.03991 0.000001000.00000 184 D97 0.15642 -0.14866 0.000001000.00000 185 D98 0.15725 -0.12656 0.000001000.00000 186 D99 0.15622 -0.10744 0.000001000.00000 187 D100 -0.09868 0.07425 0.000001000.00000 188 D101 0.08146 -0.10802 0.000001000.00000 189 D102 -0.05483 -0.00268 0.000001000.00000 190 D103 -0.04882 0.04915 0.000001000.00000 191 D104 -0.00764 -0.03383 0.000001000.00000 192 D105 -0.00162 0.01799 0.000001000.00000 193 D106 -0.16820 0.12867 0.000001000.00000 194 D107 -0.16219 0.18050 0.000001000.00000 195 D108 0.00786 0.04705 0.000001000.00000 196 D109 0.00313 0.00606 0.000001000.00000 197 D110 -0.07369 -0.00239 0.000001000.00000 198 D111 -0.00565 -0.04182 0.000001000.00000 199 D112 -0.00491 -0.05724 0.000001000.00000 200 D113 -0.02443 -0.00178 0.000001000.00000 201 D114 -0.07844 0.00831 0.000001000.00000 202 D115 -0.07946 0.02848 0.000001000.00000 RFO step: Lambda0=5.371840861D-07 Lambda=-4.50413770D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06072373 RMS(Int)= 0.00242732 Iteration 2 RMS(Cart)= 0.00247079 RMS(Int)= 0.00101396 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00101396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64095 -0.00039 0.00000 -0.00130 -0.00067 2.64028 R2 2.62438 0.00374 0.00000 0.03724 0.03712 2.66151 R3 2.07951 0.00030 0.00000 0.00332 0.00339 2.08289 R4 5.47320 0.00002 0.00000 0.04123 0.04033 5.51353 R5 2.64259 -0.00413 0.00000 -0.04212 -0.04151 2.60108 R6 2.08028 -0.00043 0.00000 -0.00325 -0.00325 2.07703 R7 2.81513 0.00117 0.00000 0.00818 0.00749 2.82262 R8 2.08445 -0.00069 0.00000 -0.00654 -0.00654 2.07791 R9 4.07730 0.00018 0.00000 0.03428 0.03242 4.10972 R10 2.87977 -0.00090 0.00000 -0.00871 -0.00892 2.87085 R11 2.12829 0.00003 0.00000 0.00023 0.00023 2.12853 R12 2.12041 -0.00008 0.00000 -0.00070 0.00024 2.12066 R13 2.81658 0.00016 0.00000 0.00296 0.00278 2.81936 R14 2.12753 -0.00004 0.00000 -0.00021 -0.00021 2.12732 R15 2.12149 0.00015 0.00000 0.00082 0.00082 2.12231 R16 2.08178 0.00079 0.00000 0.00730 0.00730 2.08908 R17 4.09378 -0.00069 0.00000 -0.01701 -0.01949 4.07429 R18 6.20835 0.00017 0.00000 0.13844 0.14054 6.34889 R19 4.22920 0.00010 0.00000 0.02936 0.03159 4.26078 R20 2.66345 -0.00081 0.00000 -0.00726 -0.00811 2.65533 R21 2.06493 0.00031 0.00000 0.00298 0.00298 2.06791 R22 2.81326 0.00131 0.00000 0.01149 0.01081 2.82407 R23 2.06509 -0.00003 0.00000 0.00018 0.00057 2.06566 R24 2.81127 0.00050 0.00000 0.00748 0.00756 2.81883 R25 2.66229 -0.00037 0.00000 0.00000 0.00047 2.66276 R26 2.30697 -0.00044 0.00000 -0.00172 -0.00172 2.30525 R27 2.66262 0.00000 0.00000 -0.00118 -0.00096 2.66166 R28 2.30664 -0.00056 0.00000 -0.00131 -0.00162 2.30502 A1 2.06383 -0.00034 0.00000 0.00026 0.00052 2.06435 A2 2.10181 0.00028 0.00000 -0.00389 -0.00384 2.09797 A3 1.67881 0.00012 0.00000 0.05218 0.05124 1.73005 A4 2.10452 0.00006 0.00000 0.00276 0.00225 2.10677 A5 1.31815 0.00003 0.00000 -0.04708 -0.04758 1.27056 A6 1.56543 -0.00017 0.00000 -0.00844 -0.00775 1.55768 A7 2.06098 0.00035 0.00000 0.00090 -0.00067 2.06031 A8 2.09953 0.00017 0.00000 0.00567 0.00644 2.10597 A9 2.10982 -0.00049 0.00000 -0.00557 -0.00497 2.10485 A10 2.07927 0.00061 0.00000 0.01847 0.01874 2.09800 A11 2.09641 -0.00064 0.00000 -0.00785 -0.00809 2.08832 A12 1.70653 0.00037 0.00000 -0.01921 -0.01992 1.68661 A13 2.03365 0.00003 0.00000 -0.00100 -0.00091 2.03275 A14 1.65612 -0.00037 0.00000 0.00111 0.00000 1.65612 A15 1.70848 0.00002 0.00000 -0.00476 -0.00410 1.70438 A16 1.97527 0.00067 0.00000 0.01499 0.01441 1.98968 A17 1.87256 -0.00019 0.00000 0.00091 0.00100 1.87356 A18 1.92377 0.00009 0.00000 0.00134 0.00094 1.92471 A19 1.90432 -0.00013 0.00000 -0.00643 -0.00626 1.89807 A20 1.92409 -0.00058 0.00000 -0.00913 -0.00926 1.91483 A21 1.85940 0.00011 0.00000 -0.00253 -0.00167 1.85773 A22 1.98430 -0.00074 0.00000 -0.00853 -0.01063 1.97367 A23 1.90469 -0.00007 0.00000 -0.00339 -0.00272 1.90197 A24 1.91868 0.00023 0.00000 -0.00019 0.00042 1.91910 A25 1.87897 0.00045 0.00000 0.00064 0.00179 1.88075 A26 1.91582 0.00025 0.00000 0.01111 0.01120 1.92702 A27 1.85659 -0.00009 0.00000 0.00084 0.00049 1.85709 A28 2.10453 -0.00046 0.00000 -0.01565 -0.01537 2.08917 A29 2.09103 0.00051 0.00000 0.00785 0.00795 2.09898 A30 1.67957 -0.00071 0.00000 0.01358 0.01251 1.69208 A31 2.02422 -0.00001 0.00000 0.00249 0.00242 2.02664 A32 1.64892 0.00048 0.00000 0.00718 0.00687 1.65580 A33 1.71702 0.00012 0.00000 -0.00753 -0.00710 1.70992 A34 1.55597 0.00001 0.00000 -0.01097 -0.01270 1.54327 A35 1.70404 0.00013 0.00000 0.02706 0.02409 1.72813 A36 1.86057 0.00019 0.00000 0.01783 0.01569 1.87626 A37 1.53348 -0.00048 0.00000 0.01329 0.01420 1.54768 A38 1.78911 0.00032 0.00000 -0.03308 -0.03355 1.75556 A39 2.20517 0.00022 0.00000 -0.00542 -0.00533 2.19984 A40 1.86659 -0.00057 0.00000 -0.00469 -0.00410 1.86250 A41 2.09608 0.00040 0.00000 0.00975 0.00991 2.10598 A42 1.88998 -0.00013 0.00000 -0.00978 -0.01174 1.87824 A43 1.56014 0.00034 0.00000 -0.02420 -0.02424 1.53590 A44 1.70942 -0.00026 0.00000 0.04501 0.04574 1.75515 A45 2.19759 -0.00025 0.00000 0.00033 0.00024 2.19783 A46 1.86933 0.00021 0.00000 -0.00057 -0.00087 1.86846 A47 2.10899 0.00003 0.00000 -0.00247 -0.00150 2.10749 A48 1.87551 -0.00015 0.00000 -0.03686 -0.04112 1.83438 A49 1.90045 0.00047 0.00000 0.00763 0.00738 1.90783 A50 2.35169 0.00014 0.00000 0.00146 0.00156 2.35325 A51 2.03102 -0.00060 0.00000 -0.00916 -0.00904 2.02198 A52 1.17435 -0.00001 0.00000 -0.00029 -0.00147 1.17288 A53 1.68717 -0.00015 0.00000 -0.04265 -0.04213 1.64504 A54 1.86032 0.00032 0.00000 0.03905 0.03924 1.89956 A55 1.90126 0.00049 0.00000 0.00856 0.00820 1.90947 A56 2.35239 0.00011 0.00000 -0.00172 -0.00235 2.35004 A57 2.02950 -0.00060 0.00000 -0.00688 -0.00590 2.02360 A58 1.88677 -0.00060 0.00000 -0.01019 -0.01030 1.87647 A59 1.22506 -0.00015 0.00000 -0.04565 -0.04640 1.17866 D1 -0.01801 -0.00005 0.00000 0.00700 0.00758 -0.01043 D2 2.95354 0.00006 0.00000 0.01299 0.01240 2.96595 D3 -2.98789 -0.00006 0.00000 0.01238 0.01419 -2.97370 D4 -0.01634 0.00006 0.00000 0.01837 0.01901 0.00268 D5 -1.35964 -0.00015 0.00000 0.03298 0.03494 -1.32470 D6 1.61192 -0.00003 0.00000 0.03898 0.03976 1.65168 D7 0.57487 0.00000 0.00000 0.01822 0.01748 0.59235 D8 -2.95668 0.00014 0.00000 0.00316 0.00363 -2.95304 D9 -1.15229 -0.00004 0.00000 0.00458 0.00506 -1.14723 D10 -2.73871 0.00003 0.00000 0.01215 0.01021 -2.72850 D11 0.01292 0.00017 0.00000 -0.00291 -0.00363 0.00929 D12 1.81731 -0.00001 0.00000 -0.00149 -0.00221 1.81511 D13 2.13335 0.00024 0.00000 0.05353 0.05176 2.18511 D14 -1.39820 0.00038 0.00000 0.03847 0.03791 -1.36029 D15 1.86011 0.00000 0.00000 0.07905 0.07665 1.93676 D16 -1.10574 0.00004 0.00000 0.08483 0.08361 -1.02213 D17 0.16714 -0.00005 0.00000 0.02369 0.02203 0.18917 D18 1.38469 -0.00033 0.00000 -0.07700 -0.07772 1.30698 D19 -0.49628 -0.00091 0.00000 -0.10344 -0.10397 -0.60025 D20 -2.59066 -0.00030 0.00000 -0.09040 -0.09122 -2.68187 D21 -0.66826 0.00005 0.00000 -0.06563 -0.06521 -0.73346 D22 -2.54923 -0.00054 0.00000 -0.09207 -0.09146 -2.64070 D23 1.63958 0.00008 0.00000 -0.07902 -0.07871 1.56087 D24 -2.79390 -0.00006 0.00000 -0.07894 -0.07925 -2.87315 D25 1.60831 -0.00065 0.00000 -0.10538 -0.10551 1.50280 D26 -0.48607 -0.00003 0.00000 -0.09233 -0.09275 -0.57882 D27 -0.60561 0.00017 0.00000 0.01971 0.01996 -0.58565 D28 2.95317 0.00017 0.00000 -0.00597 -0.00709 2.94608 D29 1.14068 0.00010 0.00000 0.01405 0.01226 1.15294 D30 2.70707 -0.00001 0.00000 0.01253 0.01398 2.72105 D31 -0.01733 -0.00001 0.00000 -0.01315 -0.01307 -0.03040 D32 -1.82983 -0.00008 0.00000 0.00687 0.00628 -1.82354 D33 0.64710 0.00035 0.00000 -0.06649 -0.06776 0.57934 D34 -1.45448 0.00023 0.00000 -0.06826 -0.06952 -1.52400 D35 2.81082 0.00016 0.00000 -0.06646 -0.06858 2.74224 D36 -2.89699 0.00019 0.00000 -0.04355 -0.04342 -2.94041 D37 1.28461 0.00007 0.00000 -0.04532 -0.04518 1.23943 D38 -0.73327 0.00000 0.00000 -0.04353 -0.04424 -0.77752 D39 -1.12828 0.00001 0.00000 -0.04856 -0.04823 -1.17651 D40 3.05332 -0.00011 0.00000 -0.05033 -0.04999 3.00334 D41 1.03544 -0.00018 0.00000 -0.04853 -0.04905 0.98639 D42 -0.91260 -0.00066 0.00000 -0.10922 -0.10911 -1.02172 D43 3.13833 -0.00051 0.00000 -0.09726 -0.09730 3.04103 D44 1.02525 -0.00057 0.00000 -0.09419 -0.09476 0.93049 D45 1.18738 -0.00004 0.00000 -0.09349 -0.09343 1.09396 D46 -1.04487 0.00011 0.00000 -0.08153 -0.08161 -1.12648 D47 3.12524 0.00004 0.00000 -0.07847 -0.07908 3.04616 D48 -3.04219 -0.00009 0.00000 -0.09510 -0.09504 -3.13723 D49 1.00874 0.00007 0.00000 -0.08314 -0.08323 0.92551 D50 -1.10434 0.00000 0.00000 -0.08007 -0.08069 -1.18503 D51 -0.11082 0.00025 0.00000 0.09466 0.09536 -0.01546 D52 -2.20846 0.00021 0.00000 0.10185 0.10189 -2.10657 D53 2.04476 0.00023 0.00000 0.10290 0.10262 2.14738 D54 1.97260 0.00035 0.00000 0.10097 0.10152 2.07411 D55 -0.12504 0.00031 0.00000 0.10816 0.10805 -0.01700 D56 -2.15501 0.00033 0.00000 0.10920 0.10878 -2.04623 D57 -2.27436 0.00008 0.00000 0.08890 0.09069 -2.18367 D58 1.91118 0.00004 0.00000 0.09609 0.09722 2.00841 D59 -0.11879 0.00005 0.00000 0.09714 0.09796 -0.02083 D60 -0.68135 0.00001 0.00000 0.07739 0.07734 -0.60401 D61 1.51168 0.00053 0.00000 0.09105 0.08987 1.60154 D62 -2.70749 0.00013 0.00000 0.07703 0.07661 -2.63088 D63 -0.48203 0.00042 0.00000 -0.06647 -0.06597 -0.54800 D64 3.03528 0.00017 0.00000 -0.05332 -0.05409 2.98119 D65 1.26239 -0.00021 0.00000 -0.04896 -0.05007 1.21232 D66 1.63008 0.00018 0.00000 -0.07573 -0.07485 1.55523 D67 -1.13580 -0.00007 0.00000 -0.06257 -0.06296 -1.19877 D68 -2.90870 -0.00044 0.00000 -0.05822 -0.05894 -2.96764 D69 -2.63916 0.00046 0.00000 -0.06857 -0.06733 -2.70649 D70 0.87815 0.00020 0.00000 -0.05541 -0.05545 0.82270 D71 -0.89475 -0.00017 0.00000 -0.05106 -0.05143 -0.94618 D72 1.09114 -0.00055 0.00000 -0.10274 -0.10322 0.98793 D73 -2.96801 -0.00044 0.00000 -0.10064 -0.10063 -3.06864 D74 -0.86699 -0.00012 0.00000 -0.09036 -0.09025 -0.95725 D75 -1.02872 -0.00005 0.00000 -0.09022 -0.09087 -1.11959 D76 1.19531 0.00005 0.00000 -0.08812 -0.08829 1.10702 D77 -2.98686 0.00038 0.00000 -0.07784 -0.07791 -3.06477 D78 -3.07262 -0.00016 0.00000 -0.09302 -0.09357 3.11699 D79 -0.84859 -0.00006 0.00000 -0.09092 -0.09099 -0.93958 D80 1.25242 0.00027 0.00000 -0.08064 -0.08061 1.17181 D81 -0.43296 0.00000 0.00000 -0.07623 -0.07534 -0.50830 D82 -0.20113 0.00004 0.00000 -0.14558 -0.14464 -0.34576 D83 -0.09898 -0.00053 0.00000 0.10598 0.10584 0.00686 D84 1.69925 -0.00030 0.00000 0.06583 0.06433 1.76358 D85 -1.92655 -0.00027 0.00000 0.05940 0.05940 -1.86715 D86 -1.84170 -0.00015 0.00000 0.07661 0.07693 -1.76476 D87 -0.04346 0.00008 0.00000 0.03645 0.03542 -0.00804 D88 2.61392 0.00011 0.00000 0.03002 0.03050 2.64441 D89 1.80508 -0.00033 0.00000 0.07432 0.07288 1.87796 D90 -2.67987 -0.00010 0.00000 0.03417 0.03137 -2.64850 D91 -0.02249 -0.00007 0.00000 0.02774 0.02644 0.00395 D92 1.96520 0.00031 0.00000 -0.01712 -0.01826 1.94694 D93 -1.18648 0.00027 0.00000 -0.02242 -0.02256 -1.20903 D94 -1.54873 0.00055 0.00000 0.03094 0.03188 -1.51685 D95 0.01154 0.00017 0.00000 -0.02133 -0.02039 -0.00885 D96 -3.14013 0.00014 0.00000 -0.02663 -0.02469 3.11836 D97 2.06025 0.00042 0.00000 0.03372 0.03306 2.09331 D98 -2.66267 0.00004 0.00000 -0.01855 -0.01921 -2.68188 D99 0.46884 0.00001 0.00000 -0.02385 -0.02350 0.44534 D100 -1.36176 0.00013 0.00000 0.11157 0.11020 -1.25156 D101 2.32455 0.00007 0.00000 0.11820 0.11549 2.44004 D102 -1.92815 0.00016 0.00000 -0.03193 -0.02946 -1.95762 D103 1.22055 0.00015 0.00000 -0.01939 -0.01847 1.20208 D104 0.02642 -0.00002 0.00000 -0.02519 -0.02430 0.00212 D105 -3.10806 -0.00004 0.00000 -0.01265 -0.01331 -3.12137 D106 2.71342 -0.00009 0.00000 -0.03033 -0.02836 2.68507 D107 -0.42106 -0.00010 0.00000 -0.01779 -0.01736 -0.43842 D108 -0.01912 0.00014 0.00000 0.01186 0.01147 -0.00764 D109 3.11684 0.00016 0.00000 0.00195 0.00284 3.11968 D110 1.19589 -0.00026 0.00000 -0.00877 -0.01100 1.18489 D111 0.00508 -0.00019 0.00000 0.00540 0.00505 0.01013 D112 -3.12853 -0.00017 0.00000 0.00958 0.00845 -3.12008 D113 0.16709 0.00004 0.00000 0.02875 0.02834 0.19543 D114 1.46240 0.00033 0.00000 0.06527 0.06300 1.52540 D115 -1.68983 0.00030 0.00000 0.05974 0.05855 -1.63127 Item Value Threshold Converged? Maximum Force 0.004131 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.271117 0.001800 NO RMS Displacement 0.060944 0.001200 NO Predicted change in Energy=-2.214787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897108 0.473261 -0.105764 2 6 0 -0.488000 0.370581 -1.437753 3 6 0 0.591032 -0.434915 -1.723113 4 6 0 1.711257 -0.565382 -0.743768 5 6 0 1.275010 -0.480584 0.708967 6 6 0 -0.192256 -0.261590 0.867269 7 1 0 -1.845066 0.976141 0.145975 8 1 0 -1.102351 0.790257 -2.246768 9 1 0 -0.589199 -0.348821 1.895348 10 1 0 0.822843 -0.683500 -2.768840 11 1 0 1.805913 0.381661 1.200837 12 1 0 1.594612 -1.405655 1.259787 13 1 0 2.438789 0.268752 -0.952630 14 1 0 2.268933 -1.523825 -0.916174 15 6 0 -0.746900 -2.223185 0.165176 16 6 0 -0.350644 -2.318377 -1.179570 17 1 0 -0.220234 -2.651494 1.023455 18 1 0 0.542465 -2.827915 -1.550503 19 6 0 -1.590305 -2.252996 -2.006619 20 6 0 -2.236600 -2.104338 0.166864 21 8 0 -2.708605 -2.117656 -1.160116 22 8 0 -3.088438 -2.015594 1.035381 23 8 0 -1.830855 -2.305641 -3.201396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397178 0.000000 3 C 2.378058 1.376431 0.000000 4 C 2.879131 2.488849 1.493668 0.000000 5 C 2.508326 2.905355 2.526841 1.519190 0.000000 6 C 1.408408 2.408366 2.711763 2.512188 1.491941 7 H 1.102219 2.171756 3.379222 3.976854 3.489109 8 H 2.174054 1.099118 2.154717 3.466000 4.000406 9 H 2.185194 3.411354 3.807048 3.507695 2.213625 10 H 3.374656 2.145039 1.099581 2.214531 3.512943 11 H 3.003651 3.496329 3.269896 2.165026 1.125727 12 H 3.406424 3.843047 3.293510 2.175752 1.123078 13 H 3.447784 2.968469 2.122027 1.126369 2.162589 14 H 3.830004 3.385484 2.156903 1.122203 2.171938 15 C 2.714183 3.060070 2.924656 3.101133 2.724057 16 C 3.040547 2.704814 2.174770 2.741231 3.096256 17 H 3.390780 3.906684 3.621466 3.347476 2.654714 18 H 3.880387 3.362283 2.399710 2.671320 3.339429 19 C 3.395034 2.902041 2.853774 3.917033 4.327341 20 C 2.917633 3.428939 3.788732 4.333960 3.906643 21 O 3.332571 3.346564 3.746490 4.702986 4.694961 22 O 3.506927 4.309582 4.862749 5.320296 4.637076 23 O 4.263463 3.475033 3.398598 4.649192 5.316781 6 7 8 9 10 6 C 0.000000 7 H 2.187241 0.000000 8 H 3.410554 2.512249 0.000000 9 H 1.105495 2.528444 4.326424 0.000000 10 H 3.798648 4.285825 2.480099 4.884724 0.000000 11 H 2.125493 3.846530 4.528899 2.598560 4.226031 12 H 2.157743 4.329540 4.938782 2.507961 4.164970 13 H 3.242791 4.478699 3.806104 4.202510 2.610878 14 H 3.291103 4.929805 4.300118 4.177824 2.495936 15 C 2.156020 3.382606 3.876165 2.555700 3.666494 16 C 2.906030 3.852819 3.371584 3.659396 2.564308 17 H 2.395166 4.070600 4.828886 2.489706 4.398013 18 H 3.601591 4.800957 4.035019 4.393229 2.482232 19 C 3.765564 3.889202 3.091466 4.455720 2.977849 20 C 2.840006 3.105332 3.935839 2.963684 4.471838 21 O 3.726565 3.467442 3.495258 4.117829 4.137140 22 O 3.390083 3.359687 4.752877 3.124719 5.616466 23 O 4.839130 4.687770 3.320635 5.598897 3.140152 11 12 13 14 15 11 H 0.000000 12 H 1.800728 0.000000 13 H 2.247377 2.900183 0.000000 14 H 2.885654 2.281114 1.800975 0.000000 15 C 3.791395 2.710943 4.196172 3.279280 0.000000 16 C 4.196103 3.250777 3.811256 2.750068 1.405141 17 H 3.651954 2.213964 4.416237 3.351082 1.094289 18 H 4.412205 3.320779 3.680060 2.254710 2.229735 19 C 5.363161 4.640162 4.868645 4.076087 2.330003 20 C 4.857078 4.044852 5.361351 4.670096 1.494434 21 O 5.674642 4.988041 5.677469 5.018768 2.369772 22 O 5.452420 4.727932 6.302433 5.722921 2.506621 23 O 6.310890 5.696135 5.469397 4.758333 3.537734 16 17 18 19 20 16 C 0.000000 17 H 2.231881 0.000000 18 H 1.093099 2.690370 0.000000 19 C 1.491659 3.349216 2.255501 0.000000 20 C 2.327129 2.258065 3.346060 2.272406 0.000000 21 O 2.366569 3.353350 3.350571 1.409070 1.408489 22 O 3.534572 2.937874 4.531017 3.399195 1.219764 23 O 2.505787 4.534653 2.937833 1.219888 3.398578 21 22 23 21 O 0.000000 22 O 2.230448 0.000000 23 O 2.229935 4.428987 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 -0.853915 0.662347 1.451894 2 6 0 -0.868288 -0.734474 1.423793 3 6 0 -1.327161 -1.354174 0.283631 4 6 0 -2.418405 -0.730508 -0.523383 5 6 0 -2.397849 0.788541 -0.520932 6 6 0 -1.296746 1.357293 0.309719 7 1 0 -0.350862 1.195271 2.275190 8 1 0 -0.382587 -1.316169 2.219900 9 1 0 -1.135538 2.447574 0.223593 10 1 0 -1.180666 -2.436476 0.156196 11 1 0 -3.372796 1.167125 -0.104499 12 1 0 -2.332371 1.172704 -1.574229 13 1 0 -3.397845 -1.080069 -0.090707 14 1 0 -2.385166 -1.107792 -1.579741 15 6 0 0.280367 0.716427 -1.013318 16 6 0 0.275905 -0.688644 -1.026664 17 1 0 -0.137325 1.368977 -1.786093 18 1 0 -0.152275 -1.321259 -1.808537 19 6 0 1.467852 -1.137309 -0.250130 20 6 0 1.482544 1.134964 -0.230419 21 8 0 2.169050 -0.009295 0.220386 22 8 0 1.976381 2.207979 0.073860 23 8 0 1.949770 -2.220767 0.036227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2614902 0.8503139 0.6474315 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 468.1777886752 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999713 -0.023708 -0.000102 0.003467 Ang= -2.75 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) = -0.506875580134E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-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 0.004749812 -0.007250483 0.014055035 2 6 -0.011677670 0.008574917 0.006051351 3 6 0.015720422 -0.009586929 -0.002180752 4 6 0.001098488 -0.000640345 -0.003453882 5 6 -0.003284265 0.000643343 0.000671256 6 6 -0.007618935 0.008489269 -0.009351464 7 1 0.001624710 -0.000793892 0.000456151 8 1 -0.001751602 0.000991965 -0.000361072 9 1 0.000171028 0.000862435 -0.002934343 10 1 0.001831945 -0.001083158 -0.001962273 11 1 -0.000355295 0.000188235 0.000501399 12 1 -0.000622208 0.000430319 0.000133068 13 1 0.000007735 -0.000076563 -0.000771996 14 1 -0.000278755 -0.000207586 -0.000750868 15 6 -0.004203738 0.000211110 0.000764294 16 6 -0.000914951 -0.001405084 -0.002506523 17 1 -0.000996937 0.000443009 -0.000351671 18 1 -0.000317082 0.000350061 -0.000617631 19 6 0.001355787 -0.000506989 0.000032835 20 6 0.001737650 0.000023109 0.001122105 21 8 0.003859060 -0.000026667 0.001456622 22 8 -0.000745229 0.000281962 0.001994598 23 8 0.000610029 0.000087964 -0.001996239 ------------------------------------------------------------------- Cartesian Forces: Max 0.015720422 RMS 0.004161841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015360238 RMS 0.001872487 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 14 15 16 17 19 20 22 24 25 27 28 29 30 31 32 33 34 35 36 37 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 --- -0.05168 -0.00971 0.00104 0.00291 0.00637 Eigenvalues --- 0.01075 0.01472 0.02075 0.02543 0.02740 Eigenvalues --- 0.02846 0.03034 0.03111 0.03480 0.03628 Eigenvalues --- 0.03744 0.04247 0.04416 0.04899 0.05241 Eigenvalues --- 0.05410 0.05898 0.06074 0.06486 0.06967 Eigenvalues --- 0.07162 0.07386 0.08279 0.08648 0.08760 Eigenvalues --- 0.10011 0.10173 0.10665 0.10885 0.12539 Eigenvalues --- 0.13050 0.14707 0.15750 0.19033 0.22621 Eigenvalues --- 0.24089 0.25050 0.27181 0.30281 0.31300 Eigenvalues --- 0.31415 0.31462 0.31692 0.32209 0.32248 Eigenvalues --- 0.32695 0.32730 0.33327 0.34029 0.34188 Eigenvalues --- 0.36031 0.39998 0.41769 0.46552 0.49333 Eigenvalues --- 0.62035 0.87872 1.004521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R9 D107 R4 D90 1 0.50253 0.42791 0.20019 0.19219 -0.16275 D97 D106 D88 D98 D66 1 -0.15327 0.15222 0.15145 -0.13471 0.12478 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02939 0.06996 0.00024 -0.05168 2 R2 0.04634 -0.09795 0.00077 -0.00971 3 R3 -0.00554 0.00055 -0.00005 0.00104 4 R4 0.18975 0.19219 -0.00039 0.00291 5 R5 0.04973 -0.10923 0.00028 0.00637 6 R6 -0.00210 -0.00220 0.00055 0.01075 7 R7 0.01648 -0.02341 -0.00006 0.01472 8 R8 0.00669 -0.00518 -0.00022 0.02075 9 R9 -0.22655 0.42791 0.00003 0.02543 10 R10 0.00419 -0.00898 -0.00002 0.02740 11 R11 -0.00216 -0.00490 0.00004 0.02846 12 R12 -0.00186 0.00280 -0.00011 0.03034 13 R13 0.01945 -0.02794 0.00013 0.03111 14 R14 -0.00241 -0.00275 0.00003 0.03480 15 R15 -0.00146 -0.00115 0.00017 0.03628 16 R16 0.00542 -0.00617 0.00020 0.03744 17 R17 -0.25026 0.50253 -0.00012 0.04247 18 R18 0.43540 0.00330 0.00013 0.04416 19 R19 0.15873 0.00526 0.00014 0.04899 20 R20 0.06187 -0.08039 -0.00012 0.05241 21 R21 0.01191 -0.00532 -0.00016 0.05410 22 R22 0.00259 -0.00449 -0.00006 0.05898 23 R23 0.00794 -0.00825 -0.00001 0.06074 24 R24 0.00248 0.01388 0.00041 0.06486 25 R25 0.00054 0.01610 -0.00017 0.06967 26 R26 0.00118 0.00896 -0.00029 0.07162 27 R27 -0.00060 0.02189 0.00049 0.07386 28 R28 0.00018 0.00938 0.00015 0.08279 29 A1 -0.01436 0.01950 -0.00001 0.08648 30 A2 0.02937 -0.01501 0.00052 0.08760 31 A3 0.00327 -0.02218 -0.00008 0.10011 32 A4 -0.01193 -0.00522 -0.00062 0.10173 33 A5 -0.08136 0.06599 -0.00009 0.10665 34 A6 0.08599 -0.04487 -0.00003 0.10885 35 A7 -0.01584 0.02067 0.00007 0.12539 36 A8 0.02306 -0.02319 0.00129 0.13050 37 A9 -0.00424 0.00319 -0.00067 0.14707 38 A10 -0.04048 0.01839 -0.00069 0.15750 39 A11 -0.01275 0.01907 -0.00289 0.19033 40 A12 0.05494 -0.03051 0.00038 0.22621 41 A13 -0.00129 0.00717 0.00182 0.24089 42 A14 0.05391 -0.04184 0.00074 0.25050 43 A15 0.03444 -0.04577 -0.00086 0.27181 44 A16 -0.01909 0.01744 -0.00013 0.30281 45 A17 0.00642 -0.01047 0.00032 0.31300 46 A18 -0.00113 0.00991 0.00062 0.31415 47 A19 0.00350 0.00073 0.00015 0.31462 48 A20 0.01118 -0.02576 -0.00201 0.31692 49 A21 0.00028 0.00801 -0.00010 0.32209 50 A22 -0.00923 0.01925 -0.00096 0.32248 51 A23 0.00089 0.00696 0.00016 0.32695 52 A24 0.00439 -0.00486 -0.00051 0.32730 53 A25 0.00425 -0.00207 -0.00011 0.33327 54 A26 -0.00374 0.00139 -0.00011 0.34029 55 A27 0.00432 -0.02314 0.00094 0.34188 56 A28 -0.03823 0.01529 0.00240 0.36031 57 A29 -0.01494 0.02758 0.01030 0.39998 58 A30 0.07204 -0.04355 0.00025 0.41769 59 A31 0.00012 0.01373 -0.02181 0.46552 60 A32 0.04933 -0.04646 0.00805 0.49333 61 A33 0.01315 -0.05501 0.00372 0.62035 62 A34 -0.07547 0.04929 0.00292 0.87872 63 A35 -0.06095 0.06053 0.00294 1.00452 64 A36 -0.01387 -0.02714 0.000001000.00000 65 A37 0.08181 -0.07193 0.000001000.00000 66 A38 0.08349 -0.04949 0.000001000.00000 67 A39 -0.04253 0.03212 0.000001000.00000 68 A40 -0.00622 0.02668 0.000001000.00000 69 A41 -0.02893 0.01723 0.000001000.00000 70 A42 0.02094 -0.00727 0.000001000.00000 71 A43 0.06264 -0.08560 0.000001000.00000 72 A44 0.06921 -0.05494 0.000001000.00000 73 A45 -0.04452 0.05140 0.000001000.00000 74 A46 -0.01179 0.00828 0.000001000.00000 75 A47 -0.01952 0.01503 0.000001000.00000 76 A48 -0.03216 0.04710 0.000001000.00000 77 A49 0.00588 -0.01054 0.000001000.00000 78 A50 0.00188 0.01195 0.000001000.00000 79 A51 -0.00782 -0.00206 0.000001000.00000 80 A52 -0.07099 0.04077 0.000001000.00000 81 A53 0.02978 -0.00324 0.000001000.00000 82 A54 0.04515 -0.04719 0.000001000.00000 83 A55 0.00277 -0.01537 0.000001000.00000 84 A56 0.00521 0.02924 0.000001000.00000 85 A57 -0.00800 -0.01364 0.000001000.00000 86 A58 0.00941 -0.00882 0.000001000.00000 87 A59 -0.02688 0.03870 0.000001000.00000 88 D1 -0.01003 -0.00450 0.000001000.00000 89 D2 0.00968 0.00043 0.000001000.00000 90 D3 -0.02804 0.00055 0.000001000.00000 91 D4 -0.00832 0.00548 0.000001000.00000 92 D5 0.08106 -0.06853 0.000001000.00000 93 D6 0.10077 -0.06360 0.000001000.00000 94 D7 0.12742 -0.10578 0.000001000.00000 95 D8 -0.02211 0.05684 0.000001000.00000 96 D9 0.03486 -0.02859 0.000001000.00000 97 D10 0.14991 -0.11187 0.000001000.00000 98 D11 0.00037 0.05075 0.000001000.00000 99 D12 0.05734 -0.03469 0.000001000.00000 100 D13 0.09231 -0.10257 0.000001000.00000 101 D14 -0.05723 0.06005 0.000001000.00000 102 D15 0.02580 -0.04894 0.000001000.00000 103 D16 0.00747 -0.04627 0.000001000.00000 104 D17 -0.03130 0.00460 0.000001000.00000 105 D18 0.01990 -0.02619 0.000001000.00000 106 D19 0.02453 -0.00806 0.000001000.00000 107 D20 0.00790 0.02128 0.000001000.00000 108 D21 0.03768 -0.05402 0.000001000.00000 109 D22 0.04231 -0.03589 0.000001000.00000 110 D23 0.02568 -0.00655 0.000001000.00000 111 D24 0.06537 -0.05122 0.000001000.00000 112 D25 0.07000 -0.03309 0.000001000.00000 113 D26 0.05337 -0.00374 0.000001000.00000 114 D27 -0.13187 0.10905 0.000001000.00000 115 D28 0.02724 -0.02259 0.000001000.00000 116 D29 -0.04365 0.04516 0.000001000.00000 117 D30 -0.15426 0.10672 0.000001000.00000 118 D31 0.00484 -0.02492 0.000001000.00000 119 D32 -0.06605 0.04283 0.000001000.00000 120 D33 0.14945 -0.10117 0.000001000.00000 121 D34 0.15247 -0.10566 0.000001000.00000 122 D35 0.14914 -0.11450 0.000001000.00000 123 D36 -0.00689 0.02891 0.000001000.00000 124 D37 -0.00388 0.02442 0.000001000.00000 125 D38 -0.00720 0.01558 0.000001000.00000 126 D39 0.06012 -0.04351 0.000001000.00000 127 D40 0.06313 -0.04800 0.000001000.00000 128 D41 0.05981 -0.05685 0.000001000.00000 129 D42 0.01602 0.00707 0.000001000.00000 130 D43 0.03610 -0.01450 0.000001000.00000 131 D44 0.03879 -0.00911 0.000001000.00000 132 D45 -0.00582 0.01279 0.000001000.00000 133 D46 0.01426 -0.00879 0.000001000.00000 134 D47 0.01695 -0.00339 0.000001000.00000 135 D48 0.00918 0.00428 0.000001000.00000 136 D49 0.02926 -0.01730 0.000001000.00000 137 D50 0.03195 -0.01190 0.000001000.00000 138 D51 -0.03236 -0.00431 0.000001000.00000 139 D52 -0.03242 -0.01882 0.000001000.00000 140 D53 -0.04060 0.00776 0.000001000.00000 141 D54 -0.03404 -0.00584 0.000001000.00000 142 D55 -0.03410 -0.02035 0.000001000.00000 143 D56 -0.04228 0.00624 0.000001000.00000 144 D57 -0.02555 -0.01008 0.000001000.00000 145 D58 -0.02562 -0.02459 0.000001000.00000 146 D59 -0.03379 0.00200 0.000001000.00000 147 D60 -0.01801 0.00159 0.000001000.00000 148 D61 -0.03527 0.01249 0.000001000.00000 149 D62 -0.02517 0.00445 0.000001000.00000 150 D63 -0.09860 0.10549 0.000001000.00000 151 D64 0.04786 -0.05371 0.000001000.00000 152 D65 0.00749 0.02988 0.000001000.00000 153 D66 -0.10033 0.12478 0.000001000.00000 154 D67 0.04613 -0.03442 0.000001000.00000 155 D68 0.00576 0.04917 0.000001000.00000 156 D69 -0.09476 0.09672 0.000001000.00000 157 D70 0.05169 -0.06248 0.000001000.00000 158 D71 0.01132 0.02112 0.000001000.00000 159 D72 -0.01012 0.00792 0.000001000.00000 160 D73 -0.02749 0.00915 0.000001000.00000 161 D74 -0.03321 0.00785 0.000001000.00000 162 D75 0.00709 0.00872 0.000001000.00000 163 D76 -0.01029 0.00995 0.000001000.00000 164 D77 -0.01600 0.00865 0.000001000.00000 165 D78 -0.00518 0.01326 0.000001000.00000 166 D79 -0.02255 0.01450 0.000001000.00000 167 D80 -0.02827 0.01319 0.000001000.00000 168 D81 0.06513 -0.02129 0.000001000.00000 169 D82 0.10898 -0.11129 0.000001000.00000 170 D83 -0.00220 -0.01213 0.000001000.00000 171 D84 0.07656 -0.10710 0.000001000.00000 172 D85 -0.08420 0.04948 0.000001000.00000 173 D86 -0.07927 0.08984 0.000001000.00000 174 D87 -0.00051 -0.00513 0.000001000.00000 175 D88 -0.16126 0.15145 0.000001000.00000 176 D89 0.08351 -0.06778 0.000001000.00000 177 D90 0.16227 -0.16275 0.000001000.00000 178 D91 0.00151 -0.00617 0.000001000.00000 179 D92 0.01894 -0.02323 0.000001000.00000 180 D93 0.01736 -0.00246 0.000001000.00000 181 D94 -0.00332 -0.00097 0.000001000.00000 182 D95 0.00274 0.01759 0.000001000.00000 183 D96 0.00116 0.03836 0.000001000.00000 184 D97 0.15408 -0.15327 0.000001000.00000 185 D98 0.16014 -0.13471 0.000001000.00000 186 D99 0.15855 -0.11394 0.000001000.00000 187 D100 -0.10926 0.08084 0.000001000.00000 188 D101 0.07101 -0.09559 0.000001000.00000 189 D102 -0.05264 0.02066 0.000001000.00000 190 D103 -0.04729 0.06863 0.000001000.00000 191 D104 -0.00532 -0.00700 0.000001000.00000 192 D105 0.00004 0.04097 0.000001000.00000 193 D106 -0.16463 0.15222 0.000001000.00000 194 D107 -0.15928 0.20019 0.000001000.00000 195 D108 0.00694 0.01803 0.000001000.00000 196 D109 0.00280 -0.01959 0.000001000.00000 197 D110 -0.07110 0.02115 0.000001000.00000 198 D111 -0.00595 -0.02205 0.000001000.00000 199 D112 -0.00480 -0.03889 0.000001000.00000 200 D113 -0.02784 -0.00220 0.000001000.00000 201 D114 -0.08522 0.01440 0.000001000.00000 202 D115 -0.08681 0.03621 0.000001000.00000 RFO step: Lambda0=1.094125688D-06 Lambda=-9.78466656D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.03500357 RMS(Int)= 0.00152681 Iteration 2 RMS(Cart)= 0.00168865 RMS(Int)= 0.00064320 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00064319 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64028 0.00071 0.00000 0.00251 0.00190 2.64219 R2 2.66151 -0.01345 0.00000 -0.04464 -0.04456 2.61695 R3 2.08289 -0.00151 0.00000 -0.00691 -0.00697 2.07592 R4 5.51353 -0.00103 0.00000 0.12972 0.12916 5.64268 R5 2.60108 0.01536 0.00000 0.03304 0.03239 2.63347 R6 2.07703 0.00162 0.00000 0.00433 0.00433 2.08136 R7 2.82262 -0.00444 0.00000 -0.02058 -0.02109 2.80153 R8 2.07791 0.00250 0.00000 0.00418 0.00418 2.08209 R9 4.10972 -0.00038 0.00000 0.09568 0.09607 4.20579 R10 2.87085 0.00319 0.00000 0.01339 0.01435 2.88520 R11 2.12853 0.00009 0.00000 0.00278 0.00278 2.13131 R12 2.12066 -0.00001 0.00000 -0.00245 -0.00244 2.11821 R13 2.81936 -0.00012 0.00000 -0.00541 -0.00502 2.81434 R14 2.12732 0.00020 0.00000 0.00298 0.00298 2.13029 R15 2.12231 -0.00047 0.00000 -0.00286 -0.00286 2.11945 R16 2.08908 -0.00286 0.00000 -0.00951 -0.00951 2.07957 R17 4.07429 0.00205 0.00000 0.01447 0.01443 4.08871 R18 6.34889 -0.00086 0.00000 0.10277 0.10299 6.45188 R19 4.26078 0.00020 0.00000 0.15760 0.15799 4.41877 R20 2.65533 0.00329 0.00000 0.00212 0.00090 2.65623 R21 2.06791 -0.00093 0.00000 -0.00128 -0.00128 2.06663 R22 2.82407 -0.00412 0.00000 -0.01397 -0.01445 2.80962 R23 2.06566 0.00011 0.00000 -0.00177 -0.00191 2.06375 R24 2.81883 -0.00191 0.00000 -0.01280 -0.01259 2.80624 R25 2.66276 0.00189 0.00000 0.00892 0.00985 2.67261 R26 2.30525 0.00183 0.00000 0.00273 0.00273 2.30798 R27 2.66166 -0.00011 0.00000 -0.00268 -0.00224 2.65942 R28 2.30502 0.00229 0.00000 0.00278 0.00278 2.30780 A1 2.06435 0.00126 0.00000 0.00863 0.00835 2.07270 A2 2.09797 -0.00104 0.00000 -0.01044 -0.01083 2.08714 A3 1.73005 -0.00015 0.00000 0.00857 0.00830 1.73835 A4 2.10677 -0.00017 0.00000 -0.00208 -0.00174 2.10503 A5 1.27056 -0.00009 0.00000 -0.02739 -0.02758 1.24298 A6 1.55768 0.00065 0.00000 -0.00087 -0.00046 1.55721 A7 2.06031 -0.00085 0.00000 -0.00321 -0.00260 2.05771 A8 2.10597 -0.00088 0.00000 -0.00359 -0.00401 2.10196 A9 2.10485 0.00170 0.00000 0.00435 0.00400 2.10885 A10 2.09800 -0.00225 0.00000 -0.01035 -0.01042 2.08758 A11 2.08832 0.00251 0.00000 0.01321 0.01097 2.09929 A12 1.68661 -0.00177 0.00000 -0.01900 -0.01904 1.66758 A13 2.03275 -0.00012 0.00000 0.02486 0.02428 2.05703 A14 1.65612 0.00147 0.00000 0.00939 0.00881 1.66493 A15 1.70438 -0.00008 0.00000 -0.06389 -0.06301 1.64137 A16 1.98968 -0.00254 0.00000 -0.00675 -0.00685 1.98284 A17 1.87356 0.00072 0.00000 0.00542 0.00565 1.87921 A18 1.92471 -0.00026 0.00000 0.00258 0.00118 1.92589 A19 1.89807 0.00059 0.00000 -0.02344 -0.02379 1.87428 A20 1.91483 0.00198 0.00000 0.03457 0.03563 1.95046 A21 1.85773 -0.00038 0.00000 -0.01447 -0.01419 1.84354 A22 1.97367 0.00289 0.00000 0.00918 0.00912 1.98279 A23 1.90197 0.00013 0.00000 -0.01901 -0.01926 1.88270 A24 1.91910 -0.00109 0.00000 0.01501 0.01460 1.93370 A25 1.88075 -0.00159 0.00000 -0.02445 -0.02433 1.85643 A26 1.92702 -0.00091 0.00000 0.01991 0.01923 1.94625 A27 1.85709 0.00044 0.00000 -0.00290 -0.00259 1.85450 A28 2.08917 0.00139 0.00000 -0.01233 -0.01280 2.07637 A29 2.09898 -0.00175 0.00000 0.01111 0.01149 2.11047 A30 1.69208 0.00250 0.00000 0.02994 0.03032 1.72240 A31 2.02664 0.00019 0.00000 0.00919 0.00921 2.03585 A32 1.65580 -0.00180 0.00000 0.01043 0.01010 1.66590 A33 1.70992 -0.00033 0.00000 -0.06209 -0.06213 1.64780 A34 1.54327 -0.00003 0.00000 0.00192 0.00147 1.54474 A35 1.72813 -0.00039 0.00000 -0.03111 -0.03185 1.69628 A36 1.87626 -0.00051 0.00000 -0.00904 -0.00936 1.86690 A37 1.54768 0.00182 0.00000 -0.00179 -0.00187 1.54581 A38 1.75556 -0.00130 0.00000 0.01472 0.01538 1.77094 A39 2.19984 -0.00089 0.00000 -0.00790 -0.00759 2.19225 A40 1.86250 0.00205 0.00000 0.01026 0.00956 1.87206 A41 2.10598 -0.00141 0.00000 -0.00413 -0.00388 2.10210 A42 1.87824 0.00012 0.00000 0.00209 0.00252 1.88077 A43 1.53590 -0.00129 0.00000 -0.00079 -0.00088 1.53502 A44 1.75515 0.00114 0.00000 -0.00804 -0.00780 1.74736 A45 2.19783 0.00094 0.00000 -0.02160 -0.02199 2.17584 A46 1.86846 -0.00086 0.00000 -0.00104 -0.00246 1.86600 A47 2.10749 0.00006 0.00000 0.02696 0.02861 2.13610 A48 1.83438 0.00031 0.00000 0.00828 0.00742 1.84180 A49 1.90783 -0.00153 0.00000 -0.00708 -0.00992 1.89791 A50 2.35325 -0.00035 0.00000 0.00534 0.00670 2.35995 A51 2.02198 0.00188 0.00000 0.00198 0.00334 2.02532 A52 1.17288 0.00006 0.00000 -0.02220 -0.02232 1.15056 A53 1.64504 0.00036 0.00000 0.03830 0.03769 1.68272 A54 1.89956 -0.00096 0.00000 -0.01366 -0.01362 1.88594 A55 1.90947 -0.00179 0.00000 -0.01033 -0.01110 1.89837 A56 2.35004 -0.00007 0.00000 0.00061 0.00018 2.35022 A57 2.02360 0.00186 0.00000 0.00973 0.01093 2.03453 A58 1.87647 0.00213 0.00000 0.00924 0.00521 1.88168 A59 1.17866 0.00028 0.00000 0.00933 0.00939 1.18805 D1 -0.01043 0.00013 0.00000 -0.02928 -0.02945 -0.03988 D2 2.96595 0.00001 0.00000 -0.04553 -0.04588 2.92006 D3 -2.97370 -0.00018 0.00000 -0.00472 -0.00459 -2.97829 D4 0.00268 -0.00030 0.00000 -0.02097 -0.02102 -0.01835 D5 -1.32470 0.00027 0.00000 -0.00279 -0.00253 -1.32722 D6 1.65168 0.00015 0.00000 -0.01904 -0.01896 1.63272 D7 0.59235 -0.00018 0.00000 0.03356 0.03329 0.62564 D8 -2.95304 -0.00059 0.00000 0.05808 0.05824 -2.89481 D9 -1.14723 0.00013 0.00000 0.00611 0.00646 -1.14077 D10 -2.72850 0.00004 0.00000 0.00799 0.00722 -2.72128 D11 0.00929 -0.00037 0.00000 0.03251 0.03216 0.04146 D12 1.81511 0.00035 0.00000 -0.01946 -0.01961 1.79550 D13 2.18511 -0.00078 0.00000 0.02650 0.02563 2.21074 D14 -1.36029 -0.00119 0.00000 0.05102 0.05058 -1.30971 D15 1.93676 0.00039 0.00000 0.01019 0.00995 1.94671 D16 -1.02213 -0.00007 0.00000 0.03428 0.03426 -0.98787 D17 0.18917 0.00028 0.00000 0.00170 0.00161 0.19078 D18 1.30698 0.00077 0.00000 -0.00485 -0.00470 1.30228 D19 -0.60025 0.00288 0.00000 0.02092 0.02243 -0.57782 D20 -2.68187 0.00095 0.00000 -0.00251 -0.00201 -2.68388 D21 -0.73346 -0.00058 0.00000 -0.01098 -0.01062 -0.74409 D22 -2.64070 0.00152 0.00000 0.01480 0.01651 -2.62419 D23 1.56087 -0.00040 0.00000 -0.00863 -0.00793 1.55293 D24 -2.87315 -0.00018 0.00000 -0.01493 -0.01513 -2.88828 D25 1.50280 0.00193 0.00000 0.01085 0.01200 1.51480 D26 -0.57882 0.00000 0.00000 -0.01258 -0.01244 -0.59126 D27 -0.58565 -0.00025 0.00000 0.00759 0.00739 -0.57826 D28 2.94608 -0.00064 0.00000 -0.07870 -0.07903 2.86705 D29 1.15294 -0.00009 0.00000 0.00481 0.00413 1.15707 D30 2.72105 0.00012 0.00000 0.02461 0.02468 2.74573 D31 -0.03040 -0.00027 0.00000 -0.06168 -0.06174 -0.09214 D32 -1.82354 0.00028 0.00000 0.02183 0.02143 -1.80212 D33 0.57934 -0.00175 0.00000 0.00127 0.00103 0.58038 D34 -1.52400 -0.00141 0.00000 0.03123 0.03118 -1.49282 D35 2.74224 -0.00122 0.00000 0.04403 0.04426 2.78650 D36 -2.94041 -0.00078 0.00000 0.08271 0.08275 -2.85766 D37 1.23943 -0.00044 0.00000 0.11267 0.11290 1.35233 D38 -0.77752 -0.00026 0.00000 0.12547 0.12598 -0.65154 D39 -1.17651 -0.00012 0.00000 0.01988 0.02003 -1.15648 D40 3.00334 0.00021 0.00000 0.04984 0.05018 3.05351 D41 0.98639 0.00040 0.00000 0.06264 0.06326 1.04964 D42 -1.02172 0.00218 0.00000 -0.00645 -0.00611 -1.02783 D43 3.04103 0.00163 0.00000 0.01650 0.01719 3.05822 D44 0.93049 0.00174 0.00000 -0.01027 -0.01124 0.91925 D45 1.09396 -0.00015 0.00000 -0.01850 -0.01838 1.07558 D46 -1.12648 -0.00069 0.00000 0.00445 0.00492 -1.12156 D47 3.04616 -0.00058 0.00000 -0.02231 -0.02351 3.02265 D48 -3.13723 0.00001 0.00000 -0.00187 -0.00208 -3.13932 D49 0.92551 -0.00054 0.00000 0.02107 0.02122 0.94673 D50 -1.18503 -0.00042 0.00000 -0.00569 -0.00721 -1.19224 D51 -0.01546 -0.00048 0.00000 -0.00062 -0.00070 -0.01615 D52 -2.10657 -0.00041 0.00000 0.03744 0.03713 -2.06944 D53 2.14738 -0.00040 0.00000 0.04341 0.04328 2.19066 D54 2.07411 -0.00078 0.00000 -0.01464 -0.01425 2.05987 D55 -0.01700 -0.00072 0.00000 0.02341 0.02358 0.00658 D56 -2.04623 -0.00070 0.00000 0.02938 0.02973 -2.01650 D57 -2.18367 0.00019 0.00000 -0.02609 -0.02561 -2.20927 D58 2.00841 0.00025 0.00000 0.01196 0.01222 2.02063 D59 -0.02083 0.00027 0.00000 0.01793 0.01837 -0.00246 D60 -0.60401 0.00030 0.00000 -0.06493 -0.06401 -0.66803 D61 1.60154 -0.00172 0.00000 -0.04677 -0.04544 1.55611 D62 -2.63088 -0.00021 0.00000 -0.06461 -0.06342 -2.69430 D63 -0.54800 -0.00171 0.00000 -0.02185 -0.02151 -0.56951 D64 2.98119 -0.00087 0.00000 -0.04608 -0.04619 2.93499 D65 1.21232 0.00041 0.00000 0.01693 0.01716 1.22947 D66 1.55523 -0.00084 0.00000 -0.05665 -0.05628 1.49895 D67 -1.19877 0.00001 0.00000 -0.08088 -0.08097 -1.27974 D68 -2.96764 0.00128 0.00000 -0.01788 -0.01762 -2.98526 D69 -2.70649 -0.00171 0.00000 -0.06335 -0.06321 -2.76971 D70 0.82270 -0.00086 0.00000 -0.08758 -0.08790 0.73479 D71 -0.94618 0.00041 0.00000 -0.02457 -0.02455 -0.97073 D72 0.98793 0.00152 0.00000 -0.01507 -0.01529 0.97264 D73 -3.06864 0.00115 0.00000 -0.02614 -0.02601 -3.09465 D74 -0.95725 -0.00003 0.00000 -0.02947 -0.02901 -0.98626 D75 -1.11959 0.00002 0.00000 -0.00962 -0.00995 -1.12954 D76 1.10702 -0.00035 0.00000 -0.02068 -0.02067 1.08635 D77 -3.06477 -0.00153 0.00000 -0.02402 -0.02367 -3.08844 D78 3.11699 0.00024 0.00000 -0.01070 -0.01124 3.10575 D79 -0.93958 -0.00013 0.00000 -0.02176 -0.02196 -0.96154 D80 1.17181 -0.00131 0.00000 -0.02509 -0.02496 1.14685 D81 -0.50830 -0.00009 0.00000 -0.01523 -0.01503 -0.52333 D82 -0.34576 -0.00073 0.00000 0.06840 0.06810 -0.27767 D83 0.00686 0.00246 0.00000 0.02164 0.02151 0.02837 D84 1.76358 0.00129 0.00000 0.01234 0.01234 1.77593 D85 -1.86715 0.00149 0.00000 0.03030 0.03032 -1.83683 D86 -1.76476 0.00089 0.00000 0.03502 0.03489 -1.72987 D87 -0.00804 -0.00028 0.00000 0.02571 0.02573 0.01769 D88 2.64441 -0.00008 0.00000 0.04368 0.04370 2.68812 D89 1.87796 0.00166 0.00000 0.03884 0.03898 1.91694 D90 -2.64850 0.00048 0.00000 0.02954 0.02981 -2.61869 D91 0.00395 0.00069 0.00000 0.04751 0.04778 0.05174 D92 1.94694 -0.00120 0.00000 0.03367 0.03331 1.98025 D93 -1.20903 -0.00113 0.00000 0.03474 0.03460 -1.17443 D94 -1.51685 -0.00202 0.00000 -0.00583 -0.00605 -1.52290 D95 -0.00885 -0.00078 0.00000 0.03435 0.03411 0.02526 D96 3.11836 -0.00071 0.00000 0.03542 0.03540 -3.12943 D97 2.09331 -0.00141 0.00000 -0.00063 -0.00065 2.09267 D98 -2.68188 -0.00017 0.00000 0.03955 0.03951 -2.64236 D99 0.44534 -0.00010 0.00000 0.04062 0.04080 0.48614 D100 -1.25156 0.00015 0.00000 -0.04285 -0.04284 -1.29440 D101 2.44004 0.00009 0.00000 -0.05351 -0.05265 2.38739 D102 -1.95762 -0.00069 0.00000 -0.11372 -0.11305 -2.07066 D103 1.20208 -0.00058 0.00000 -0.13224 -0.13215 1.06994 D104 0.00212 -0.00038 0.00000 -0.11506 -0.11423 -0.11211 D105 -3.12137 -0.00027 0.00000 -0.13358 -0.13333 3.02849 D106 2.68507 0.00013 0.00000 -0.11404 -0.11356 2.57151 D107 -0.43842 0.00024 0.00000 -0.13256 -0.13266 -0.57107 D108 -0.00764 -0.00012 0.00000 0.13559 0.13552 0.12787 D109 3.11968 -0.00023 0.00000 0.15025 0.15056 -3.01294 D110 1.18489 0.00086 0.00000 -0.11542 -0.11611 1.06878 D111 0.01013 0.00055 0.00000 -0.10597 -0.10564 -0.09551 D112 -3.12008 0.00051 0.00000 -0.10677 -0.10661 3.05650 D113 0.19543 -0.00014 0.00000 -0.00082 -0.00089 0.19454 D114 1.52540 -0.00095 0.00000 -0.04479 -0.04502 1.48038 D115 -1.63127 -0.00090 0.00000 -0.04379 -0.04380 -1.67507 Item Value Threshold Converged? Maximum Force 0.015360 0.000450 NO RMS Force 0.001872 0.000300 NO Maximum Displacement 0.279159 0.001800 NO RMS Displacement 0.035036 0.001200 NO Predicted change in Energy=-3.260689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867201 0.485390 -0.111380 2 6 0 -0.460844 0.384733 -1.445421 3 6 0 0.630717 -0.431873 -1.734710 4 6 0 1.730865 -0.560394 -0.749326 5 6 0 1.264432 -0.477813 0.702118 6 6 0 -0.202153 -0.262351 0.845881 7 1 0 -1.810831 0.992757 0.131328 8 1 0 -1.088429 0.794905 -2.252265 9 1 0 -0.623959 -0.394634 1.853648 10 1 0 0.828438 -0.748422 -2.771363 11 1 0 1.764518 0.414491 1.175952 12 1 0 1.607181 -1.374504 1.282096 13 1 0 2.446939 0.293614 -0.922343 14 1 0 2.321025 -1.493355 -0.943575 15 6 0 -0.767449 -2.237854 0.168218 16 6 0 -0.373226 -2.338349 -1.177235 17 1 0 -0.227710 -2.655516 1.022755 18 1 0 0.518288 -2.864113 -1.525703 19 6 0 -1.606477 -2.233353 -1.997775 20 6 0 -2.251122 -2.143603 0.187348 21 8 0 -2.726883 -2.221921 -1.134780 22 8 0 -3.092809 -2.030735 1.064982 23 8 0 -1.849015 -2.157917 -3.192403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398185 0.000000 3 C 2.391720 1.393570 0.000000 4 C 2.872383 2.486243 1.482507 0.000000 5 C 2.476570 2.886604 2.518300 1.526784 0.000000 6 C 1.384830 2.394932 2.716957 2.523900 1.489283 7 H 1.098529 2.162936 3.387155 3.966288 3.456243 8 H 2.174426 1.101409 2.174468 3.470459 3.985492 9 H 2.166782 3.393799 3.801566 3.513993 2.213359 10 H 3.387180 2.168966 1.101792 2.222243 3.511180 11 H 2.930562 3.438708 3.236323 2.158293 1.127303 12 H 3.394635 3.848505 3.308043 2.191973 1.121564 13 H 3.417303 2.955861 2.117766 1.127841 2.152277 14 H 3.843535 3.393797 2.147040 1.120909 2.203638 15 C 2.739376 3.094479 2.972805 3.146003 2.740681 16 C 3.058358 2.737659 2.225607 2.787729 3.110544 17 H 3.400073 3.922927 3.644872 3.371324 2.659264 18 H 3.890893 3.394134 2.443790 2.716657 3.348782 19 C 3.390660 2.910661 2.884366 3.936404 4.314332 20 C 2.985980 3.501930 3.863847 4.386358 3.924151 21 O 3.440247 3.467864 3.851969 4.772921 4.727230 22 O 3.559219 4.366217 4.925370 5.359239 4.639912 23 O 4.176569 3.382903 3.354574 4.619118 5.261520 6 7 8 9 10 6 C 0.000000 7 H 2.161880 0.000000 8 H 3.391428 2.498505 0.000000 9 H 1.100461 2.509961 4.299914 0.000000 10 H 3.792470 4.292209 2.515095 4.860591 0.000000 11 H 2.105910 3.769449 4.476236 2.611278 4.220179 12 H 2.168147 4.314046 4.946146 2.502959 4.174799 13 H 3.233172 4.441579 3.810356 4.196453 2.669131 14 H 3.329257 4.940486 4.309661 4.207681 2.474580 15 C 2.163653 3.395122 3.893507 2.501744 3.661475 16 C 2.903795 3.856852 3.388876 3.609314 2.552079 17 H 2.399828 4.075635 4.834459 2.441103 4.375818 18 H 3.593411 4.800623 4.061753 4.338556 2.474673 19 C 3.734080 3.870740 3.082772 4.379463 2.955041 20 C 2.858504 3.167609 3.992292 2.912578 4.492681 21 O 3.759946 3.574400 3.610339 4.085581 4.182094 22 O 3.395744 3.414188 4.796447 3.064970 5.633652 23 O 4.755319 4.579890 3.190847 5.483845 3.054948 11 12 13 14 15 11 H 0.000000 12 H 1.799035 0.000000 13 H 2.209785 2.889180 0.000000 14 H 2.905508 2.340365 1.791526 0.000000 15 C 3.802804 2.761334 4.234376 3.365863 0.000000 16 C 4.205421 3.301411 3.865945 2.833302 1.405616 17 H 3.662975 2.252793 4.431086 3.422444 1.093614 18 H 4.427333 3.359815 3.748997 2.338314 2.216910 19 C 5.333595 4.671486 4.896152 4.133305 2.322825 20 C 4.862772 4.083686 5.407700 4.754613 1.486787 21 O 5.697617 5.034235 5.756864 5.103798 2.353177 22 O 5.439216 4.750546 6.327785 5.799369 2.500876 23 O 6.225546 5.707904 5.442279 4.784152 3.531282 16 17 18 19 20 16 C 0.000000 17 H 2.227493 0.000000 18 H 1.092087 2.663581 0.000000 19 C 1.484998 3.347062 2.266128 0.000000 20 C 2.329486 2.248145 3.335162 2.279997 0.000000 21 O 2.356917 3.329989 3.331121 1.414285 1.407304 22 O 3.538120 2.932733 4.521745 3.410383 1.221236 23 O 2.504278 4.543544 2.980054 1.221331 3.403617 21 22 23 21 O 0.000000 22 O 2.238170 0.000000 23 O 2.237982 4.437175 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 -0.865673 0.632774 1.465394 2 6 0 -0.932613 -0.762059 1.395520 3 6 0 -1.414129 -1.333642 0.219309 4 6 0 -2.461035 -0.631650 -0.561090 5 6 0 -2.354224 0.890048 -0.497110 6 6 0 -1.232308 1.373852 0.354478 7 1 0 -0.350707 1.109369 2.310636 8 1 0 -0.458355 -1.382953 2.171840 9 1 0 -0.981457 2.442737 0.279826 10 1 0 -1.248392 -2.403177 0.012977 11 1 0 -3.301064 1.283920 -0.028953 12 1 0 -2.307279 1.329571 -1.527897 13 1 0 -3.461675 -0.917859 -0.126544 14 1 0 -2.473692 -1.003108 -1.618585 15 6 0 0.336945 0.740072 -0.993544 16 6 0 0.282263 -0.663098 -1.055818 17 1 0 -0.066861 1.426890 -1.742686 18 1 0 -0.160877 -1.231682 -1.876180 19 6 0 1.425875 -1.175803 -0.259260 20 6 0 1.554481 1.100225 -0.219960 21 8 0 2.227869 -0.081712 0.140704 22 8 0 2.066142 2.150601 0.135468 23 8 0 1.802596 -2.278642 0.106084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2599638 0.8427725 0.6424501 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 467.4218443710 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 -0.011154 0.003407 0.019132 Ang= -2.57 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) = -0.495320288866E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-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 -0.007242173 0.000377065 0.001294277 2 6 0.007663624 -0.005735831 -0.006243788 3 6 -0.009480134 0.003853194 -0.001679835 4 6 0.002950817 0.000477873 0.002500343 5 6 0.002741700 0.000228303 -0.000839527 6 6 0.004749798 0.000858494 0.004026431 7 1 -0.001811077 0.001219639 0.000673783 8 1 0.000472792 -0.000026962 0.000641172 9 1 -0.000028526 0.002173331 0.001599636 10 1 0.001882933 0.002314126 0.000131148 11 1 0.000704669 -0.000390452 0.001205829 12 1 -0.001531123 -0.000524063 -0.001397447 13 1 0.000025466 0.000043654 -0.001916002 14 1 -0.001467882 -0.001763134 0.002278339 15 6 0.003478743 -0.006136861 -0.005011178 16 6 -0.000456294 -0.001649945 0.007998071 17 1 0.000078182 0.001212273 0.000579378 18 1 0.000408021 0.003019652 -0.002945264 19 6 -0.002907938 -0.002758917 -0.002936645 20 6 -0.002529382 0.000376855 0.001353335 21 8 0.001022646 0.005148996 -0.002275586 22 8 0.000918653 -0.000814115 -0.001636846 23 8 0.000356485 -0.001503175 0.002600375 ------------------------------------------------------------------- Cartesian Forces: Max 0.009480134 RMS 0.003043011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006038938 RMS 0.001042998 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 15 16 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 --- -0.05159 0.00088 0.00145 0.00556 0.00794 Eigenvalues --- 0.01075 0.01476 0.02076 0.02539 0.02726 Eigenvalues --- 0.02827 0.03019 0.03083 0.03449 0.03576 Eigenvalues --- 0.03708 0.04271 0.04387 0.04868 0.05352 Eigenvalues --- 0.05491 0.05880 0.06156 0.06411 0.07083 Eigenvalues --- 0.07198 0.07440 0.08189 0.08625 0.08821 Eigenvalues --- 0.09980 0.10275 0.10740 0.10887 0.12555 Eigenvalues --- 0.13129 0.14714 0.15680 0.19018 0.22603 Eigenvalues --- 0.24201 0.25059 0.27268 0.30427 0.31300 Eigenvalues --- 0.31421 0.31462 0.31730 0.32229 0.32342 Eigenvalues --- 0.32694 0.32729 0.33289 0.34011 0.34123 Eigenvalues --- 0.36075 0.39979 0.41740 0.46855 0.49422 Eigenvalues --- 0.62038 0.88061 1.004701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R9 R4 D107 D88 1 0.50449 0.44125 0.20150 0.17267 0.15727 D90 D97 D106 D98 D30 1 -0.15645 -0.15380 0.13488 -0.12516 0.11229 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03065 0.07000 0.00387 -0.05159 2 R2 0.05545 -0.10085 0.00000 0.00088 3 R3 -0.00511 0.00001 -0.00033 0.00145 4 R4 0.16294 0.20150 0.00192 0.00556 5 R5 0.04639 -0.10721 -0.00371 0.00794 6 R6 -0.00278 -0.00189 0.00314 0.01075 7 R7 0.01925 -0.02550 0.00090 0.01476 8 R8 0.00658 -0.00517 -0.00118 0.02076 9 R9 -0.25182 0.44125 0.00010 0.02539 10 R10 0.00399 -0.00831 -0.00084 0.02726 11 R11 -0.00271 -0.00435 0.00001 0.02827 12 R12 -0.00136 0.00235 -0.00056 0.03019 13 R13 0.02200 -0.02830 -0.00136 0.03083 14 R14 -0.00295 -0.00195 -0.00067 0.03449 15 R15 -0.00117 -0.00168 0.00051 0.03576 16 R16 0.00690 -0.00689 -0.00048 0.03708 17 R17 -0.26402 0.50449 0.00019 0.04271 18 R18 0.41809 0.00066 0.00140 0.04387 19 R19 0.13654 0.03202 -0.00160 0.04868 20 R20 0.06148 -0.07990 0.00114 0.05352 21 R21 0.01259 -0.00525 -0.00038 0.05491 22 R22 0.00451 -0.00545 0.00089 0.05880 23 R23 0.00823 -0.00808 -0.00066 0.06156 24 R24 0.00566 0.01246 0.00142 0.06411 25 R25 0.00147 0.01664 -0.00062 0.07083 26 R26 0.00075 0.00906 -0.00015 0.07198 27 R27 -0.00035 0.02116 -0.00091 0.07440 28 R28 0.00020 0.00934 0.00062 0.08189 29 A1 -0.01612 0.02078 -0.00053 0.08625 30 A2 0.03094 -0.01576 0.00032 0.08821 31 A3 0.00258 -0.02291 -0.00027 0.09980 32 A4 -0.01027 -0.00627 -0.00078 0.10275 33 A5 -0.07950 0.06451 0.00093 0.10740 34 A6 0.08986 -0.04510 -0.00057 0.10887 35 A7 -0.01659 0.02151 0.00033 0.12555 36 A8 0.02482 -0.02381 0.00206 0.13129 37 A9 -0.00413 0.00253 -0.00110 0.14714 38 A10 -0.03856 0.01672 -0.00050 0.15680 39 A11 -0.00797 0.01454 -0.00094 0.19018 40 A12 0.05837 -0.03292 -0.00022 0.22603 41 A13 -0.00036 0.00784 0.00060 0.24201 42 A14 0.05423 -0.04176 -0.00003 0.25059 43 A15 0.04475 -0.05658 0.00088 0.27268 44 A16 -0.01963 0.01805 -0.00065 0.30427 45 A17 0.00686 -0.00940 0.00035 0.31300 46 A18 -0.00291 0.01104 -0.00104 0.31421 47 A19 0.00612 -0.00360 0.00024 0.31462 48 A20 0.00951 -0.02195 -0.00054 0.31730 49 A21 0.00193 0.00482 0.00110 0.32229 50 A22 -0.01098 0.02050 -0.00013 0.32342 51 A23 0.00317 0.00296 0.00006 0.32694 52 A24 0.00332 -0.00227 -0.00011 0.32729 53 A25 0.00774 -0.00669 -0.00048 0.33289 54 A26 -0.00643 0.00555 -0.00055 0.34011 55 A27 0.00486 -0.02350 0.00000 0.34123 56 A28 -0.03995 0.01251 -0.00456 0.36075 57 A29 -0.01467 0.02964 0.00021 0.39979 58 A30 0.07034 -0.04314 -0.00036 0.41740 59 A31 0.00181 0.01277 0.01046 0.46855 60 A32 0.04931 -0.04102 -0.00200 0.49422 61 A33 0.02377 -0.06496 0.00177 0.62038 62 A34 -0.07872 0.05031 -0.00081 0.88061 63 A35 -0.05665 0.05649 -0.00289 1.00470 64 A36 -0.01211 -0.02648 0.000001000.00000 65 A37 0.08549 -0.07407 0.000001000.00000 66 A38 0.08222 -0.04765 0.000001000.00000 67 A39 -0.04337 0.03125 0.000001000.00000 68 A40 -0.00737 0.02707 0.000001000.00000 69 A41 -0.02986 0.01818 0.000001000.00000 70 A42 0.02077 -0.00660 0.000001000.00000 71 A43 0.06640 -0.07996 0.000001000.00000 72 A44 0.07129 -0.06090 0.000001000.00000 73 A45 -0.04361 0.04594 0.000001000.00000 74 A46 -0.01129 0.00771 0.000001000.00000 75 A47 -0.02293 0.01977 0.000001000.00000 76 A48 -0.04007 0.04960 0.000001000.00000 77 A49 0.00681 -0.01316 0.000001000.00000 78 A50 0.00059 0.01440 0.000001000.00000 79 A51 -0.00740 -0.00121 0.000001000.00000 80 A52 -0.06877 0.03982 0.000001000.00000 81 A53 0.02408 0.00586 0.000001000.00000 82 A54 0.04639 -0.05179 0.000001000.00000 83 A55 0.00499 -0.01751 0.000001000.00000 84 A56 0.00312 0.03074 0.000001000.00000 85 A57 -0.00812 -0.01302 0.000001000.00000 86 A58 0.00834 -0.00964 0.000001000.00000 87 A59 -0.02751 0.04346 0.000001000.00000 88 D1 -0.00633 -0.01048 0.000001000.00000 89 D2 0.01823 -0.00868 0.000001000.00000 90 D3 -0.03001 -0.00292 0.000001000.00000 91 D4 -0.00545 -0.00112 0.000001000.00000 92 D5 0.08329 -0.07244 0.000001000.00000 93 D6 0.10785 -0.07064 0.000001000.00000 94 D7 0.12493 -0.09733 0.000001000.00000 95 D8 -0.03351 0.07040 0.000001000.00000 96 D9 0.03584 -0.02688 0.000001000.00000 97 D10 0.15379 -0.10606 0.000001000.00000 98 D11 -0.00465 0.06167 0.000001000.00000 99 D12 0.06470 -0.03560 0.000001000.00000 100 D13 0.09010 -0.09636 0.000001000.00000 101 D14 -0.06834 0.07137 0.000001000.00000 102 D15 0.02622 -0.04993 0.000001000.00000 103 D16 0.00266 -0.04540 0.000001000.00000 104 D17 -0.03129 0.00389 0.000001000.00000 105 D18 0.02158 -0.02528 0.000001000.00000 106 D19 0.02483 -0.00257 0.000001000.00000 107 D20 0.00801 0.02593 0.000001000.00000 108 D21 0.04056 -0.05497 0.000001000.00000 109 D22 0.04382 -0.03226 0.000001000.00000 110 D23 0.02700 -0.00376 0.000001000.00000 111 D24 0.07010 -0.05163 0.000001000.00000 112 D25 0.07336 -0.02892 0.000001000.00000 113 D26 0.05654 -0.00042 0.000001000.00000 114 D27 -0.13569 0.11123 0.000001000.00000 115 D28 0.04091 -0.03728 0.000001000.00000 116 D29 -0.04530 0.04626 0.000001000.00000 117 D30 -0.16350 0.11229 0.000001000.00000 118 D31 0.01310 -0.03623 0.000001000.00000 119 D32 -0.07311 0.04731 0.000001000.00000 120 D33 0.14946 -0.10268 0.000001000.00000 121 D34 0.14907 -0.10275 0.000001000.00000 122 D35 0.14448 -0.10902 0.000001000.00000 123 D36 -0.02401 0.04339 0.000001000.00000 124 D37 -0.02441 0.04332 0.000001000.00000 125 D38 -0.02899 0.03705 0.000001000.00000 126 D39 0.05666 -0.04277 0.000001000.00000 127 D40 0.05626 -0.04284 0.000001000.00000 128 D41 0.05168 -0.04911 0.000001000.00000 129 D42 0.01721 0.00858 0.000001000.00000 130 D43 0.03531 -0.00964 0.000001000.00000 131 D44 0.04102 -0.01032 0.000001000.00000 132 D45 -0.00319 0.01309 0.000001000.00000 133 D46 0.01490 -0.00513 0.000001000.00000 134 D47 0.02061 -0.00582 0.000001000.00000 135 D48 0.01012 0.00727 0.000001000.00000 136 D49 0.02821 -0.01095 0.000001000.00000 137 D50 0.03392 -0.01163 0.000001000.00000 138 D51 -0.03029 -0.00017 0.000001000.00000 139 D52 -0.03549 -0.00597 0.000001000.00000 140 D53 -0.04496 0.02175 0.000001000.00000 141 D54 -0.02941 -0.00347 0.000001000.00000 142 D55 -0.03461 -0.00928 0.000001000.00000 143 D56 -0.04408 0.01844 0.000001000.00000 144 D57 -0.01838 -0.01157 0.000001000.00000 145 D58 -0.02358 -0.01737 0.000001000.00000 146 D59 -0.03305 0.01035 0.000001000.00000 147 D60 -0.00455 -0.01198 0.000001000.00000 148 D61 -0.02551 0.00366 0.000001000.00000 149 D62 -0.01223 -0.00903 0.000001000.00000 150 D63 -0.09921 0.09811 0.000001000.00000 151 D64 0.05561 -0.06619 0.000001000.00000 152 D65 0.00282 0.02647 0.000001000.00000 153 D66 -0.09649 0.10908 0.000001000.00000 154 D67 0.05832 -0.05523 0.000001000.00000 155 D68 0.00554 0.03743 0.000001000.00000 156 D69 -0.08954 0.08008 0.000001000.00000 157 D70 0.06527 -0.08422 0.000001000.00000 158 D71 0.01249 0.00843 0.000001000.00000 159 D72 -0.00714 0.00782 0.000001000.00000 160 D73 -0.02466 0.00893 0.000001000.00000 161 D74 -0.02878 0.00679 0.000001000.00000 162 D75 0.00845 0.01313 0.000001000.00000 163 D76 -0.00906 0.01425 0.000001000.00000 164 D77 -0.01319 0.01210 0.000001000.00000 165 D78 -0.00360 0.01534 0.000001000.00000 166 D79 -0.02111 0.01645 0.000001000.00000 167 D80 -0.02524 0.01431 0.000001000.00000 168 D81 0.06976 -0.01944 0.000001000.00000 169 D82 0.09972 -0.09250 0.000001000.00000 170 D83 -0.00463 -0.01474 0.000001000.00000 171 D84 0.07763 -0.10277 0.000001000.00000 172 D85 -0.08892 0.05346 0.000001000.00000 173 D86 -0.08761 0.08907 0.000001000.00000 174 D87 -0.00535 0.00104 0.000001000.00000 175 D88 -0.17190 0.15727 0.000001000.00000 176 D89 0.07995 -0.06842 0.000001000.00000 177 D90 0.16221 -0.15645 0.000001000.00000 178 D91 -0.00434 -0.00022 0.000001000.00000 179 D92 0.01580 -0.01284 0.000001000.00000 180 D93 0.01468 0.00831 0.000001000.00000 181 D94 -0.00396 -0.00174 0.000001000.00000 182 D95 -0.00261 0.02690 0.000001000.00000 183 D96 -0.00373 0.04805 0.000001000.00000 184 D97 0.15837 -0.15380 0.000001000.00000 185 D98 0.15971 -0.12516 0.000001000.00000 186 D99 0.15859 -0.10401 0.000001000.00000 187 D100 -0.10451 0.06643 0.000001000.00000 188 D101 0.08489 -0.11136 0.000001000.00000 189 D102 -0.03805 0.00344 0.000001000.00000 190 D103 -0.02920 0.04123 0.000001000.00000 191 D104 0.00967 -0.02576 0.000001000.00000 192 D105 0.01852 0.01202 0.000001000.00000 193 D106 -0.15918 0.13488 0.000001000.00000 194 D107 -0.15032 0.17267 0.000001000.00000 195 D108 -0.00987 0.04132 0.000001000.00000 196 D109 -0.01682 0.01168 0.000001000.00000 197 D110 -0.05694 0.00187 0.000001000.00000 198 D111 0.00809 -0.04251 0.000001000.00000 199 D112 0.00890 -0.05971 0.000001000.00000 200 D113 -0.02742 -0.00346 0.000001000.00000 201 D114 -0.08067 0.00572 0.000001000.00000 202 D115 -0.08178 0.02812 0.000001000.00000 RFO step: Lambda0=2.880579324D-04 Lambda=-3.18705642D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02629045 RMS(Int)= 0.00081189 Iteration 2 RMS(Cart)= 0.00086843 RMS(Int)= 0.00037241 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00037241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64219 0.00506 0.00000 0.00029 -0.00007 2.64212 R2 2.61695 0.00378 0.00000 0.01467 0.01465 2.63160 R3 2.07592 0.00199 0.00000 0.00410 0.00407 2.07999 R4 5.64268 0.00035 0.00000 -0.10037 -0.10056 5.54212 R5 2.63347 -0.00604 0.00000 -0.00126 -0.00166 2.63180 R6 2.08136 -0.00075 0.00000 -0.00150 -0.00150 2.07986 R7 2.80153 0.00364 0.00000 0.01359 0.01320 2.81473 R8 2.08209 -0.00045 0.00000 0.00067 0.00067 2.08276 R9 4.20579 0.00144 0.00000 -0.08998 -0.08983 4.11596 R10 2.88520 -0.00034 0.00000 -0.00552 -0.00499 2.88021 R11 2.13131 0.00034 0.00000 -0.00184 -0.00184 2.12948 R12 2.11821 0.00015 0.00000 0.00206 0.00209 2.12030 R13 2.81434 0.00127 0.00000 0.00346 0.00368 2.81801 R14 2.13029 0.00051 0.00000 -0.00157 -0.00157 2.12873 R15 2.11945 -0.00077 0.00000 0.00081 0.00081 2.12026 R16 2.07957 0.00121 0.00000 0.00335 0.00335 2.08292 R17 4.08871 0.00231 0.00000 -0.00921 -0.00936 4.07935 R18 6.45188 -0.00017 0.00000 -0.06578 -0.06562 6.38626 R19 4.41877 -0.00065 0.00000 -0.11948 -0.11914 4.29964 R20 2.65623 -0.00324 0.00000 0.00355 0.00290 2.65913 R21 2.06663 0.00003 0.00000 -0.00070 -0.00070 2.06593 R22 2.80962 0.00286 0.00000 0.00508 0.00477 2.81439 R23 2.06375 -0.00049 0.00000 0.00091 0.00083 2.06457 R24 2.80624 0.00172 0.00000 0.00629 0.00643 2.81267 R25 2.67261 -0.00225 0.00000 -0.00832 -0.00778 2.66483 R26 2.30798 -0.00271 0.00000 -0.00189 -0.00189 2.30609 R27 2.65942 0.00075 0.00000 0.00191 0.00211 2.66153 R28 2.30780 -0.00151 0.00000 -0.00143 -0.00145 2.30635 A1 2.07270 -0.00164 0.00000 -0.00826 -0.00840 2.06429 A2 2.08714 0.00095 0.00000 0.01020 0.00997 2.09711 A3 1.73835 -0.00077 0.00000 -0.00795 -0.00810 1.73025 A4 2.10503 0.00078 0.00000 0.00312 0.00313 2.10816 A5 1.24298 0.00101 0.00000 0.02044 0.02036 1.26334 A6 1.55721 0.00009 0.00000 0.00982 0.01003 1.56724 A7 2.05771 0.00081 0.00000 0.00432 0.00469 2.06240 A8 2.10196 -0.00044 0.00000 -0.00147 -0.00171 2.10025 A9 2.10885 -0.00034 0.00000 -0.00060 -0.00083 2.10803 A10 2.08758 0.00095 0.00000 0.00273 0.00263 2.09021 A11 2.09929 -0.00030 0.00000 -0.00048 -0.00203 2.09726 A12 1.66758 0.00038 0.00000 0.01342 0.01338 1.68096 A13 2.05703 -0.00073 0.00000 -0.02108 -0.02164 2.03539 A14 1.66493 -0.00111 0.00000 -0.00302 -0.00335 1.66158 A15 1.64137 0.00099 0.00000 0.05253 0.05301 1.69438 A16 1.98284 0.00061 0.00000 -0.00050 -0.00054 1.98230 A17 1.87921 -0.00070 0.00000 -0.00619 -0.00601 1.87320 A18 1.92589 0.00004 0.00000 -0.00118 -0.00213 1.92376 A19 1.87428 0.00057 0.00000 0.02267 0.02250 1.89678 A20 1.95046 -0.00083 0.00000 -0.02367 -0.02308 1.92738 A21 1.84354 0.00032 0.00000 0.01128 0.01148 1.85503 A22 1.98279 -0.00042 0.00000 -0.00133 -0.00137 1.98142 A23 1.88270 0.00024 0.00000 0.01706 0.01679 1.89949 A24 1.93370 0.00023 0.00000 -0.01156 -0.01177 1.92193 A25 1.85643 0.00050 0.00000 0.01652 0.01654 1.87297 A26 1.94625 -0.00054 0.00000 -0.02033 -0.02073 1.92551 A27 1.85450 0.00007 0.00000 0.00283 0.00305 1.85755 A28 2.07637 0.00049 0.00000 0.01410 0.01384 2.09021 A29 2.11047 -0.00042 0.00000 -0.01573 -0.01560 2.09487 A30 1.72240 -0.00125 0.00000 -0.01998 -0.01975 1.70266 A31 2.03585 0.00010 0.00000 -0.00544 -0.00539 2.03046 A32 1.66590 -0.00028 0.00000 -0.01340 -0.01352 1.65238 A33 1.64780 0.00113 0.00000 0.05274 0.05276 1.70055 A34 1.54474 -0.00055 0.00000 -0.00983 -0.01004 1.53471 A35 1.69628 0.00037 0.00000 0.02435 0.02383 1.72011 A36 1.86690 0.00052 0.00000 0.00762 0.00747 1.87437 A37 1.54581 -0.00078 0.00000 0.00484 0.00477 1.55059 A38 1.77094 -0.00019 0.00000 -0.01420 -0.01394 1.75700 A39 2.19225 0.00031 0.00000 0.00478 0.00494 2.19719 A40 1.87206 -0.00065 0.00000 -0.00358 -0.00394 1.86812 A41 2.10210 0.00064 0.00000 -0.00093 -0.00076 2.10134 A42 1.88077 0.00057 0.00000 -0.00112 -0.00089 1.87987 A43 1.53502 -0.00016 0.00000 0.00235 0.00222 1.53724 A44 1.74736 -0.00060 0.00000 0.00771 0.00785 1.75521 A45 2.17584 0.00022 0.00000 0.01996 0.01974 2.19558 A46 1.86600 0.00086 0.00000 0.00287 0.00205 1.86805 A47 2.13610 -0.00105 0.00000 -0.02841 -0.02744 2.10867 A48 1.84180 0.00034 0.00000 -0.00985 -0.01043 1.83138 A49 1.89791 0.00030 0.00000 0.00557 0.00402 1.90193 A50 2.35995 -0.00001 0.00000 -0.00657 -0.00579 2.35416 A51 2.02532 -0.00028 0.00000 0.00100 0.00177 2.02710 A52 1.15056 0.00043 0.00000 0.01682 0.01680 1.16736 A53 1.68272 -0.00034 0.00000 -0.02847 -0.02873 1.65400 A54 1.88594 -0.00007 0.00000 0.00802 0.00799 1.89393 A55 1.89837 -0.00015 0.00000 0.00424 0.00380 1.90216 A56 2.35022 0.00031 0.00000 0.00000 -0.00019 2.35003 A57 2.03453 -0.00015 0.00000 -0.00423 -0.00360 2.03093 A58 1.88168 -0.00013 0.00000 0.00463 0.00239 1.88407 A59 1.18805 0.00056 0.00000 -0.00527 -0.00522 1.18283 D1 -0.03988 0.00066 0.00000 0.02639 0.02634 -0.01353 D2 2.92006 0.00078 0.00000 0.04017 0.04002 2.96008 D3 -2.97829 0.00007 0.00000 -0.00170 -0.00159 -2.97988 D4 -0.01835 0.00019 0.00000 0.01209 0.01208 -0.00627 D5 -1.32722 -0.00007 0.00000 0.00735 0.00752 -1.31970 D6 1.63272 0.00005 0.00000 0.02114 0.02119 1.65391 D7 0.62564 -0.00107 0.00000 -0.02722 -0.02739 0.59825 D8 -2.89481 -0.00056 0.00000 -0.04950 -0.04933 -2.94414 D9 -1.14077 -0.00012 0.00000 -0.00336 -0.00315 -1.14392 D10 -2.72128 -0.00046 0.00000 0.00199 0.00154 -2.71974 D11 0.04146 0.00005 0.00000 -0.02029 -0.02040 0.02106 D12 1.79550 0.00049 0.00000 0.02585 0.02578 1.82128 D13 2.21074 -0.00089 0.00000 -0.02280 -0.02333 2.18741 D14 -1.30971 -0.00038 0.00000 -0.04508 -0.04526 -1.35497 D15 1.94671 -0.00090 0.00000 -0.00392 -0.00392 1.94279 D16 -0.98787 -0.00121 0.00000 -0.03121 -0.03123 -1.01910 D17 0.19078 -0.00015 0.00000 -0.00134 -0.00136 0.18942 D18 1.30228 -0.00118 0.00000 -0.00026 -0.00016 1.30212 D19 -0.57782 -0.00115 0.00000 -0.01682 -0.01591 -0.59373 D20 -2.68388 -0.00081 0.00000 -0.00208 -0.00177 -2.68566 D21 -0.74409 0.00031 0.00000 0.00580 0.00603 -0.73806 D22 -2.62419 0.00034 0.00000 -0.01076 -0.00972 -2.63391 D23 1.55293 0.00068 0.00000 0.00399 0.00441 1.55735 D24 -2.88828 -0.00026 0.00000 0.01131 0.01114 -2.87714 D25 1.51480 -0.00023 0.00000 -0.00525 -0.00461 1.51019 D26 -0.59126 0.00011 0.00000 0.00949 0.00953 -0.58173 D27 -0.57826 0.00043 0.00000 -0.00915 -0.00923 -0.58749 D28 2.86705 0.00087 0.00000 0.06537 0.06543 2.93247 D29 1.15707 -0.00046 0.00000 -0.00420 -0.00465 1.15243 D30 2.74573 0.00033 0.00000 -0.02290 -0.02287 2.72286 D31 -0.09214 0.00077 0.00000 0.05162 0.05179 -0.04036 D32 -1.80212 -0.00057 0.00000 -0.01795 -0.01829 -1.82040 D33 0.58038 -0.00009 0.00000 -0.00221 -0.00242 0.57796 D34 -1.49282 -0.00069 0.00000 -0.02600 -0.02612 -1.51894 D35 2.78650 -0.00071 0.00000 -0.03535 -0.03529 2.75120 D36 -2.85766 -0.00046 0.00000 -0.07152 -0.07130 -2.92896 D37 1.35233 -0.00106 0.00000 -0.09532 -0.09500 1.25733 D38 -0.65154 -0.00107 0.00000 -0.10466 -0.10417 -0.75571 D39 -1.15648 -0.00006 0.00000 -0.01659 -0.01655 -1.17303 D40 3.05351 -0.00066 0.00000 -0.04039 -0.04025 3.01326 D41 1.04964 -0.00067 0.00000 -0.04973 -0.04943 1.00021 D42 -1.02783 -0.00077 0.00000 0.00783 0.00806 -1.01977 D43 3.05822 -0.00104 0.00000 -0.01411 -0.01367 3.04455 D44 0.91925 0.00010 0.00000 0.01383 0.01329 0.93254 D45 1.07558 0.00007 0.00000 0.01234 0.01241 1.08799 D46 -1.12156 -0.00020 0.00000 -0.00960 -0.00932 -1.13087 D47 3.02265 0.00095 0.00000 0.01834 0.01765 3.04030 D48 -3.13932 -0.00067 0.00000 -0.00175 -0.00181 -3.14113 D49 0.94673 -0.00094 0.00000 -0.02370 -0.02354 0.92319 D50 -1.19224 0.00021 0.00000 0.00424 0.00342 -1.18882 D51 -0.01615 0.00024 0.00000 -0.00114 -0.00109 -0.01724 D52 -2.06944 -0.00029 0.00000 -0.03217 -0.03233 -2.10176 D53 2.19066 -0.00063 0.00000 -0.03916 -0.03920 2.15146 D54 2.05987 0.00011 0.00000 0.00610 0.00639 2.06625 D55 0.00658 -0.00042 0.00000 -0.02493 -0.02485 -0.01827 D56 -2.01650 -0.00076 0.00000 -0.03192 -0.03173 -2.04823 D57 -2.20927 0.00039 0.00000 0.02036 0.02074 -2.18854 D58 2.02063 -0.00014 0.00000 -0.01066 -0.01050 2.01013 D59 -0.00246 -0.00049 0.00000 -0.01766 -0.01737 -0.01983 D60 -0.66803 0.00040 0.00000 0.05327 0.05384 -0.61419 D61 1.55611 0.00059 0.00000 0.03340 0.03417 1.59028 D62 -2.69430 0.00103 0.00000 0.05492 0.05565 -2.63866 D63 -0.56951 0.00091 0.00000 0.01330 0.01355 -0.55596 D64 2.93499 0.00054 0.00000 0.03710 0.03710 2.97209 D65 1.22947 -0.00061 0.00000 -0.01470 -0.01459 1.21488 D66 1.49895 0.00129 0.00000 0.04441 0.04469 1.54363 D67 -1.27974 0.00092 0.00000 0.06821 0.06824 -1.21150 D68 -2.98526 -0.00023 0.00000 0.01641 0.01655 -2.96871 D69 -2.76971 0.00138 0.00000 0.04688 0.04698 -2.72273 D70 0.73479 0.00101 0.00000 0.07067 0.07053 0.80533 D71 -0.97073 -0.00013 0.00000 0.01888 0.01884 -0.95189 D72 0.97264 0.00017 0.00000 0.01292 0.01282 0.98545 D73 -3.09465 0.00033 0.00000 0.02128 0.02140 -3.07325 D74 -0.98626 0.00080 0.00000 0.02010 0.02039 -0.96588 D75 -1.12954 -0.00001 0.00000 0.00551 0.00525 -1.12430 D76 1.08635 0.00014 0.00000 0.01387 0.01383 1.10018 D77 -3.08844 0.00061 0.00000 0.01269 0.01282 -3.07562 D78 3.10575 -0.00024 0.00000 0.00508 0.00483 3.11058 D79 -0.96154 -0.00009 0.00000 0.01344 0.01342 -0.94812 D80 1.14685 0.00038 0.00000 0.01226 0.01240 1.15926 D81 -0.52333 0.00016 0.00000 0.01260 0.01263 -0.51069 D82 -0.27767 -0.00116 0.00000 -0.05635 -0.05648 -0.33415 D83 0.02837 -0.00072 0.00000 -0.01006 -0.01010 0.01827 D84 1.77593 -0.00041 0.00000 0.00108 0.00110 1.77703 D85 -1.83683 -0.00065 0.00000 -0.01953 -0.01947 -1.85630 D86 -1.72987 -0.00024 0.00000 -0.02452 -0.02456 -1.75443 D87 0.01769 0.00007 0.00000 -0.01337 -0.01336 0.00433 D88 2.68812 -0.00017 0.00000 -0.03399 -0.03394 2.65418 D89 1.91694 -0.00099 0.00000 -0.02436 -0.02434 1.89260 D90 -2.61869 -0.00068 0.00000 -0.01321 -0.01314 -2.63183 D91 0.05174 -0.00092 0.00000 -0.03382 -0.03372 0.01802 D92 1.98025 0.00023 0.00000 -0.02618 -0.02625 1.95400 D93 -1.17443 0.00019 0.00000 -0.02552 -0.02555 -1.19998 D94 -1.52290 0.00013 0.00000 0.00135 0.00129 -1.52161 D95 0.02526 -0.00004 0.00000 -0.02742 -0.02739 -0.00213 D96 -3.12943 -0.00007 0.00000 -0.02676 -0.02669 3.12707 D97 2.09267 -0.00049 0.00000 -0.00053 -0.00056 2.09211 D98 -2.64236 -0.00066 0.00000 -0.02931 -0.02924 -2.67160 D99 0.48614 -0.00069 0.00000 -0.02865 -0.02854 0.45760 D100 -1.29440 0.00063 0.00000 0.03244 0.03243 -1.26197 D101 2.38739 0.00035 0.00000 0.04537 0.04576 2.43314 D102 -2.07066 0.00079 0.00000 0.08086 0.08095 -1.98972 D103 1.06994 -0.00001 0.00000 0.08348 0.08342 1.15335 D104 -0.11211 0.00144 0.00000 0.08364 0.08381 -0.02830 D105 3.02849 0.00064 0.00000 0.08626 0.08628 3.11477 D106 2.57151 0.00161 0.00000 0.07938 0.07956 2.65107 D107 -0.57107 0.00081 0.00000 0.08200 0.08203 -0.48904 D108 0.12787 -0.00156 0.00000 -0.10085 -0.10097 0.02690 D109 -3.01294 -0.00093 0.00000 -0.10290 -0.10291 -3.11586 D110 1.06878 0.00131 0.00000 0.08816 0.08800 1.15678 D111 -0.09551 0.00095 0.00000 0.07965 0.07986 -0.01565 D112 3.05650 0.00098 0.00000 0.07910 0.07929 3.13578 D113 0.19454 0.00012 0.00000 0.00006 0.00001 0.19455 D114 1.48038 0.00068 0.00000 0.03121 0.03111 1.51149 D115 -1.67507 0.00065 0.00000 0.03196 0.03189 -1.64318 Item Value Threshold Converged? Maximum Force 0.006039 0.000450 NO RMS Force 0.001043 0.000300 NO Maximum Displacement 0.189327 0.001800 NO RMS Displacement 0.026212 0.001200 NO Predicted change in Energy=-1.815438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893433 0.476392 -0.101004 2 6 0 -0.485254 0.373973 -1.434317 3 6 0 0.603606 -0.443324 -1.727567 4 6 0 1.718222 -0.569792 -0.747658 5 6 0 1.266182 -0.478101 0.705016 6 6 0 -0.200390 -0.256394 0.859209 7 1 0 -1.835653 0.986421 0.151180 8 1 0 -1.105207 0.796718 -2.239487 9 1 0 -0.603991 -0.347615 1.880830 10 1 0 0.832937 -0.706385 -2.773005 11 1 0 1.789881 0.390766 1.194660 12 1 0 1.582596 -1.396597 1.266366 13 1 0 2.442889 0.268213 -0.953671 14 1 0 2.282311 -1.523745 -0.922848 15 6 0 -0.749890 -2.225167 0.164970 16 6 0 -0.353374 -2.322200 -1.181670 17 1 0 -0.220098 -2.650787 1.021328 18 1 0 0.535422 -2.839556 -1.550444 19 6 0 -1.590025 -2.248410 -2.006649 20 6 0 -2.235210 -2.116709 0.175722 21 8 0 -2.706456 -2.146847 -1.151178 22 8 0 -3.082057 -2.023567 1.049631 23 8 0 -1.828713 -2.258104 -3.203369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398150 0.000000 3 C 2.394308 1.392691 0.000000 4 C 2.886763 2.493491 1.489491 0.000000 5 C 2.494926 2.893147 2.521443 1.524142 0.000000 6 C 1.392585 2.395574 2.715284 2.522164 1.491228 7 H 1.100684 2.170822 3.394679 3.982428 3.474613 8 H 2.172687 1.100615 2.172512 3.473420 3.989830 9 H 2.165739 3.394847 3.806308 3.514397 2.212942 10 H 3.393951 2.167230 1.102150 2.214591 3.512327 11 H 2.980981 3.476787 3.262264 2.168042 1.126473 12 H 3.392419 3.834660 3.291016 2.181352 1.121993 13 H 3.449843 2.969213 2.118528 1.126870 2.166302 14 H 3.842047 3.394459 2.152424 1.122014 2.185367 15 C 2.718412 3.063213 2.930633 3.108815 2.721844 16 C 3.048216 2.711193 2.178070 2.747873 3.095681 17 H 3.390023 3.905083 3.620470 3.349169 2.651348 18 H 3.890760 3.373727 2.403736 2.682407 3.346278 19 C 3.397244 2.902580 2.854511 3.917564 4.317990 20 C 2.932766 3.443554 3.805470 4.344560 3.901914 21 O 3.357276 3.371711 3.767058 4.714627 4.691697 22 O 3.516224 4.319905 4.877920 5.327887 4.627570 23 O 4.239916 3.444162 3.374551 4.632673 5.293605 6 7 8 9 10 6 C 0.000000 7 H 2.172551 0.000000 8 H 3.395535 2.506956 0.000000 9 H 1.102235 2.507655 4.305546 0.000000 10 H 3.803056 4.305557 2.510052 4.883815 0.000000 11 H 2.119557 3.819444 4.509955 2.597433 4.226328 12 H 2.155199 4.313565 4.932132 2.501818 4.165922 13 H 3.247872 4.476878 3.810724 4.206794 2.617587 14 H 3.308430 4.940860 4.312002 4.192210 2.488342 15 C 2.158700 3.390186 3.878073 2.547677 3.666570 16 C 2.907946 3.862720 3.378147 3.652492 2.559402 17 H 2.399956 4.073875 4.827175 2.488115 4.391645 18 H 3.608404 4.812028 4.048324 4.391090 2.476608 19 C 3.756642 3.896240 3.092258 4.438218 2.972521 20 C 2.840497 3.128844 3.949456 2.949231 4.483027 21 O 3.727712 3.503113 3.523207 4.104956 4.151211 22 O 3.385730 3.379462 4.762377 3.104918 5.628027 23 O 4.812777 4.666903 3.283971 5.567673 3.110856 11 12 13 14 15 11 H 0.000000 12 H 1.800770 0.000000 13 H 2.248725 2.905213 0.000000 14 H 2.896839 2.301831 1.799403 0.000000 15 C 3.788641 2.709261 4.202635 3.296905 0.000000 16 C 4.195315 3.255396 3.818548 2.766108 1.407153 17 H 3.649808 2.209693 4.417316 3.363345 1.093244 18 H 4.420887 3.333636 3.694969 2.275271 2.229831 19 C 5.351392 4.637213 4.868937 4.085920 2.328583 20 C 4.850466 4.035308 5.371032 4.686838 1.489313 21 O 5.670933 4.980298 5.690982 5.032712 2.359350 22 O 5.439285 4.711588 6.307971 5.737328 2.502452 23 O 6.281194 5.688388 5.448853 4.758212 3.537040 16 17 18 19 20 16 C 0.000000 17 H 2.231352 0.000000 18 H 1.092524 2.687090 0.000000 19 C 1.488402 3.347724 2.252798 0.000000 20 C 2.329387 2.249659 3.343435 2.279551 0.000000 21 O 2.359804 3.340017 3.339017 1.410165 1.408419 22 O 3.537456 2.930020 4.529060 3.408454 1.220468 23 O 2.503598 4.537610 2.942683 1.220329 3.406389 21 22 23 21 O 0.000000 22 O 2.236030 0.000000 23 O 2.234793 4.440032 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 -0.853814 0.665429 1.455205 2 6 0 -0.882495 -0.731964 1.419216 3 6 0 -1.346890 -1.350363 0.260981 4 6 0 -2.426992 -0.707487 -0.538188 5 6 0 -2.379782 0.815715 -0.512914 6 6 0 -1.275223 1.363193 0.326121 7 1 0 -0.355012 1.187011 2.286261 8 1 0 -0.402256 -1.318546 2.217115 9 1 0 -1.093025 2.447447 0.247887 10 1 0 -1.202865 -2.433339 0.115540 11 1 0 -3.348017 1.202505 -0.086467 12 1 0 -2.310694 1.217087 -1.558378 13 1 0 -3.411074 -1.045256 -0.105372 14 1 0 -2.402922 -1.082598 -1.595367 15 6 0 0.294916 0.719133 -1.007984 16 6 0 0.276161 -0.687698 -1.031524 17 1 0 -0.117695 1.378527 -1.776184 18 1 0 -0.150347 -1.307951 -1.823350 19 6 0 1.454531 -1.152526 -0.250037 20 6 0 1.499643 1.126514 -0.232918 21 8 0 2.180291 -0.029140 0.196998 22 8 0 1.997137 2.196280 0.079559 23 8 0 1.901769 -2.242710 0.067266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577404 0.8517485 0.6472681 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 468.0975622415 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 0.009759 -0.002479 -0.013660 Ang= 1.94 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) = -0.513299287561E-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 -0.000733374 -0.000653264 0.000010412 2 6 0.000927368 -0.000784130 -0.000151373 3 6 -0.001639317 0.000081806 0.000136815 4 6 0.000199799 0.000399811 0.000298728 5 6 0.000062109 0.000350636 -0.000593523 6 6 0.000740553 0.000692947 0.000261200 7 1 0.000022649 -0.000059866 0.000135172 8 1 -0.000012984 -0.000047313 0.000051492 9 1 0.000148724 0.000285832 0.000155335 10 1 0.000387480 0.000665109 0.000042784 11 1 0.000011980 -0.000199599 0.000141524 12 1 -0.000125854 -0.000116883 -0.000157452 13 1 0.000010579 -0.000206087 -0.000345566 14 1 -0.000596159 -0.000384684 0.000589702 15 6 0.000026814 -0.001199659 -0.000368688 16 6 0.000594070 -0.000400471 0.000594840 17 1 -0.000109501 0.000316482 0.000264415 18 1 0.000317785 0.000581222 -0.000667028 19 6 -0.000402380 0.000015665 0.000230980 20 6 0.000089307 0.000155462 0.000124661 21 8 0.000347372 0.001192594 -0.000307904 22 8 -0.000198279 -0.000065638 -0.000174666 23 8 -0.000068741 -0.000619971 -0.000271860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001639317 RMS 0.000464136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013941 RMS 0.000152547 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 14 15 16 17 19 20 22 25 27 28 29 30 31 32 33 34 35 36 37 40 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 --- -0.05060 0.00116 0.00247 0.00546 0.00905 Eigenvalues --- 0.01004 0.01458 0.02036 0.02506 0.02734 Eigenvalues --- 0.02830 0.03031 0.03113 0.03467 0.03601 Eigenvalues --- 0.03707 0.04238 0.04402 0.04897 0.05258 Eigenvalues --- 0.05398 0.05896 0.06101 0.06447 0.06964 Eigenvalues --- 0.07168 0.07386 0.08259 0.08643 0.08821 Eigenvalues --- 0.10009 0.10206 0.10665 0.10888 0.12548 Eigenvalues --- 0.13070 0.14712 0.15740 0.19059 0.22614 Eigenvalues --- 0.24100 0.25055 0.27200 0.30315 0.31301 Eigenvalues --- 0.31421 0.31462 0.31723 0.32221 0.32277 Eigenvalues --- 0.32694 0.32732 0.33318 0.34028 0.34162 Eigenvalues --- 0.36118 0.40031 0.41792 0.47259 0.49628 Eigenvalues --- 0.62104 0.87964 1.005321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R9 R4 D107 D88 1 0.50777 0.43930 0.19355 0.17037 0.15729 D90 D97 D106 D98 D27 1 -0.15667 -0.15274 0.13174 -0.12588 0.11468 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03000 0.07006 0.00063 -0.05060 2 R2 0.05135 -0.10088 -0.00009 0.00116 3 R3 -0.00519 0.00019 -0.00050 0.00247 4 R4 0.18196 0.19355 0.00078 0.00546 5 R5 0.04662 -0.10445 0.00074 0.00905 6 R6 -0.00249 -0.00182 0.00091 0.01004 7 R7 0.01797 -0.02533 0.00019 0.01458 8 R8 0.00629 -0.00478 -0.00012 0.02036 9 R9 -0.23357 0.43930 0.00008 0.02506 10 R10 0.00333 -0.00757 -0.00015 0.02734 11 R11 -0.00236 -0.00403 0.00001 0.02830 12 R12 -0.00177 0.00264 -0.00007 0.03031 13 R13 0.01997 -0.02701 -0.00012 0.03113 14 R14 -0.00265 -0.00172 -0.00009 0.03467 15 R15 -0.00124 -0.00160 0.00009 0.03601 16 R16 0.00627 -0.00708 0.00013 0.03707 17 R17 -0.25548 0.50777 0.00007 0.04238 18 R18 0.42876 0.00009 0.00025 0.04402 19 R19 0.15331 0.04065 -0.00014 0.04897 20 R20 0.06213 -0.08103 0.00022 0.05258 21 R21 0.01237 -0.00536 -0.00007 0.05398 22 R22 0.00390 -0.00614 0.00001 0.05896 23 R23 0.00816 -0.00839 -0.00008 0.06101 24 R24 0.00368 0.01186 0.00013 0.06447 25 R25 0.00058 0.01735 -0.00014 0.06964 26 R26 0.00105 0.00874 -0.00004 0.07168 27 R27 -0.00067 0.02142 -0.00014 0.07386 28 R28 0.00002 0.00941 -0.00002 0.08259 29 A1 -0.01457 0.02125 0.00009 0.08643 30 A2 0.02954 -0.01660 0.00003 0.08821 31 A3 0.00356 -0.02331 0.00002 0.10009 32 A4 -0.01179 -0.00498 0.00002 0.10206 33 A5 -0.08132 0.06613 -0.00006 0.10665 34 A6 0.08624 -0.04134 -0.00001 0.10888 35 A7 -0.01645 0.02105 -0.00014 0.12548 36 A8 0.02417 -0.02347 0.00012 0.13070 37 A9 -0.00446 0.00317 0.00000 0.14712 38 A10 -0.03970 0.01805 -0.00003 0.15740 39 A11 -0.01313 0.01906 -0.00005 0.19059 40 A12 0.05594 -0.03554 -0.00027 0.22614 41 A13 -0.00135 0.01090 0.00020 0.24100 42 A14 0.05418 -0.03952 0.00001 0.25055 43 A15 0.03674 -0.05561 -0.00006 0.27200 44 A16 -0.01849 0.01752 0.00007 0.30315 45 A17 0.00706 -0.00992 -0.00005 0.31301 46 A18 -0.00158 0.01212 -0.00004 0.31421 47 A19 0.00335 -0.00280 -0.00005 0.31462 48 A20 0.01026 -0.02218 0.00009 0.31723 49 A21 0.00059 0.00464 -0.00009 0.32221 50 A22 -0.01044 0.02111 0.00000 0.32277 51 A23 0.00138 0.00328 0.00000 0.32694 52 A24 0.00404 -0.00248 0.00003 0.32732 53 A25 0.00501 -0.00633 -0.00013 0.33318 54 A26 -0.00333 0.00525 0.00011 0.34028 55 A27 0.00438 -0.02395 0.00012 0.34162 56 A28 -0.03948 0.01239 -0.00025 0.36118 57 A29 -0.01454 0.03107 0.00007 0.40031 58 A30 0.07159 -0.04531 -0.00004 0.41792 59 A31 0.00022 0.01431 0.00064 0.47259 60 A32 0.04988 -0.04252 -0.00083 0.49628 61 A33 0.01593 -0.06108 -0.00050 0.62104 62 A34 -0.07540 0.04605 -0.00005 0.87964 63 A35 -0.05967 0.05622 0.00026 1.00532 64 A36 -0.01303 -0.02510 0.000001000.00000 65 A37 0.08304 -0.07210 0.000001000.00000 66 A38 0.08363 -0.05074 0.000001000.00000 67 A39 -0.04326 0.03096 0.000001000.00000 68 A40 -0.00717 0.02766 0.000001000.00000 69 A41 -0.02878 0.01747 0.000001000.00000 70 A42 0.02063 -0.00881 0.000001000.00000 71 A43 0.06430 -0.08005 0.000001000.00000 72 A44 0.06983 -0.05857 0.000001000.00000 73 A45 -0.04536 0.04716 0.000001000.00000 74 A46 -0.01188 0.00815 0.000001000.00000 75 A47 -0.02013 0.01956 0.000001000.00000 76 A48 -0.03401 0.04286 0.000001000.00000 77 A49 0.00660 -0.01138 0.000001000.00000 78 A50 0.00151 0.01389 0.000001000.00000 79 A51 -0.00811 -0.00255 0.000001000.00000 80 A52 -0.07082 0.04116 0.000001000.00000 81 A53 0.02876 0.00396 0.000001000.00000 82 A54 0.04568 -0.05285 0.000001000.00000 83 A55 0.00395 -0.01627 0.000001000.00000 84 A56 0.00458 0.02997 0.000001000.00000 85 A57 -0.00855 -0.01349 0.000001000.00000 86 A58 0.00843 -0.00917 0.000001000.00000 87 A59 -0.02740 0.04369 0.000001000.00000 88 D1 -0.00952 -0.01064 0.000001000.00000 89 D2 0.01164 -0.00528 0.000001000.00000 90 D3 -0.02854 -0.00811 0.000001000.00000 91 D4 -0.00739 -0.00275 0.000001000.00000 92 D5 0.08131 -0.07421 0.000001000.00000 93 D6 0.10247 -0.06885 0.000001000.00000 94 D7 0.12763 -0.10035 0.000001000.00000 95 D8 -0.02462 0.06640 0.000001000.00000 96 D9 0.03504 -0.02594 0.000001000.00000 97 D10 0.15109 -0.10408 0.000001000.00000 98 D11 -0.00116 0.06267 0.000001000.00000 99 D12 0.05850 -0.02967 0.000001000.00000 100 D13 0.09302 -0.09912 0.000001000.00000 101 D14 -0.05923 0.06763 0.000001000.00000 102 D15 0.02689 -0.04808 0.000001000.00000 103 D16 0.00752 -0.04811 0.000001000.00000 104 D17 -0.03119 0.00510 0.000001000.00000 105 D18 0.02072 -0.02762 0.000001000.00000 106 D19 0.02461 -0.00593 0.000001000.00000 107 D20 0.00829 0.02235 0.000001000.00000 108 D21 0.03855 -0.05759 0.000001000.00000 109 D22 0.04244 -0.03590 0.000001000.00000 110 D23 0.02612 -0.00763 0.000001000.00000 111 D24 0.06701 -0.05424 0.000001000.00000 112 D25 0.07090 -0.03255 0.000001000.00000 113 D26 0.05458 -0.00428 0.000001000.00000 114 D27 -0.13301 0.11468 0.000001000.00000 115 D28 0.03041 -0.03218 0.000001000.00000 116 D29 -0.04441 0.05091 0.000001000.00000 117 D30 -0.15713 0.11195 0.000001000.00000 118 D31 0.00630 -0.03491 0.000001000.00000 119 D32 -0.06852 0.04818 0.000001000.00000 120 D33 0.14912 -0.10610 0.000001000.00000 121 D34 0.15144 -0.10654 0.000001000.00000 122 D35 0.14765 -0.11284 0.000001000.00000 123 D36 -0.01079 0.03736 0.000001000.00000 124 D37 -0.00847 0.03691 0.000001000.00000 125 D38 -0.01226 0.03061 0.000001000.00000 126 D39 0.05918 -0.04449 0.000001000.00000 127 D40 0.06149 -0.04494 0.000001000.00000 128 D41 0.05770 -0.05124 0.000001000.00000 129 D42 0.01590 0.00417 0.000001000.00000 130 D43 0.03614 -0.01443 0.000001000.00000 131 D44 0.03888 -0.01430 0.000001000.00000 132 D45 -0.00510 0.00926 0.000001000.00000 133 D46 0.01514 -0.00934 0.000001000.00000 134 D47 0.01787 -0.00921 0.000001000.00000 135 D48 0.00989 0.00362 0.000001000.00000 136 D49 0.03012 -0.01498 0.000001000.00000 137 D50 0.03286 -0.01485 0.000001000.00000 138 D51 -0.03174 0.00080 0.000001000.00000 139 D52 -0.03237 -0.00692 0.000001000.00000 140 D53 -0.04071 0.02141 0.000001000.00000 141 D54 -0.03223 -0.00255 0.000001000.00000 142 D55 -0.03286 -0.01027 0.000001000.00000 143 D56 -0.04120 0.01806 0.000001000.00000 144 D57 -0.02382 -0.01101 0.000001000.00000 145 D58 -0.02445 -0.01873 0.000001000.00000 146 D59 -0.03279 0.00960 0.000001000.00000 147 D60 -0.01478 -0.00489 0.000001000.00000 148 D61 -0.03235 0.01044 0.000001000.00000 149 D62 -0.02263 -0.00188 0.000001000.00000 150 D63 -0.09981 0.10092 0.000001000.00000 151 D64 0.04986 -0.06364 0.000001000.00000 152 D65 0.00594 0.02491 0.000001000.00000 153 D66 -0.10107 0.11367 0.000001000.00000 154 D67 0.04861 -0.05089 0.000001000.00000 155 D68 0.00468 0.03766 0.000001000.00000 156 D69 -0.09480 0.08443 0.000001000.00000 157 D70 0.05488 -0.08013 0.000001000.00000 158 D71 0.01095 0.00842 0.000001000.00000 159 D72 -0.00985 0.00587 0.000001000.00000 160 D73 -0.02744 0.00626 0.000001000.00000 161 D74 -0.03222 0.00467 0.000001000.00000 162 D75 0.00792 0.00974 0.000001000.00000 163 D76 -0.00966 0.01013 0.000001000.00000 164 D77 -0.01445 0.00855 0.000001000.00000 165 D78 -0.00428 0.01292 0.000001000.00000 166 D79 -0.02187 0.01332 0.000001000.00000 167 D80 -0.02665 0.01173 0.000001000.00000 168 D81 0.06632 -0.02210 0.000001000.00000 169 D82 0.10791 -0.10230 0.000001000.00000 170 D83 -0.00336 -0.01000 0.000001000.00000 171 D84 0.07674 -0.10061 0.000001000.00000 172 D85 -0.08591 0.05645 0.000001000.00000 173 D86 -0.08228 0.09084 0.000001000.00000 174 D87 -0.00218 0.00023 0.000001000.00000 175 D88 -0.16483 0.15729 0.000001000.00000 176 D89 0.08253 -0.06605 0.000001000.00000 177 D90 0.16263 -0.15667 0.000001000.00000 178 D91 -0.00002 0.00040 0.000001000.00000 179 D92 0.01907 -0.01400 0.000001000.00000 180 D93 0.01729 0.00719 0.000001000.00000 181 D94 -0.00364 -0.00176 0.000001000.00000 182 D95 0.00166 0.02511 0.000001000.00000 183 D96 -0.00013 0.04629 0.000001000.00000 184 D97 0.15581 -0.15274 0.000001000.00000 185 D98 0.16110 -0.12588 0.000001000.00000 186 D99 0.15931 -0.10469 0.000001000.00000 187 D100 -0.10872 0.07264 0.000001000.00000 188 D101 0.07376 -0.10289 0.000001000.00000 189 D102 -0.04891 0.00541 0.000001000.00000 190 D103 -0.04141 0.04404 0.000001000.00000 191 D104 -0.00169 -0.02548 0.000001000.00000 192 D105 0.00580 0.01315 0.000001000.00000 193 D106 -0.16330 0.13174 0.000001000.00000 194 D107 -0.15581 0.17037 0.000001000.00000 195 D108 0.00308 0.04091 0.000001000.00000 196 D109 -0.00282 0.01044 0.000001000.00000 197 D110 -0.06826 0.00471 0.000001000.00000 198 D111 -0.00278 -0.04110 0.000001000.00000 199 D112 -0.00145 -0.05828 0.000001000.00000 200 D113 -0.02781 -0.00225 0.000001000.00000 201 D114 -0.08450 0.00907 0.000001000.00000 202 D115 -0.08631 0.03144 0.000001000.00000 RFO step: Lambda0=7.853502167D-06 Lambda=-3.52254625D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01532507 RMS(Int)= 0.00018496 Iteration 2 RMS(Cart)= 0.00020789 RMS(Int)= 0.00007778 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64212 0.00009 0.00000 -0.00331 -0.00339 2.63873 R2 2.63160 -0.00009 0.00000 0.00118 0.00121 2.63281 R3 2.07999 -0.00002 0.00000 -0.00075 -0.00075 2.07924 R4 5.54212 -0.00017 0.00000 -0.07825 -0.07832 5.46381 R5 2.63180 -0.00101 0.00000 0.00075 0.00067 2.63248 R6 2.07986 -0.00005 0.00000 0.00026 0.00026 2.08012 R7 2.81473 0.00011 0.00000 0.00142 0.00133 2.81606 R8 2.08276 -0.00012 0.00000 0.00032 0.00032 2.08308 R9 4.11596 -0.00007 0.00000 -0.03718 -0.03705 4.07890 R10 2.88021 -0.00041 0.00000 -0.00329 -0.00317 2.87705 R11 2.12948 -0.00008 0.00000 -0.00146 -0.00146 2.12802 R12 2.12030 -0.00006 0.00000 0.00062 0.00064 2.12093 R13 2.81801 -0.00025 0.00000 -0.00159 -0.00156 2.81646 R14 2.12873 -0.00009 0.00000 -0.00094 -0.00094 2.12779 R15 2.12026 -0.00002 0.00000 0.00089 0.00089 2.12115 R16 2.08292 0.00007 0.00000 0.00026 0.00026 2.08318 R17 4.07935 0.00039 0.00000 -0.00136 -0.00144 4.07791 R18 6.38626 -0.00014 0.00000 -0.09448 -0.09446 6.29180 R19 4.29964 -0.00028 0.00000 -0.07181 -0.07174 4.22789 R20 2.65913 -0.00002 0.00000 0.00455 0.00442 2.66355 R21 2.06593 0.00003 0.00000 -0.00024 -0.00024 2.06569 R22 2.81439 0.00024 0.00000 -0.00003 -0.00008 2.81431 R23 2.06457 0.00002 0.00000 0.00101 0.00095 2.06553 R24 2.81267 0.00025 0.00000 0.00222 0.00226 2.81493 R25 2.66483 -0.00029 0.00000 -0.00191 -0.00179 2.66304 R26 2.30609 0.00028 0.00000 0.00110 0.00110 2.30719 R27 2.66153 0.00012 0.00000 0.00140 0.00144 2.66297 R28 2.30635 0.00008 0.00000 0.00052 0.00053 2.30688 A1 2.06429 -0.00010 0.00000 -0.00136 -0.00140 2.06290 A2 2.09711 0.00005 0.00000 0.00350 0.00344 2.10054 A3 1.73025 -0.00008 0.00000 -0.00566 -0.00572 1.72453 A4 2.10816 0.00008 0.00000 -0.00037 -0.00034 2.10782 A5 1.26334 0.00022 0.00000 0.01737 0.01737 1.28071 A6 1.56724 -0.00002 0.00000 -0.00250 -0.00242 1.56482 A7 2.06240 0.00017 0.00000 0.00160 0.00164 2.06404 A8 2.10025 -0.00009 0.00000 -0.00041 -0.00044 2.09981 A9 2.10803 -0.00007 0.00000 -0.00116 -0.00117 2.10686 A10 2.09021 -0.00001 0.00000 0.00254 0.00255 2.09276 A11 2.09726 0.00002 0.00000 -0.00323 -0.00345 2.09381 A12 1.68096 0.00010 0.00000 0.00559 0.00560 1.68656 A13 2.03539 -0.00007 0.00000 -0.00700 -0.00702 2.02836 A14 1.66158 -0.00008 0.00000 -0.00463 -0.00475 1.65683 A15 1.69438 0.00012 0.00000 0.01990 0.02002 1.71440 A16 1.98230 0.00006 0.00000 -0.00017 -0.00027 1.98202 A17 1.87320 -0.00006 0.00000 0.00214 0.00225 1.87545 A18 1.92376 0.00002 0.00000 -0.00143 -0.00165 1.92211 A19 1.89678 0.00005 0.00000 0.00720 0.00713 1.90390 A20 1.92738 -0.00010 0.00000 -0.00886 -0.00862 1.91876 A21 1.85503 0.00003 0.00000 0.00181 0.00180 1.85683 A22 1.98142 0.00001 0.00000 0.00086 0.00082 1.98224 A23 1.89949 0.00001 0.00000 0.00402 0.00399 1.90348 A24 1.92193 0.00001 0.00000 -0.00314 -0.00311 1.91883 A25 1.87297 0.00003 0.00000 0.00241 0.00245 1.87542 A26 1.92551 -0.00006 0.00000 -0.00420 -0.00423 1.92128 A27 1.85755 0.00000 0.00000 0.00033 0.00034 1.85789 A28 2.09021 0.00000 0.00000 0.00207 0.00203 2.09224 A29 2.09487 -0.00001 0.00000 -0.00134 -0.00128 2.09359 A30 1.70266 -0.00015 0.00000 -0.01383 -0.01377 1.68889 A31 2.03046 0.00003 0.00000 -0.00188 -0.00189 2.02857 A32 1.65238 -0.00002 0.00000 0.00310 0.00302 1.65540 A33 1.70055 0.00012 0.00000 0.01425 0.01423 1.71478 A34 1.53471 0.00004 0.00000 0.00496 0.00489 1.53960 A35 1.72011 0.00015 0.00000 0.02180 0.02172 1.74183 A36 1.87437 -0.00006 0.00000 0.00421 0.00411 1.87848 A37 1.55059 -0.00006 0.00000 -0.00217 -0.00216 1.54843 A38 1.75700 -0.00004 0.00000 -0.01084 -0.01079 1.74622 A39 2.19719 0.00010 0.00000 0.00451 0.00452 2.20171 A40 1.86812 -0.00006 0.00000 -0.00054 -0.00055 1.86757 A41 2.10134 0.00004 0.00000 0.00019 0.00016 2.10150 A42 1.87987 -0.00002 0.00000 -0.00262 -0.00262 1.87725 A43 1.53724 0.00005 0.00000 0.01117 0.01115 1.54840 A44 1.75521 -0.00008 0.00000 -0.00861 -0.00860 1.74661 A45 2.19558 0.00011 0.00000 0.00668 0.00658 2.20216 A46 1.86805 0.00002 0.00000 -0.00076 -0.00088 1.86716 A47 2.10867 -0.00012 0.00000 -0.00694 -0.00673 2.10194 A48 1.83138 -0.00014 0.00000 -0.01024 -0.01032 1.82106 A49 1.90193 0.00000 0.00000 0.00084 0.00061 1.90255 A50 2.35416 -0.00004 0.00000 -0.00234 -0.00225 2.35191 A51 2.02710 0.00004 0.00000 0.00150 0.00159 2.02868 A52 1.16736 0.00003 0.00000 0.01379 0.01377 1.18113 A53 1.65400 -0.00012 0.00000 -0.00994 -0.00999 1.64401 A54 1.89393 0.00003 0.00000 -0.00355 -0.00359 1.89034 A55 1.90216 -0.00006 0.00000 0.00047 0.00041 1.90257 A56 2.35003 0.00010 0.00000 0.00205 0.00204 2.35208 A57 2.03093 -0.00004 0.00000 -0.00253 -0.00246 2.02847 A58 1.88407 0.00010 0.00000 0.00108 0.00077 1.88485 A59 1.18283 -0.00003 0.00000 0.00422 0.00424 1.18707 D1 -0.01353 0.00011 0.00000 0.01157 0.01155 -0.00198 D2 2.96008 0.00016 0.00000 0.01169 0.01165 2.97173 D3 -2.97988 -0.00004 0.00000 0.00035 0.00036 -2.97952 D4 -0.00627 0.00001 0.00000 0.00047 0.00046 -0.00581 D5 -1.31970 -0.00010 0.00000 -0.00523 -0.00519 -1.32490 D6 1.65391 -0.00004 0.00000 -0.00511 -0.00509 1.64882 D7 0.59825 -0.00019 0.00000 -0.00849 -0.00854 0.58971 D8 -2.94414 -0.00011 0.00000 -0.01219 -0.01218 -2.95632 D9 -1.14392 -0.00007 0.00000 -0.00428 -0.00424 -1.14816 D10 -2.71974 -0.00004 0.00000 0.00320 0.00309 -2.71665 D11 0.02106 0.00003 0.00000 -0.00050 -0.00055 0.02051 D12 1.82128 0.00007 0.00000 0.00741 0.00739 1.82867 D13 2.18741 -0.00013 0.00000 -0.00549 -0.00562 2.18180 D14 -1.35497 -0.00006 0.00000 -0.00919 -0.00926 -1.36423 D15 1.94279 -0.00012 0.00000 -0.00858 -0.00866 1.93413 D16 -1.01910 -0.00025 0.00000 -0.02000 -0.02005 -1.03915 D17 0.18942 -0.00002 0.00000 -0.00090 -0.00092 0.18850 D18 1.30212 -0.00006 0.00000 0.00687 0.00687 1.30899 D19 -0.59373 -0.00004 0.00000 0.00293 0.00309 -0.59064 D20 -2.68566 0.00005 0.00000 0.01103 0.01105 -2.67461 D21 -0.73806 0.00002 0.00000 0.00641 0.00645 -0.73161 D22 -2.63391 0.00004 0.00000 0.00247 0.00267 -2.63124 D23 1.55735 0.00013 0.00000 0.01057 0.01063 1.56798 D24 -2.87714 -0.00002 0.00000 0.00945 0.00942 -2.86771 D25 1.51019 -0.00001 0.00000 0.00551 0.00564 1.51584 D26 -0.58173 0.00008 0.00000 0.01362 0.01360 -0.56813 D27 -0.58749 0.00007 0.00000 0.00105 0.00107 -0.58642 D28 2.93247 0.00026 0.00000 0.02570 0.02568 2.95816 D29 1.15243 0.00004 0.00000 -0.00049 -0.00059 1.15184 D30 2.72286 0.00002 0.00000 0.00086 0.00090 2.72376 D31 -0.04036 0.00020 0.00000 0.02550 0.02550 -0.01485 D32 -1.82040 -0.00002 0.00000 -0.00069 -0.00077 -1.82117 D33 0.57796 -0.00008 0.00000 -0.01658 -0.01661 0.56135 D34 -1.51894 -0.00013 0.00000 -0.02695 -0.02694 -1.54587 D35 2.75120 -0.00015 0.00000 -0.02954 -0.02946 2.72174 D36 -2.92896 -0.00023 0.00000 -0.03966 -0.03967 -2.96863 D37 1.25733 -0.00029 0.00000 -0.05004 -0.05000 1.20734 D38 -0.75571 -0.00031 0.00000 -0.05263 -0.05252 -0.80824 D39 -1.17303 -0.00015 0.00000 -0.02084 -0.02081 -1.19384 D40 3.01326 -0.00021 0.00000 -0.03122 -0.03113 2.98213 D41 1.00021 -0.00022 0.00000 -0.03381 -0.03366 0.96656 D42 -1.01977 0.00006 0.00000 0.01258 0.01258 -1.00719 D43 3.04455 -0.00007 0.00000 0.00178 0.00187 3.04642 D44 0.93254 0.00004 0.00000 0.00727 0.00720 0.93974 D45 1.08799 0.00006 0.00000 0.01529 0.01527 1.10326 D46 -1.13087 -0.00008 0.00000 0.00449 0.00455 -1.12632 D47 3.04030 0.00004 0.00000 0.00998 0.00989 3.05019 D48 -3.14113 -0.00001 0.00000 0.01061 0.01055 -3.13058 D49 0.92319 -0.00014 0.00000 -0.00019 -0.00017 0.92303 D50 -1.18882 -0.00003 0.00000 0.00530 0.00517 -1.18365 D51 -0.01724 0.00001 0.00000 0.01796 0.01795 0.00071 D52 -2.10176 -0.00004 0.00000 0.01157 0.01154 -2.09022 D53 2.15146 -0.00005 0.00000 0.01061 0.01058 2.16204 D54 2.06625 0.00001 0.00000 0.02552 0.02558 2.09183 D55 -0.01827 -0.00004 0.00000 0.01914 0.01917 0.00090 D56 -2.04823 -0.00005 0.00000 0.01818 0.01821 -2.03002 D57 -2.18854 0.00002 0.00000 0.02693 0.02702 -2.16151 D58 2.01013 -0.00003 0.00000 0.02055 0.02061 2.03074 D59 -0.01983 -0.00004 0.00000 0.01959 0.01965 -0.00018 D60 -0.61419 0.00020 0.00000 0.02622 0.02650 -0.58769 D61 1.59028 0.00022 0.00000 0.01847 0.01873 1.60901 D62 -2.63866 0.00024 0.00000 0.02342 0.02369 -2.61497 D63 -0.55596 0.00017 0.00000 -0.00763 -0.00758 -0.56354 D64 2.97209 0.00011 0.00000 -0.00415 -0.00417 2.96792 D65 1.21488 -0.00002 0.00000 -0.02153 -0.02147 1.19341 D66 1.54363 0.00021 0.00000 -0.00041 -0.00037 1.54326 D67 -1.21150 0.00015 0.00000 0.00308 0.00304 -1.20846 D68 -2.96871 0.00002 0.00000 -0.01431 -0.01426 -2.98297 D69 -2.72273 0.00020 0.00000 -0.00086 -0.00082 -2.72355 D70 0.80533 0.00014 0.00000 0.00263 0.00260 0.80792 D71 -0.95189 0.00001 0.00000 -0.01475 -0.01471 -0.96659 D72 0.98545 0.00004 0.00000 0.01556 0.01555 1.00100 D73 -3.07325 0.00011 0.00000 0.02046 0.02045 -3.05280 D74 -0.96588 0.00014 0.00000 0.01925 0.01927 -0.94660 D75 -1.12430 0.00007 0.00000 0.01523 0.01525 -1.10904 D76 1.10018 0.00014 0.00000 0.02013 0.02016 1.12034 D77 -3.07562 0.00017 0.00000 0.01892 0.01898 -3.05664 D78 3.11058 0.00002 0.00000 0.01429 0.01424 3.12482 D79 -0.94812 0.00009 0.00000 0.01919 0.01914 -0.92898 D80 1.15926 0.00012 0.00000 0.01798 0.01796 1.17722 D81 -0.51069 0.00008 0.00000 0.01163 0.01162 -0.49907 D82 -0.33415 -0.00027 0.00000 -0.02004 -0.02013 -0.35428 D83 0.01827 -0.00015 0.00000 -0.01474 -0.01477 0.00350 D84 1.77703 -0.00005 0.00000 0.00096 0.00094 1.77797 D85 -1.85630 -0.00006 0.00000 -0.00358 -0.00359 -1.85989 D86 -1.75443 -0.00006 0.00000 -0.01736 -0.01737 -1.77180 D87 0.00433 0.00004 0.00000 -0.00165 -0.00166 0.00267 D88 2.65418 0.00003 0.00000 -0.00620 -0.00618 2.64800 D89 1.89260 -0.00024 0.00000 -0.02545 -0.02546 1.86713 D90 -2.63183 -0.00014 0.00000 -0.00974 -0.00975 -2.64158 D91 0.01802 -0.00015 0.00000 -0.01428 -0.01428 0.00374 D92 1.95400 -0.00014 0.00000 -0.00786 -0.00791 1.94609 D93 -1.19998 -0.00008 0.00000 -0.00867 -0.00871 -1.20869 D94 -1.52161 0.00006 0.00000 -0.00132 -0.00133 -1.52293 D95 -0.00213 -0.00004 0.00000 -0.00788 -0.00787 -0.01001 D96 3.12707 0.00003 0.00000 -0.00869 -0.00867 3.11840 D97 2.09211 -0.00013 0.00000 -0.01038 -0.01040 2.08171 D98 -2.67160 -0.00023 0.00000 -0.01695 -0.01694 -2.68855 D99 0.45760 -0.00016 0.00000 -0.01776 -0.01774 0.43986 D100 -1.26197 0.00012 0.00000 0.00478 0.00471 -1.25725 D101 2.43314 0.00008 0.00000 0.00760 0.00762 2.44076 D102 -1.98972 0.00033 0.00000 0.03860 0.03861 -1.95110 D103 1.15335 0.00028 0.00000 0.04880 0.04881 1.20216 D104 -0.02830 0.00028 0.00000 0.03197 0.03198 0.00368 D105 3.11477 0.00023 0.00000 0.04217 0.04218 -3.12624 D106 2.65107 0.00035 0.00000 0.03220 0.03216 2.68323 D107 -0.48904 0.00029 0.00000 0.04241 0.04235 -0.44669 D108 0.02690 -0.00031 0.00000 -0.03682 -0.03686 -0.00996 D109 -3.11586 -0.00026 0.00000 -0.04488 -0.04494 3.12239 D110 1.15678 0.00021 0.00000 0.03913 0.03912 1.19590 D111 -0.01565 0.00021 0.00000 0.02792 0.02795 0.01230 D112 3.13578 0.00016 0.00000 0.02853 0.02855 -3.11885 D113 0.19455 -0.00002 0.00000 -0.00158 -0.00161 0.19295 D114 1.51149 0.00006 0.00000 0.01471 0.01465 1.52613 D115 -1.64318 0.00013 0.00000 0.01388 0.01382 -1.62936 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.082509 0.001800 NO RMS Displacement 0.015285 0.001200 NO Predicted change in Energy=-1.840665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905112 0.463446 -0.088734 2 6 0 -0.501460 0.364733 -1.421822 3 6 0 0.588859 -0.448577 -1.722343 4 6 0 1.709939 -0.577866 -0.749127 5 6 0 1.269472 -0.471084 0.704315 6 6 0 -0.196588 -0.259157 0.868820 7 1 0 -1.847176 0.969122 0.170946 8 1 0 -1.125564 0.787428 -2.223991 9 1 0 -0.589078 -0.344898 1.895378 10 1 0 0.825696 -0.686157 -2.772376 11 1 0 1.792947 0.402850 1.183938 12 1 0 1.592698 -1.384872 1.270395 13 1 0 2.447027 0.243842 -0.971819 14 1 0 2.254763 -1.545188 -0.913824 15 6 0 -0.745118 -2.223086 0.162566 16 6 0 -0.340797 -2.320755 -1.184150 17 1 0 -0.226219 -2.651025 1.024257 18 1 0 0.546599 -2.839874 -1.555305 19 6 0 -1.574795 -2.247296 -2.015269 20 6 0 -2.228839 -2.094640 0.163613 21 8 0 -2.691239 -2.103185 -1.167517 22 8 0 -3.082940 -2.000570 1.030732 23 8 0 -1.808783 -2.294009 -3.212637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396354 0.000000 3 C 2.394246 1.393047 0.000000 4 C 2.891184 2.496256 1.490196 0.000000 5 C 2.496215 2.890545 2.520398 1.522467 0.000000 6 C 1.393223 2.393580 2.714209 2.520748 1.490405 7 H 1.100285 2.170979 3.395391 3.986575 3.474504 8 H 2.170918 1.100751 2.172236 3.475533 3.986857 9 H 2.165641 3.393387 3.806073 3.511860 2.211055 10 H 3.393998 2.165573 1.102319 2.210690 3.511492 11 H 2.983771 3.472138 3.259022 2.169202 1.125978 12 H 3.391543 3.833359 3.292540 2.177951 1.122466 13 H 3.473457 2.985078 2.120264 1.126097 2.169603 14 H 3.834083 3.391552 2.152091 1.122350 2.177813 15 C 2.702999 3.044086 2.912260 3.092772 2.724257 16 C 3.044694 2.700767 2.158463 2.726247 3.095246 17 H 3.376326 3.892796 3.613716 3.345383 2.663006 18 H 3.894897 3.374278 2.397497 2.668326 3.352550 19 C 3.392364 2.885640 2.828885 3.896099 4.317513 20 C 2.891321 3.397935 3.769055 4.318295 3.894416 21 O 3.307812 3.309143 3.715455 4.676753 4.674906 22 O 3.473833 4.274777 4.844606 5.306946 4.624864 23 O 4.263678 3.461939 3.372727 4.625520 5.304830 6 7 8 9 10 6 C 0.000000 7 H 2.172588 0.000000 8 H 3.394674 2.507880 0.000000 9 H 1.102371 2.506617 4.305715 0.000000 10 H 3.806009 4.306663 2.505912 4.889374 0.000000 11 H 2.120331 3.820643 4.503286 2.596020 4.215914 12 H 2.151752 4.310778 4.931386 2.496456 4.173786 13 H 3.260316 4.502458 3.824504 4.217270 2.595307 14 H 3.292539 4.931976 4.310945 4.173697 2.496875 15 C 2.157938 3.377099 3.860517 2.560191 3.666537 16 C 2.913017 3.863775 3.370153 3.667308 2.560289 17 H 2.397096 4.057229 4.814862 2.491734 4.402461 18 H 3.617846 4.818564 4.049765 4.407027 2.489509 19 C 3.764321 3.898599 3.074886 4.459138 2.961878 20 C 2.827783 3.087452 3.901818 2.957943 4.464756 21 O 3.710848 3.455864 3.452987 4.109986 4.117327 22 O 3.374872 3.329477 4.711420 3.115800 5.609701 23 O 4.837157 4.700865 3.307486 5.601655 3.117611 11 12 13 14 15 11 H 0.000000 12 H 1.800979 0.000000 13 H 2.258405 2.900019 0.000000 14 H 2.899781 2.287978 1.800266 0.000000 15 C 3.792165 2.719424 4.190746 3.258443 0.000000 16 C 4.192700 3.261759 3.793970 2.722409 1.409489 17 H 3.664517 2.229840 4.417106 3.336811 1.093115 18 H 4.424036 3.346032 3.668976 2.237305 2.236078 19 C 5.347886 4.644606 4.844544 4.046189 2.330647 20 C 4.842859 4.041396 5.349900 4.643862 1.489271 21 O 5.649556 4.981115 5.652311 4.983840 2.360272 22 O 5.438214 4.722087 6.295088 5.699100 2.503724 23 O 6.290897 5.700366 5.438187 4.728391 3.539550 16 17 18 19 20 16 C 0.000000 17 H 2.235905 0.000000 18 H 1.093029 2.699454 0.000000 19 C 1.489599 3.349682 2.250117 0.000000 20 C 2.330729 2.249613 3.348599 2.280045 0.000000 21 O 2.360549 3.343699 3.343156 1.409220 1.409182 22 O 3.539431 2.929844 4.534928 3.407858 1.220751 23 O 2.504088 4.536876 2.931304 1.220911 3.408117 21 22 23 21 O 0.000000 22 O 2.235231 0.000000 23 O 2.235545 4.440244 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 -0.842391 0.692788 1.438242 2 6 0 -0.845028 -0.703547 1.431534 3 6 0 -1.305758 -1.356791 0.290666 4 6 0 -2.403298 -0.754922 -0.517940 5 6 0 -2.399698 0.767526 -0.511194 6 6 0 -1.298715 1.357385 0.301953 7 1 0 -0.348383 1.243943 2.252374 8 1 0 -0.347988 -1.263896 2.238140 9 1 0 -1.148870 2.445038 0.203052 10 1 0 -1.161421 -2.444278 0.182751 11 1 0 -3.372534 1.135647 -0.080028 12 1 0 -2.351675 1.154892 -1.563606 13 1 0 -3.378224 -1.122724 -0.090931 14 1 0 -2.357275 -1.133057 -1.573670 15 6 0 0.275392 0.706243 -1.022771 16 6 0 0.274654 -0.703242 -1.026200 17 1 0 -0.143090 1.353162 -1.798186 18 1 0 -0.142259 -1.346282 -1.805557 19 6 0 1.463894 -1.140805 -0.243161 20 6 0 1.467603 1.139236 -0.242338 21 8 0 2.153173 -0.002046 0.219465 22 8 0 1.955123 2.218285 0.054664 23 8 0 1.945677 -2.221948 0.056237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582353 0.8588757 0.6511412 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 468.6913219500 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.006788 -0.002136 -0.007691 Ang= 1.20 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) = -0.515041612738E-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 -0.000148612 0.000703455 -0.000536343 2 6 -0.000822487 0.000876319 -0.000056302 3 6 0.000099404 -0.001284702 -0.000110528 4 6 0.000464702 0.000107053 -0.000063191 5 6 0.000226447 0.000023610 0.000310253 6 6 0.000035869 -0.001058724 0.000311729 7 1 -0.000276263 -0.000049730 0.000079261 8 1 0.000078068 0.000046451 -0.000018086 9 1 -0.000053466 -0.000071023 0.000022235 10 1 -0.000060750 -0.000078713 -0.000088567 11 1 0.000064278 0.000068293 0.000095313 12 1 0.000006227 0.000014135 0.000027387 13 1 0.000042287 0.000070531 0.000003348 14 1 -0.000054345 -0.000114415 -0.000073920 15 6 0.000009257 0.000560105 0.000532019 16 6 0.000153064 0.000823991 -0.000521988 17 1 -0.000004297 -0.000216585 -0.000176216 18 1 -0.000054215 -0.000116544 0.000157673 19 6 -0.000178385 -0.000308504 -0.000085896 20 6 -0.000121407 -0.000217871 -0.000197986 21 8 0.000188819 -0.000008444 -0.000077179 22 8 0.000304407 0.000120796 -0.000342288 23 8 0.000101398 0.000110517 0.000809272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284702 RMS 0.000352237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000933529 RMS 0.000146925 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 14 15 16 17 19 20 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 --- -0.05328 0.00126 0.00241 0.00595 0.00775 Eigenvalues --- 0.00997 0.01442 0.01954 0.02468 0.02730 Eigenvalues --- 0.02811 0.03039 0.03117 0.03470 0.03595 Eigenvalues --- 0.03705 0.04205 0.04383 0.04871 0.05212 Eigenvalues --- 0.05370 0.05895 0.06054 0.06472 0.06893 Eigenvalues --- 0.07169 0.07349 0.08279 0.08649 0.08827 Eigenvalues --- 0.10024 0.10212 0.10633 0.10892 0.12524 Eigenvalues --- 0.13015 0.14696 0.15737 0.19069 0.22619 Eigenvalues --- 0.24071 0.25057 0.27145 0.30242 0.31299 Eigenvalues --- 0.31420 0.31462 0.31706 0.32214 0.32250 Eigenvalues --- 0.32694 0.32735 0.33325 0.34029 0.34170 Eigenvalues --- 0.36150 0.40133 0.41832 0.47550 0.49761 Eigenvalues --- 0.62141 0.87993 1.006111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R9 R4 D90 D107 1 0.50386 0.45355 0.21192 -0.16178 0.16029 D88 D97 D106 D98 D66 1 0.15288 -0.14817 0.12941 -0.11923 0.11434 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02878 0.07354 -0.00088 -0.05328 2 R2 0.04891 -0.10309 0.00002 0.00126 3 R3 -0.00490 0.00014 -0.00008 0.00241 4 R4 0.19819 0.21192 -0.00007 0.00595 5 R5 0.04561 -0.10613 0.00002 0.00775 6 R6 -0.00239 -0.00164 0.00013 0.00997 7 R7 0.01726 -0.02684 0.00004 0.01442 8 R8 0.00599 -0.00470 -0.00007 0.01954 9 R9 -0.21961 0.45355 -0.00008 0.02468 10 R10 0.00329 -0.00913 0.00003 0.02730 11 R11 -0.00204 -0.00442 -0.00011 0.02811 12 R12 -0.00199 0.00267 0.00002 0.03039 13 R13 0.01904 -0.02488 -0.00004 0.03117 14 R14 -0.00241 -0.00200 -0.00013 0.03470 15 R15 -0.00130 -0.00148 0.00001 0.03595 16 R16 0.00597 -0.00676 -0.00014 0.03705 17 R17 -0.24544 0.50386 0.00001 0.04205 18 R18 0.44330 0.02421 -0.00002 0.04383 19 R19 0.16303 0.03539 0.00014 0.04871 20 R20 0.06045 -0.08401 0.00004 0.05212 21 R21 0.01199 -0.00548 -0.00004 0.05370 22 R22 0.00338 -0.00626 -0.00010 0.05895 23 R23 0.00809 -0.00783 -0.00003 0.06054 24 R24 0.00255 0.01066 0.00005 0.06472 25 R25 0.00026 0.01882 0.00000 0.06893 26 R26 0.00100 0.00964 0.00000 0.07169 27 R27 -0.00076 0.02091 -0.00007 0.07349 28 R28 -0.00026 0.00937 -0.00014 0.08279 29 A1 -0.01412 0.02221 -0.00003 0.08649 30 A2 0.02893 -0.01744 0.00008 0.08827 31 A3 0.00440 -0.02016 0.00003 0.10024 32 A4 -0.01234 -0.00542 0.00012 0.10212 33 A5 -0.08265 0.06051 -0.00001 0.10633 34 A6 0.08405 -0.04081 -0.00006 0.10892 35 A7 -0.01617 0.01836 0.00005 0.12524 36 A8 0.02337 -0.02195 -0.00002 0.13015 37 A9 -0.00429 0.00415 0.00009 0.14696 38 A10 -0.03934 0.01842 0.00007 0.15737 39 A11 -0.01418 0.02022 0.00017 0.19069 40 A12 0.05435 -0.03450 0.00003 0.22619 41 A13 -0.00164 0.01392 0.00015 0.24071 42 A14 0.05393 -0.04104 -0.00011 0.25057 43 A15 0.03228 -0.05934 0.00004 0.27145 44 A16 -0.01750 0.01755 -0.00002 0.30242 45 A17 0.00619 -0.00983 0.00006 0.31299 46 A18 -0.00113 0.01042 -0.00004 0.31420 47 A19 0.00248 -0.00597 0.00000 0.31462 48 A20 0.01052 -0.01825 0.00000 0.31706 49 A21 0.00045 0.00545 0.00022 0.32214 50 A22 -0.01042 0.02062 -0.00001 0.32250 51 A23 0.00109 0.00000 -0.00001 0.32694 52 A24 0.00419 -0.00115 -0.00003 0.32735 53 A25 0.00440 -0.00651 0.00003 0.33325 54 A26 -0.00238 0.00776 -0.00015 0.34029 55 A27 0.00408 -0.02389 0.00001 0.34170 56 A28 -0.03829 0.01260 0.00034 0.36150 57 A29 -0.01417 0.03098 -0.00026 0.40133 58 A30 0.07255 -0.03915 0.00033 0.41832 59 A31 -0.00009 0.01312 0.00043 0.47550 60 A32 0.04871 -0.04605 0.00123 0.49761 61 A33 0.01143 -0.05996 0.00066 0.62141 62 A34 -0.07410 0.04515 -0.00016 0.87993 63 A35 -0.06270 0.05498 -0.00089 1.00611 64 A36 -0.01472 -0.02590 0.000001000.00000 65 A37 0.08093 -0.06819 0.000001000.00000 66 A38 0.08461 -0.04937 0.000001000.00000 67 A39 -0.04205 0.02877 0.000001000.00000 68 A40 -0.00699 0.02850 0.000001000.00000 69 A41 -0.02718 0.01509 0.000001000.00000 70 A42 0.02136 -0.00924 0.000001000.00000 71 A43 0.06013 -0.08529 0.000001000.00000 72 A44 0.06978 -0.05481 0.000001000.00000 73 A45 -0.04502 0.04205 0.000001000.00000 74 A46 -0.01139 0.00912 0.000001000.00000 75 A47 -0.01914 0.02539 0.000001000.00000 76 A48 -0.02885 0.05111 0.000001000.00000 77 A49 0.00644 -0.01170 0.000001000.00000 78 A50 0.00225 0.01419 0.000001000.00000 79 A51 -0.00875 -0.00276 0.000001000.00000 80 A52 -0.07204 0.03838 0.000001000.00000 81 A53 0.02946 0.00665 0.000001000.00000 82 A54 0.04653 -0.05079 0.000001000.00000 83 A55 0.00364 -0.01667 0.000001000.00000 84 A56 0.00519 0.02940 0.000001000.00000 85 A57 -0.00884 -0.01255 0.000001000.00000 86 A58 0.00838 -0.00868 0.000001000.00000 87 A59 -0.02832 0.04168 0.000001000.00000 88 D1 -0.01141 -0.01164 0.000001000.00000 89 D2 0.00747 -0.00740 0.000001000.00000 90 D3 -0.02700 -0.00678 0.000001000.00000 91 D4 -0.00812 -0.00255 0.000001000.00000 92 D5 0.08047 -0.07049 0.000001000.00000 93 D6 0.09935 -0.06626 0.000001000.00000 94 D7 0.12682 -0.10101 0.000001000.00000 95 D8 -0.02067 0.06108 0.000001000.00000 96 D9 0.03425 -0.02611 0.000001000.00000 97 D10 0.14652 -0.10705 0.000001000.00000 98 D11 -0.00097 0.05504 0.000001000.00000 99 D12 0.05395 -0.03215 0.000001000.00000 100 D13 0.09223 -0.09893 0.000001000.00000 101 D14 -0.05526 0.06317 0.000001000.00000 102 D15 0.02632 -0.04438 0.000001000.00000 103 D16 0.01035 -0.04196 0.000001000.00000 104 D17 -0.03151 0.00500 0.000001000.00000 105 D18 0.01922 -0.02789 0.000001000.00000 106 D19 0.02282 -0.00471 0.000001000.00000 107 D20 0.00743 0.01989 0.000001000.00000 108 D21 0.03692 -0.05758 0.000001000.00000 109 D22 0.04052 -0.03441 0.000001000.00000 110 D23 0.02513 -0.00981 0.000001000.00000 111 D24 0.06382 -0.05453 0.000001000.00000 112 D25 0.06742 -0.03135 0.000001000.00000 113 D26 0.05203 -0.00675 0.000001000.00000 114 D27 -0.13140 0.11306 0.000001000.00000 115 D28 0.02447 -0.03832 0.000001000.00000 116 D29 -0.04380 0.04807 0.000001000.00000 117 D30 -0.15312 0.11141 0.000001000.00000 118 D31 0.00276 -0.03997 0.000001000.00000 119 D32 -0.06552 0.04641 0.000001000.00000 120 D33 0.15041 -0.09964 0.000001000.00000 121 D34 0.15393 -0.09628 0.000001000.00000 122 D35 0.15054 -0.10273 0.000001000.00000 123 D36 -0.00221 0.04762 0.000001000.00000 124 D37 0.00132 0.05098 0.000001000.00000 125 D38 -0.00208 0.04452 0.000001000.00000 126 D39 0.06207 -0.03820 0.000001000.00000 127 D40 0.06559 -0.03484 0.000001000.00000 128 D41 0.06220 -0.04130 0.000001000.00000 129 D42 0.01425 0.00255 0.000001000.00000 130 D43 0.03482 -0.00783 0.000001000.00000 131 D44 0.03716 -0.01286 0.000001000.00000 132 D45 -0.00657 0.00781 0.000001000.00000 133 D46 0.01400 -0.00257 0.000001000.00000 134 D47 0.01634 -0.00760 0.000001000.00000 135 D48 0.00850 0.00335 0.000001000.00000 136 D49 0.02908 -0.00704 0.000001000.00000 137 D50 0.03141 -0.01207 0.000001000.00000 138 D51 -0.03575 -0.00558 0.000001000.00000 139 D52 -0.03534 -0.01067 0.000001000.00000 140 D53 -0.04325 0.01876 0.000001000.00000 141 D54 -0.03751 -0.01085 0.000001000.00000 142 D55 -0.03709 -0.01595 0.000001000.00000 143 D56 -0.04501 0.01348 0.000001000.00000 144 D57 -0.02959 -0.01804 0.000001000.00000 145 D58 -0.02918 -0.02313 0.000001000.00000 146 D59 -0.03709 0.00630 0.000001000.00000 147 D60 -0.02168 -0.01634 0.000001000.00000 148 D61 -0.03739 0.00054 0.000001000.00000 149 D62 -0.02866 -0.01305 0.000001000.00000 150 D63 -0.09628 0.10598 0.000001000.00000 151 D64 0.04865 -0.05431 0.000001000.00000 152 D65 0.01038 0.03499 0.000001000.00000 153 D66 -0.09837 0.11434 0.000001000.00000 154 D67 0.04656 -0.04595 0.000001000.00000 155 D68 0.00829 0.04335 0.000001000.00000 156 D69 -0.09233 0.08644 0.000001000.00000 157 D70 0.05260 -0.07384 0.000001000.00000 158 D71 0.01433 0.01545 0.000001000.00000 159 D72 -0.01174 0.00299 0.000001000.00000 160 D73 -0.02889 0.00196 0.000001000.00000 161 D74 -0.03427 0.00028 0.000001000.00000 162 D75 0.00583 0.00548 0.000001000.00000 163 D76 -0.01132 0.00445 0.000001000.00000 164 D77 -0.01670 0.00277 0.000001000.00000 165 D78 -0.00613 0.01182 0.000001000.00000 166 D79 -0.02327 0.01079 0.000001000.00000 167 D80 -0.02866 0.00911 0.000001000.00000 168 D81 0.06369 -0.02390 0.000001000.00000 169 D82 0.10997 -0.08924 0.000001000.00000 170 D83 -0.00210 -0.00670 0.000001000.00000 171 D84 0.07366 -0.10740 0.000001000.00000 172 D85 -0.08482 0.05508 0.000001000.00000 173 D86 -0.07750 0.09111 0.000001000.00000 174 D87 -0.00175 -0.00959 0.000001000.00000 175 D88 -0.16023 0.15288 0.000001000.00000 176 D89 0.08431 -0.06109 0.000001000.00000 177 D90 0.16006 -0.16178 0.000001000.00000 178 D91 0.00158 0.00069 0.000001000.00000 179 D92 0.01844 -0.01233 0.000001000.00000 180 D93 0.01680 0.00532 0.000001000.00000 181 D94 -0.00279 -0.00213 0.000001000.00000 182 D95 0.00272 0.02681 0.000001000.00000 183 D96 0.00108 0.04446 0.000001000.00000 184 D97 0.15340 -0.14817 0.000001000.00000 185 D98 0.15891 -0.11923 0.000001000.00000 186 D99 0.15727 -0.10158 0.000001000.00000 187 D100 -0.10776 0.07064 0.000001000.00000 188 D101 0.06945 -0.10844 0.000001000.00000 189 D102 -0.05313 0.00130 0.000001000.00000 190 D103 -0.04734 0.03218 0.000001000.00000 191 D104 -0.00540 -0.02790 0.000001000.00000 192 D105 0.00039 0.00298 0.000001000.00000 193 D106 -0.16195 0.12941 0.000001000.00000 194 D107 -0.15616 0.16029 0.000001000.00000 195 D108 0.00703 0.04481 0.000001000.00000 196 D109 0.00250 0.02051 0.000001000.00000 197 D110 -0.07247 -0.00056 0.000001000.00000 198 D111 -0.00600 -0.04452 0.000001000.00000 199 D112 -0.00480 -0.05886 0.000001000.00000 200 D113 -0.02782 -0.00201 0.000001000.00000 201 D114 -0.08527 0.00737 0.000001000.00000 202 D115 -0.08692 0.02598 0.000001000.00000 RFO step: Lambda0=1.446942286D-05 Lambda=-1.55322420D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00262329 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63873 -0.00001 0.00000 0.00164 0.00164 2.64036 R2 2.63281 0.00088 0.00000 -0.00031 -0.00031 2.63250 R3 2.07924 0.00019 0.00000 0.00065 0.00065 2.07988 R4 5.46381 0.00002 0.00000 0.00245 0.00246 5.46626 R5 2.63248 0.00093 0.00000 -0.00002 -0.00003 2.63245 R6 2.08012 -0.00001 0.00000 -0.00023 -0.00023 2.07989 R7 2.81606 0.00044 0.00000 0.00065 0.00065 2.81671 R8 2.08308 0.00009 0.00000 0.00008 0.00008 2.08316 R9 4.07890 -0.00036 0.00000 0.00785 0.00784 4.08675 R10 2.87705 0.00037 0.00000 0.00098 0.00098 2.87803 R11 2.12802 0.00008 0.00000 0.00003 0.00003 2.12805 R12 2.12093 0.00003 0.00000 0.00017 0.00017 2.12110 R13 2.81646 0.00036 0.00000 0.00022 0.00021 2.81667 R14 2.12779 0.00012 0.00000 0.00024 0.00024 2.12803 R15 2.12115 0.00000 0.00000 -0.00005 -0.00005 2.12110 R16 2.08318 0.00005 0.00000 -0.00002 -0.00002 2.08316 R17 4.07791 -0.00031 0.00000 0.00800 0.00800 4.08591 R18 6.29180 -0.00008 0.00000 -0.02277 -0.02278 6.26902 R19 4.22789 -0.00008 0.00000 -0.01172 -0.01171 4.21618 R20 2.66355 -0.00003 0.00000 -0.00187 -0.00187 2.66168 R21 2.06569 -0.00006 0.00000 -0.00031 -0.00031 2.06538 R22 2.81431 -0.00006 0.00000 -0.00002 -0.00002 2.81429 R23 2.06553 -0.00004 0.00000 -0.00022 -0.00021 2.06531 R24 2.81493 -0.00028 0.00000 -0.00074 -0.00074 2.81419 R25 2.66304 -0.00032 0.00000 -0.00047 -0.00047 2.66257 R26 2.30719 -0.00082 0.00000 -0.00066 -0.00066 2.30653 R27 2.66297 -0.00026 0.00000 -0.00044 -0.00044 2.66253 R28 2.30688 -0.00038 0.00000 -0.00034 -0.00034 2.30654 A1 2.06290 0.00001 0.00000 0.00043 0.00043 2.06333 A2 2.10054 -0.00004 0.00000 -0.00046 -0.00047 2.10007 A3 1.72453 -0.00003 0.00000 -0.00061 -0.00062 1.72391 A4 2.10782 0.00001 0.00000 -0.00067 -0.00067 2.10715 A5 1.28071 -0.00014 0.00000 0.00197 0.00196 1.28267 A6 1.56482 0.00006 0.00000 -0.00537 -0.00537 1.55945 A7 2.06404 -0.00016 0.00000 -0.00075 -0.00075 2.06329 A8 2.09981 0.00012 0.00000 0.00029 0.00029 2.10010 A9 2.10686 0.00003 0.00000 0.00032 0.00032 2.10718 A10 2.09276 0.00005 0.00000 0.00034 0.00034 2.09310 A11 2.09381 -0.00008 0.00000 0.00019 0.00019 2.09400 A12 1.68656 0.00004 0.00000 0.00187 0.00187 1.68843 A13 2.02836 0.00001 0.00000 0.00067 0.00067 2.02903 A14 1.65683 -0.00001 0.00000 -0.00189 -0.00189 1.65494 A15 1.71440 0.00001 0.00000 -0.00317 -0.00317 1.71123 A16 1.98202 0.00000 0.00000 0.00000 0.00000 1.98203 A17 1.87545 0.00002 0.00000 0.00000 0.00000 1.87545 A18 1.92211 -0.00006 0.00000 -0.00088 -0.00087 1.92124 A19 1.90390 0.00005 0.00000 -0.00003 -0.00003 1.90387 A20 1.91876 -0.00002 0.00000 0.00004 0.00003 1.91879 A21 1.85683 0.00001 0.00000 0.00095 0.00095 1.85778 A22 1.98224 -0.00007 0.00000 -0.00023 -0.00023 1.98201 A23 1.90348 0.00010 0.00000 0.00039 0.00039 1.90387 A24 1.91883 -0.00002 0.00000 0.00002 0.00002 1.91885 A25 1.87542 0.00003 0.00000 0.00009 0.00010 1.87551 A26 1.92128 0.00001 0.00000 -0.00008 -0.00008 1.92120 A27 1.85789 -0.00003 0.00000 -0.00019 -0.00019 1.85770 A28 2.09224 0.00005 0.00000 0.00079 0.00079 2.09303 A29 2.09359 -0.00004 0.00000 0.00031 0.00031 2.09390 A30 1.68889 0.00000 0.00000 -0.00042 -0.00042 1.68847 A31 2.02857 -0.00002 0.00000 0.00053 0.00052 2.02909 A32 1.65540 0.00002 0.00000 -0.00002 -0.00002 1.65538 A33 1.71478 0.00000 0.00000 -0.00373 -0.00372 1.71105 A34 1.53960 -0.00013 0.00000 0.00614 0.00614 1.54574 A35 1.74183 -0.00006 0.00000 0.00272 0.00272 1.74455 A36 1.87848 0.00008 0.00000 -0.00096 -0.00096 1.87752 A37 1.54843 -0.00002 0.00000 -0.00178 -0.00177 1.54665 A38 1.74622 0.00007 0.00000 0.00016 0.00016 1.74638 A39 2.20171 -0.00003 0.00000 -0.00012 -0.00012 2.20159 A40 1.86757 -0.00009 0.00000 -0.00013 -0.00013 1.86744 A41 2.10150 0.00007 0.00000 0.00169 0.00169 2.10319 A42 1.87725 0.00011 0.00000 0.00040 0.00040 1.87765 A43 1.54840 0.00000 0.00000 -0.00195 -0.00196 1.54644 A44 1.74661 0.00006 0.00000 -0.00100 -0.00099 1.74561 A45 2.20216 -0.00005 0.00000 -0.00031 -0.00030 2.20185 A46 1.86716 -0.00010 0.00000 0.00034 0.00033 1.86750 A47 2.10194 0.00007 0.00000 0.00134 0.00133 2.10327 A48 1.82106 0.00008 0.00000 0.00484 0.00484 1.82590 A49 1.90255 0.00021 0.00000 0.00019 0.00019 1.90273 A50 2.35191 -0.00003 0.00000 0.00017 0.00017 2.35207 A51 2.02868 -0.00018 0.00000 -0.00034 -0.00034 2.02834 A52 1.18113 0.00009 0.00000 0.00133 0.00133 1.18246 A53 1.64401 -0.00002 0.00000 0.00383 0.00383 1.64784 A54 1.89034 -0.00004 0.00000 -0.00619 -0.00618 1.88416 A55 1.90257 0.00009 0.00000 0.00016 0.00016 1.90273 A56 2.35208 -0.00008 0.00000 -0.00005 -0.00006 2.35202 A57 2.02847 0.00000 0.00000 -0.00008 -0.00008 2.02839 A58 1.88485 -0.00011 0.00000 -0.00052 -0.00052 1.88433 A59 1.18707 0.00012 0.00000 0.00574 0.00574 1.19281 D1 -0.00198 0.00002 0.00000 0.00200 0.00200 0.00002 D2 2.97173 -0.00008 0.00000 0.00114 0.00114 2.97287 D3 -2.97952 0.00014 0.00000 0.00686 0.00686 -2.97267 D4 -0.00581 0.00005 0.00000 0.00600 0.00600 0.00019 D5 -1.32490 0.00019 0.00000 0.00007 0.00008 -1.32482 D6 1.64882 0.00010 0.00000 -0.00079 -0.00079 1.64803 D7 0.58971 0.00012 0.00000 -0.00209 -0.00209 0.58762 D8 -2.95632 0.00010 0.00000 0.00260 0.00260 -2.95372 D9 -1.14816 0.00009 0.00000 -0.00199 -0.00198 -1.15015 D10 -2.71665 -0.00001 0.00000 -0.00695 -0.00695 -2.72360 D11 0.02051 -0.00003 0.00000 -0.00226 -0.00226 0.01825 D12 1.82867 -0.00004 0.00000 -0.00685 -0.00685 1.82182 D13 2.18180 0.00001 0.00000 -0.00189 -0.00189 2.17990 D14 -1.36423 -0.00001 0.00000 0.00280 0.00280 -1.36143 D15 1.93413 -0.00004 0.00000 -0.00379 -0.00378 1.93035 D16 -1.03915 0.00009 0.00000 0.00109 0.00109 -1.03805 D17 0.18850 -0.00004 0.00000 0.00016 0.00016 0.18866 D18 1.30899 0.00014 0.00000 0.00271 0.00271 1.31170 D19 -0.59064 0.00004 0.00000 0.00418 0.00418 -0.58647 D20 -2.67461 0.00007 0.00000 0.00433 0.00433 -2.67028 D21 -0.73161 0.00013 0.00000 0.00205 0.00206 -0.72955 D22 -2.63124 0.00003 0.00000 0.00352 0.00352 -2.62772 D23 1.56798 0.00005 0.00000 0.00368 0.00368 1.57165 D24 -2.86771 0.00011 0.00000 0.00123 0.00124 -2.86648 D25 1.51584 0.00001 0.00000 0.00271 0.00271 1.51854 D26 -0.56813 0.00004 0.00000 0.00286 0.00286 -0.56527 D27 -0.58642 -0.00013 0.00000 -0.00110 -0.00110 -0.58752 D28 2.95816 -0.00008 0.00000 -0.00466 -0.00466 2.95350 D29 1.15184 -0.00010 0.00000 -0.00212 -0.00212 1.14972 D30 2.72376 -0.00005 0.00000 -0.00024 -0.00023 2.72353 D31 -0.01485 0.00000 0.00000 -0.00379 -0.00379 -0.01864 D32 -1.82117 -0.00002 0.00000 -0.00125 -0.00125 -1.82242 D33 0.56135 0.00016 0.00000 0.00048 0.00048 0.56183 D34 -1.54587 0.00008 0.00000 0.00052 0.00052 -1.54535 D35 2.72174 0.00008 0.00000 -0.00015 -0.00015 2.72159 D36 -2.96863 0.00009 0.00000 0.00380 0.00380 -2.96483 D37 1.20734 0.00001 0.00000 0.00384 0.00384 1.21118 D38 -0.80824 0.00001 0.00000 0.00317 0.00317 -0.80506 D39 -1.19384 0.00010 0.00000 -0.00064 -0.00064 -1.19448 D40 2.98213 0.00003 0.00000 -0.00060 -0.00060 2.98153 D41 0.96656 0.00003 0.00000 -0.00127 -0.00127 0.96529 D42 -1.00719 -0.00005 0.00000 0.00346 0.00346 -1.00373 D43 3.04642 -0.00003 0.00000 0.00445 0.00445 3.05087 D44 0.93974 -0.00011 0.00000 0.00354 0.00354 0.94329 D45 1.10326 0.00000 0.00000 0.00377 0.00377 1.10703 D46 -1.12632 0.00003 0.00000 0.00476 0.00476 -1.12156 D47 3.05019 -0.00005 0.00000 0.00386 0.00386 3.05404 D48 -3.13058 0.00001 0.00000 0.00352 0.00353 -3.12705 D49 0.92303 0.00004 0.00000 0.00451 0.00451 0.92754 D50 -1.18365 -0.00004 0.00000 0.00361 0.00361 -1.18004 D51 0.00071 -0.00001 0.00000 -0.00047 -0.00047 0.00024 D52 -2.09022 -0.00006 0.00000 -0.00072 -0.00072 -2.09094 D53 2.16204 -0.00006 0.00000 -0.00072 -0.00072 2.16132 D54 2.09183 0.00006 0.00000 -0.00049 -0.00049 2.09134 D55 0.00090 0.00000 0.00000 -0.00074 -0.00074 0.00017 D56 -2.03002 0.00000 0.00000 -0.00075 -0.00075 -2.03076 D57 -2.16151 0.00008 0.00000 0.00065 0.00065 -2.16086 D58 2.03074 0.00003 0.00000 0.00041 0.00041 2.03115 D59 -0.00018 0.00003 0.00000 0.00040 0.00040 0.00022 D60 -0.58769 0.00004 0.00000 -0.00233 -0.00233 -0.59001 D61 1.60901 -0.00002 0.00000 -0.00292 -0.00293 1.60608 D62 -2.61497 0.00003 0.00000 -0.00241 -0.00241 -2.61738 D63 -0.56354 -0.00012 0.00000 0.00137 0.00137 -0.56217 D64 2.96792 -0.00009 0.00000 -0.00310 -0.00311 2.96482 D65 1.19341 -0.00010 0.00000 0.00102 0.00102 1.19443 D66 1.54326 -0.00002 0.00000 0.00178 0.00178 1.54504 D67 -1.20846 0.00001 0.00000 -0.00269 -0.00269 -1.21115 D68 -2.98297 0.00000 0.00000 0.00143 0.00143 -2.98154 D69 -2.72355 -0.00004 0.00000 0.00157 0.00157 -2.72198 D70 0.80792 -0.00001 0.00000 -0.00291 -0.00291 0.80502 D71 -0.96659 -0.00002 0.00000 0.00122 0.00122 -0.96538 D72 1.00100 0.00003 0.00000 0.00336 0.00336 1.00436 D73 -3.05280 0.00000 0.00000 0.00234 0.00234 -3.05046 D74 -0.94660 0.00008 0.00000 0.00373 0.00373 -0.94287 D75 -1.10904 -0.00003 0.00000 0.00262 0.00262 -1.10642 D76 1.12034 -0.00005 0.00000 0.00161 0.00161 1.12195 D77 -3.05664 0.00002 0.00000 0.00300 0.00300 -3.05364 D78 3.12482 -0.00001 0.00000 0.00273 0.00273 3.12755 D79 -0.92898 -0.00004 0.00000 0.00171 0.00171 -0.92727 D80 1.17722 0.00003 0.00000 0.00310 0.00310 1.18032 D81 -0.49907 0.00004 0.00000 0.00049 0.00050 -0.49858 D82 -0.35428 0.00004 0.00000 0.00276 0.00277 -0.35151 D83 0.00350 -0.00002 0.00000 -0.00386 -0.00385 -0.00035 D84 1.77797 0.00004 0.00000 -0.00627 -0.00626 1.77170 D85 -1.85989 -0.00008 0.00000 -0.00304 -0.00304 -1.86293 D86 -1.77180 -0.00005 0.00000 -0.00067 -0.00066 -1.77246 D87 0.00267 0.00002 0.00000 -0.00307 -0.00308 -0.00040 D88 2.64800 -0.00011 0.00000 0.00015 0.00015 2.64815 D89 1.86713 0.00005 0.00000 -0.00412 -0.00412 1.86301 D90 -2.64158 0.00011 0.00000 -0.00653 -0.00653 -2.64812 D91 0.00374 -0.00001 0.00000 -0.00331 -0.00331 0.00043 D92 1.94609 0.00008 0.00000 0.00306 0.00306 1.94914 D93 -1.20869 0.00005 0.00000 0.00593 0.00593 -1.20277 D94 -1.52293 0.00002 0.00000 -0.00072 -0.00071 -1.52364 D95 -0.01001 -0.00001 0.00000 0.00408 0.00408 -0.00593 D96 3.11840 -0.00004 0.00000 0.00695 0.00695 3.12535 D97 2.08171 0.00014 0.00000 -0.00336 -0.00336 2.07836 D98 -2.68855 0.00011 0.00000 0.00143 0.00143 -2.68711 D99 0.43986 0.00008 0.00000 0.00431 0.00431 0.44416 D100 -1.25725 -0.00003 0.00000 -0.00079 -0.00080 -1.25805 D101 2.44076 0.00016 0.00000 -0.00408 -0.00408 2.43668 D102 -1.95110 -0.00007 0.00000 0.00137 0.00137 -1.94973 D103 1.20216 -0.00007 0.00000 -0.00012 -0.00012 1.20204 D104 0.00368 0.00003 0.00000 0.00151 0.00151 0.00519 D105 -3.12624 0.00004 0.00000 0.00003 0.00003 -3.12622 D106 2.68323 -0.00012 0.00000 0.00398 0.00398 2.68722 D107 -0.44669 -0.00012 0.00000 0.00249 0.00250 -0.44419 D108 -0.00996 -0.00004 0.00000 0.00105 0.00105 -0.00891 D109 3.12239 -0.00004 0.00000 0.00223 0.00223 3.12463 D110 1.19590 0.00011 0.00000 -0.00042 -0.00042 1.19548 D111 0.01230 0.00003 0.00000 -0.00312 -0.00312 0.00918 D112 -3.11885 0.00005 0.00000 -0.00540 -0.00540 -3.12425 D113 0.19295 0.00000 0.00000 -0.00057 -0.00057 0.19238 D114 1.52613 0.00009 0.00000 -0.00451 -0.00452 1.52161 D115 -1.62936 0.00005 0.00000 -0.00148 -0.00149 -1.63085 Item Value Threshold Converged? Maximum Force 0.000934 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.015605 0.001800 NO RMS Displacement 0.002622 0.001200 NO Predicted change in Energy=-5.443739D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904398 0.465058 -0.086416 2 6 0 -0.501703 0.368130 -1.420831 3 6 0 0.587635 -0.446003 -1.722615 4 6 0 1.709968 -0.576962 -0.750542 5 6 0 1.271051 -0.471120 0.703981 6 6 0 -0.194736 -0.257669 0.869963 7 1 0 -1.849292 0.965833 0.173931 8 1 0 -1.126161 0.791948 -2.221965 9 1 0 -0.587458 -0.346859 1.896130 10 1 0 0.821507 -0.686269 -2.772746 11 1 0 1.796099 0.401582 1.184428 12 1 0 1.593592 -1.385943 1.268727 13 1 0 2.447370 0.244466 -0.973308 14 1 0 2.252957 -1.545115 -0.917019 15 6 0 -0.747032 -2.224903 0.162898 16 6 0 -0.340818 -2.322918 -1.182190 17 1 0 -0.228798 -2.651427 1.025482 18 1 0 0.549320 -2.838766 -1.550998 19 6 0 -1.573044 -2.251726 -2.015425 20 6 0 -2.230502 -2.093730 0.161189 21 8 0 -2.691029 -2.106495 -1.170308 22 8 0 -3.085346 -1.992312 1.026489 23 8 0 -1.804888 -2.299614 -3.212810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397220 0.000000 3 C 2.394440 1.393034 0.000000 4 C 2.891674 2.496793 1.490539 0.000000 5 C 2.496745 2.891682 2.521122 1.522987 0.000000 6 C 1.393059 2.394492 2.714597 2.521088 1.490518 7 H 1.100628 2.171753 3.395406 3.987881 3.475965 8 H 2.171775 1.100629 2.172319 3.476008 3.987873 9 H 2.165675 3.394230 3.806047 3.512263 2.211497 10 H 3.394211 2.165714 1.102360 2.211474 3.512266 11 H 2.985257 3.473959 3.260320 2.170041 1.126105 12 H 3.391544 3.834157 3.292957 2.178404 1.122440 13 H 3.474131 2.985398 2.120571 1.126113 2.170044 14 H 3.834004 3.391531 2.151820 1.122440 2.178359 15 C 2.706069 3.048312 2.915644 3.096277 2.727854 16 C 3.048139 2.706395 2.162613 2.727711 3.095952 17 H 3.377163 3.895722 3.616973 3.349101 2.665830 18 H 3.895324 3.377244 2.399216 2.665256 3.348369 19 C 3.398394 2.892225 2.831062 3.896529 4.319099 20 C 2.892620 3.398866 3.769034 4.319623 3.897224 21 O 3.313572 3.313560 3.716439 4.678082 4.678193 22 O 3.468971 4.270396 4.841429 5.306232 4.625607 23 O 4.269501 3.467902 3.373533 4.624339 5.305285 6 7 8 9 10 6 C 0.000000 7 H 2.172320 0.000000 8 H 3.395478 2.508679 0.000000 9 H 1.102363 2.506263 4.306483 0.000000 10 H 3.806019 4.306450 2.506371 4.888638 0.000000 11 H 2.120596 3.824704 4.505053 2.597697 4.218112 12 H 2.151775 4.310787 4.932059 2.496059 4.173627 13 H 3.260447 4.505312 3.824789 4.218238 2.597628 14 H 3.292723 4.931884 4.310822 4.173438 2.496074 15 C 2.162171 3.375780 3.864285 2.560587 3.666840 16 C 2.915120 3.863992 3.376431 3.666291 2.561150 17 H 2.399047 4.054098 4.817468 2.489518 4.403580 18 H 3.616177 4.817021 4.054567 4.402790 2.489979 19 C 3.768484 3.901574 3.083231 4.460960 2.959404 20 C 2.831576 3.083246 3.902067 2.959927 4.461354 21 O 3.716496 3.457556 3.457711 4.113924 4.113728 22 O 3.374776 3.317424 4.705631 3.115002 5.603877 23 O 4.840575 4.704798 3.316655 5.603272 3.113598 11 12 13 14 15 11 H 0.000000 12 H 1.800934 0.000000 13 H 2.259351 2.900671 0.000000 14 H 2.900764 2.288577 1.800990 0.000000 15 C 3.795980 2.721256 4.194395 3.260102 0.000000 16 C 4.194067 3.259886 3.795930 2.720838 1.408502 17 H 3.666925 2.231977 4.420773 3.340111 1.092950 18 H 4.420053 3.339468 3.666421 2.231107 2.234904 19 C 5.350723 4.643579 4.845691 4.042781 2.329830 20 C 4.846350 4.043674 5.351330 4.643803 1.489259 21 O 5.654162 4.982576 5.654111 4.982198 2.360208 22 O 5.439134 4.724281 6.293911 5.698657 2.503518 23 O 6.292795 5.698126 5.437777 4.722926 3.538367 16 17 18 19 20 16 C 0.000000 17 H 2.234789 0.000000 18 H 1.092916 2.697927 0.000000 19 C 1.489205 3.348713 2.250498 0.000000 20 C 2.329828 2.250521 3.348742 2.279225 0.000000 21 O 2.360184 3.343804 3.343801 1.408973 1.408948 22 O 3.538361 2.931604 4.535496 3.406992 1.220569 23 O 2.503490 4.535521 2.931655 1.220563 3.406964 21 22 23 21 O 0.000000 22 O 2.234825 0.000000 23 O 2.234805 4.439106 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 -0.846081 0.698658 1.436082 2 6 0 -0.846479 -0.698562 1.436010 3 6 0 -1.304056 -1.357029 0.296893 4 6 0 -2.401953 -0.760850 -0.516065 5 6 0 -2.401633 0.762137 -0.515831 6 6 0 -1.303299 1.357568 0.297046 7 1 0 -0.348735 1.254188 2.245659 8 1 0 -0.349609 -1.254491 2.245607 9 1 0 -1.152992 2.444572 0.192000 10 1 0 -1.154254 -2.444066 0.191501 11 1 0 -3.376172 1.130458 -0.088367 12 1 0 -2.352138 1.145115 -1.569752 13 1 0 -3.376726 -1.128892 -0.088872 14 1 0 -2.352386 -1.143462 -1.570115 15 6 0 0.277534 0.704611 -1.025678 16 6 0 0.277033 -0.703890 -1.026157 17 1 0 -0.141721 1.349632 -1.802025 18 1 0 -0.142899 -1.348295 -1.802601 19 6 0 1.466489 -1.139971 -0.243366 20 6 0 1.467700 1.139254 -0.243067 21 8 0 2.155178 -0.000769 0.218296 22 8 0 1.950932 2.218917 0.057935 23 8 0 1.948402 -2.220188 0.057738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578367 0.8580016 0.6508874 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 468.6161596303 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\endoDA_QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001034 0.000274 -0.000601 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) = -0.515047486697E-01 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -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 -0.000009559 0.000007054 0.000032998 2 6 0.000021557 0.000004712 -0.000024488 3 6 0.000000426 -0.000007102 0.000024859 4 6 -0.000009922 0.000001380 0.000009433 5 6 0.000006518 -0.000016424 -0.000010553 6 6 -0.000029325 0.000014567 -0.000015762 7 1 -0.000001606 0.000005952 0.000005004 8 1 -0.000001841 -0.000003523 -0.000004178 9 1 0.000002403 0.000003212 0.000004524 10 1 -0.000005459 0.000000801 -0.000001788 11 1 0.000001390 0.000004998 -0.000007023 12 1 0.000006414 0.000003220 -0.000000786 13 1 -0.000000448 -0.000001810 0.000008803 14 1 0.000010086 0.000010224 -0.000003672 15 6 0.000017134 -0.000047757 -0.000015613 16 6 -0.000013679 0.000020055 -0.000001624 17 1 -0.000004575 0.000003519 -0.000003284 18 1 0.000000983 -0.000010932 0.000005710 19 6 -0.000010265 -0.000015514 0.000007310 20 6 0.000005324 0.000011129 0.000003639 21 8 0.000005793 0.000009724 0.000004957 22 8 0.000007609 0.000005110 -0.000001870 23 8 0.000001041 -0.000002595 -0.000016596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047757 RMS 0.000012164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020238 RMS 0.000004410 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 14 15 16 17 19 20 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 --- -0.05268 0.00099 0.00238 0.00555 0.00813 Eigenvalues --- 0.00866 0.01422 0.01697 0.02430 0.02608 Eigenvalues --- 0.02728 0.03029 0.03088 0.03373 0.03578 Eigenvalues --- 0.03686 0.04167 0.04334 0.04787 0.05205 Eigenvalues --- 0.05362 0.05861 0.05975 0.06446 0.06845 Eigenvalues --- 0.07164 0.07347 0.08124 0.08621 0.08828 Eigenvalues --- 0.09981 0.10211 0.10621 0.10876 0.12483 Eigenvalues --- 0.12943 0.14690 0.15733 0.19067 0.22625 Eigenvalues --- 0.24066 0.25060 0.27129 0.30231 0.31299 Eigenvalues --- 0.31420 0.31463 0.31713 0.32210 0.32257 Eigenvalues --- 0.32694 0.32740 0.33325 0.34030 0.34172 Eigenvalues --- 0.36185 0.40164 0.41852 0.47783 0.49877 Eigenvalues --- 0.62215 0.88081 1.006601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R9 R4 D90 D107 1 0.49832 0.46399 0.21546 -0.16613 0.16011 D88 D97 D106 D98 D10 1 0.14857 -0.14313 0.13438 -0.11699 -0.11263 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02875 0.07393 0.00001 -0.05268 2 R2 0.04865 -0.10198 0.00000 0.00099 3 R3 -0.00499 0.00061 0.00000 0.00238 4 R4 0.19897 0.21546 -0.00001 0.00555 5 R5 0.04542 -0.10547 0.00000 0.00813 6 R6 -0.00234 -0.00149 -0.00001 0.00866 7 R7 0.01694 -0.02748 -0.00001 0.01422 8 R8 0.00593 -0.00463 0.00001 0.01697 9 R9 -0.21866 0.46399 0.00001 0.02430 10 R10 0.00318 -0.00951 0.00000 0.02608 11 R11 -0.00202 -0.00448 0.00000 0.02728 12 R12 -0.00199 0.00227 0.00000 0.03029 13 R13 0.01894 -0.02494 0.00000 0.03088 14 R14 -0.00242 -0.00187 0.00000 0.03373 15 R15 -0.00129 -0.00178 0.00000 0.03578 16 R16 0.00593 -0.00662 0.00000 0.03686 17 R17 -0.24468 0.49832 0.00000 0.04167 18 R18 0.44651 0.02452 0.00000 0.04334 19 R19 0.16447 0.02842 -0.00001 0.04787 20 R20 0.06028 -0.08467 0.00000 0.05205 21 R21 0.01195 -0.00558 0.00000 0.05362 22 R22 0.00324 -0.00650 0.00001 0.05861 23 R23 0.00805 -0.00787 -0.00001 0.05975 24 R24 0.00258 0.01048 0.00000 0.06446 25 R25 0.00034 0.01842 0.00000 0.06845 26 R26 0.00108 0.00954 -0.00001 0.07164 27 R27 -0.00074 0.02092 -0.00001 0.07347 28 R28 -0.00023 0.00919 0.00001 0.08124 29 A1 -0.01409 0.02094 0.00001 0.08621 30 A2 0.02903 -0.01747 -0.00001 0.08828 31 A3 0.00459 -0.01700 0.00001 0.09981 32 A4 -0.01238 -0.00536 0.00000 0.10211 33 A5 -0.08278 0.05844 0.00000 0.10621 34 A6 0.08422 -0.04886 -0.00001 0.10876 35 A7 -0.01614 0.01856 0.00001 0.12483 36 A8 0.02327 -0.02179 0.00001 0.12943 37 A9 -0.00426 0.00366 -0.00001 0.14690 38 A10 -0.03919 0.01899 0.00000 0.15733 39 A11 -0.01391 0.01947 0.00000 0.19067 40 A12 0.05404 -0.03561 -0.00001 0.22625 41 A13 -0.00141 0.01542 -0.00001 0.24066 42 A14 0.05394 -0.04269 0.00001 0.25060 43 A15 0.03219 -0.06111 -0.00001 0.27129 44 A16 -0.01750 0.01740 0.00000 0.30231 45 A17 0.00618 -0.00795 0.00000 0.31299 46 A18 -0.00108 0.01068 0.00000 0.31420 47 A19 0.00243 -0.00792 0.00000 0.31463 48 A20 0.01063 -0.01628 0.00000 0.31713 49 A21 0.00033 0.00327 0.00000 0.32210 50 A22 -0.01035 0.02052 0.00001 0.32257 51 A23 0.00099 -0.00051 0.00000 0.32694 52 A24 0.00423 -0.00125 0.00001 0.32740 53 A25 0.00438 -0.00821 -0.00001 0.33325 54 A26 -0.00236 0.00984 0.00000 0.34030 55 A27 0.00406 -0.02361 0.00000 0.34172 56 A28 -0.03808 0.01146 -0.00003 0.36185 57 A29 -0.01380 0.03012 0.00001 0.40164 58 A30 0.07255 -0.03674 -0.00001 0.41852 59 A31 0.00009 0.01175 0.00000 0.47783 60 A32 0.04852 -0.04206 0.00000 0.49877 61 A33 0.01124 -0.05937 0.00000 0.62215 62 A34 -0.07451 0.05177 -0.00001 0.88081 63 A35 -0.06317 0.05570 0.00001 1.00660 64 A36 -0.01487 -0.02605 0.000001000.00000 65 A37 0.08057 -0.06417 0.000001000.00000 66 A38 0.08459 -0.04816 0.000001000.00000 67 A39 -0.04150 0.02770 0.000001000.00000 68 A40 -0.00694 0.02746 0.000001000.00000 69 A41 -0.02710 0.01413 0.000001000.00000 70 A42 0.02134 -0.00950 0.000001000.00000 71 A43 0.05975 -0.08996 0.000001000.00000 72 A44 0.06969 -0.05391 0.000001000.00000 73 A45 -0.04456 0.04100 0.000001000.00000 74 A46 -0.01139 0.00996 0.000001000.00000 75 A47 -0.01893 0.02750 0.000001000.00000 76 A48 -0.02896 0.05632 0.000001000.00000 77 A49 0.00642 -0.01184 0.000001000.00000 78 A50 0.00232 0.01452 0.000001000.00000 79 A51 -0.00879 -0.00288 0.000001000.00000 80 A52 -0.07213 0.03772 0.000001000.00000 81 A53 0.02885 0.00485 0.000001000.00000 82 A54 0.04727 -0.04496 0.000001000.00000 83 A55 0.00367 -0.01580 0.000001000.00000 84 A56 0.00513 0.02870 0.000001000.00000 85 A57 -0.00882 -0.01281 0.000001000.00000 86 A58 0.00830 -0.00934 0.000001000.00000 87 A59 -0.02892 0.03614 0.000001000.00000 88 D1 -0.01173 -0.01016 0.000001000.00000 89 D2 0.00685 -0.00689 0.000001000.00000 90 D3 -0.02734 0.00285 0.000001000.00000 91 D4 -0.00876 0.00612 0.000001000.00000 92 D5 0.08023 -0.06826 0.000001000.00000 93 D6 0.09880 -0.06499 0.000001000.00000 94 D7 0.12669 -0.09836 0.000001000.00000 95 D8 -0.02056 0.05595 0.000001000.00000 96 D9 0.03420 -0.02930 0.000001000.00000 97 D10 0.14654 -0.11263 0.000001000.00000 98 D11 -0.00072 0.04168 0.000001000.00000 99 D12 0.05405 -0.04357 0.000001000.00000 100 D13 0.09217 -0.09323 0.000001000.00000 101 D14 -0.05509 0.06108 0.000001000.00000 102 D15 0.02608 -0.04458 0.000001000.00000 103 D16 0.01010 -0.03376 0.000001000.00000 104 D17 -0.03168 0.00564 0.000001000.00000 105 D18 0.01874 -0.02808 0.000001000.00000 106 D19 0.02234 -0.00686 0.000001000.00000 107 D20 0.00711 0.01722 0.000001000.00000 108 D21 0.03647 -0.05555 0.000001000.00000 109 D22 0.04006 -0.03433 0.000001000.00000 110 D23 0.02483 -0.01025 0.000001000.00000 111 D24 0.06310 -0.05557 0.000001000.00000 112 D25 0.06669 -0.03435 0.000001000.00000 113 D26 0.05147 -0.01027 0.000001000.00000 114 D27 -0.13094 0.11239 0.000001000.00000 115 D28 0.02456 -0.04448 0.000001000.00000 116 D29 -0.04348 0.04489 0.000001000.00000 117 D30 -0.15236 0.11166 0.000001000.00000 118 D31 0.00314 -0.04521 0.000001000.00000 119 D32 -0.06490 0.04416 0.000001000.00000 120 D33 0.15026 -0.10420 0.000001000.00000 121 D34 0.15386 -0.09960 0.000001000.00000 122 D35 0.15060 -0.10465 0.000001000.00000 123 D36 -0.00201 0.04789 0.000001000.00000 124 D37 0.00159 0.05249 0.000001000.00000 125 D38 -0.00167 0.04744 0.000001000.00000 126 D39 0.06218 -0.04054 0.000001000.00000 127 D40 0.06578 -0.03594 0.000001000.00000 128 D41 0.06252 -0.04099 0.000001000.00000 129 D42 0.01387 0.00164 0.000001000.00000 130 D43 0.03422 -0.00589 0.000001000.00000 131 D44 0.03673 -0.01257 0.000001000.00000 132 D45 -0.00684 0.00697 0.000001000.00000 133 D46 0.01350 -0.00056 0.000001000.00000 134 D47 0.01602 -0.00724 0.000001000.00000 135 D48 0.00809 0.00381 0.000001000.00000 136 D49 0.02843 -0.00372 0.000001000.00000 137 D50 0.03094 -0.01040 0.000001000.00000 138 D51 -0.03600 0.00263 0.000001000.00000 139 D52 -0.03554 0.00010 0.000001000.00000 140 D53 -0.04340 0.02954 0.000001000.00000 141 D54 -0.03781 -0.00172 0.000001000.00000 142 D55 -0.03735 -0.00426 0.000001000.00000 143 D56 -0.04520 0.02519 0.000001000.00000 144 D57 -0.03000 -0.01156 0.000001000.00000 145 D58 -0.02954 -0.01409 0.000001000.00000 146 D59 -0.03739 0.01536 0.000001000.00000 147 D60 -0.02182 -0.01827 0.000001000.00000 148 D61 -0.03742 0.00001 0.000001000.00000 149 D62 -0.02875 -0.01612 0.000001000.00000 150 D63 -0.09590 0.09800 0.000001000.00000 151 D64 0.04875 -0.05487 0.000001000.00000 152 D65 0.01078 0.03194 0.000001000.00000 153 D66 -0.09809 0.10448 0.000001000.00000 154 D67 0.04656 -0.04838 0.000001000.00000 155 D68 0.00859 0.03843 0.000001000.00000 156 D69 -0.09207 0.07707 0.000001000.00000 157 D70 0.05258 -0.07579 0.000001000.00000 158 D71 0.01460 0.01102 0.000001000.00000 159 D72 -0.01205 0.00283 0.000001000.00000 160 D73 -0.02892 0.00242 0.000001000.00000 161 D74 -0.03449 0.00076 0.000001000.00000 162 D75 0.00537 0.00529 0.000001000.00000 163 D76 -0.01150 0.00488 0.000001000.00000 164 D77 -0.01707 0.00322 0.000001000.00000 165 D78 -0.00647 0.01181 0.000001000.00000 166 D79 -0.02334 0.01140 0.000001000.00000 167 D80 -0.02891 0.00974 0.000001000.00000 168 D81 0.06368 -0.02726 0.000001000.00000 169 D82 0.10957 -0.08995 0.000001000.00000 170 D83 -0.00177 -0.00504 0.000001000.00000 171 D84 0.07367 -0.11261 0.000001000.00000 172 D85 -0.08441 0.05550 0.000001000.00000 173 D86 -0.07691 0.08803 0.000001000.00000 174 D87 -0.00147 -0.01954 0.000001000.00000 175 D88 -0.15955 0.14857 0.000001000.00000 176 D89 0.08454 -0.05855 0.000001000.00000 177 D90 0.15999 -0.16613 0.000001000.00000 178 D91 0.00191 0.00198 0.000001000.00000 179 D92 0.01780 -0.01520 0.000001000.00000 180 D93 0.01593 -0.00266 0.000001000.00000 181 D94 -0.00262 -0.00220 0.000001000.00000 182 D95 0.00226 0.02394 0.000001000.00000 183 D96 0.00039 0.03648 0.000001000.00000 184 D97 0.15322 -0.14313 0.000001000.00000 185 D98 0.15810 -0.11699 0.000001000.00000 186 D99 0.15624 -0.10445 0.000001000.00000 187 D100 -0.10760 0.07500 0.000001000.00000 188 D101 0.06931 -0.11005 0.000001000.00000 189 D102 -0.05317 0.00160 0.000001000.00000 190 D103 -0.04728 0.02732 0.000001000.00000 191 D104 -0.00548 -0.02727 0.000001000.00000 192 D105 0.00041 -0.00155 0.000001000.00000 193 D106 -0.16169 0.13438 0.000001000.00000 194 D107 -0.15579 0.16011 0.000001000.00000 195 D108 0.00681 0.04236 0.000001000.00000 196 D109 0.00220 0.02213 0.000001000.00000 197 D110 -0.07241 0.00133 0.000001000.00000 198 D111 -0.00563 -0.04116 0.000001000.00000 199 D112 -0.00423 -0.05137 0.000001000.00000 200 D113 -0.02772 -0.00045 0.000001000.00000 201 D114 -0.08454 0.01300 0.000001000.00000 202 D115 -0.08645 0.02623 0.000001000.00000 RFO step: Lambda0=1.629643146D-09 Lambda=-6.32539367D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017363 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64036 0.00002 0.00000 0.00007 0.00007 2.64043 R2 2.63250 -0.00001 0.00000 -0.00003 -0.00003 2.63247 R3 2.07988 0.00000 0.00000 0.00001 0.00001 2.07990 R4 5.46626 0.00000 0.00000 -0.00047 -0.00047 5.46579 R5 2.63245 0.00000 0.00000 0.00003 0.00003 2.63248 R6 2.07989 0.00000 0.00000 0.00001 0.00001 2.07990 R7 2.81671 0.00000 0.00000 0.00000 0.00000 2.81671 R8 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R9 4.08675 0.00000 0.00000 -0.00031 -0.00031 4.08644 R10 2.87803 -0.00002 0.00000 -0.00007 -0.00007 2.87795 R11 2.12805 0.00000 0.00000 -0.00001 -0.00001 2.12803 R12 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 R13 2.81667 0.00001 0.00000 0.00005 0.00005 2.81672 R14 2.12803 0.00000 0.00000 0.00001 0.00001 2.12804 R15 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 R16 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R17 4.08591 0.00001 0.00000 0.00037 0.00037 4.08628 R18 6.26902 0.00000 0.00000 -0.00139 -0.00139 6.26764 R19 4.21618 0.00001 0.00000 0.00071 0.00071 4.21689 R20 2.66168 -0.00001 0.00000 -0.00003 -0.00003 2.66165 R21 2.06538 -0.00001 0.00000 -0.00003 -0.00003 2.06534 R22 2.81429 0.00000 0.00000 -0.00005 -0.00005 2.81425 R23 2.06531 0.00001 0.00000 0.00003 0.00003 2.06534 R24 2.81419 0.00001 0.00000 0.00003 0.00003 2.81422 R25 2.66257 0.00000 0.00000 -0.00001 -0.00001 2.66256 R26 2.30653 0.00002 0.00000 0.00002 0.00002 2.30655 R27 2.66253 0.00000 0.00000 -0.00001 -0.00001 2.66252 R28 2.30654 0.00000 0.00000 -0.00001 -0.00001 2.30653 A1 2.06333 -0.00001 0.00000 -0.00002 -0.00002 2.06331 A2 2.10007 0.00001 0.00000 0.00004 0.00004 2.10010 A3 1.72391 0.00000 0.00000 -0.00015 -0.00015 1.72376 A4 2.10715 0.00000 0.00000 -0.00001 -0.00001 2.10714 A5 1.28267 0.00000 0.00000 0.00010 0.00010 1.28277 A6 1.55945 0.00001 0.00000 0.00007 0.00007 1.55953 A7 2.06329 0.00000 0.00000 -0.00004 -0.00004 2.06325 A8 2.10010 0.00000 0.00000 0.00003 0.00003 2.10013 A9 2.10718 0.00000 0.00000 -0.00001 -0.00001 2.10717 A10 2.09310 0.00000 0.00000 -0.00004 -0.00004 2.09307 A11 2.09400 -0.00001 0.00000 -0.00006 -0.00006 2.09394 A12 1.68843 0.00000 0.00000 0.00011 0.00011 1.68854 A13 2.02903 0.00000 0.00000 0.00000 0.00000 2.02903 A14 1.65494 0.00000 0.00000 0.00016 0.00016 1.65510 A15 1.71123 0.00000 0.00000 -0.00002 -0.00002 1.71122 A16 1.98203 0.00000 0.00000 0.00000 0.00000 1.98202 A17 1.87545 0.00000 0.00000 0.00002 0.00002 1.87547 A18 1.92124 0.00000 0.00000 0.00001 0.00001 1.92125 A19 1.90387 0.00000 0.00000 -0.00007 -0.00007 1.90380 A20 1.91879 0.00000 0.00000 0.00004 0.00004 1.91883 A21 1.85778 0.00000 0.00000 0.00001 0.00001 1.85778 A22 1.98201 0.00000 0.00000 0.00000 0.00000 1.98200 A23 1.90387 0.00000 0.00000 -0.00009 -0.00009 1.90378 A24 1.91885 0.00000 0.00000 0.00001 0.00001 1.91886 A25 1.87551 0.00000 0.00000 -0.00001 -0.00001 1.87551 A26 1.92120 0.00000 0.00000 0.00008 0.00008 1.92128 A27 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A28 2.09303 0.00000 0.00000 0.00004 0.00004 2.09307 A29 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A30 1.68847 0.00001 0.00000 -0.00005 -0.00005 1.68841 A31 2.02909 0.00000 0.00000 -0.00002 -0.00002 2.02907 A32 1.65538 -0.00001 0.00000 -0.00009 -0.00009 1.65529 A33 1.71105 0.00000 0.00000 0.00007 0.00007 1.71113 A34 1.54574 -0.00001 0.00000 -0.00001 -0.00001 1.54574 A35 1.74455 0.00000 0.00000 -0.00014 -0.00014 1.74441 A36 1.87752 0.00000 0.00000 0.00001 0.00001 1.87754 A37 1.54665 0.00000 0.00000 -0.00007 -0.00007 1.54658 A38 1.74638 -0.00001 0.00000 -0.00022 -0.00022 1.74616 A39 2.20159 0.00000 0.00000 0.00006 0.00006 2.20165 A40 1.86744 0.00000 0.00000 0.00002 0.00002 1.86746 A41 2.10319 0.00000 0.00000 0.00005 0.00005 2.10324 A42 1.87765 0.00000 0.00000 -0.00003 -0.00003 1.87763 A43 1.54644 0.00000 0.00000 0.00019 0.00019 1.54663 A44 1.74561 0.00000 0.00000 0.00009 0.00009 1.74570 A45 2.20185 -0.00001 0.00000 -0.00009 -0.00009 2.20177 A46 1.86750 0.00000 0.00000 0.00000 0.00000 1.86749 A47 2.10327 0.00000 0.00000 -0.00005 -0.00005 2.10323 A48 1.82590 0.00000 0.00000 -0.00012 -0.00012 1.82579 A49 1.90273 -0.00001 0.00000 -0.00003 -0.00003 1.90271 A50 2.35207 0.00000 0.00000 -0.00002 -0.00002 2.35205 A51 2.02834 0.00001 0.00000 0.00005 0.00005 2.02839 A52 1.18246 0.00001 0.00000 0.00021 0.00021 1.18267 A53 1.64784 0.00000 0.00000 0.00020 0.00020 1.64804 A54 1.88416 -0.00001 0.00000 -0.00048 -0.00048 1.88368 A55 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90272 A56 2.35202 0.00000 0.00000 -0.00001 -0.00001 2.35201 A57 2.02839 0.00000 0.00000 0.00002 0.00002 2.02841 A58 1.88433 0.00000 0.00000 0.00002 0.00002 1.88434 A59 1.19281 0.00001 0.00000 0.00043 0.00043 1.19324 D1 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.97287 0.00000 0.00000 -0.00014 -0.00014 2.97273 D3 -2.97267 0.00000 0.00000 -0.00005 -0.00005 -2.97271 D4 0.00019 0.00000 0.00000 -0.00017 -0.00017 0.00001 D5 -1.32482 0.00000 0.00000 -0.00004 -0.00004 -1.32487 D6 1.64803 0.00000 0.00000 -0.00017 -0.00017 1.64786 D7 0.58762 0.00000 0.00000 -0.00002 -0.00002 0.58760 D8 -2.95372 0.00000 0.00000 0.00006 0.00006 -2.95366 D9 -1.15015 0.00000 0.00000 0.00011 0.00011 -1.15003 D10 -2.72360 0.00000 0.00000 0.00002 0.00002 -2.72358 D11 0.01825 0.00000 0.00000 0.00010 0.00010 0.01835 D12 1.82182 0.00000 0.00000 0.00015 0.00015 1.82197 D13 2.17990 0.00000 0.00000 -0.00014 -0.00014 2.17977 D14 -1.36143 -0.00001 0.00000 -0.00006 -0.00006 -1.36149 D15 1.93035 0.00000 0.00000 -0.00011 -0.00011 1.93024 D16 -1.03805 0.00000 0.00000 -0.00014 -0.00014 -1.03820 D17 0.18866 0.00000 0.00000 0.00002 0.00002 0.18868 D18 1.31170 -0.00001 0.00000 0.00001 0.00001 1.31171 D19 -0.58647 0.00000 0.00000 0.00011 0.00011 -0.58636 D20 -2.67028 -0.00001 0.00000 0.00014 0.00014 -2.67014 D21 -0.72955 0.00000 0.00000 -0.00001 -0.00001 -0.72956 D22 -2.62772 0.00000 0.00000 0.00009 0.00009 -2.62763 D23 1.57165 0.00000 0.00000 0.00012 0.00012 1.57177 D24 -2.86648 0.00000 0.00000 0.00004 0.00004 -2.86643 D25 1.51854 0.00000 0.00000 0.00015 0.00015 1.51869 D26 -0.56527 0.00000 0.00000 0.00017 0.00017 -0.56510 D27 -0.58752 0.00000 0.00000 -0.00013 -0.00013 -0.58765 D28 2.95350 0.00000 0.00000 0.00015 0.00015 2.95365 D29 1.14972 0.00000 0.00000 0.00012 0.00012 1.14983 D30 2.72353 0.00000 0.00000 -0.00001 -0.00001 2.72352 D31 -0.01864 0.00000 0.00000 0.00027 0.00027 -0.01837 D32 -1.82242 0.00000 0.00000 0.00024 0.00024 -1.82218 D33 0.56183 0.00000 0.00000 0.00031 0.00031 0.56214 D34 -1.54535 0.00001 0.00000 0.00039 0.00039 -1.54497 D35 2.72159 0.00001 0.00000 0.00037 0.00037 2.72196 D36 -2.96483 0.00000 0.00000 0.00003 0.00003 -2.96480 D37 1.21118 0.00000 0.00000 0.00010 0.00010 1.21128 D38 -0.80506 0.00000 0.00000 0.00008 0.00008 -0.80498 D39 -1.19448 0.00000 0.00000 0.00009 0.00009 -1.19439 D40 2.98153 0.00000 0.00000 0.00017 0.00017 2.98170 D41 0.96529 0.00000 0.00000 0.00015 0.00015 0.96544 D42 -1.00373 -0.00001 0.00000 0.00002 0.00002 -1.00371 D43 3.05087 0.00000 0.00000 0.00004 0.00004 3.05091 D44 0.94329 0.00000 0.00000 0.00005 0.00005 0.94333 D45 1.10703 0.00000 0.00000 0.00003 0.00003 1.10706 D46 -1.12156 0.00000 0.00000 0.00006 0.00006 -1.12150 D47 3.05404 0.00000 0.00000 0.00006 0.00006 3.05410 D48 -3.12705 0.00000 0.00000 0.00006 0.00006 -3.12699 D49 0.92754 0.00000 0.00000 0.00009 0.00009 0.92763 D50 -1.18004 0.00000 0.00000 0.00009 0.00009 -1.17995 D51 0.00024 0.00000 0.00000 -0.00032 -0.00032 -0.00008 D52 -2.09094 0.00000 0.00000 -0.00024 -0.00024 -2.09118 D53 2.16132 0.00000 0.00000 -0.00021 -0.00021 2.16111 D54 2.09134 0.00000 0.00000 -0.00035 -0.00035 2.09099 D55 0.00017 0.00000 0.00000 -0.00027 -0.00027 -0.00011 D56 -2.03076 0.00000 0.00000 -0.00024 -0.00024 -2.03100 D57 -2.16086 0.00000 0.00000 -0.00036 -0.00036 -2.16122 D58 2.03115 0.00000 0.00000 -0.00028 -0.00028 2.03086 D59 0.00022 0.00000 0.00000 -0.00025 -0.00025 -0.00003 D60 -0.59001 0.00000 0.00000 -0.00009 -0.00009 -0.59010 D61 1.60608 0.00000 0.00000 -0.00006 -0.00006 1.60602 D62 -2.61738 0.00000 0.00000 -0.00011 -0.00011 -2.61749 D63 -0.56217 0.00000 0.00000 0.00018 0.00018 -0.56199 D64 2.96482 0.00000 0.00000 0.00011 0.00011 2.96493 D65 1.19443 0.00000 0.00000 0.00007 0.00007 1.19450 D66 1.54504 -0.00001 0.00000 0.00006 0.00006 1.54510 D67 -1.21115 0.00000 0.00000 -0.00001 -0.00001 -1.21117 D68 -2.98154 0.00000 0.00000 -0.00005 -0.00005 -2.98159 D69 -2.72198 0.00000 0.00000 0.00011 0.00011 -2.72187 D70 0.80502 0.00000 0.00000 0.00003 0.00003 0.80505 D71 -0.96538 0.00000 0.00000 0.00000 0.00000 -0.96537 D72 1.00436 0.00000 0.00000 0.00007 0.00007 1.00442 D73 -3.05046 0.00000 0.00000 0.00010 0.00010 -3.05036 D74 -0.94287 0.00000 0.00000 0.00013 0.00013 -0.94274 D75 -1.10642 0.00000 0.00000 0.00005 0.00005 -1.10637 D76 1.12195 0.00000 0.00000 0.00009 0.00009 1.12203 D77 -3.05364 0.00000 0.00000 0.00011 0.00011 -3.05353 D78 3.12755 0.00000 0.00000 0.00007 0.00007 3.12762 D79 -0.92727 0.00000 0.00000 0.00011 0.00011 -0.92716 D80 1.18032 0.00000 0.00000 0.00013 0.00013 1.18046 D81 -0.49858 0.00000 0.00000 0.00008 0.00008 -0.49849 D82 -0.35151 0.00000 0.00000 0.00033 0.00033 -0.35117 D83 -0.00035 0.00001 0.00000 -0.00006 -0.00006 -0.00041 D84 1.77170 0.00000 0.00000 0.00013 0.00013 1.77184 D85 -1.86293 0.00000 0.00000 -0.00015 -0.00015 -1.86308 D86 -1.77246 0.00000 0.00000 -0.00001 -0.00001 -1.77247 D87 -0.00040 0.00000 0.00000 0.00019 0.00019 -0.00022 D88 2.64815 0.00000 0.00000 -0.00010 -0.00010 2.64805 D89 1.86301 0.00000 0.00000 -0.00029 -0.00029 1.86272 D90 -2.64812 0.00000 0.00000 -0.00010 -0.00010 -2.64821 D91 0.00043 -0.00001 0.00000 -0.00038 -0.00038 0.00006 D92 1.94914 0.00000 0.00000 0.00026 0.00026 1.94940 D93 -1.20277 0.00000 0.00000 0.00044 0.00044 -1.20233 D94 -1.52364 0.00000 0.00000 0.00002 0.00002 -1.52362 D95 -0.00593 0.00000 0.00000 0.00033 0.00033 -0.00560 D96 3.12535 0.00000 0.00000 0.00050 0.00050 3.12585 D97 2.07836 -0.00001 0.00000 -0.00024 -0.00024 2.07811 D98 -2.68711 0.00000 0.00000 0.00006 0.00006 -2.68705 D99 0.44416 0.00000 0.00000 0.00024 0.00024 0.44440 D100 -1.25805 0.00000 0.00000 -0.00029 -0.00029 -1.25834 D101 2.43668 0.00000 0.00000 0.00002 0.00002 2.43670 D102 -1.94973 0.00001 0.00000 0.00031 0.00031 -1.94942 D103 1.20204 0.00000 0.00000 0.00026 0.00026 1.20231 D104 0.00519 0.00001 0.00000 0.00031 0.00031 0.00551 D105 -3.12622 0.00000 0.00000 0.00027 0.00027 -3.12595 D106 2.68722 0.00000 0.00000 0.00004 0.00004 2.68725 D107 -0.44419 0.00000 0.00000 -0.00001 -0.00001 -0.44420 D108 -0.00891 0.00000 0.00000 -0.00011 -0.00011 -0.00902 D109 3.12463 0.00000 0.00000 -0.00007 -0.00007 3.12455 D110 1.19548 0.00001 0.00000 0.00016 0.00016 1.19564 D111 0.00918 0.00000 0.00000 -0.00013 -0.00013 0.00905 D112 -3.12425 0.00000 0.00000 -0.00027 -0.00027 -3.12452 D113 0.19238 0.00000 0.00000 -0.00004 -0.00004 0.19234 D114 1.52161 0.00000 0.00000 -0.00019 -0.00019 1.52142 D115 -1.63085 0.00000 0.00000 -0.00001 -0.00001 -1.63086 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001440 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-3.081185D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 1.4495 1.3439 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 1.3428 1.5026 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1006 1.0997 1.0937 -DE/DX = 0.0 ! ! R4 R(1,20) 2.8926 1.7805 2.9838 -DE/DX = 0.0 ! ! R5 R(2,3) 1.393 1.3428 1.5026 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1006 1.0997 1.0937 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4905 1.4834 1.5368 -DE/DX = 0.0 ! ! R8 R(3,10) 1.1024 1.1003 1.1181 -DE/DX = 0.0 ! ! R9 R(3,16) 2.1626 2.2 1.5357 -DE/DX = 0.0 ! ! R10 R(4,5) 1.523 1.5206 1.5264 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1261 1.1234 1.1193 -DE/DX = 0.0 ! ! R12 R(4,14) 1.1224 1.1261 1.1193 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4905 1.4833 1.5369 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1261 1.1261 1.1193 -DE/DX = 0.0 ! ! R15 R(5,12) 1.1224 1.1234 1.1192 -DE/DX = 0.0 ! ! R16 R(6,9) 1.1024 1.1003 1.1181 -DE/DX = 0.0 ! ! R17 R(6,15) 2.1622 2.3074 1.5358 -DE/DX = 0.0 ! ! R18 R(7,22) 3.3174 1.6831 3.8463 -DE/DX = 0.0 ! ! R19 R(14,18) 2.2311 1.6473 2.449 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4085 1.3115 1.5486 -DE/DX = 0.0 ! ! R21 R(15,17) 1.093 1.0811 1.1213 -DE/DX = 0.0 ! ! R22 R(15,20) 1.4893 1.5196 1.5111 -DE/DX = 0.0 ! ! R23 R(16,18) 1.0929 1.0811 1.1213 -DE/DX = 0.0 ! ! R24 R(16,19) 1.4892 1.5197 1.5112 -DE/DX = 0.0 ! ! R25 R(19,21) 1.409 1.4099 1.398 -DE/DX = 0.0 ! ! R26 R(19,23) 1.2206 1.212 1.2198 -DE/DX = 0.0 ! ! R27 R(20,21) 1.4089 1.4099 1.398 -DE/DX = 0.0 ! ! R28 R(20,22) 1.2206 1.212 1.2198 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.2201 120.5206 114.2731 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3251 117.4845 126.0355 -DE/DX = 0.0 ! ! A3 A(2,1,20) 98.7727 96.4348 99.0755 -DE/DX = 0.0 ! ! A4 A(6,1,7) 120.7306 121.9948 119.6906 -DE/DX = 0.0 ! ! A5 A(6,1,20) 73.4917 98.5288 58.5656 -DE/DX = 0.0 ! ! A6 A(7,1,20) 89.35 74.6988 108.446 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2176 120.5187 114.2748 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.327 117.4857 126.0362 -DE/DX = 0.0 ! ! A9 A(3,2,8) 120.7326 121.9955 119.6881 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.926 122.5238 107.3996 -DE/DX = 0.0 ! ! A11 A(2,3,10) 119.9773 121.6596 112.2681 -DE/DX = 0.0 ! ! A12 A(2,3,16) 96.74 83.8267 108.6554 -DE/DX = 0.0 ! ! A13 A(4,3,10) 116.2549 115.787 111.3589 -DE/DX = 0.0 ! ! A14 A(4,3,16) 94.8209 81.0326 106.5657 -DE/DX = 0.0 ! ! A15 A(10,3,16) 98.0464 104.0384 110.368 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.5617 114.6287 110.0356 -DE/DX = 0.0 ! ! A17 A(3,4,13) 107.4554 109.3452 108.9301 -DE/DX = 0.0 ! ! A18 A(3,4,14) 110.0788 107.6704 109.4841 -DE/DX = 0.0 ! ! A19 A(5,4,13) 109.0837 108.8638 110.2811 -DE/DX = 0.0 ! ! A20 A(5,4,14) 109.9384 109.352 110.4187 -DE/DX = 0.0 ! ! A21 A(13,4,14) 106.4427 106.6864 107.6425 -DE/DX = 0.0 ! ! A22 A(4,5,6) 113.5605 114.6275 110.0338 -DE/DX = 0.0 ! ! A23 A(4,5,11) 109.0839 109.3512 110.2781 -DE/DX = 0.0 ! ! A24 A(4,5,12) 109.9419 108.866 110.4211 -DE/DX = 0.0 ! ! A25 A(6,5,11) 107.459 107.662 108.9203 -DE/DX = 0.0 ! ! A26 A(6,5,12) 110.0767 109.3489 109.4942 -DE/DX = 0.0 ! ! A27 A(11,5,12) 106.4384 106.6913 107.6445 -DE/DX = 0.0 ! ! A28 A(1,6,5) 119.9219 122.5241 107.3881 -DE/DX = 0.0 ! ! A29 A(1,6,9) 119.9714 121.6599 112.2705 -DE/DX = 0.0 ! ! A30 A(1,6,15) 96.742 73.5348 108.6592 -DE/DX = 0.0 ! ! A31 A(5,6,9) 116.2583 115.7866 111.3612 -DE/DX = 0.0 ! ! A32 A(5,6,15) 94.8465 84.5405 106.5717 -DE/DX = 0.0 ! ! A33 A(9,6,15) 98.0362 115.2373 110.3652 -DE/DX = 0.0 ! ! A34 A(1,7,22) 88.5646 98.1272 71.7044 -DE/DX = 0.0 ! ! A35 A(4,14,18) 99.9553 122.3288 90.7315 -DE/DX = 0.0 ! ! A36 A(6,15,16) 107.5741 122.8829 109.6102 -DE/DX = 0.0 ! ! A37 A(6,15,17) 88.6167 75.0743 109.5695 -DE/DX = 0.0 ! ! A38 A(6,15,20) 100.06 73.8448 113.3828 -DE/DX = 0.0 ! ! A39 A(16,15,17) 126.1419 129.361 111.3194 -DE/DX = 0.0 ! ! A40 A(16,15,20) 106.9966 108.4639 104.1067 -DE/DX = 0.0 ! ! A41 A(17,15,20) 120.5038 122.1752 108.7746 -DE/DX = 0.0 ! ! A42 A(3,16,15) 107.5817 96.2913 109.6077 -DE/DX = 0.0 ! ! A43 A(3,16,18) 88.6045 90.4471 109.5752 -DE/DX = 0.0 ! ! A44 A(3,16,19) 100.0162 82.5644 113.3917 -DE/DX = 0.0 ! ! A45 A(15,16,18) 126.1568 129.3563 111.3196 -DE/DX = 0.0 ! ! A46 A(15,16,19) 106.9996 108.4713 104.1045 -DE/DX = 0.0 ! ! A47 A(18,16,19) 120.5088 122.1724 108.7641 -DE/DX = 0.0 ! ! A48 A(14,18,16) 104.6165 90.6697 89.9805 -DE/DX = 0.0 ! ! A49 A(16,19,21) 109.0186 107.7701 111.0662 -DE/DX = 0.0 ! ! A50 A(16,19,23) 134.7639 130.1267 133.1097 -DE/DX = 0.0 ! ! A51 A(21,19,23) 116.2153 122.1032 115.8089 -DE/DX = 0.0 ! ! A52 A(1,20,15) 67.75 88.8518 55.6109 -DE/DX = 0.0 ! ! A53 A(1,20,21) 94.4143 92.493 101.3982 -DE/DX = 0.0 ! ! A54 A(1,20,22) 107.9545 89.028 113.981 -DE/DX = 0.0 ! ! A55 A(15,20,21) 109.0186 107.7789 111.0665 -DE/DX = 0.0 ! ! A56 A(15,20,22) 134.7608 130.1232 133.12 -DE/DX = 0.0 ! ! A57 A(21,20,22) 116.2183 122.0979 115.798 -DE/DX = 0.0 ! ! A58 A(19,21,20) 107.964 107.5158 109.6265 -DE/DX = 0.0 ! ! A59 A(7,22,20) 68.3428 76.4511 63.9673 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0009 7.3891 -0.0009 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.3327 -172.5507 -179.6498 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -170.3212 -172.5554 179.6574 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0107 7.5048 0.0085 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -75.9067 -96.4821 -59.5156 -DE/DX = 0.0 ! ! D6 D(20,1,2,8) 94.4252 83.5781 120.8355 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 33.6682 1.6468 57.6548 -DE/DX = 0.0 ! ! D8 D(2,1,6,9) -169.2354 179.5909 -179.6138 -DE/DX = 0.0 ! ! D9 D(2,1,6,15) -65.8985 -70.5272 -57.2557 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -156.0507 -178.4113 -122.0271 -DE/DX = 0.0 ! ! D11 D(7,1,6,9) 1.0457 -0.4672 0.7043 -DE/DX = 0.0 ! ! D12 D(7,1,6,15) 104.3826 109.4147 123.0624 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) 124.8992 104.3536 143.4777 -DE/DX = 0.0 ! ! D14 D(20,1,6,9) -78.0044 -77.7023 -93.7909 -DE/DX = 0.0 ! ! D15 D(2,1,7,22) 110.6009 118.2585 122.9064 -DE/DX = 0.0 ! ! D16 D(6,1,7,22) -59.476 -61.6851 -57.4522 -DE/DX = 0.0 ! ! D17 D(20,1,7,22) 10.8092 28.9091 6.2732 -DE/DX = 0.0 ! ! D18 D(2,1,20,15) 75.1548 71.3902 79.0561 -DE/DX = 0.0 ! ! D19 D(2,1,20,21) -33.6022 -36.3573 -28.784 -DE/DX = 0.0 ! ! D20 D(2,1,20,22) -152.9958 -158.4445 -153.9241 -DE/DX = 0.0 ! ! D21 D(6,1,20,15) -41.8002 -50.8654 -33.9152 -DE/DX = 0.0 ! ! D22 D(6,1,20,21) -150.5573 -158.6129 -141.7552 -DE/DX = 0.0 ! ! D23 D(6,1,20,22) 90.0492 79.3 93.1047 -DE/DX = 0.0 ! ! D24 D(7,1,20,15) -164.237 -171.8247 -147.9995 -DE/DX = 0.0 ! ! D25 D(7,1,20,21) 87.006 80.4278 104.1605 -DE/DX = 0.0 ! ! D26 D(7,1,20,22) -32.3876 -41.6593 -20.9796 -DE/DX = 0.0 ! ! D27 D(1,2,3,4) -33.6624 1.6559 -57.6444 -DE/DX = 0.0 ! ! D28 D(1,2,3,10) 169.2231 179.5933 179.6206 -DE/DX = 0.0 ! ! D29 D(1,2,3,16) 65.8738 76.8873 57.2631 -DE/DX = 0.0 ! ! D30 D(8,2,3,4) 156.0465 -178.4072 122.0287 -DE/DX = 0.0 ! ! D31 D(8,2,3,10) -1.068 -0.4697 -0.7062 -DE/DX = 0.0 ! ! D32 D(8,2,3,16) -104.4172 -103.1757 -123.0637 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) 32.1903 -17.9768 55.0352 -DE/DX = 0.0 ! ! D34 D(2,3,4,13) -88.5422 -140.5183 -65.9704 -DE/DX = 0.0 ! ! D35 D(2,3,4,14) 155.9358 103.9362 176.5644 -DE/DX = 0.0 ! ! D36 D(10,3,4,5) -169.8722 163.9729 178.3302 -DE/DX = 0.0 ! ! D37 D(10,3,4,13) 69.3954 41.4315 57.3246 -DE/DX = 0.0 ! ! D38 D(10,3,4,14) -46.1267 -74.1141 -60.1406 -DE/DX = 0.0 ! ! D39 D(16,3,4,5) -68.4386 -94.695 -61.2569 -DE/DX = 0.0 ! ! D40 D(16,3,4,13) 170.8289 142.7635 177.7375 -DE/DX = 0.0 ! ! D41 D(16,3,4,14) 55.3068 27.2179 60.2723 -DE/DX = 0.0 ! ! D42 D(2,3,16,15) -57.5093 -61.2365 -54.493 -DE/DX = 0.0 ! ! D43 D(2,3,16,18) 174.8019 169.0564 -176.9253 -DE/DX = 0.0 ! ! D44 D(2,3,16,19) 54.0463 46.6458 61.3529 -DE/DX = 0.0 ! ! D45 D(4,3,16,15) 63.4283 63.1343 60.9563 -DE/DX = 0.0 ! ! D46 D(4,3,16,18) -64.2606 -66.5728 -61.476 -DE/DX = 0.0 ! ! D47 D(4,3,16,19) 174.9838 171.0167 176.8022 -DE/DX = 0.0 ! ! D48 D(10,3,16,15) -179.167 177.6228 -177.9955 -DE/DX = 0.0 ! ! D49 D(10,3,16,18) 53.1442 47.9157 59.5722 -DE/DX = 0.0 ! ! D50 D(10,3,16,19) -67.6115 -74.4948 -62.1496 -DE/DX = 0.0 ! ! D51 D(3,4,5,6) 0.0135 24.8409 0.0262 -DE/DX = 0.0 ! ! D52 D(3,4,5,11) -119.8019 -96.1392 -120.1503 -DE/DX = 0.0 ! ! D53 D(3,4,5,12) 123.8345 147.6481 121.0094 -DE/DX = 0.0 ! ! D54 D(13,4,5,6) 119.825 147.6424 120.2179 -DE/DX = 0.0 ! ! D55 D(13,4,5,11) 0.0095 26.6622 0.0414 -DE/DX = 0.0 ! ! D56 D(13,4,5,12) -116.354 -89.5505 -118.7989 -DE/DX = 0.0 ! ! D57 D(14,4,5,6) -123.8083 -96.1515 -120.9439 -DE/DX = 0.0 ! ! D58 D(14,4,5,11) 116.3762 142.8683 118.8796 -DE/DX = 0.0 ! ! D59 D(14,4,5,12) 0.0126 26.6556 0.0393 -DE/DX = 0.0 ! ! D60 D(3,4,14,18) -33.8053 -3.502 -30.846 -DE/DX = 0.0 ! ! D61 D(5,4,14,18) 92.0216 121.6291 90.4521 -DE/DX = 0.0 ! ! D62 D(13,4,14,18) -149.9647 -120.7885 -149.1159 -DE/DX = 0.0 ! ! D63 D(4,5,6,1) -32.2102 -17.9679 -55.076 -DE/DX = 0.0 ! ! D64 D(4,5,6,9) 169.8716 163.9755 -178.3676 -DE/DX = 0.0 ! ! D65 D(4,5,6,15) 68.4356 48.5395 61.2178 -DE/DX = 0.0 ! ! D66 D(11,5,6,1) 88.5243 103.9371 65.9185 -DE/DX = 0.0 ! ! D67 D(11,5,6,9) -69.3939 -74.1195 -57.3731 -DE/DX = 0.0 ! ! D68 D(11,5,6,15) -170.8298 170.4445 -177.7876 -DE/DX = 0.0 ! ! D69 D(12,5,6,1) -155.9578 -140.5142 -176.6137 -DE/DX = 0.0 ! ! D70 D(12,5,6,9) 46.1241 41.4292 60.0947 -DE/DX = 0.0 ! ! D71 D(12,5,6,15) -55.3119 -74.0068 -60.3199 -DE/DX = 0.0 ! ! D72 D(1,6,15,16) 57.5454 61.8747 54.4783 -DE/DX = 0.0 ! ! D73 D(1,6,15,17) -174.7787 -170.5909 176.9082 -DE/DX = 0.0 ! ! D74 D(1,6,15,20) -54.0224 -39.9756 -61.3666 -DE/DX = 0.0 ! ! D75 D(5,6,15,16) -63.3931 -64.3851 -60.9625 -DE/DX = 0.0 ! ! D76 D(5,6,15,17) 64.2827 63.1493 61.4674 -DE/DX = 0.0 ! ! D77 D(5,6,15,20) -174.9609 -166.2354 -176.8075 -DE/DX = 0.0 ! ! D78 D(9,6,15,16) 179.1952 179.6343 177.9844 -DE/DX = 0.0 ! ! D79 D(9,6,15,17) -53.1289 -52.8312 -59.5857 -DE/DX = 0.0 ! ! D80 D(9,6,15,20) 67.6274 77.784 62.1395 -DE/DX = 0.0 ! ! D81 D(1,7,22,20) -28.5662 -44.7974 -16.39 -DE/DX = 0.0 ! ! D82 D(4,14,18,16) -20.1398 -55.407 -0.9253 -DE/DX = 0.0 ! ! D83 D(6,15,16,3) -0.0201 1.908 0.01 -DE/DX = 0.0 ! ! D84 D(6,15,16,18) 101.5112 97.68 121.3977 -DE/DX = 0.0 ! ! D85 D(6,15,16,19) -106.738 -82.3275 -121.5953 -DE/DX = 0.0 ! ! D86 D(17,15,16,3) -101.5544 -95.7709 -121.3721 -DE/DX = 0.0 ! ! D87 D(17,15,16,18) -0.0231 0.0012 0.0156 -DE/DX = 0.0 ! ! D88 D(17,15,16,19) 151.7277 179.9936 117.0226 -DE/DX = 0.0 ! ! D89 D(20,15,16,3) 106.7427 84.2395 121.6073 -DE/DX = 0.0 ! ! D90 D(20,15,16,18) -151.726 -179.9884 -117.005 -DE/DX = 0.0 ! ! D91 D(20,15,16,19) 0.0249 0.0041 0.0021 -DE/DX = 0.0 ! ! D92 D(6,15,20,21) 111.6777 119.9438 120.0939 -DE/DX = 0.0 ! ! D93 D(6,15,20,22) -68.9135 -60.0666 -61.4426 -DE/DX = 0.0 ! ! D94 D(16,15,20,1) -87.2984 -92.2532 -88.5617 -DE/DX = 0.0 ! ! D95 D(16,15,20,21) -0.3397 -0.0032 1.0369 -DE/DX = 0.0 ! ! D96 D(16,15,20,22) 179.0692 179.9864 179.5004 -DE/DX = 0.0 ! ! D97 D(17,15,20,1) 119.0811 87.7563 152.6637 -DE/DX = 0.0 ! ! D98 D(17,15,20,21) -153.9602 -179.9936 -117.7378 -DE/DX = 0.0 ! ! D99 D(17,15,20,22) 25.4487 -0.004 60.7257 -DE/DX = 0.0 ! ! D100 D(15,16,18,14) -72.081 -45.1009 -89.2854 -DE/DX = 0.0 ! ! D101 D(19,16,18,14) 139.6116 134.9076 156.5811 -DE/DX = 0.0 ! ! D102 D(3,16,19,21) -111.7114 -94.1856 -120.0977 -DE/DX = 0.0 ! ! D103 D(3,16,19,23) 68.872 85.8187 61.422 -DE/DX = 0.0 ! ! D104 D(15,16,19,21) 0.2976 -0.0038 -1.0405 -DE/DX = 0.0 ! ! D105 D(15,16,19,23) -179.119 -179.9996 -179.5209 -DE/DX = 0.0 ! ! D106 D(18,16,19,21) 153.9663 179.9893 117.7283 -DE/DX = 0.0 ! ! D107 D(18,16,19,23) -25.4503 -0.0064 -60.7521 -DE/DX = 0.0 ! ! D108 D(16,19,21,20) -0.5104 0.0017 1.7491 -DE/DX = 0.0 ! ! D109 D(23,19,21,20) 179.0279 179.9979 -179.4832 -DE/DX = 0.0 ! ! D110 D(1,20,21,19) 68.4958 89.5938 55.5833 -DE/DX = 0.0 ! ! D111 D(15,20,21,19) 0.5259 0.0007 -1.7477 -DE/DX = 0.0 ! ! D112 D(22,20,21,19) -179.0062 -179.99 179.498 -DE/DX = 0.0 ! ! D113 D(1,20,22,7) 11.0226 25.525 6.1699 -DE/DX = 0.0 ! ! D114 D(15,20,22,7) 87.1821 113.2035 70.6807 -DE/DX = 0.0 ! ! D115 D(21,20,22,7) -93.4409 -66.8082 -110.9119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904398 0.465058 -0.086416 2 6 0 -0.501703 0.368130 -1.420831 3 6 0 0.587635 -0.446003 -1.722615 4 6 0 1.709968 -0.576962 -0.750542 5 6 0 1.271051 -0.471120 0.703981 6 6 0 -0.194736 -0.257669 0.869963 7 1 0 -1.849292 0.965833 0.173931 8 1 0 -1.126161 0.791948 -2.221965 9 1 0 -0.587458 -0.346859 1.896130 10 1 0 0.821507 -0.686269 -2.772746 11 1 0 1.796099 0.401582 1.184428 12 1 0 1.593592 -1.385943 1.268727 13 1 0 2.447370 0.244466 -0.973308 14 1 0 2.252957 -1.545115 -0.917019 15 6 0 -0.747032 -2.224903 0.162898 16 6 0 -0.340818 -2.322918 -1.182190 17 1 0 -0.228798 -2.651427 1.025482 18 1 0 0.549320 -2.838766 -1.550998 19 6 0 -1.573044 -2.251726 -2.015425 20 6 0 -2.230502 -2.093730 0.161189 21 8 0 -2.691029 -2.106495 -1.170308 22 8 0 -3.085346 -1.992312 1.026489 23 8 0 -1.804888 -2.299614 -3.212810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397220 0.000000 3 C 2.394440 1.393034 0.000000 4 C 2.891674 2.496793 1.490539 0.000000 5 C 2.496745 2.891682 2.521122 1.522987 0.000000 6 C 1.393059 2.394492 2.714597 2.521088 1.490518 7 H 1.100628 2.171753 3.395406 3.987881 3.475965 8 H 2.171775 1.100629 2.172319 3.476008 3.987873 9 H 2.165675 3.394230 3.806047 3.512263 2.211497 10 H 3.394211 2.165714 1.102360 2.211474 3.512266 11 H 2.985257 3.473959 3.260320 2.170041 1.126105 12 H 3.391544 3.834157 3.292957 2.178404 1.122440 13 H 3.474131 2.985398 2.120571 1.126113 2.170044 14 H 3.834004 3.391531 2.151820 1.122440 2.178359 15 C 2.706069 3.048312 2.915644 3.096277 2.727854 16 C 3.048139 2.706395 2.162613 2.727711 3.095952 17 H 3.377163 3.895722 3.616973 3.349101 2.665830 18 H 3.895324 3.377244 2.399216 2.665256 3.348369 19 C 3.398394 2.892225 2.831062 3.896529 4.319099 20 C 2.892620 3.398866 3.769034 4.319623 3.897224 21 O 3.313572 3.313560 3.716439 4.678082 4.678193 22 O 3.468971 4.270396 4.841429 5.306232 4.625607 23 O 4.269501 3.467902 3.373533 4.624339 5.305285 6 7 8 9 10 6 C 0.000000 7 H 2.172320 0.000000 8 H 3.395478 2.508679 0.000000 9 H 1.102363 2.506263 4.306483 0.000000 10 H 3.806019 4.306450 2.506371 4.888638 0.000000 11 H 2.120596 3.824704 4.505053 2.597697 4.218112 12 H 2.151775 4.310787 4.932059 2.496059 4.173627 13 H 3.260447 4.505312 3.824789 4.218238 2.597628 14 H 3.292723 4.931884 4.310822 4.173438 2.496074 15 C 2.162171 3.375780 3.864285 2.560587 3.666840 16 C 2.915120 3.863992 3.376431 3.666291 2.561150 17 H 2.399047 4.054098 4.817468 2.489518 4.403580 18 H 3.616177 4.817021 4.054567 4.402790 2.489979 19 C 3.768484 3.901574 3.083231 4.460960 2.959404 20 C 2.831576 3.083246 3.902067 2.959927 4.461354 21 O 3.716496 3.457556 3.457711 4.113924 4.113728 22 O 3.374776 3.317424 4.705631 3.115002 5.603877 23 O 4.840575 4.704798 3.316655 5.603272 3.113598 11 12 13 14 15 11 H 0.000000 12 H 1.800934 0.000000 13 H 2.259351 2.900671 0.000000 14 H 2.900764 2.288577 1.800990 0.000000 15 C 3.795980 2.721256 4.194395 3.260102 0.000000 16 C 4.194067 3.259886 3.795930 2.720838 1.408502 17 H 3.666925 2.231977 4.420773 3.340111 1.092950 18 H 4.420053 3.339468 3.666421 2.231107 2.234904 19 C 5.350723 4.643579 4.845691 4.042781 2.329830 20 C 4.846350 4.043674 5.351330 4.643803 1.489259 21 O 5.654162 4.982576 5.654111 4.982198 2.360208 22 O 5.439134 4.724281 6.293911 5.698657 2.503518 23 O 6.292795 5.698126 5.437777 4.722926 3.538367 16 17 18 19 20 16 C 0.000000 17 H 2.234789 0.000000 18 H 1.092916 2.697927 0.000000 19 C 1.489205 3.348713 2.250498 0.000000 20 C 2.329828 2.250521 3.348742 2.279225 0.000000 21 O 2.360184 3.343804 3.343801 1.408973 1.408948 22 O 3.538361 2.931604 4.535496 3.406992 1.220569 23 O 2.503490 4.535521 2.931655 1.220563 3.406964 21 22 23 21 O 0.000000 22 O 2.234825 0.000000 23 O 2.234805 4.439106 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 -0.846081 0.698658 1.436082 2 6 0 -0.846479 -0.698562 1.436010 3 6 0 -1.304056 -1.357029 0.296893 4 6 0 -2.401953 -0.760850 -0.516065 5 6 0 -2.401633 0.762137 -0.515831 6 6 0 -1.303299 1.357568 0.297046 7 1 0 -0.348735 1.254188 2.245659 8 1 0 -0.349609 -1.254491 2.245607 9 1 0 -1.152992 2.444572 0.192000 10 1 0 -1.154254 -2.444066 0.191501 11 1 0 -3.376172 1.130458 -0.088367 12 1 0 -2.352138 1.145115 -1.569752 13 1 0 -3.376726 -1.128892 -0.088872 14 1 0 -2.352386 -1.143462 -1.570115 15 6 0 0.277534 0.704611 -1.025678 16 6 0 0.277033 -0.703890 -1.026157 17 1 0 -0.141721 1.349632 -1.802025 18 1 0 -0.142899 -1.348295 -1.802601 19 6 0 1.466489 -1.139971 -0.243366 20 6 0 1.467700 1.139254 -0.243067 21 8 0 2.155178 -0.000769 0.218296 22 8 0 1.950932 2.218917 0.057935 23 8 0 1.948402 -2.220188 0.057738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578367 0.8580016 0.6508874 ********************************************************************** 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 -- -1.55276 -1.45887 -1.44115 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19321 -1.18304 -0.96999 -0.89295 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57163 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52976 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36842 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05603 0.06849 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11628 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13412 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150342 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150374 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083394 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140038 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140044 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083397 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.847302 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847286 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861287 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861264 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900609 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909906 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900612 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909903 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206815 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.207006 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826747 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826721 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 3.678875 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678896 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258666 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265245 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265272 Mulliken charges: 1 1 C -0.150342 2 C -0.150374 3 C -0.083394 4 C -0.140038 5 C -0.140044 6 C -0.083397 7 H 0.152698 8 H 0.152714 9 H 0.138713 10 H 0.138736 11 H 0.099391 12 H 0.090094 13 H 0.099388 14 H 0.090097 15 C -0.206815 16 C -0.207006 17 H 0.173253 18 H 0.173279 19 C 0.321125 20 C 0.321104 21 O -0.258666 22 O -0.265245 23 O -0.265272 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002356 2 C 0.002341 3 C 0.055343 4 C 0.049447 5 C 0.049441 6 C 0.055316 15 C -0.033562 16 C -0.033727 19 C 0.321125 20 C 0.321104 21 O -0.258666 22 O -0.265245 23 O -0.265272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8579 Y= 0.0028 Z= -1.9275 Tot= 6.1669 N-N= 4.686161596303D+02 E-N=-8.394357807683D+02 KE=-4.711694995125D+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,-0.9043978239,0.4650577682,-0.0864157627|C,-0 .5017027837,0.3681303745,-1.4208312861|C,0.5876352029,-0.4460028164,-1 .72261494|C,1.7099680095,-0.5769621857,-0.7505419844|C,1.271051292,-0. 4711202347,0.70398137|C,-0.1947362289,-0.2576689074,0.8699634824|H,-1. 8492921288,0.9658325558,0.1739307178|H,-1.1261612373,0.791947571,-2.22 19651645|H,-0.5874583524,-0.3468594253,1.896130274|H,0.8215074457,-0.6 862690399,-2.7727456666|H,1.7960992346,0.4015819991,1.1844279888|H,1.5 935924565,-1.3859434719,1.2687271759|H,2.4473702564,0.2444658848,-0.97 33083375|H,2.2529566606,-1.5451154273,-0.9170193861|C,-0.747032083,-2. 2249029805,0.1628977782|C,-0.3408182247,-2.3229179276,-1.1821898314|H, -0.2287978282,-2.6514271002,1.0254817153|H,0.549320007,-2.838766137,-1 .5509979015|C,-1.5730444179,-2.2517263698,-2.0154254879|C,-2.230501677 8,-2.0937295432,0.1611894441|O,-2.6910289085,-2.1064953005,-1.17030789 83|O,-3.0853464173,-1.9923118303,1.0264889838|O,-1.8048882428,-2.29961 44757,-3.2128097233||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515047| RMSD=9.951e-009|RMSF=1.216e-005|Dipole=2.2889847,0.4635019,0.6575007|P G=C01 [X(C10H10O3)]||@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 17:26:39 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\endoDA_QTS2_AM1_SE.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9043978239,0.4650577682,-0.0864157627 C,0,-0.5017027837,0.3681303745,-1.4208312861 C,0,0.5876352029,-0.4460028164,-1.72261494 C,0,1.7099680095,-0.5769621857,-0.7505419844 C,0,1.271051292,-0.4711202347,0.70398137 C,0,-0.1947362289,-0.2576689074,0.8699634824 H,0,-1.8492921288,0.9658325558,0.1739307178 H,0,-1.1261612373,0.791947571,-2.2219651645 H,0,-0.5874583524,-0.3468594253,1.896130274 H,0,0.8215074457,-0.6862690399,-2.7727456666 H,0,1.7960992346,0.4015819991,1.1844279888 H,0,1.5935924565,-1.3859434719,1.2687271759 H,0,2.4473702564,0.2444658848,-0.9733083375 H,0,2.2529566606,-1.5451154273,-0.9170193861 C,0,-0.747032083,-2.2249029805,0.1628977782 C,0,-0.3408182247,-2.3229179276,-1.1821898314 H,0,-0.2287978282,-2.6514271002,1.0254817153 H,0,0.549320007,-2.838766137,-1.5509979015 C,0,-1.5730444179,-2.2517263698,-2.0154254879 C,0,-2.2305016778,-2.0937295432,0.1611894441 O,0,-2.6910289085,-2.1064953005,-1.1703078983 O,0,-3.0853464173,-1.9923118303,1.0264889838 O,0,-1.8048882428,-2.2996144757,-3.2128097233 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(1,20) 2.8926 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.393 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1006 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.1024 calculate D2E/DX2 analytically ! ! R9 R(3,16) 2.1626 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.523 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.1261 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.1224 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4905 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1261 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.1224 calculate D2E/DX2 analytically ! ! R16 R(6,9) 1.1024 calculate D2E/DX2 analytically ! ! R17 R(6,15) 2.1622 calculate D2E/DX2 analytically ! ! R18 R(7,22) 3.3174 calculate D2E/DX2 analytically ! ! R19 R(14,18) 2.2311 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4085 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.093 calculate D2E/DX2 analytically ! ! R22 R(15,20) 1.4893 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.0929 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.4892 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.409 calculate D2E/DX2 analytically ! ! R26 R(19,23) 1.2206 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.4089 calculate D2E/DX2 analytically ! ! R28 R(20,22) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2201 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.3251 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 98.7727 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 120.7306 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 73.4917 calculate D2E/DX2 analytically ! ! A6 A(7,1,20) 89.35 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.2176 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 120.327 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 120.7326 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.926 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 119.9773 calculate D2E/DX2 analytically ! ! A12 A(2,3,16) 96.74 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 116.2549 calculate D2E/DX2 analytically ! ! A14 A(4,3,16) 94.8209 calculate D2E/DX2 analytically ! ! A15 A(10,3,16) 98.0464 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 113.5617 calculate D2E/DX2 analytically ! ! A17 A(3,4,13) 107.4554 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 110.0788 calculate D2E/DX2 analytically ! ! A19 A(5,4,13) 109.0837 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 109.9384 calculate D2E/DX2 analytically ! ! A21 A(13,4,14) 106.4427 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 113.5605 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 109.0839 calculate D2E/DX2 analytically ! ! A24 A(4,5,12) 109.9419 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 107.459 calculate D2E/DX2 analytically ! ! A26 A(6,5,12) 110.0767 calculate D2E/DX2 analytically ! ! A27 A(11,5,12) 106.4384 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 119.9219 calculate D2E/DX2 analytically ! ! A29 A(1,6,9) 119.9714 calculate D2E/DX2 analytically ! ! A30 A(1,6,15) 96.742 calculate D2E/DX2 analytically ! ! A31 A(5,6,9) 116.2583 calculate D2E/DX2 analytically ! ! A32 A(5,6,15) 94.8465 calculate D2E/DX2 analytically ! ! A33 A(9,6,15) 98.0362 calculate D2E/DX2 analytically ! ! A34 A(1,7,22) 88.5646 calculate D2E/DX2 analytically ! ! A35 A(4,14,18) 99.9553 calculate D2E/DX2 analytically ! ! A36 A(6,15,16) 107.5741 calculate D2E/DX2 analytically ! ! A37 A(6,15,17) 88.6167 calculate D2E/DX2 analytically ! ! A38 A(6,15,20) 100.06 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 126.1419 calculate D2E/DX2 analytically ! ! A40 A(16,15,20) 106.9966 calculate D2E/DX2 analytically ! ! A41 A(17,15,20) 120.5038 calculate D2E/DX2 analytically ! ! A42 A(3,16,15) 107.5817 calculate D2E/DX2 analytically ! ! A43 A(3,16,18) 88.6045 calculate D2E/DX2 analytically ! ! A44 A(3,16,19) 100.0162 calculate D2E/DX2 analytically ! ! A45 A(15,16,18) 126.1568 calculate D2E/DX2 analytically ! ! A46 A(15,16,19) 106.9996 calculate D2E/DX2 analytically ! ! A47 A(18,16,19) 120.5088 calculate D2E/DX2 analytically ! ! A48 A(14,18,16) 104.6165 calculate D2E/DX2 analytically ! ! A49 A(16,19,21) 109.0186 calculate D2E/DX2 analytically ! ! A50 A(16,19,23) 134.7639 calculate D2E/DX2 analytically ! ! A51 A(21,19,23) 116.2153 calculate D2E/DX2 analytically ! ! A52 A(1,20,15) 67.75 calculate D2E/DX2 analytically ! ! A53 A(1,20,21) 94.4143 calculate D2E/DX2 analytically ! ! A54 A(1,20,22) 107.9545 calculate D2E/DX2 analytically ! ! A55 A(15,20,21) 109.0186 calculate D2E/DX2 analytically ! ! A56 A(15,20,22) 134.7608 calculate D2E/DX2 analytically ! ! A57 A(21,20,22) 116.2183 calculate D2E/DX2 analytically ! ! A58 A(19,21,20) 107.964 calculate D2E/DX2 analytically ! ! A59 A(7,22,20) 68.3428 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0009 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.3327 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.3212 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0107 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) -75.9067 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,8) 94.4252 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 33.6682 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,9) -169.2354 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,15) -65.8985 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -156.0507 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,9) 1.0457 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,15) 104.3826 calculate D2E/DX2 analytically ! ! D13 D(20,1,6,5) 124.8992 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,9) -78.0044 calculate D2E/DX2 analytically ! ! D15 D(2,1,7,22) 110.6009 calculate D2E/DX2 analytically ! ! D16 D(6,1,7,22) -59.476 calculate D2E/DX2 analytically ! ! D17 D(20,1,7,22) 10.8092 calculate D2E/DX2 analytically ! ! D18 D(2,1,20,15) 75.1548 calculate D2E/DX2 analytically ! ! D19 D(2,1,20,21) -33.6022 calculate D2E/DX2 analytically ! ! D20 D(2,1,20,22) -152.9958 calculate D2E/DX2 analytically ! ! D21 D(6,1,20,15) -41.8002 calculate D2E/DX2 analytically ! ! D22 D(6,1,20,21) -150.5573 calculate D2E/DX2 analytically ! ! D23 D(6,1,20,22) 90.0492 calculate D2E/DX2 analytically ! ! D24 D(7,1,20,15) -164.237 calculate D2E/DX2 analytically ! ! D25 D(7,1,20,21) 87.006 calculate D2E/DX2 analytically ! ! D26 D(7,1,20,22) -32.3876 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,4) -33.6624 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,10) 169.2231 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,16) 65.8738 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,4) 156.0465 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,10) -1.068 calculate D2E/DX2 analytically ! ! D32 D(8,2,3,16) -104.4172 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,5) 32.1903 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,13) -88.5422 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,14) 155.9358 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,5) -169.8722 calculate D2E/DX2 analytically ! ! D37 D(10,3,4,13) 69.3954 calculate D2E/DX2 analytically ! ! D38 D(10,3,4,14) -46.1267 calculate D2E/DX2 analytically ! ! D39 D(16,3,4,5) -68.4386 calculate D2E/DX2 analytically ! ! D40 D(16,3,4,13) 170.8289 calculate D2E/DX2 analytically ! ! D41 D(16,3,4,14) 55.3068 calculate D2E/DX2 analytically ! ! D42 D(2,3,16,15) -57.5093 calculate D2E/DX2 analytically ! ! D43 D(2,3,16,18) 174.8019 calculate D2E/DX2 analytically ! ! D44 D(2,3,16,19) 54.0463 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,15) 63.4283 calculate D2E/DX2 analytically ! ! D46 D(4,3,16,18) -64.2606 calculate D2E/DX2 analytically ! ! D47 D(4,3,16,19) 174.9838 calculate D2E/DX2 analytically ! ! D48 D(10,3,16,15) -179.167 calculate D2E/DX2 analytically ! ! D49 D(10,3,16,18) 53.1442 calculate D2E/DX2 analytically ! ! D50 D(10,3,16,19) -67.6115 calculate D2E/DX2 analytically ! ! D51 D(3,4,5,6) 0.0135 calculate D2E/DX2 analytically ! ! D52 D(3,4,5,11) -119.8019 calculate D2E/DX2 analytically ! ! D53 D(3,4,5,12) 123.8345 calculate D2E/DX2 analytically ! ! D54 D(13,4,5,6) 119.825 calculate D2E/DX2 analytically ! ! D55 D(13,4,5,11) 0.0095 calculate D2E/DX2 analytically ! ! D56 D(13,4,5,12) -116.354 calculate D2E/DX2 analytically ! ! D57 D(14,4,5,6) -123.8083 calculate D2E/DX2 analytically ! ! D58 D(14,4,5,11) 116.3762 calculate D2E/DX2 analytically ! ! D59 D(14,4,5,12) 0.0126 calculate D2E/DX2 analytically ! ! D60 D(3,4,14,18) -33.8053 calculate D2E/DX2 analytically ! ! D61 D(5,4,14,18) 92.0216 calculate D2E/DX2 analytically ! ! D62 D(13,4,14,18) -149.9647 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,1) -32.2102 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,9) 169.8716 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,15) 68.4356 calculate D2E/DX2 analytically ! ! D66 D(11,5,6,1) 88.5243 calculate D2E/DX2 analytically ! ! D67 D(11,5,6,9) -69.3939 calculate D2E/DX2 analytically ! ! D68 D(11,5,6,15) -170.8298 calculate D2E/DX2 analytically ! ! D69 D(12,5,6,1) -155.9578 calculate D2E/DX2 analytically ! ! D70 D(12,5,6,9) 46.1241 calculate D2E/DX2 analytically ! ! D71 D(12,5,6,15) -55.3119 calculate D2E/DX2 analytically ! ! D72 D(1,6,15,16) 57.5454 calculate D2E/DX2 analytically ! ! D73 D(1,6,15,17) -174.7787 calculate D2E/DX2 analytically ! ! D74 D(1,6,15,20) -54.0224 calculate D2E/DX2 analytically ! ! D75 D(5,6,15,16) -63.3931 calculate D2E/DX2 analytically ! ! D76 D(5,6,15,17) 64.2827 calculate D2E/DX2 analytically ! ! D77 D(5,6,15,20) -174.9609 calculate D2E/DX2 analytically ! ! D78 D(9,6,15,16) 179.1952 calculate D2E/DX2 analytically ! ! D79 D(9,6,15,17) -53.1289 calculate D2E/DX2 analytically ! ! D80 D(9,6,15,20) 67.6274 calculate D2E/DX2 analytically ! ! D81 D(1,7,22,20) -28.5662 calculate D2E/DX2 analytically ! ! D82 D(4,14,18,16) -20.1398 calculate D2E/DX2 analytically ! ! D83 D(6,15,16,3) -0.0201 calculate D2E/DX2 analytically ! ! D84 D(6,15,16,18) 101.5112 calculate D2E/DX2 analytically ! ! D85 D(6,15,16,19) -106.738 calculate D2E/DX2 analytically ! ! D86 D(17,15,16,3) -101.5544 calculate D2E/DX2 analytically ! ! D87 D(17,15,16,18) -0.0231 calculate D2E/DX2 analytically ! ! D88 D(17,15,16,19) 151.7277 calculate D2E/DX2 analytically ! ! D89 D(20,15,16,3) 106.7427 calculate D2E/DX2 analytically ! ! D90 D(20,15,16,18) -151.726 calculate D2E/DX2 analytically ! ! D91 D(20,15,16,19) 0.0249 calculate D2E/DX2 analytically ! ! D92 D(6,15,20,21) 111.6777 calculate D2E/DX2 analytically ! ! D93 D(6,15,20,22) -68.9135 calculate D2E/DX2 analytically ! ! D94 D(16,15,20,1) -87.2984 calculate D2E/DX2 analytically ! ! D95 D(16,15,20,21) -0.3397 calculate D2E/DX2 analytically ! ! D96 D(16,15,20,22) 179.0692 calculate D2E/DX2 analytically ! ! D97 D(17,15,20,1) 119.0811 calculate D2E/DX2 analytically ! ! D98 D(17,15,20,21) -153.9602 calculate D2E/DX2 analytically ! ! D99 D(17,15,20,22) 25.4487 calculate D2E/DX2 analytically ! ! D100 D(15,16,18,14) -72.081 calculate D2E/DX2 analytically ! ! D101 D(19,16,18,14) 139.6116 calculate D2E/DX2 analytically ! ! D102 D(3,16,19,21) -111.7114 calculate D2E/DX2 analytically ! ! D103 D(3,16,19,23) 68.872 calculate D2E/DX2 analytically ! ! D104 D(15,16,19,21) 0.2976 calculate D2E/DX2 analytically ! ! D105 D(15,16,19,23) -179.119 calculate D2E/DX2 analytically ! ! D106 D(18,16,19,21) 153.9663 calculate D2E/DX2 analytically ! ! D107 D(18,16,19,23) -25.4503 calculate D2E/DX2 analytically ! ! D108 D(16,19,21,20) -0.5104 calculate D2E/DX2 analytically ! ! D109 D(23,19,21,20) 179.0279 calculate D2E/DX2 analytically ! ! D110 D(1,20,21,19) 68.4958 calculate D2E/DX2 analytically ! ! D111 D(15,20,21,19) 0.5259 calculate D2E/DX2 analytically ! ! D112 D(22,20,21,19) -179.0062 calculate D2E/DX2 analytically ! ! D113 D(1,20,22,7) 11.0226 calculate D2E/DX2 analytically ! ! D114 D(15,20,22,7) 87.1821 calculate D2E/DX2 analytically ! ! D115 D(21,20,22,7) -93.4409 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 -0.904398 0.465058 -0.086416 2 6 0 -0.501703 0.368130 -1.420831 3 6 0 0.587635 -0.446003 -1.722615 4 6 0 1.709968 -0.576962 -0.750542 5 6 0 1.271051 -0.471120 0.703981 6 6 0 -0.194736 -0.257669 0.869963 7 1 0 -1.849292 0.965833 0.173931 8 1 0 -1.126161 0.791948 -2.221965 9 1 0 -0.587458 -0.346859 1.896130 10 1 0 0.821507 -0.686269 -2.772746 11 1 0 1.796099 0.401582 1.184428 12 1 0 1.593592 -1.385943 1.268727 13 1 0 2.447370 0.244466 -0.973308 14 1 0 2.252957 -1.545115 -0.917019 15 6 0 -0.747032 -2.224903 0.162898 16 6 0 -0.340818 -2.322918 -1.182190 17 1 0 -0.228798 -2.651427 1.025482 18 1 0 0.549320 -2.838766 -1.550998 19 6 0 -1.573044 -2.251726 -2.015425 20 6 0 -2.230502 -2.093730 0.161189 21 8 0 -2.691029 -2.106495 -1.170308 22 8 0 -3.085346 -1.992312 1.026489 23 8 0 -1.804888 -2.299614 -3.212810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397220 0.000000 3 C 2.394440 1.393034 0.000000 4 C 2.891674 2.496793 1.490539 0.000000 5 C 2.496745 2.891682 2.521122 1.522987 0.000000 6 C 1.393059 2.394492 2.714597 2.521088 1.490518 7 H 1.100628 2.171753 3.395406 3.987881 3.475965 8 H 2.171775 1.100629 2.172319 3.476008 3.987873 9 H 2.165675 3.394230 3.806047 3.512263 2.211497 10 H 3.394211 2.165714 1.102360 2.211474 3.512266 11 H 2.985257 3.473959 3.260320 2.170041 1.126105 12 H 3.391544 3.834157 3.292957 2.178404 1.122440 13 H 3.474131 2.985398 2.120571 1.126113 2.170044 14 H 3.834004 3.391531 2.151820 1.122440 2.178359 15 C 2.706069 3.048312 2.915644 3.096277 2.727854 16 C 3.048139 2.706395 2.162613 2.727711 3.095952 17 H 3.377163 3.895722 3.616973 3.349101 2.665830 18 H 3.895324 3.377244 2.399216 2.665256 3.348369 19 C 3.398394 2.892225 2.831062 3.896529 4.319099 20 C 2.892620 3.398866 3.769034 4.319623 3.897224 21 O 3.313572 3.313560 3.716439 4.678082 4.678193 22 O 3.468971 4.270396 4.841429 5.306232 4.625607 23 O 4.269501 3.467902 3.373533 4.624339 5.305285 6 7 8 9 10 6 C 0.000000 7 H 2.172320 0.000000 8 H 3.395478 2.508679 0.000000 9 H 1.102363 2.506263 4.306483 0.000000 10 H 3.806019 4.306450 2.506371 4.888638 0.000000 11 H 2.120596 3.824704 4.505053 2.597697 4.218112 12 H 2.151775 4.310787 4.932059 2.496059 4.173627 13 H 3.260447 4.505312 3.824789 4.218238 2.597628 14 H 3.292723 4.931884 4.310822 4.173438 2.496074 15 C 2.162171 3.375780 3.864285 2.560587 3.666840 16 C 2.915120 3.863992 3.376431 3.666291 2.561150 17 H 2.399047 4.054098 4.817468 2.489518 4.403580 18 H 3.616177 4.817021 4.054567 4.402790 2.489979 19 C 3.768484 3.901574 3.083231 4.460960 2.959404 20 C 2.831576 3.083246 3.902067 2.959927 4.461354 21 O 3.716496 3.457556 3.457711 4.113924 4.113728 22 O 3.374776 3.317424 4.705631 3.115002 5.603877 23 O 4.840575 4.704798 3.316655 5.603272 3.113598 11 12 13 14 15 11 H 0.000000 12 H 1.800934 0.000000 13 H 2.259351 2.900671 0.000000 14 H 2.900764 2.288577 1.800990 0.000000 15 C 3.795980 2.721256 4.194395 3.260102 0.000000 16 C 4.194067 3.259886 3.795930 2.720838 1.408502 17 H 3.666925 2.231977 4.420773 3.340111 1.092950 18 H 4.420053 3.339468 3.666421 2.231107 2.234904 19 C 5.350723 4.643579 4.845691 4.042781 2.329830 20 C 4.846350 4.043674 5.351330 4.643803 1.489259 21 O 5.654162 4.982576 5.654111 4.982198 2.360208 22 O 5.439134 4.724281 6.293911 5.698657 2.503518 23 O 6.292795 5.698126 5.437777 4.722926 3.538367 16 17 18 19 20 16 C 0.000000 17 H 2.234789 0.000000 18 H 1.092916 2.697927 0.000000 19 C 1.489205 3.348713 2.250498 0.000000 20 C 2.329828 2.250521 3.348742 2.279225 0.000000 21 O 2.360184 3.343804 3.343801 1.408973 1.408948 22 O 3.538361 2.931604 4.535496 3.406992 1.220569 23 O 2.503490 4.535521 2.931655 1.220563 3.406964 21 22 23 21 O 0.000000 22 O 2.234825 0.000000 23 O 2.234805 4.439106 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 -0.846081 0.698658 1.436082 2 6 0 -0.846479 -0.698562 1.436010 3 6 0 -1.304056 -1.357029 0.296893 4 6 0 -2.401953 -0.760850 -0.516065 5 6 0 -2.401633 0.762137 -0.515831 6 6 0 -1.303299 1.357568 0.297046 7 1 0 -0.348735 1.254188 2.245659 8 1 0 -0.349609 -1.254491 2.245607 9 1 0 -1.152992 2.444572 0.192000 10 1 0 -1.154254 -2.444066 0.191501 11 1 0 -3.376172 1.130458 -0.088367 12 1 0 -2.352138 1.145115 -1.569752 13 1 0 -3.376726 -1.128892 -0.088872 14 1 0 -2.352386 -1.143462 -1.570115 15 6 0 0.277534 0.704611 -1.025678 16 6 0 0.277033 -0.703890 -1.026157 17 1 0 -0.141721 1.349632 -1.802025 18 1 0 -0.142899 -1.348295 -1.802601 19 6 0 1.466489 -1.139971 -0.243366 20 6 0 1.467700 1.139254 -0.243067 21 8 0 2.155178 -0.000769 0.218296 22 8 0 1.950932 2.218917 0.057935 23 8 0 1.948402 -2.220188 0.057738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578367 0.8580016 0.6508874 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 468.6161596303 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\endoDA_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) = -0.515047486693E-01 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -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=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.90D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.31D-09 Max=6.58D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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 -- -1.55276 -1.45887 -1.44115 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19321 -1.18304 -0.96999 -0.89295 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57163 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52976 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36842 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05603 0.06849 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11628 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13412 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150342 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150374 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083394 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140038 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140044 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083397 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.847302 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847286 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861287 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861264 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900609 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909906 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900612 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909903 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206815 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.207006 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826747 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826721 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 3.678875 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678896 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258666 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265245 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265272 Mulliken charges: 1 1 C -0.150342 2 C -0.150374 3 C -0.083394 4 C -0.140038 5 C -0.140044 6 C -0.083397 7 H 0.152698 8 H 0.152714 9 H 0.138713 10 H 0.138736 11 H 0.099391 12 H 0.090094 13 H 0.099388 14 H 0.090097 15 C -0.206815 16 C -0.207006 17 H 0.173253 18 H 0.173279 19 C 0.321125 20 C 0.321104 21 O -0.258666 22 O -0.265245 23 O -0.265272 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002356 2 C 0.002341 3 C 0.055343 4 C 0.049447 5 C 0.049441 6 C 0.055316 15 C -0.033562 16 C -0.033727 19 C 0.321125 20 C 0.321104 21 O -0.258666 22 O -0.265245 23 O -0.265272 APT charges: 1 1 C -0.188931 2 C -0.189106 3 C -0.066323 4 C -0.041911 5 C -0.041916 6 C -0.066618 7 H 0.147423 8 H 0.147442 9 H 0.098192 10 H 0.098169 11 H 0.050519 12 H 0.036075 13 H 0.050517 14 H 0.036074 15 C -0.150393 16 C -0.150994 17 H 0.116740 18 H 0.116809 19 C 1.115063 20 C 1.115018 21 O -0.809775 22 O -0.711060 23 O -0.711017 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041508 2 C -0.041665 3 C 0.031846 4 C 0.044680 5 C 0.044678 6 C 0.031574 15 C -0.033652 16 C -0.034185 19 C 1.115063 20 C 1.115018 21 O -0.809775 22 O -0.711060 23 O -0.711017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8579 Y= 0.0028 Z= -1.9275 Tot= 6.1669 N-N= 4.686161596303D+02 E-N=-8.394357807324D+02 KE=-4.711694995363D+01 Exact polarizability: 98.597 0.019 121.598 -0.848 0.001 82.619 Approx polarizability: 66.331 0.026 116.032 -0.814 0.001 72.215 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 --- -806.3481 -1.9543 -1.6938 -0.3832 -0.0104 0.4152 Low frequencies --- 1.6436 62.4280 111.7263 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5212072 23.5746500 8.9884547 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 -- -806.3481 62.4280 111.7263 Red. masses -- 6.7010 4.3329 6.8014 Frc consts -- 2.5670 0.0099 0.0500 IR Inten -- 71.5787 1.5332 3.4404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 2 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 3 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 4 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 5 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 6 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 7 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 8 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 9 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 10 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 11 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 12 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.07 0.00 0.06 13 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 14 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 15 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 16 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 17 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 18 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 19 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 20 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 21 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 22 8 -0.01 0.00 0.00 0.03 -0.06 0.19 -0.21 0.01 0.15 23 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.20 -0.01 0.15 4 5 6 A A A Frequencies -- 113.5715 166.3583 188.1156 Red. masses -- 7.1822 15.5203 2.2269 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2323 0.9924 0.4167 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.04 0.05 0.00 -0.01 -0.02 0.08 0.00 2 6 -0.07 0.08 0.04 0.05 0.00 -0.01 0.02 0.08 0.00 3 6 -0.11 0.07 0.06 0.02 0.00 0.00 0.09 0.05 -0.03 4 6 -0.02 0.14 -0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 5 6 0.02 0.14 0.02 0.01 0.00 0.02 -0.13 -0.01 0.12 6 6 0.11 0.07 -0.06 0.02 0.00 -0.01 -0.09 0.05 0.03 7 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 0.09 -0.02 8 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 0.09 0.02 9 1 0.24 0.05 -0.13 0.01 0.00 -0.01 -0.11 0.05 -0.03 10 1 -0.24 0.05 0.13 0.01 0.00 -0.01 0.11 0.05 0.03 11 1 0.07 0.16 0.11 0.01 0.00 0.04 -0.11 -0.24 0.37 12 1 -0.06 0.16 0.02 -0.01 0.00 0.02 -0.38 0.17 0.18 13 1 -0.07 0.16 -0.12 0.01 0.00 0.04 0.11 -0.24 -0.37 14 1 0.06 0.16 -0.02 -0.01 0.00 0.02 0.38 0.17 -0.18 15 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 16 6 0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 17 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 -0.06 -0.02 0.04 18 1 0.02 -0.26 0.12 0.04 0.00 -0.04 0.06 -0.02 -0.04 19 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 20 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 21 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 -0.03 0.00 22 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 0.01 -0.04 -0.01 23 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 -0.01 -0.04 0.01 7 8 9 A A A Frequencies -- 221.8343 241.4552 340.3605 Red. masses -- 4.0736 3.2183 3.0431 Frc consts -- 0.1181 0.1105 0.2077 IR Inten -- 4.7030 0.6187 0.4202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.17 -0.12 0.02 0.08 0.15 0.00 -0.05 2 6 -0.09 0.00 0.17 0.12 0.02 -0.08 0.15 0.00 -0.05 3 6 0.10 0.00 0.09 0.16 0.08 -0.15 -0.08 -0.03 0.07 4 6 0.22 0.00 -0.07 -0.02 0.07 0.06 0.07 0.00 -0.11 5 6 0.22 0.00 -0.07 0.02 0.07 -0.06 0.07 0.00 -0.11 6 6 0.10 0.00 0.09 -0.16 0.08 0.15 -0.08 0.03 0.07 7 1 -0.24 0.00 0.26 -0.23 0.00 0.17 0.31 0.00 -0.14 8 1 -0.24 0.00 0.26 0.24 0.00 -0.17 0.31 0.00 -0.14 9 1 0.14 0.00 0.11 -0.16 0.08 0.20 -0.21 0.06 0.15 10 1 0.14 0.00 0.11 0.16 0.08 -0.20 -0.21 -0.06 0.15 11 1 0.15 -0.01 -0.21 -0.09 0.13 -0.35 -0.03 0.00 -0.33 12 1 0.36 0.00 -0.06 0.28 -0.01 -0.08 0.28 -0.01 -0.11 13 1 0.15 0.01 -0.22 0.09 0.13 0.35 -0.03 0.00 -0.34 14 1 0.36 0.00 -0.06 -0.28 -0.01 0.08 0.28 0.01 -0.11 15 6 -0.02 0.00 -0.07 0.00 -0.07 -0.01 -0.09 0.00 0.14 16 6 -0.02 0.00 -0.07 0.00 -0.07 0.01 -0.09 0.00 0.14 17 1 -0.04 0.01 -0.05 -0.08 -0.06 0.05 -0.07 0.00 0.13 18 1 -0.04 -0.01 -0.05 0.08 -0.06 -0.05 -0.07 0.00 0.13 19 6 -0.05 0.00 -0.05 0.03 -0.05 0.02 -0.04 0.00 0.06 20 6 -0.05 0.00 -0.05 -0.03 -0.05 -0.02 -0.04 0.00 0.06 21 8 -0.07 0.00 -0.02 0.00 -0.03 0.00 0.03 0.00 -0.03 22 8 -0.10 0.02 -0.05 -0.05 -0.03 -0.04 -0.03 0.02 -0.04 23 8 -0.10 -0.02 -0.05 0.05 -0.03 0.04 -0.03 -0.02 -0.04 10 11 12 A A A Frequencies -- 392.3003 447.5441 492.3412 Red. masses -- 10.8427 7.7066 2.1132 Frc consts -- 0.9832 0.9095 0.3018 IR Inten -- 18.4962 0.2210 0.3121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 0.03 -0.02 0.00 0.17 -0.01 -0.08 2 6 -0.04 0.00 -0.03 -0.03 -0.02 0.00 -0.17 -0.01 0.08 3 6 0.03 0.01 -0.06 0.06 0.00 -0.07 0.09 0.03 -0.06 4 6 -0.05 0.00 0.05 0.00 -0.04 -0.03 0.01 -0.01 0.01 5 6 -0.05 0.00 0.05 0.00 -0.04 0.03 -0.01 -0.01 -0.01 6 6 0.03 -0.01 -0.06 -0.06 0.00 0.07 -0.09 0.03 0.06 7 1 -0.07 0.00 -0.01 0.10 -0.06 -0.02 0.53 -0.06 -0.26 8 1 -0.07 0.00 -0.01 -0.10 -0.06 0.02 -0.53 -0.06 0.26 9 1 0.10 -0.02 -0.12 -0.02 -0.02 0.02 -0.13 0.03 0.06 10 1 0.10 0.02 -0.12 0.02 -0.02 -0.02 0.13 0.03 -0.06 11 1 0.01 0.00 0.18 -0.02 -0.08 0.01 -0.09 -0.01 -0.19 12 1 -0.17 0.01 0.05 0.03 -0.01 0.04 0.14 -0.04 -0.02 13 1 0.01 0.00 0.18 0.02 -0.08 -0.01 0.09 -0.01 0.19 14 1 -0.17 -0.01 0.05 -0.03 -0.01 -0.04 -0.14 -0.04 0.02 15 6 0.17 -0.02 0.10 0.20 -0.02 -0.32 0.00 0.01 0.02 16 6 0.17 0.02 0.10 -0.20 -0.02 0.32 0.00 0.01 -0.02 17 1 0.20 0.01 0.11 0.08 -0.18 -0.37 -0.03 0.05 0.07 18 1 0.20 -0.01 0.11 -0.08 -0.18 0.37 0.03 0.05 -0.07 19 6 0.14 0.01 0.11 -0.13 0.08 0.29 0.00 -0.01 -0.02 20 6 0.14 -0.01 0.11 0.13 0.08 -0.29 0.00 -0.01 0.02 21 8 0.25 0.00 0.15 0.00 0.07 0.00 0.00 -0.01 0.00 22 8 -0.32 0.28 -0.22 0.03 -0.01 0.16 -0.01 0.00 -0.02 23 8 -0.32 -0.28 -0.22 -0.03 -0.01 -0.16 0.01 0.00 0.02 13 14 15 A A A Frequencies -- 549.6773 583.1979 600.5697 Red. masses -- 6.4143 5.5397 5.4338 Frc consts -- 1.1419 1.1101 1.1547 IR Inten -- 11.8672 0.8306 0.7993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.06 0.10 0.18 0.17 0.11 -0.02 0.19 2 6 0.01 -0.06 0.06 -0.10 0.18 -0.17 0.11 0.02 0.19 3 6 0.04 -0.02 0.04 -0.09 0.06 -0.12 -0.05 0.31 0.02 4 6 0.06 0.09 0.06 -0.18 -0.20 -0.12 -0.15 0.03 -0.11 5 6 -0.06 0.09 -0.06 0.18 -0.20 0.12 -0.15 -0.03 -0.11 6 6 -0.04 -0.02 -0.04 0.09 0.06 0.12 -0.05 -0.31 0.02 7 1 0.05 -0.02 -0.12 0.09 0.04 0.26 0.15 0.19 0.01 8 1 -0.05 -0.02 0.12 -0.09 0.04 -0.26 0.15 -0.19 0.01 9 1 0.03 -0.02 0.02 -0.06 0.06 -0.06 -0.07 -0.30 0.00 10 1 -0.03 -0.02 -0.02 0.06 0.06 0.06 -0.07 0.30 0.00 11 1 -0.08 0.10 -0.12 0.19 -0.14 0.08 -0.16 0.13 -0.28 12 1 -0.05 0.05 -0.07 0.28 -0.17 0.12 0.11 0.03 -0.08 13 1 0.08 0.10 0.12 -0.19 -0.14 -0.08 -0.16 -0.13 -0.28 14 1 0.05 0.05 0.07 -0.28 -0.17 -0.12 0.11 -0.03 -0.08 15 6 -0.19 -0.13 -0.01 -0.06 -0.05 0.02 0.04 0.01 -0.05 16 6 0.19 -0.13 0.01 0.06 -0.05 -0.02 0.04 -0.01 -0.05 17 1 -0.32 -0.33 -0.11 -0.12 -0.09 0.01 0.06 0.00 -0.06 18 1 0.32 -0.33 0.11 0.12 -0.09 -0.01 0.06 0.00 -0.06 19 6 0.23 0.13 0.04 0.09 0.04 0.00 0.07 0.00 -0.08 20 6 -0.23 0.13 -0.04 -0.09 0.04 0.00 0.07 0.00 -0.08 21 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 0.06 22 8 0.19 -0.09 0.09 0.05 -0.03 0.02 -0.02 0.01 0.02 23 8 -0.19 -0.09 -0.09 -0.05 -0.03 -0.02 -0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 677.8675 698.3411 732.3509 Red. masses -- 7.2721 12.1322 5.9029 Frc consts -- 1.9688 3.4860 1.8653 IR Inten -- 6.6315 1.3944 5.9458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 0.00 0.00 0.01 0.01 0.00 -0.01 2 6 -0.01 0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 0.01 3 6 -0.03 -0.11 0.02 0.00 0.02 0.00 -0.03 0.01 0.02 4 6 0.02 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 5 6 0.02 0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 6 6 -0.03 0.11 0.02 0.00 -0.02 0.00 0.03 0.01 -0.02 7 1 -0.02 -0.06 0.00 0.01 0.01 0.00 0.02 0.01 -0.01 8 1 -0.02 0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 9 1 -0.21 0.15 0.18 0.00 -0.02 -0.02 -0.15 0.05 0.12 10 1 -0.21 -0.15 0.18 0.00 0.02 -0.02 0.15 0.05 -0.12 11 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 0.02 0.02 -0.01 12 1 0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 -0.03 13 1 -0.02 0.01 -0.04 0.00 0.00 0.00 -0.02 0.02 0.01 14 1 0.03 0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 0.03 15 6 -0.05 0.03 0.11 0.11 0.03 0.04 -0.22 0.17 0.11 16 6 -0.05 -0.03 0.11 0.11 -0.03 0.04 0.22 0.17 -0.11 17 1 -0.31 -0.09 0.15 -0.01 -0.25 -0.13 -0.41 0.19 0.20 18 1 -0.31 0.09 0.15 -0.01 0.25 -0.13 0.41 0.19 -0.20 19 6 0.26 -0.04 -0.36 -0.06 -0.39 0.06 -0.09 -0.05 0.31 20 6 0.26 0.04 -0.36 -0.06 0.39 0.06 0.09 -0.05 -0.31 21 8 -0.13 0.00 0.18 -0.33 0.00 -0.26 0.00 -0.02 0.00 22 8 -0.05 0.06 0.09 0.13 0.37 0.06 -0.09 -0.10 0.03 23 8 -0.05 -0.06 0.09 0.13 -0.37 0.06 0.09 -0.10 -0.03 19 20 21 A A A Frequencies -- 773.3588 800.3391 801.7970 Red. masses -- 6.3593 1.2580 1.1392 Frc consts -- 2.2409 0.4748 0.4315 IR Inten -- 2.2876 0.8336 62.6709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 2 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 3 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 4 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 5 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 6 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 7 1 -0.04 -0.03 0.01 -0.12 -0.02 0.06 0.40 -0.06 -0.22 8 1 0.04 -0.03 -0.01 -0.12 0.02 0.06 0.41 0.06 -0.22 9 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 10 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 11 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.11 12 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.07 -0.01 13 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.11 14 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.07 -0.01 15 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 16 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 17 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.08 -0.01 0.06 18 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.08 0.01 0.06 19 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 21 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6808 895.8574 974.0194 Red. masses -- 1.5248 1.1396 1.5981 Frc consts -- 0.6952 0.5389 0.8933 IR Inten -- 1.6607 15.7197 0.1946 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.08 -0.05 -0.01 0.04 -0.10 -0.04 -0.03 2 6 -0.01 -0.04 0.08 -0.05 0.01 0.04 0.10 -0.04 0.03 3 6 -0.02 0.08 0.02 -0.02 -0.02 0.01 0.01 0.08 -0.01 4 6 -0.07 -0.02 0.01 0.02 0.00 -0.01 -0.07 -0.03 0.01 5 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 0.07 -0.03 -0.01 6 6 0.02 0.08 -0.02 -0.02 0.02 0.01 -0.01 0.08 0.01 7 1 -0.17 -0.01 0.01 0.35 -0.05 -0.18 0.22 -0.05 -0.21 8 1 0.17 -0.01 -0.01 0.35 0.05 -0.18 -0.22 -0.05 0.21 9 1 -0.45 0.18 0.37 -0.21 0.06 0.19 0.32 0.01 -0.14 10 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 -0.32 0.01 0.14 11 1 0.15 -0.02 0.20 0.01 -0.11 0.09 0.12 -0.03 0.14 12 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 -0.09 -0.07 -0.02 13 1 -0.15 -0.02 -0.19 0.01 0.11 0.09 -0.12 -0.03 -0.14 14 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 0.09 -0.07 0.02 15 6 0.01 -0.04 0.00 0.00 0.02 -0.02 0.05 0.00 -0.01 16 6 -0.01 -0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.01 17 1 -0.01 -0.06 0.00 0.35 -0.09 -0.31 -0.30 0.15 0.31 18 1 0.02 -0.06 -0.01 0.35 0.09 -0.31 0.30 0.15 -0.31 19 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 20 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 22 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 980.7737 982.9007 995.1597 Red. masses -- 1.3120 1.4261 1.8976 Frc consts -- 0.7436 0.8117 1.1072 IR Inten -- 1.7870 6.1662 0.0650 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.11 0.02 0.07 0.04 0.06 0.08 2 6 0.05 0.00 0.00 0.11 0.02 -0.07 -0.04 0.06 -0.08 3 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 -0.12 0.00 4 6 -0.01 -0.03 -0.03 -0.02 0.00 0.01 0.00 0.04 0.08 5 6 -0.01 0.03 -0.03 0.02 0.01 -0.01 0.00 0.04 -0.08 6 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 -0.12 0.00 7 1 -0.19 0.01 0.15 0.49 -0.03 -0.26 0.10 0.08 0.02 8 1 -0.18 -0.01 0.14 -0.49 -0.03 0.26 -0.10 0.08 -0.02 9 1 0.38 -0.05 -0.23 -0.19 0.03 0.14 -0.26 -0.06 0.14 10 1 0.38 0.05 -0.23 0.20 0.03 -0.14 0.26 -0.06 -0.14 11 1 -0.07 -0.16 0.01 0.04 0.01 0.06 0.11 0.13 0.14 12 1 -0.05 0.18 0.03 -0.02 0.03 0.00 -0.24 0.06 -0.08 13 1 -0.07 0.16 0.01 -0.04 0.02 -0.06 -0.11 0.13 -0.14 14 1 -0.05 -0.18 0.03 0.02 0.03 0.00 0.24 0.06 0.08 15 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 -0.01 -0.04 16 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 -0.01 0.04 17 1 0.24 -0.18 -0.27 0.22 -0.11 -0.22 -0.34 0.15 0.31 18 1 0.24 0.18 -0.27 -0.22 -0.11 0.21 0.33 0.15 -0.31 19 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 20 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7009 1060.4219 1071.4264 Red. masses -- 2.1783 1.6526 1.9828 Frc consts -- 1.4385 1.0949 1.3411 IR Inten -- 1.7681 2.3317 7.1296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.05 0.00 0.04 0.02 0.00 0.00 2 6 -0.01 -0.02 -0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 3 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 4 6 0.10 0.14 0.07 -0.01 -0.01 0.12 -0.03 0.00 0.04 5 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 0.03 0.00 -0.04 6 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 7 1 -0.09 0.16 -0.08 0.03 -0.20 0.17 -0.03 0.02 0.02 8 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.18 0.03 0.02 -0.02 9 1 -0.25 -0.09 -0.45 0.21 -0.01 -0.08 0.04 -0.03 -0.04 10 1 -0.25 0.09 -0.45 -0.22 -0.01 0.08 -0.04 -0.03 0.04 11 1 0.08 -0.17 0.08 0.11 -0.08 0.20 0.09 0.00 0.15 12 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 -0.11 0.04 -0.02 13 1 0.08 0.17 0.08 -0.11 -0.07 -0.20 -0.09 0.00 -0.15 14 1 0.08 0.18 0.04 0.40 -0.13 0.16 0.11 0.04 0.02 15 6 0.03 -0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 0.09 16 6 0.03 0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 -0.09 17 1 0.05 -0.20 -0.11 0.05 -0.19 -0.22 0.56 0.30 0.08 18 1 0.05 0.20 -0.11 -0.05 -0.19 0.22 -0.56 0.30 -0.08 19 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 20 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 21 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 22 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 23 8 -0.01 0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0494 1099.5514 1099.6947 Red. masses -- 1.6027 2.3231 1.7805 Frc consts -- 1.1303 1.6548 1.2686 IR Inten -- 5.1776 7.7833 13.9538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 3 6 -0.03 0.00 0.00 0.01 0.00 0.00 -0.10 0.08 0.03 4 6 0.03 0.03 0.02 -0.02 -0.02 -0.01 0.10 -0.01 0.02 5 6 0.03 -0.03 0.02 -0.01 0.02 0.00 -0.10 -0.01 -0.02 6 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 7 1 -0.02 0.03 -0.01 -0.01 0.00 0.00 0.14 -0.34 0.19 8 1 -0.02 -0.03 -0.01 0.00 0.03 0.01 -0.14 -0.34 -0.19 9 1 0.03 -0.03 -0.16 0.04 0.00 0.05 -0.05 0.11 0.16 10 1 0.03 0.03 -0.16 0.03 -0.01 0.06 0.05 0.11 -0.16 11 1 -0.05 -0.19 -0.01 0.02 0.03 0.04 -0.23 -0.18 -0.22 12 1 0.06 0.05 0.05 0.01 0.04 0.01 -0.08 -0.25 -0.10 13 1 -0.05 0.19 -0.01 0.00 -0.02 0.02 0.23 -0.18 0.23 14 1 0.06 -0.05 0.05 0.00 -0.02 0.00 0.08 -0.25 0.10 15 6 -0.11 0.03 -0.06 0.12 0.01 0.10 0.04 -0.02 0.00 16 6 -0.11 -0.03 -0.07 0.12 -0.01 0.10 -0.03 -0.02 0.01 17 1 0.27 0.55 0.16 0.43 0.42 0.28 0.00 0.13 0.15 18 1 0.27 -0.55 0.16 0.43 -0.43 0.29 0.03 0.11 -0.13 19 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 20 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.02 0.00 21 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.00 0.06 0.00 22 8 0.02 0.05 0.02 -0.04 -0.06 -0.02 0.00 -0.02 0.00 23 8 0.02 -0.06 0.02 -0.04 0.06 -0.02 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1165.4849 1170.7453 1182.0119 Red. masses -- 1.2128 1.1503 1.2226 Frc consts -- 0.9706 0.9289 1.0064 IR Inten -- 1.6782 1.5581 0.7503 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04 2 6 0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04 3 6 -0.01 -0.04 0.02 0.02 0.00 0.00 -0.05 0.04 0.01 4 6 0.00 0.00 -0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 5 6 0.00 0.00 -0.05 -0.04 0.00 0.07 0.04 0.02 0.02 6 6 -0.01 0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 7 1 0.03 0.01 0.05 0.01 -0.05 0.02 -0.13 0.38 -0.25 8 1 0.03 -0.01 0.05 -0.01 -0.05 -0.02 -0.13 -0.38 -0.25 9 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 10 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 0.28 0.05 0.34 11 1 0.22 0.36 0.16 0.16 0.51 0.07 0.12 0.14 0.11 12 1 -0.26 -0.35 -0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 13 1 0.22 -0.36 0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11 14 1 -0.26 0.35 -0.18 0.05 -0.41 0.09 0.00 0.11 -0.03 15 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 17 1 0.12 0.06 -0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 18 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 19 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5396 1204.1105 1208.9432 Red. masses -- 1.4133 1.1493 3.0692 Frc consts -- 1.2022 0.9818 2.6430 IR Inten -- 1.1217 33.0511 234.0831 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 2 6 0.02 -0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 3 6 0.03 -0.08 -0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 4 6 -0.02 -0.04 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 5 6 -0.02 0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 6 6 0.03 0.08 -0.02 0.01 -0.01 0.02 -0.02 0.00 0.00 7 1 -0.04 0.56 -0.24 -0.06 0.30 -0.15 0.02 -0.14 0.08 8 1 -0.04 -0.56 -0.24 0.06 0.30 0.15 -0.02 -0.14 -0.08 9 1 -0.14 0.09 -0.15 0.33 -0.01 0.46 -0.18 0.00 -0.31 10 1 -0.14 -0.09 -0.15 -0.33 -0.01 -0.46 0.18 0.00 0.31 11 1 -0.13 -0.12 -0.13 -0.01 0.01 0.00 0.03 0.04 0.01 12 1 -0.02 0.08 0.01 -0.06 -0.21 -0.06 0.02 0.13 0.04 13 1 -0.13 0.12 -0.13 0.01 0.01 0.00 -0.03 0.04 -0.01 14 1 -0.02 -0.08 0.01 0.06 -0.21 0.06 -0.02 0.13 -0.04 15 6 0.02 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.05 -0.02 16 6 0.02 -0.01 0.00 0.01 0.01 0.01 0.01 0.05 0.02 17 1 -0.07 0.01 0.04 -0.04 -0.08 -0.06 -0.33 -0.33 -0.16 18 1 -0.07 0.00 0.04 0.04 -0.08 0.06 0.33 -0.33 0.16 19 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.12 -0.14 -0.10 20 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.12 -0.14 0.10 21 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.4267 1306.5345 1335.6818 Red. masses -- 1.1164 2.8468 1.3215 Frc consts -- 1.0121 2.8632 1.3891 IR Inten -- 2.6891 10.9627 0.0579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.01 -0.06 0.04 2 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 3 6 0.00 0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 4 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 5 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 6 6 0.00 -0.02 0.01 0.02 0.00 0.00 0.05 0.02 0.06 7 1 -0.02 0.04 -0.04 -0.01 0.08 -0.05 -0.07 0.39 -0.22 8 1 -0.02 -0.04 -0.03 0.01 0.08 0.05 0.07 0.39 0.22 9 1 -0.17 -0.01 -0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 10 1 -0.17 0.01 -0.20 0.05 0.01 0.02 0.21 0.02 0.30 11 1 0.19 0.35 0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 12 1 0.25 0.39 0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 13 1 0.19 -0.35 0.16 0.04 -0.03 0.05 0.11 -0.21 0.07 14 1 0.25 -0.39 0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 15 6 -0.02 -0.01 0.00 0.19 0.08 0.16 -0.01 -0.01 -0.01 16 6 -0.02 0.01 0.00 -0.19 0.08 -0.16 0.01 -0.01 0.01 17 1 0.03 0.00 -0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 18 1 0.03 0.00 -0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 19 6 0.00 0.00 0.00 0.08 0.04 0.05 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4435 1391.4908 1403.8579 Red. masses -- 1.1136 8.0196 1.4358 Frc consts -- 1.2703 9.1488 1.6673 IR Inten -- 2.7417 207.4889 10.5715 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 2 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 3 6 0.01 -0.02 0.01 0.00 0.01 0.01 0.02 -0.04 0.00 4 6 0.03 0.05 0.02 0.02 -0.01 0.01 -0.08 0.08 -0.06 5 6 -0.03 0.05 -0.02 0.02 0.00 0.01 -0.08 -0.08 -0.06 6 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 0.04 0.00 7 1 0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 8 1 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 9 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 10 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 11 1 0.07 -0.25 0.41 -0.03 0.10 -0.16 0.11 -0.17 0.41 12 1 0.43 -0.24 -0.08 -0.18 0.07 0.02 0.48 -0.12 -0.03 13 1 -0.07 -0.25 -0.41 -0.02 -0.07 -0.11 0.11 0.17 0.42 14 1 -0.44 -0.24 0.08 -0.13 -0.04 0.01 0.48 0.12 -0.03 15 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 17 1 -0.03 -0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 18 1 0.03 -0.01 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 19 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 20 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 21 8 0.00 0.00 0.00 -0.28 0.00 -0.18 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2210 1441.4102 1480.0414 Red. masses -- 2.0963 2.3166 5.6588 Frc consts -- 2.4493 2.8358 7.3034 IR Inten -- 1.5421 3.1192 98.2140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.08 2 6 0.00 -0.01 0.00 0.01 0.05 0.04 0.04 0.14 0.08 3 6 0.02 -0.05 0.01 0.07 -0.08 0.04 -0.15 -0.06 -0.07 4 6 -0.03 0.21 -0.02 -0.14 0.11 -0.11 0.05 0.00 0.02 5 6 -0.03 -0.21 -0.02 0.14 0.11 0.11 0.05 0.00 0.02 6 6 0.02 0.05 0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 7 1 0.00 0.07 -0.03 0.03 -0.24 0.13 0.05 -0.06 0.01 8 1 0.00 -0.07 -0.03 -0.03 -0.24 -0.13 0.05 0.06 0.01 9 1 0.18 0.04 0.16 0.01 -0.07 0.06 0.12 0.01 -0.11 10 1 0.18 -0.04 0.16 -0.01 -0.07 -0.06 0.12 -0.01 -0.11 11 1 0.05 0.34 -0.25 -0.17 -0.30 -0.19 0.13 0.16 0.09 12 1 -0.21 0.37 0.16 -0.26 -0.35 -0.10 0.08 0.10 0.05 13 1 0.05 -0.34 -0.25 0.17 -0.30 0.19 0.13 -0.16 0.09 14 1 -0.21 -0.37 0.16 0.26 -0.35 0.10 0.08 -0.10 0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 17 1 0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 18 1 0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 20 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 21 8 0.01 0.00 0.00 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 -- 1544.9832 1672.5440 1695.4045 Red. masses -- 4.5393 9.5412 8.4345 Frc consts -- 6.3838 15.7257 14.2841 IR Inten -- 2.8029 13.5744 18.2380 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 0.11 -0.07 0.43 -0.17 0.14 -0.19 0.31 2 6 0.05 -0.24 0.11 -0.07 -0.43 -0.17 -0.14 -0.19 -0.31 3 6 -0.15 -0.01 -0.23 0.12 0.13 0.17 0.21 0.13 0.34 4 6 0.06 -0.03 0.06 -0.03 -0.01 -0.01 -0.07 0.01 -0.06 5 6 0.06 0.03 0.06 -0.03 0.01 -0.01 0.07 0.01 0.06 6 6 -0.15 0.01 -0.23 0.12 -0.13 0.17 -0.21 0.13 -0.34 7 1 0.13 -0.15 0.32 -0.02 0.02 0.06 0.04 0.30 0.00 8 1 0.13 0.15 0.32 -0.02 -0.02 0.06 -0.04 0.30 0.00 9 1 0.19 0.05 0.34 0.04 -0.10 0.12 0.11 0.15 0.08 10 1 0.19 -0.05 0.34 0.04 0.10 0.12 -0.11 0.15 -0.08 11 1 0.05 0.09 0.01 -0.07 -0.09 -0.06 0.03 0.01 0.04 12 1 0.10 0.13 0.07 -0.10 -0.08 -0.03 0.14 0.05 0.04 13 1 0.05 -0.09 0.01 -0.07 0.09 -0.06 -0.03 0.01 -0.04 14 1 0.10 -0.13 0.07 -0.10 0.08 -0.03 -0.14 0.05 -0.04 15 6 -0.01 -0.06 0.00 -0.01 0.33 0.03 0.02 0.00 0.00 16 6 -0.01 0.06 0.00 -0.01 -0.33 0.03 -0.02 -0.01 0.00 17 1 0.01 -0.01 0.04 -0.04 0.05 -0.21 -0.05 0.01 0.04 18 1 0.01 0.01 0.04 -0.04 -0.05 -0.21 0.05 0.01 -0.04 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 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 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3643 2175.7924 2985.5665 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1672 35.9187 5.7044 IR Inten -- 616.7927 199.7822 0.5077 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 10 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 0.20 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 -0.20 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 15 6 -0.03 -0.04 -0.03 0.06 -0.01 0.04 0.00 0.00 0.00 16 6 0.03 -0.04 0.03 0.06 0.01 0.04 0.00 0.00 0.00 17 1 0.00 0.02 0.03 0.02 -0.07 0.03 0.00 0.00 0.00 18 1 0.00 0.02 -0.03 0.02 0.07 0.03 0.00 0.00 0.00 19 6 -0.27 0.49 -0.17 -0.24 0.53 -0.15 0.00 0.00 0.00 20 6 0.27 0.49 0.17 -0.24 -0.53 -0.15 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 -0.10 0.14 0.31 0.09 0.00 0.00 0.00 23 8 0.15 -0.34 0.10 0.14 -0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0859 3078.3413 3079.2373 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8250 5.8566 5.8769 IR Inten -- 11.2883 6.3415 2.0327 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 -0.04 0.00 0.05 -0.02 -0.02 -0.03 0.02 0.03 0.03 5 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 -0.02 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 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.51 -0.20 -0.21 0.33 -0.11 -0.16 0.37 -0.13 -0.18 12 1 0.00 0.14 -0.36 -0.04 -0.19 0.54 -0.04 -0.19 0.55 13 1 0.51 0.20 -0.21 0.35 0.12 -0.17 -0.35 -0.12 0.17 14 1 0.00 -0.14 -0.36 -0.04 0.20 0.56 0.04 -0.18 -0.52 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 -- 3164.4921 3165.4594 3179.5387 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3637 6.3610 6.4202 IR Inten -- 49.6827 10.5000 46.0246 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.00 0.01 -0.02 -0.03 -0.04 2 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.02 -0.03 0.04 3 6 0.01 -0.05 -0.01 -0.01 0.05 0.01 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 -0.05 0.01 -0.01 -0.05 0.01 0.00 -0.01 0.00 7 1 -0.07 -0.08 -0.12 -0.08 -0.10 -0.14 0.31 0.35 0.51 8 1 0.07 -0.08 0.12 -0.08 0.10 -0.14 -0.31 0.35 -0.51 9 1 0.10 0.68 -0.07 0.09 0.67 -0.07 0.02 0.16 -0.02 10 1 -0.09 0.67 0.07 0.09 -0.67 -0.07 -0.02 0.16 0.02 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 61 62 63 A A A Frequencies -- 3189.9108 3220.1364 3226.9498 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5157 6.6016 6.6717 IR Inten -- 73.8704 52.8245 86.2073 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 0.02 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 8 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 9 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 10 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.03 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 16 6 0.00 0.00 0.00 0.02 0.03 0.04 -0.02 -0.04 -0.04 17 1 0.01 -0.02 0.02 0.28 -0.42 0.51 0.27 -0.41 0.49 18 1 0.01 0.02 0.02 -0.27 -0.41 -0.49 0.28 0.42 0.51 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 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 -- 1434.797722103.424092772.73951 X 0.99984 -0.00002 0.01763 Y 0.00002 1.00000 -0.00001 Z -0.01763 0.00002 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25784 0.85800 0.65089 1 imaginary frequencies ignored. Zero-point vibrational energy 485716.9 (Joules/Mol) 116.08912 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.82 160.75 163.40 239.35 270.66 (Kelvin) 319.17 347.40 489.70 564.43 643.92 708.37 790.86 839.09 864.08 975.30 1004.76 1053.69 1112.69 1151.51 1153.61 1265.66 1288.94 1401.39 1411.11 1414.17 1431.81 1523.23 1525.71 1541.54 1574.09 1582.01 1582.21 1676.87 1684.44 1700.65 1728.75 1732.44 1739.40 1784.70 1879.81 1921.75 2001.97 2002.04 2019.84 2026.11 2073.87 2129.45 2222.88 2406.41 2439.31 3020.51 3130.48 4295.56 4327.96 4429.04 4430.33 4552.99 4554.38 4574.64 4589.56 4633.05 4642.86 Zero-point correction= 0.185000 (Hartree/Particle) Thermal correction to Energy= 0.195189 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148856 Sum of electronic and zero-point Energies= 0.133495 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.483 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.246 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339795D-68 -68.468783 -157.655199 Total V=0 0.421726D+17 16.625031 38.280548 Vib (Bot) 0.351351D-82 -82.454259 -189.857947 Vib (Bot) 1 0.330690D+01 0.519422 1.196013 Vib (Bot) 2 0.183248D+01 0.263039 0.605670 Vib (Bot) 3 0.180198D+01 0.255751 0.588887 Vib (Bot) 4 0.121282D+01 0.083797 0.192951 Vib (Bot) 5 0.106465D+01 0.027206 0.062644 Vib (Bot) 6 0.890985D+00 -0.050129 -0.115427 Vib (Bot) 7 0.811540D+00 -0.090690 -0.208822 Vib (Bot) 8 0.545430D+00 -0.263261 -0.606181 Vib (Bot) 9 0.456882D+00 -0.340196 -0.783329 Vib (Bot) 10 0.383937D+00 -0.415740 -0.957277 Vib (Bot) 11 0.336082D+00 -0.473555 -1.090401 Vib (Bot) 12 0.285588D+00 -0.544260 -1.253206 Vib (Bot) 13 0.260450D+00 -0.584276 -1.345345 Vib (Bot) 14 0.248485D+00 -0.604701 -1.392375 Vib (V=0) 0.436069D+03 2.639555 6.077800 Vib (V=0) 1 0.384449D+01 0.584839 1.346641 Vib (V=0) 2 0.239947D+01 0.380115 0.875247 Vib (V=0) 3 0.237006D+01 0.374760 0.862917 Vib (V=0) 4 0.181185D+01 0.258121 0.594346 Vib (V=0) 5 0.167621D+01 0.224329 0.516537 Vib (V=0) 6 0.152169D+01 0.182327 0.419823 Vib (V=0) 7 0.145320D+01 0.162326 0.373771 Vib (V=0) 8 0.123993D+01 0.093396 0.215053 Vib (V=0) 9 0.117730D+01 0.070889 0.163228 Vib (V=0) 10 0.113040D+01 0.053233 0.122574 Vib (V=0) 11 0.110245D+01 0.042361 0.097539 Vib (V=0) 12 0.107581D+01 0.031737 0.073076 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024626 0.056702 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103552D+07 6.015160 13.850417 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009559 0.000007055 0.000032996 2 6 0.000021555 0.000004713 -0.000024487 3 6 0.000000427 -0.000007101 0.000024859 4 6 -0.000009922 0.000001380 0.000009432 5 6 0.000006518 -0.000016422 -0.000010552 6 6 -0.000029325 0.000014564 -0.000015762 7 1 -0.000001606 0.000005952 0.000005004 8 1 -0.000001842 -0.000003523 -0.000004178 9 1 0.000002403 0.000003211 0.000004524 10 1 -0.000005459 0.000000800 -0.000001788 11 1 0.000001391 0.000004998 -0.000007024 12 1 0.000006414 0.000003221 -0.000000786 13 1 -0.000000447 -0.000001810 0.000008803 14 1 0.000010086 0.000010224 -0.000003672 15 6 0.000017137 -0.000047751 -0.000015612 16 6 -0.000013679 0.000020058 -0.000001625 17 1 -0.000004576 0.000003519 -0.000003283 18 1 0.000000982 -0.000010933 0.000005710 19 6 -0.000010264 -0.000015512 0.000007312 20 6 0.000005323 0.000011134 0.000003637 21 8 0.000005791 0.000009715 0.000004959 22 8 0.000007608 0.000005106 -0.000001870 23 8 0.000001043 -0.000002597 -0.000016597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047751 RMS 0.000012164 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020237 RMS 0.000004410 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 --- -0.05640 0.00094 0.00200 0.00317 0.00648 Eigenvalues --- 0.00729 0.00879 0.00992 0.01065 0.01335 Eigenvalues --- 0.01484 0.01656 0.01822 0.01974 0.02226 Eigenvalues --- 0.02360 0.02649 0.02705 0.03076 0.03363 Eigenvalues --- 0.03402 0.03596 0.03660 0.03787 0.03860 Eigenvalues --- 0.04272 0.04767 0.04986 0.05779 0.06182 Eigenvalues --- 0.06404 0.07810 0.08059 0.08484 0.10568 Eigenvalues --- 0.10738 0.10964 0.12138 0.14765 0.19676 Eigenvalues --- 0.24494 0.28442 0.29042 0.31231 0.31685 Eigenvalues --- 0.32749 0.33032 0.34131 0.34795 0.35194 Eigenvalues --- 0.35636 0.35920 0.36937 0.37423 0.37497 Eigenvalues --- 0.38940 0.41981 0.46109 0.50121 0.56253 Eigenvalues --- 0.65798 1.07510 1.17785 Eigenvectors required to have negative eigenvalues: R9 R17 R4 D90 D97 1 -0.52755 -0.49990 -0.17059 0.15127 0.14437 R20 D7 D106 D33 D88 1 0.13203 0.12712 -0.12268 0.12237 -0.12087 Angle between quadratic step and forces= 62.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023767 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64036 0.00002 0.00000 0.00004 0.00004 2.64040 R2 2.63250 -0.00001 0.00000 -0.00001 -0.00001 2.63249 R3 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R4 5.46626 0.00000 0.00000 -0.00076 -0.00076 5.46550 R5 2.63245 0.00000 0.00000 0.00003 0.00003 2.63249 R6 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R7 2.81671 0.00000 0.00000 -0.00002 -0.00002 2.81670 R8 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R9 4.08675 0.00000 0.00000 -0.00043 -0.00043 4.08632 R10 2.87803 -0.00002 0.00000 -0.00004 -0.00004 2.87799 R11 2.12805 0.00000 0.00000 0.00001 0.00001 2.12805 R12 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12108 R13 2.81667 0.00001 0.00000 0.00002 0.00002 2.81670 R14 2.12803 0.00000 0.00000 0.00002 0.00002 2.12805 R15 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12108 R16 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R17 4.08591 0.00001 0.00000 0.00041 0.00041 4.08632 R18 6.26902 0.00000 0.00000 -0.00125 -0.00125 6.26777 R19 4.21618 0.00001 0.00000 0.00157 0.00157 4.21775 R20 2.66168 -0.00001 0.00000 -0.00002 -0.00002 2.66166 R21 2.06538 -0.00001 0.00000 -0.00004 -0.00004 2.06534 R22 2.81429 0.00000 0.00000 -0.00006 -0.00006 2.81424 R23 2.06531 0.00001 0.00000 0.00003 0.00003 2.06534 R24 2.81419 0.00001 0.00000 0.00005 0.00005 2.81424 R25 2.66257 0.00000 0.00000 -0.00002 -0.00002 2.66255 R26 2.30653 0.00002 0.00000 0.00001 0.00001 2.30654 R27 2.66253 0.00000 0.00000 0.00003 0.00003 2.66255 R28 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06333 -0.00001 0.00000 -0.00006 -0.00006 2.06326 A2 2.10007 0.00001 0.00000 0.00006 0.00006 2.10013 A3 1.72391 0.00000 0.00000 -0.00004 -0.00004 1.72387 A4 2.10715 0.00000 0.00000 0.00002 0.00002 2.10716 A5 1.28267 0.00000 0.00000 -0.00016 -0.00016 1.28252 A6 1.55945 0.00001 0.00000 0.00022 0.00022 1.55968 A7 2.06329 0.00000 0.00000 -0.00002 -0.00002 2.06326 A8 2.10010 0.00000 0.00000 0.00002 0.00002 2.10013 A9 2.10718 0.00000 0.00000 -0.00002 -0.00002 2.10716 A10 2.09310 0.00000 0.00000 -0.00008 -0.00008 2.09302 A11 2.09400 -0.00001 0.00000 -0.00008 -0.00008 2.09392 A12 1.68843 0.00000 0.00000 0.00018 0.00018 1.68861 A13 2.02903 0.00000 0.00000 0.00004 0.00004 2.02907 A14 1.65494 0.00000 0.00000 0.00026 0.00026 1.65520 A15 1.71123 0.00000 0.00000 -0.00014 -0.00014 1.71110 A16 1.98203 0.00000 0.00000 -0.00003 -0.00003 1.98199 A17 1.87545 0.00000 0.00000 0.00001 0.00001 1.87546 A18 1.92124 0.00000 0.00000 0.00007 0.00007 1.92130 A19 1.90387 0.00000 0.00000 -0.00010 -0.00010 1.90377 A20 1.91879 0.00000 0.00000 0.00011 0.00011 1.91890 A21 1.85778 0.00000 0.00000 -0.00007 -0.00007 1.85771 A22 1.98201 0.00000 0.00000 -0.00001 -0.00001 1.98199 A23 1.90387 0.00000 0.00000 -0.00010 -0.00010 1.90377 A24 1.91885 0.00000 0.00000 0.00005 0.00005 1.91890 A25 1.87551 0.00000 0.00000 -0.00005 -0.00005 1.87546 A26 1.92120 0.00000 0.00000 0.00010 0.00010 1.92130 A27 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A28 2.09303 0.00000 0.00000 -0.00001 -0.00001 2.09302 A29 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A30 1.68847 0.00001 0.00000 0.00014 0.00014 1.68861 A31 2.02909 0.00000 0.00000 -0.00002 -0.00002 2.02907 A32 1.65538 -0.00001 0.00000 -0.00018 -0.00018 1.65520 A33 1.71105 0.00000 0.00000 0.00004 0.00004 1.71110 A34 1.54574 -0.00001 0.00000 -0.00020 -0.00020 1.54555 A35 1.74455 0.00000 0.00000 -0.00026 -0.00026 1.74428 A36 1.87752 0.00000 0.00000 0.00005 0.00005 1.87757 A37 1.54665 0.00000 0.00000 0.00006 0.00006 1.54671 A38 1.74638 -0.00001 0.00000 -0.00066 -0.00066 1.74572 A39 2.20159 0.00000 0.00000 0.00011 0.00011 2.20170 A40 1.86744 0.00000 0.00000 0.00003 0.00003 1.86748 A41 2.10319 0.00000 0.00000 0.00010 0.00010 2.10329 A42 1.87765 0.00000 0.00000 -0.00008 -0.00008 1.87757 A43 1.54644 0.00000 0.00000 0.00027 0.00027 1.54671 A44 1.74561 0.00000 0.00000 0.00011 0.00011 1.74572 A45 2.20185 -0.00001 0.00000 -0.00015 -0.00015 2.20170 A46 1.86750 0.00000 0.00000 -0.00002 -0.00002 1.86748 A47 2.10327 0.00000 0.00000 0.00001 0.00001 2.10329 A48 1.82590 0.00000 0.00000 -0.00038 -0.00038 1.82552 A49 1.90273 -0.00001 0.00000 -0.00001 -0.00001 1.90272 A50 2.35207 0.00000 0.00000 -0.00004 -0.00004 2.35203 A51 2.02834 0.00001 0.00000 0.00005 0.00005 2.02839 A52 1.18246 0.00001 0.00000 0.00047 0.00047 1.18293 A53 1.64784 0.00000 0.00000 -0.00010 -0.00010 1.64774 A54 1.88416 -0.00001 0.00000 -0.00047 -0.00047 1.88369 A55 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90272 A56 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A57 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A58 1.88433 0.00000 0.00000 0.00001 0.00001 1.88433 A59 1.19281 0.00001 0.00000 0.00039 0.00039 1.19319 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 2.97287 0.00000 0.00000 -0.00013 -0.00013 2.97273 D3 -2.97267 0.00000 0.00000 -0.00007 -0.00007 -2.97273 D4 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D5 -1.32482 0.00000 0.00000 0.00018 0.00018 -1.32464 D6 1.64803 0.00000 0.00000 0.00007 0.00007 1.64810 D7 0.58762 0.00000 0.00000 0.00016 0.00016 0.58778 D8 -2.95372 0.00000 0.00000 0.00014 0.00014 -2.95357 D9 -1.15015 0.00000 0.00000 0.00028 0.00028 -1.14986 D10 -2.72360 0.00000 0.00000 0.00021 0.00021 -2.72339 D11 0.01825 0.00000 0.00000 0.00020 0.00020 0.01845 D12 1.82182 0.00000 0.00000 0.00034 0.00034 1.82216 D13 2.17990 0.00000 0.00000 0.00005 0.00005 2.17995 D14 -1.36143 -0.00001 0.00000 0.00003 0.00003 -1.36140 D15 1.93035 0.00000 0.00000 0.00018 0.00018 1.93053 D16 -1.03805 0.00000 0.00000 0.00013 0.00013 -1.03792 D17 0.18866 0.00000 0.00000 0.00008 0.00008 0.18874 D18 1.31170 -0.00001 0.00000 -0.00031 -0.00031 1.31139 D19 -0.58647 0.00000 0.00000 -0.00031 -0.00031 -0.58678 D20 -2.67028 -0.00001 0.00000 -0.00014 -0.00014 -2.67042 D21 -0.72955 0.00000 0.00000 -0.00025 -0.00025 -0.72980 D22 -2.62772 0.00000 0.00000 -0.00025 -0.00025 -2.62797 D23 1.57165 0.00000 0.00000 -0.00008 -0.00008 1.57157 D24 -2.86648 0.00000 0.00000 -0.00022 -0.00022 -2.86669 D25 1.51854 0.00000 0.00000 -0.00022 -0.00022 1.51832 D26 -0.56527 0.00000 0.00000 -0.00005 -0.00005 -0.56532 D27 -0.58752 0.00000 0.00000 -0.00026 -0.00026 -0.58778 D28 2.95350 0.00000 0.00000 0.00007 0.00007 2.95357 D29 1.14972 0.00000 0.00000 0.00015 0.00015 1.14986 D30 2.72353 0.00000 0.00000 -0.00014 -0.00014 2.72339 D31 -0.01864 0.00000 0.00000 0.00019 0.00019 -0.01845 D32 -1.82242 0.00000 0.00000 0.00026 0.00026 -1.82216 D33 0.56183 0.00000 0.00000 0.00038 0.00038 0.56220 D34 -1.54535 0.00001 0.00000 0.00051 0.00051 -1.54484 D35 2.72159 0.00001 0.00000 0.00055 0.00055 2.72214 D36 -2.96483 0.00000 0.00000 0.00003 0.00003 -2.96480 D37 1.21118 0.00000 0.00000 0.00017 0.00017 1.21134 D38 -0.80506 0.00000 0.00000 0.00021 0.00021 -0.80486 D39 -1.19448 0.00000 0.00000 0.00002 0.00002 -1.19446 D40 2.98153 0.00000 0.00000 0.00016 0.00016 2.98168 D41 0.96529 0.00000 0.00000 0.00020 0.00020 0.96548 D42 -1.00373 -0.00001 0.00000 -0.00030 -0.00030 -1.00402 D43 3.05087 0.00000 0.00000 -0.00022 -0.00022 3.05064 D44 0.94329 0.00000 0.00000 -0.00030 -0.00030 0.94299 D45 1.10703 0.00000 0.00000 -0.00030 -0.00029 1.10674 D46 -1.12156 0.00000 0.00000 -0.00022 -0.00022 -1.12178 D47 3.05404 0.00000 0.00000 -0.00030 -0.00030 3.05374 D48 -3.12705 0.00000 0.00000 -0.00022 -0.00022 -3.12728 D49 0.92754 0.00000 0.00000 -0.00015 -0.00015 0.92739 D50 -1.18004 0.00000 0.00000 -0.00023 -0.00023 -1.18027 D51 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D52 -2.09094 0.00000 0.00000 -0.00009 -0.00009 -2.09103 D53 2.16132 0.00000 0.00000 -0.00007 -0.00007 2.16125 D54 2.09134 0.00000 0.00000 -0.00031 -0.00031 2.09103 D55 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D56 -2.03076 0.00000 0.00000 -0.00014 -0.00014 -2.03091 D57 -2.16086 0.00000 0.00000 -0.00038 -0.00038 -2.16125 D58 2.03115 0.00000 0.00000 -0.00024 -0.00024 2.03091 D59 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D60 -0.59001 0.00000 0.00000 0.00004 0.00004 -0.58997 D61 1.60608 0.00000 0.00000 0.00013 0.00013 1.60620 D62 -2.61738 0.00000 0.00000 0.00003 0.00003 -2.61735 D63 -0.56217 0.00000 0.00000 -0.00003 -0.00003 -0.56220 D64 2.96482 0.00000 0.00000 -0.00002 -0.00002 2.96480 D65 1.19443 0.00000 0.00000 0.00003 0.00003 1.19446 D66 1.54504 -0.00001 0.00000 -0.00020 -0.00020 1.54484 D67 -1.21115 0.00000 0.00000 -0.00019 -0.00019 -1.21134 D68 -2.98154 0.00000 0.00000 -0.00014 -0.00014 -2.98168 D69 -2.72198 0.00000 0.00000 -0.00016 -0.00016 -2.72214 D70 0.80502 0.00000 0.00000 -0.00016 -0.00016 0.80486 D71 -0.96538 0.00000 0.00000 -0.00011 -0.00011 -0.96548 D72 1.00436 0.00000 0.00000 -0.00033 -0.00033 1.00402 D73 -3.05046 0.00000 0.00000 -0.00018 -0.00018 -3.05064 D74 -0.94287 0.00000 0.00000 -0.00012 -0.00012 -0.94299 D75 -1.10642 0.00000 0.00000 -0.00032 -0.00032 -1.10674 D76 1.12195 0.00000 0.00000 -0.00016 -0.00016 1.12178 D77 -3.05364 0.00000 0.00000 -0.00010 -0.00010 -3.05374 D78 3.12755 0.00000 0.00000 -0.00027 -0.00027 3.12728 D79 -0.92727 0.00000 0.00000 -0.00011 -0.00011 -0.92739 D80 1.18032 0.00000 0.00000 -0.00005 -0.00005 1.18027 D81 -0.49858 0.00000 0.00000 -0.00008 -0.00008 -0.49865 D82 -0.35151 0.00000 0.00000 0.00013 0.00013 -0.35138 D83 -0.00035 0.00001 0.00000 0.00035 0.00035 0.00000 D84 1.77170 0.00000 0.00000 0.00058 0.00058 1.77228 D85 -1.86293 0.00000 0.00000 0.00027 0.00027 -1.86265 D86 -1.77246 0.00000 0.00000 0.00018 0.00018 -1.77228 D87 -0.00040 0.00000 0.00000 0.00040 0.00040 0.00000 D88 2.64815 0.00000 0.00000 0.00010 0.00010 2.64825 D89 1.86301 0.00000 0.00000 -0.00036 -0.00036 1.86265 D90 -2.64812 0.00000 0.00000 -0.00013 -0.00013 -2.64825 D91 0.00043 -0.00001 0.00000 -0.00043 -0.00043 0.00000 D92 1.94914 0.00000 0.00000 0.00007 0.00007 1.94921 D93 -1.20277 0.00000 0.00000 0.00023 0.00023 -1.20254 D94 -1.52364 0.00000 0.00000 0.00020 0.00020 -1.52344 D95 -0.00593 0.00000 0.00000 0.00027 0.00027 -0.00566 D96 3.12535 0.00000 0.00000 0.00043 0.00043 3.12578 D97 2.07836 -0.00001 0.00000 -0.00030 -0.00030 2.07806 D98 -2.68711 0.00000 0.00000 -0.00024 -0.00024 -2.68735 D99 0.44416 0.00000 0.00000 -0.00008 -0.00008 0.44409 D100 -1.25805 0.00000 0.00000 -0.00017 -0.00017 -1.25822 D101 2.43668 0.00000 0.00000 0.00018 0.00018 2.43687 D102 -1.94973 0.00001 0.00000 0.00052 0.00052 -1.94921 D103 1.20204 0.00000 0.00000 0.00049 0.00049 1.20254 D104 0.00519 0.00001 0.00000 0.00047 0.00047 0.00566 D105 -3.12622 0.00000 0.00000 0.00044 0.00044 -3.12578 D106 2.68722 0.00000 0.00000 0.00013 0.00013 2.68735 D107 -0.44419 0.00000 0.00000 0.00011 0.00011 -0.44409 D108 -0.00891 0.00000 0.00000 -0.00030 -0.00030 -0.00921 D109 3.12463 0.00000 0.00000 -0.00028 -0.00028 3.12435 D110 1.19548 0.00001 0.00000 0.00049 0.00049 1.19597 D111 0.00918 0.00000 0.00000 0.00003 0.00003 0.00921 D112 -3.12425 0.00000 0.00000 -0.00010 -0.00010 -3.12435 D113 0.19238 0.00000 0.00000 0.00003 0.00003 0.19241 D114 1.52161 0.00000 0.00000 0.00025 0.00025 1.52187 D115 -1.63085 0.00000 0.00000 0.00042 0.00042 -1.63043 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001402 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-5.383276D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,20) 2.8926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.393 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1006 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R8 R(3,10) 1.1024 -DE/DX = 0.0 ! ! R9 R(3,16) 2.1626 -DE/DX = 0.0 ! ! R10 R(4,5) 1.523 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1261 -DE/DX = 0.0 ! ! R12 R(4,14) 1.1224 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4905 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1261 -DE/DX = 0.0 ! ! R15 R(5,12) 1.1224 -DE/DX = 0.0 ! ! R16 R(6,9) 1.1024 -DE/DX = 0.0 ! ! R17 R(6,15) 2.1622 -DE/DX = 0.0 ! ! R18 R(7,22) 3.3174 -DE/DX = 0.0 ! ! R19 R(14,18) 2.2311 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4085 -DE/DX = 0.0 ! ! R21 R(15,17) 1.093 -DE/DX = 0.0 ! ! R22 R(15,20) 1.4893 -DE/DX = 0.0 ! ! R23 R(16,18) 1.0929 -DE/DX = 0.0 ! ! R24 R(16,19) 1.4892 -DE/DX = 0.0 ! ! R25 R(19,21) 1.409 -DE/DX = 0.0 ! ! R26 R(19,23) 1.2206 -DE/DX = 0.0 ! ! R27 R(20,21) 1.4089 -DE/DX = 0.0 ! ! R28 R(20,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.2201 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3251 -DE/DX = 0.0 ! ! A3 A(2,1,20) 98.7727 -DE/DX = 0.0 ! ! A4 A(6,1,7) 120.7306 -DE/DX = 0.0 ! ! A5 A(6,1,20) 73.4917 -DE/DX = 0.0 ! ! A6 A(7,1,20) 89.35 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2176 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.327 -DE/DX = 0.0 ! ! A9 A(3,2,8) 120.7326 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.926 -DE/DX = 0.0 ! ! A11 A(2,3,10) 119.9773 -DE/DX = 0.0 ! ! A12 A(2,3,16) 96.74 -DE/DX = 0.0 ! ! A13 A(4,3,10) 116.2549 -DE/DX = 0.0 ! ! A14 A(4,3,16) 94.8209 -DE/DX = 0.0 ! ! A15 A(10,3,16) 98.0464 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.5617 -DE/DX = 0.0 ! ! A17 A(3,4,13) 107.4554 -DE/DX = 0.0 ! ! A18 A(3,4,14) 110.0788 -DE/DX = 0.0 ! ! A19 A(5,4,13) 109.0837 -DE/DX = 0.0 ! ! A20 A(5,4,14) 109.9384 -DE/DX = 0.0 ! ! A21 A(13,4,14) 106.4427 -DE/DX = 0.0 ! ! A22 A(4,5,6) 113.5605 -DE/DX = 0.0 ! ! A23 A(4,5,11) 109.0839 -DE/DX = 0.0 ! ! A24 A(4,5,12) 109.9419 -DE/DX = 0.0 ! ! A25 A(6,5,11) 107.459 -DE/DX = 0.0 ! ! A26 A(6,5,12) 110.0767 -DE/DX = 0.0 ! ! A27 A(11,5,12) 106.4384 -DE/DX = 0.0 ! ! A28 A(1,6,5) 119.9219 -DE/DX = 0.0 ! ! A29 A(1,6,9) 119.9714 -DE/DX = 0.0 ! ! A30 A(1,6,15) 96.742 -DE/DX = 0.0 ! ! A31 A(5,6,9) 116.2583 -DE/DX = 0.0 ! ! A32 A(5,6,15) 94.8465 -DE/DX = 0.0 ! ! A33 A(9,6,15) 98.0362 -DE/DX = 0.0 ! ! A34 A(1,7,22) 88.5646 -DE/DX = 0.0 ! ! A35 A(4,14,18) 99.9553 -DE/DX = 0.0 ! ! A36 A(6,15,16) 107.5741 -DE/DX = 0.0 ! ! A37 A(6,15,17) 88.6167 -DE/DX = 0.0 ! ! A38 A(6,15,20) 100.06 -DE/DX = 0.0 ! ! A39 A(16,15,17) 126.1419 -DE/DX = 0.0 ! ! A40 A(16,15,20) 106.9966 -DE/DX = 0.0 ! ! A41 A(17,15,20) 120.5038 -DE/DX = 0.0 ! ! A42 A(3,16,15) 107.5817 -DE/DX = 0.0 ! ! A43 A(3,16,18) 88.6045 -DE/DX = 0.0 ! ! A44 A(3,16,19) 100.0162 -DE/DX = 0.0 ! ! A45 A(15,16,18) 126.1568 -DE/DX = 0.0 ! ! A46 A(15,16,19) 106.9996 -DE/DX = 0.0 ! ! A47 A(18,16,19) 120.5088 -DE/DX = 0.0 ! ! A48 A(14,18,16) 104.6165 -DE/DX = 0.0 ! ! A49 A(16,19,21) 109.0186 -DE/DX = 0.0 ! ! A50 A(16,19,23) 134.7639 -DE/DX = 0.0 ! ! A51 A(21,19,23) 116.2153 -DE/DX = 0.0 ! ! A52 A(1,20,15) 67.75 -DE/DX = 0.0 ! ! A53 A(1,20,21) 94.4143 -DE/DX = 0.0 ! ! A54 A(1,20,22) 107.9545 -DE/DX = 0.0 ! ! A55 A(15,20,21) 109.0186 -DE/DX = 0.0 ! ! A56 A(15,20,22) 134.7608 -DE/DX = 0.0 ! ! A57 A(21,20,22) 116.2183 -DE/DX = 0.0 ! ! A58 A(19,21,20) 107.964 -DE/DX = 0.0 ! ! A59 A(7,22,20) 68.3428 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0009 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.3327 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -170.3212 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0107 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -75.9067 -DE/DX = 0.0 ! ! D6 D(20,1,2,8) 94.4252 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 33.6682 -DE/DX = 0.0 ! ! D8 D(2,1,6,9) -169.2354 -DE/DX = 0.0 ! ! D9 D(2,1,6,15) -65.8985 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -156.0507 -DE/DX = 0.0 ! ! D11 D(7,1,6,9) 1.0457 -DE/DX = 0.0 ! ! D12 D(7,1,6,15) 104.3826 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) 124.8992 -DE/DX = 0.0 ! ! D14 D(20,1,6,9) -78.0044 -DE/DX = 0.0 ! ! D15 D(2,1,7,22) 110.6009 -DE/DX = 0.0 ! ! D16 D(6,1,7,22) -59.476 -DE/DX = 0.0 ! ! D17 D(20,1,7,22) 10.8092 -DE/DX = 0.0 ! ! D18 D(2,1,20,15) 75.1548 -DE/DX = 0.0 ! ! D19 D(2,1,20,21) -33.6022 -DE/DX = 0.0 ! ! D20 D(2,1,20,22) -152.9958 -DE/DX = 0.0 ! ! D21 D(6,1,20,15) -41.8002 -DE/DX = 0.0 ! ! D22 D(6,1,20,21) -150.5573 -DE/DX = 0.0 ! ! D23 D(6,1,20,22) 90.0492 -DE/DX = 0.0 ! ! D24 D(7,1,20,15) -164.237 -DE/DX = 0.0 ! ! D25 D(7,1,20,21) 87.006 -DE/DX = 0.0 ! ! D26 D(7,1,20,22) -32.3876 -DE/DX = 0.0 ! ! D27 D(1,2,3,4) -33.6624 -DE/DX = 0.0 ! ! D28 D(1,2,3,10) 169.2231 -DE/DX = 0.0 ! ! D29 D(1,2,3,16) 65.8738 -DE/DX = 0.0 ! ! D30 D(8,2,3,4) 156.0465 -DE/DX = 0.0 ! ! D31 D(8,2,3,10) -1.068 -DE/DX = 0.0 ! ! D32 D(8,2,3,16) -104.4172 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) 32.1903 -DE/DX = 0.0 ! ! D34 D(2,3,4,13) -88.5422 -DE/DX = 0.0 ! ! D35 D(2,3,4,14) 155.9358 -DE/DX = 0.0 ! ! D36 D(10,3,4,5) -169.8722 -DE/DX = 0.0 ! ! D37 D(10,3,4,13) 69.3954 -DE/DX = 0.0 ! ! D38 D(10,3,4,14) -46.1267 -DE/DX = 0.0 ! ! D39 D(16,3,4,5) -68.4386 -DE/DX = 0.0 ! ! D40 D(16,3,4,13) 170.8289 -DE/DX = 0.0 ! ! D41 D(16,3,4,14) 55.3068 -DE/DX = 0.0 ! ! D42 D(2,3,16,15) -57.5093 -DE/DX = 0.0 ! ! D43 D(2,3,16,18) 174.8019 -DE/DX = 0.0 ! ! D44 D(2,3,16,19) 54.0463 -DE/DX = 0.0 ! ! D45 D(4,3,16,15) 63.4283 -DE/DX = 0.0 ! ! D46 D(4,3,16,18) -64.2606 -DE/DX = 0.0 ! ! D47 D(4,3,16,19) 174.9838 -DE/DX = 0.0 ! ! D48 D(10,3,16,15) -179.167 -DE/DX = 0.0 ! ! D49 D(10,3,16,18) 53.1442 -DE/DX = 0.0 ! ! D50 D(10,3,16,19) -67.6115 -DE/DX = 0.0 ! ! D51 D(3,4,5,6) 0.0135 -DE/DX = 0.0 ! ! D52 D(3,4,5,11) -119.8019 -DE/DX = 0.0 ! ! D53 D(3,4,5,12) 123.8345 -DE/DX = 0.0 ! ! D54 D(13,4,5,6) 119.825 -DE/DX = 0.0 ! ! D55 D(13,4,5,11) 0.0095 -DE/DX = 0.0 ! ! D56 D(13,4,5,12) -116.354 -DE/DX = 0.0 ! ! D57 D(14,4,5,6) -123.8083 -DE/DX = 0.0 ! ! D58 D(14,4,5,11) 116.3762 -DE/DX = 0.0 ! ! D59 D(14,4,5,12) 0.0126 -DE/DX = 0.0 ! ! D60 D(3,4,14,18) -33.8053 -DE/DX = 0.0 ! ! D61 D(5,4,14,18) 92.0216 -DE/DX = 0.0 ! ! D62 D(13,4,14,18) -149.9647 -DE/DX = 0.0 ! ! D63 D(4,5,6,1) -32.2102 -DE/DX = 0.0 ! ! D64 D(4,5,6,9) 169.8716 -DE/DX = 0.0 ! ! D65 D(4,5,6,15) 68.4356 -DE/DX = 0.0 ! ! D66 D(11,5,6,1) 88.5243 -DE/DX = 0.0 ! ! D67 D(11,5,6,9) -69.3939 -DE/DX = 0.0 ! ! D68 D(11,5,6,15) -170.8298 -DE/DX = 0.0 ! ! D69 D(12,5,6,1) -155.9578 -DE/DX = 0.0 ! ! D70 D(12,5,6,9) 46.1241 -DE/DX = 0.0 ! ! D71 D(12,5,6,15) -55.3119 -DE/DX = 0.0 ! ! D72 D(1,6,15,16) 57.5454 -DE/DX = 0.0 ! ! D73 D(1,6,15,17) -174.7787 -DE/DX = 0.0 ! ! D74 D(1,6,15,20) -54.0224 -DE/DX = 0.0 ! ! D75 D(5,6,15,16) -63.3931 -DE/DX = 0.0 ! ! D76 D(5,6,15,17) 64.2827 -DE/DX = 0.0 ! ! D77 D(5,6,15,20) -174.9609 -DE/DX = 0.0 ! ! D78 D(9,6,15,16) 179.1952 -DE/DX = 0.0 ! ! D79 D(9,6,15,17) -53.1289 -DE/DX = 0.0 ! ! D80 D(9,6,15,20) 67.6274 -DE/DX = 0.0 ! ! D81 D(1,7,22,20) -28.5662 -DE/DX = 0.0 ! ! D82 D(4,14,18,16) -20.1398 -DE/DX = 0.0 ! ! D83 D(6,15,16,3) -0.0201 -DE/DX = 0.0 ! ! D84 D(6,15,16,18) 101.5112 -DE/DX = 0.0 ! ! D85 D(6,15,16,19) -106.738 -DE/DX = 0.0 ! ! D86 D(17,15,16,3) -101.5544 -DE/DX = 0.0 ! ! D87 D(17,15,16,18) -0.0231 -DE/DX = 0.0 ! ! D88 D(17,15,16,19) 151.7277 -DE/DX = 0.0 ! ! D89 D(20,15,16,3) 106.7427 -DE/DX = 0.0 ! ! D90 D(20,15,16,18) -151.726 -DE/DX = 0.0 ! ! D91 D(20,15,16,19) 0.0249 -DE/DX = 0.0 ! ! D92 D(6,15,20,21) 111.6777 -DE/DX = 0.0 ! ! D93 D(6,15,20,22) -68.9135 -DE/DX = 0.0 ! ! D94 D(16,15,20,1) -87.2984 -DE/DX = 0.0 ! ! D95 D(16,15,20,21) -0.3397 -DE/DX = 0.0 ! ! D96 D(16,15,20,22) 179.0692 -DE/DX = 0.0 ! ! D97 D(17,15,20,1) 119.0811 -DE/DX = 0.0 ! ! D98 D(17,15,20,21) -153.9602 -DE/DX = 0.0 ! ! D99 D(17,15,20,22) 25.4487 -DE/DX = 0.0 ! ! D100 D(15,16,18,14) -72.081 -DE/DX = 0.0 ! ! D101 D(19,16,18,14) 139.6116 -DE/DX = 0.0 ! ! D102 D(3,16,19,21) -111.7114 -DE/DX = 0.0 ! ! D103 D(3,16,19,23) 68.872 -DE/DX = 0.0 ! ! D104 D(15,16,19,21) 0.2976 -DE/DX = 0.0 ! ! D105 D(15,16,19,23) -179.119 -DE/DX = 0.0 ! ! D106 D(18,16,19,21) 153.9663 -DE/DX = 0.0 ! ! D107 D(18,16,19,23) -25.4503 -DE/DX = 0.0 ! ! D108 D(16,19,21,20) -0.5104 -DE/DX = 0.0 ! ! D109 D(23,19,21,20) 179.0279 -DE/DX = 0.0 ! ! D110 D(1,20,21,19) 68.4958 -DE/DX = 0.0 ! ! D111 D(15,20,21,19) 0.5259 -DE/DX = 0.0 ! ! D112 D(22,20,21,19) -179.0062 -DE/DX = 0.0 ! ! D113 D(1,20,22,7) 11.0226 -DE/DX = 0.0 ! ! D114 D(15,20,22,7) 87.1821 -DE/DX = 0.0 ! ! D115 D(21,20,22,7) -93.4409 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RAM1|ZDO|C10H10O3|AL1913|15-Oct-20 15|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|C,-0.9043978239,0.4650577682,-0.0864157627|C,- 0.5017027837,0.3681303745,-1.4208312861|C,0.5876352029,-0.4460028164,- 1.72261494|C,1.7099680095,-0.5769621857,-0.7505419844|C,1.271051292,-0 .4711202347,0.70398137|C,-0.1947362289,-0.2576689074,0.8699634824|H,-1 .8492921288,0.9658325558,0.1739307178|H,-1.1261612373,0.791947571,-2.2 219651645|H,-0.5874583524,-0.3468594253,1.896130274|H,0.8215074457,-0. 6862690399,-2.7727456666|H,1.7960992346,0.4015819991,1.1844279888|H,1. 5935924565,-1.3859434719,1.2687271759|H,2.4473702564,0.2444658848,-0.9 733083375|H,2.2529566606,-1.5451154273,-0.9170193861|C,-0.747032083,-2 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LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 17:26:44 2015.