Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3256. 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 29-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\end oqst2.chk Default route: MaxDisk=10GB ------------------------------------------------------ # opt=(calcfc,qst2,noeigen) freq am1 geom=connectivity ------------------------------------------------------ 1/5=1,10=4,11=1,14=-1,18=20,26=1,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.63019 0.12282 0.1103 H -2.12809 0.65034 -0.67629 C -1.80935 -1.40189 0.25195 H -2.56434 -1.90774 -0.31286 C -0.85279 0.79642 0.99318 H -0.6777 1.84468 0.86911 C -0.99871 -2.10297 1.08197 H -1.15242 -3.1516 1.22911 C -0.25207 0.04462 2.19327 H 0.61083 0.5605 2.55957 H -0.99569 -0.00251 2.96119 C 0.16434 -1.38167 1.78434 H 0.456 -1.91752 2.66337 H 0.98699 -1.3359 1.10166 C -3.02598 -0.00429 2.67361 H -2.44631 0.62115 3.31991 C -2.87631 -1.31545 2.50118 H -2.15388 -1.94061 2.98303 O -4.48984 1.64675 1.56167 O -3.96971 -2.90982 0.96246 O -4.84032 -0.68674 1.15189 C -4.17184 0.4455 1.76028 C -3.92014 -1.75951 1.47031 Add virtual bond connecting atoms H16 and H11 Dist= 3.06D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.53834 -0.72853 1.19807 H -2.71484 -0.49959 0.16786 C -2.45904 -1.98397 1.67381 H -2.38761 -2.84605 1.04404 C -2.39357 0.34236 2.29443 H -2.31053 1.32224 1.87272 C -2.43929 -2.05505 3.21554 H -2.54477 -3.06023 3.56679 C -1.19921 0.07834 3.25789 H -0.25216 0.41556 2.89145 H -1.44933 0.61091 4.15159 C -1.07676 -1.45849 3.51004 H -0.71455 -1.61156 4.50517 H -0.41063 -1.92724 2.81618 C -3.65766 0.15466 3.11602 H -3.82827 0.95972 3.79988 C -3.53688 -1.16895 3.85184 H -3.25198 -1.03029 4.87385 O -5.11845 0.54052 1.16168 O -5.25267 -2.93984 3.95348 O -5.86283 -0.84756 2.9931 C -4.91789 0.00559 2.28293 C -4.94601 -1.75836 3.64747 Iteration 1 RMS(Cart)= 0.10033910 RMS(Int)= 0.73242031 Iteration 2 RMS(Cart)= 0.05890073 RMS(Int)= 0.73685723 Iteration 3 RMS(Cart)= 0.04082965 RMS(Int)= 0.74328789 Iteration 4 RMS(Cart)= 0.03205913 RMS(Int)= 0.74357282 Iteration 5 RMS(Cart)= 0.02885129 RMS(Int)= 0.74317397 Iteration 6 RMS(Cart)= 0.00308924 RMS(Int)= 0.74287498 Iteration 7 RMS(Cart)= 0.00101979 RMS(Int)= 0.74263138 Iteration 8 RMS(Cart)= 0.00048925 RMS(Int)= 0.74248011 Iteration 9 RMS(Cart)= 0.00024731 RMS(Int)= 0.74239595 Iteration 10 RMS(Cart)= 0.00012562 RMS(Int)= 0.74235144 Iteration 11 RMS(Cart)= 0.00006347 RMS(Int)= 0.74232851 Iteration 12 RMS(Cart)= 0.00003190 RMS(Int)= 0.74231687 Iteration 13 RMS(Cart)= 0.00001597 RMS(Int)= 0.74231101 Iteration 14 RMS(Cart)= 0.00000797 RMS(Int)= 0.74230808 Iteration 15 RMS(Cart)= 0.00000397 RMS(Int)= 0.74230661 Iteration 16 RMS(Cart)= 0.00000198 RMS(Int)= 0.74230588 Iteration 17 RMS(Cart)= 0.00000098 RMS(Int)= 0.74230552 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.74230534 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.74230525 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.74230520 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.74230518 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.74230517 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.74230516 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.74230516 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.74230516 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.74230516 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.0220 2.0220 0.0000 0.0000 2 2.9134 2.7317 -0.1860 -0.1817 0.9771 3 2.5617 2.7394 0.1737 0.1778 1.0236 4 2.0220 2.0220 0.0000 0.0000 5 2.5617 2.7382 0.1776 0.1765 0.9941 6 2.0220 2.0220 0.0000 0.0000 7 2.9069 2.9184 0.0178 0.0115 0.6488 8 5.4073 4.1352 -1.2682 -1.2721 1.0031 9 2.0220 2.0220 0.0000 0.0000 10 2.9069 2.8999 -0.0208 -0.0071 0.3394 11 4.6901 3.8317 -0.8829 -0.8584 0.9723 12 2.0220 2.0220 0.0000 0.0000 13 2.0220 1.9946 0.0000 -0.0274 14 2.9122 2.9309 0.0199 0.0187 0.9387 15 3.0599 3.7835 0.7660 0.7236 0.9446 16 2.0220 2.0220 0.0000 0.0000 17 2.0220 2.0220 0.0000 0.0000 18 2.0220 2.0535 0.0000 0.0315 19 2.5150 2.7035 0.1779 0.1884 1.0590 20 2.8966 2.8814 -0.0140 -0.0152 1.0886 21 2.0220 2.0220 0.0000 0.0000 22 2.8966 2.9043 0.0078 0.0078 23 2.3780 2.3780 0.0000 0.0000 24 2.3780 2.3780 0.0000 0.0000 25 2.7378 2.7477 0.0085 0.0099 26 2.7378 2.7400 -0.0002 0.0022 27 2.0956 2.1090 0.0288 0.0134 0.4637 28 2.0952 2.0844 0.0304 -0.0107 -0.3525 29 2.0924 2.0708 -0.0594 -0.0216 0.3627 30 2.0956 2.1198 0.0275 0.0242 0.8805 31 2.0924 2.0702 -0.0566 -0.0221 0.3905 32 2.0952 2.0897 0.0290 -0.0055 -0.1899 33 2.1003 1.9939 -0.0787 -0.1065 1.3534 34 2.0820 2.1097 -0.0526 0.0278 -0.5276 35 1.3775 1.5627 0.2081 0.1853 0.8905 36 2.1006 2.1031 -0.0916 0.0025 -0.0272 37 2.0562 1.9778 -0.0419 -0.0783 1.8695 38 1.2679 1.5434 0.2948 0.2756 0.9349 39 2.1003 2.0988 -0.0753 -0.0015 0.0202 40 2.0820 1.9937 -0.1613 -0.0882 0.5469 41 1.3012 1.5800 0.3272 0.2788 0.8523 42 2.1006 2.0635 -0.0622 -0.0371 0.5968 43 1.6948 1.7810 0.1078 0.0862 0.7999 44 1.7336 1.8217 0.0879 0.0881 1.0021 45 1.9245 1.9367 0.0363 0.0122 0.3366 46 1.8860 1.8574 -0.0297 -0.0286 0.9635 47 1.9293 1.9782 -0.0128 0.0490 -3.8366 48 1.9135 1.9331 0.0000 0.0196 49 1.8956 1.8790 -0.0122 -0.0166 1.3611 50 1.9150 1.8790 0.0191 -0.0360 -1.8857 51 2.4413 2.0840 -0.3450 -0.3573 1.0354 52 1.9293 1.9174 -0.0346 -0.0119 0.3438 53 1.9245 1.9872 0.0446 0.0627 1.4062 54 1.8860 1.8511 -0.0255 -0.0349 1.3689 55 1.8956 1.8071 -0.0009 -0.0885 56 1.9150 1.9580 0.0201 0.0430 2.1323 57 1.9135 1.9459 -0.0034 0.0324 58 1.3487 1.6258 0.3088 0.2772 0.8974 59 1.6852 1.8007 0.0969 0.1155 1.1916 60 1.7069 1.7565 0.1410 0.0496 0.3515 61 2.2058 2.1788 -0.1341 -0.0270 0.2011 62 2.2060 2.1301 -0.1693 -0.0760 0.4487 63 1.8713 1.8544 -0.0258 -0.0168 0.6521 64 1.6975 1.5541 -0.1496 -0.1434 0.9585 65 2.0621 2.0225 -0.0636 -0.0396 0.6226 66 1.1167 1.4084 0.3680 0.2917 0.7928 67 1.6095 1.7513 0.1729 0.1418 0.8204 68 2.2058 2.1412 -0.1275 -0.0646 0.5067 69 1.8713 1.8145 -0.0514 -0.0568 1.1044 70 2.2060 2.2296 -0.1011 0.0235 -0.2327 71 1.7654 1.7592 -0.0079 -0.0062 72 2.1689 2.1755 0.0100 0.0066 0.6562 73 1.9453 1.9322 -0.0200 -0.0131 0.6535 74 2.1690 2.1755 0.0100 0.0065 75 2.1689 2.1581 -0.0081 -0.0108 76 1.9453 1.9694 0.0175 0.0240 1.3735 77 2.1690 2.1552 -0.0103 -0.0138 1.3365 78 -0.1979 0.0947 0.1994 0.2926 1.4674 79 2.9306 -2.9570 -2.9505 -5.8877 1.9955 80 2.9306 3.0269 -2.9515 0.0962 -0.0326 81 -0.2240 -0.0248 0.1817 0.1992 1.0960 82 -0.0748 -0.2540 -0.0543 -0.1793 3.2999 83 3.0421 -2.9872 -2.6981 -6.0293 2.2346 84 1.9474 1.7619 -0.0074 -0.1856 85 3.0798 3.0939 -0.0449 0.0141 -0.3136 86 -0.0865 0.3607 0.4528 0.4472 0.9875 87 -1.1811 -1.1734 0.0020 0.0078 88 3.0798 3.0031 -0.0542 -0.0768 1.4158 89 -0.0865 -0.6681 -0.5607 -0.5816 1.0372 90 1.5222 1.1828 -0.3507 -0.3394 0.9676 91 -0.0748 -0.0502 -0.0626 0.0246 -0.3928 92 3.0421 2.5618 -0.5691 -0.4803 0.8439 93 -1.6325 -1.8705 -0.3590 -0.2380 0.6629 94 2.7479 2.1265 -0.6513 -0.6214 0.9541 95 -1.4442 -2.0523 -0.6494 -0.6081 0.9363 96 0.6516 0.0097 -0.6509 -0.6419 0.9861 97 -0.4184 -0.5814 -0.1605 -0.1630 1.0155 98 1.6727 1.5230 -0.1586 -0.1496 0.9434 99 -2.5147 -2.6982 -0.1601 -0.1834 1.1457 100 -2.3827 -2.6117 -0.2487 -0.2290 0.9206 101 -0.2916 -0.5072 -0.2469 -0.2156 0.8735 102 1.8042 1.5547 -0.2484 -0.2495 1.0044 103 -3.0389 -2.9775 0.0582 0.0614 1.0554 104 1.0472 1.0908 0.0856 0.0436 0.5096 105 -0.8456 -0.8231 0.0275 0.0225 0.8182 106 -0.9689 -0.9470 0.0712 0.0219 0.3080 107 3.1171 3.1213 -3.0430 0.0041 -0.0014 108 1.2244 1.2074 0.0405 -0.0170 -0.4194 109 1.0505 1.1955 0.1143 0.1450 1.2681 110 -1.1466 -1.0194 0.1418 0.1272 0.8972 111 -3.0394 -2.9333 0.0836 0.1061 1.2680 112 0.6516 0.9969 0.3192 0.3453 1.0819 113 2.7479 3.0143 -2.8189 0.2664 -0.0945 114 -1.4442 -1.1228 0.3279 0.3215 0.9802 115 -2.5147 -2.6628 -0.1969 -0.1481 0.7523 116 -0.4184 -0.6455 -0.1934 -0.2270 1.1740 117 1.6727 1.5007 -0.1881 -0.1720 0.9143 118 -0.7001 -0.7000 -0.0363 0.0001 -0.0015 119 1.3962 1.3173 -0.0328 -0.0789 2.4034 120 -2.7959 -2.8197 -0.0275 -0.0238 0.8644 121 -1.1180 -0.9741 0.2055 0.1440 0.7004 122 3.0852 -3.1019 -2.9570 -6.1871 2.0924 123 0.8174 0.9662 0.2185 0.1488 0.6808 124 3.0780 -3.0884 -2.9788 -6.1664 2.0701 125 0.9980 1.0670 0.1419 0.0689 0.4860 126 -1.2697 -1.1481 0.1758 0.1216 0.6918 127 0.9409 1.0369 0.1440 0.0960 0.6671 128 -1.1391 -1.0909 0.1231 0.0482 0.3916 129 2.8763 2.9772 -2.9846 0.1009 -0.0338 130 -0.1845 0.1172 0.2404 0.3017 1.2549 131 1.9136 2.2240 0.2663 0.3104 1.1655 132 -2.2892 -2.0091 0.2631 0.2801 1.0645 133 -0.8996 -0.6481 0.2522 0.2514 0.9972 134 -3.0131 -2.7767 0.2196 0.2364 1.0766 135 1.1788 1.4062 0.2120 0.2274 1.0728 136 -3.0131 -2.7970 0.2231 0.2161 0.9684 137 1.1566 1.3576 0.1906 0.2010 1.0549 138 -0.9348 -0.7427 0.1830 0.1921 1.0497 139 1.1788 1.4013 0.2194 0.2226 1.0145 140 -0.9348 -0.7272 0.1868 0.2075 1.1108 141 -3.0261 -2.8276 0.1792 0.1985 1.1078 142 1.3694 0.8631 -0.5164 -0.5063 0.9804 143 0.7509 1.0374 0.2940 0.2865 0.9748 144 -2.3761 -2.6816 -0.2967 -0.3055 1.0297 145 0.0337 -0.0738 -0.1684 -0.1075 0.6386 146 1.3789 1.5948 0.1906 0.2160 1.1333 147 -1.7504 -1.9769 -0.3153 -0.2265 0.7186 148 -1.3452 -1.8785 -0.5589 -0.5333 0.9543 149 0.0000 -0.2098 -0.1999 -0.2098 1.0496 150 -3.1293 2.5016 2.4358 5.6309 2.3117 151 1.7841 1.7660 0.0156 -0.0182 -1.1649 152 3.1293 -2.8486 -2.7670 -5.9778 2.1604 153 0.0000 -0.1372 -0.1313 -0.1372 1.0448 154 -1.2678 -0.9055 0.3618 0.3623 1.0014 155 1.8712 2.2349 0.3668 0.3637 0.9917 156 0.1268 0.8499 0.7572 0.7231 0.9550 157 -3.0173 -2.2928 0.7622 0.7246 0.9506 158 -3.0024 -2.7772 0.2072 0.2253 1.0871 159 0.1366 0.3633 0.2122 0.2268 1.0683 160 0.9008 0.8870 0.0082 -0.0138 161 -2.2382 -2.2193 0.0382 0.0189 0.4949 162 3.0024 2.9843 -0.0110 -0.0181 1.6413 163 -0.1366 -0.1219 0.0190 0.0146 0.7717 164 -0.1268 -0.6172 -0.5354 -0.4904 0.9159 165 3.0173 2.5597 -0.5054 -0.4576 0.9055 166 -0.2062 -0.4125 -0.1942 -0.2062 1.0617 167 2.9328 2.7280 -0.1892 -0.2047 1.0821 168 0.2062 0.3283 0.1089 0.1220 1.1202 169 -2.9328 -2.7781 0.1388 0.1547 1.1143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R2 R(1,3) 1.4456 1.5417 1.3449 calculate D2E/DX2 analyti! ! R3 R(1,5) 1.4497 1.3556 1.5394 calculate D2E/DX2 analyti! ! R4 R(3,4) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R5 R(3,7) 1.449 1.3556 1.5435 calculate D2E/DX2 analyti! ! R6 R(5,6) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R7 R(5,9) 1.5444 1.5383 1.5571 calculate D2E/DX2 analyti! ! R8 R(5,15) 2.1882 2.8614 1.5193 calculate D2E/DX2 analyti! ! R9 R(7,8) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R10 R(7,12) 1.5345 1.5383 1.5163 calculate D2E/DX2 analyti! ! R11 R(7,17) 2.0276 2.4819 1.5475 calculate D2E/DX2 analyti! ! R12 R(9,10) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R13 R(9,11) 1.0555 1.07 1.07 calculate D2E/DX2 analyti! ! R14 R(9,12) 1.551 1.5411 1.5622 calculate D2E/DX2 analyti! ! R15 R(11,16) 2.0022 1.6192 2.43 calculate D2E/DX2 analyti! ! R16 R(12,13) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R17 R(12,14) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R18 R(15,16) 1.0867 1.07 1.07 calculate D2E/DX2 analyti! ! R19 R(15,17) 1.4306 1.3309 1.5192 calculate D2E/DX2 analyti! ! R20 R(15,22) 1.5248 1.5328 1.518 calculate D2E/DX2 analyti! ! R21 R(17,18) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R22 R(17,23) 1.5369 1.5328 1.541 calculate D2E/DX2 analyti! ! R23 R(19,22) 1.2584 1.2584 1.2584 calculate D2E/DX2 analyti! ! R24 R(20,23) 1.2584 1.2584 1.2584 calculate D2E/DX2 analyti! ! R25 R(21,22) 1.454 1.4488 1.4578 calculate D2E/DX2 analyti! ! R26 R(21,23) 1.4499 1.4488 1.4486 calculate D2E/DX2 analyti! ! A1 A(2,1,3) 120.8341 120.0688 123.3699 calculate D2E/DX2 analyti! ! A2 A(2,1,5) 119.429 120.0436 123.5306 calculate D2E/DX2 analyti! ! A3 A(3,1,5) 118.6484 119.8834 113.0729 calculate D2E/DX2 analyti! ! A4 A(1,3,4) 121.4553 120.0688 123.2183 calculate D2E/DX2 analyti! ! A5 A(1,3,7) 118.6165 119.8834 113.3957 calculate D2E/DX2 analyti! ! A6 A(4,3,7) 119.7284 120.0436 123.3628 calculate D2E/DX2 analyti! ! A7 A(1,5,6) 114.2404 120.3409 111.3256 calculate D2E/DX2 analyti! ! A8 A(1,5,9) 120.8796 119.2886 113.2574 calculate D2E/DX2 analyti! ! A9 A(1,5,15) 89.5388 78.924 102.7649 calculate D2E/DX2 analyti! ! A10 A(6,5,9) 120.498 120.3553 109.8535 calculate D2E/DX2 analyti! ! A11 A(6,5,15) 113.3205 117.809 113.0072 calculate D2E/DX2 analyti! ! A12 A(9,5,15) 88.431 72.6426 106.4192 calculate D2E/DX2 analyti! ! A13 A(3,7,8) 120.2537 120.3409 111.7096 calculate D2E/DX2 analyti! ! A14 A(3,7,12) 114.233 119.2886 100.8 calculate D2E/DX2 analyti! ! A15 A(3,7,17) 90.5274 74.5511 112.0408 calculate D2E/DX2 analyti! ! A16 A(8,7,12) 118.2291 120.3553 113.2301 calculate D2E/DX2 analyti! ! A17 A(8,7,17) 102.0419 97.1032 109.452 calculate D2E/DX2 analyti! ! A18 A(12,7,17) 104.3766 99.3292 109.4026 calculate D2E/DX2 analyti! ! A19 A(5,9,10) 110.9665 110.2656 114.4302 calculate D2E/DX2 analyti! ! A20 A(5,9,11) 106.4238 108.0614 104.6621 calculate D2E/DX2 analyti! ! A21 A(5,9,12) 113.3452 110.5385 109.0753 calculate D2E/DX2 analyti! ! A22 A(10,9,11) 110.7592 109.6334 109.6376 calculate D2E/DX2 analyti! ! A23 A(10,9,12) 107.6604 108.6117 107.2139 calculate D2E/DX2 analyti! ! A24 A(11,9,12) 107.6588 109.722 111.9102 calculate D2E/DX2 analyti! ! A25 A(9,11,16) 119.4038 139.8737 100.3347 calculate D2E/DX2 analyti! ! A26 A(7,12,9) 109.8572 110.5385 106.5747 calculate D2E/DX2 analyti! ! A27 A(7,12,13) 113.8579 110.2656 115.3749 calculate D2E/DX2 analyti! ! A28 A(7,12,14) 106.0592 108.0614 105.1362 calculate D2E/DX2 analyti! ! A29 A(9,12,13) 103.5386 108.6117 108.5049 calculate D2E/DX2 analyti! ! A30 A(9,12,14) 112.1836 109.722 112.0308 calculate D2E/DX2 analyti! ! A31 A(13,12,14) 111.4901 109.6334 109.2491 calculate D2E/DX2 analyti! ! A32 A(5,15,16) 93.1539 77.2741 112.6649 calculate D2E/DX2 analyti! ! A33 A(5,15,17) 103.1736 96.5568 107.663 calculate D2E/DX2 analyti! ! A34 A(5,15,22) 100.6402 97.8001 113.9598 calculate D2E/DX2 analyti! ! A35 A(16,15,17) 124.8384 126.3835 111.017 calculate D2E/DX2 analyti! ! A36 A(16,15,22) 122.0441 126.3972 106.9932 calculate D2E/DX2 analyti! ! A37 A(17,15,22) 106.2502 107.2152 104.2555 calculate D2E/DX2 analyti! ! A38 A(11,16,15) 89.0455 97.2609 80.1192 calculate D2E/DX2 analyti! ! A39 A(7,17,15) 115.8804 118.1489 110.8616 calculate D2E/DX2 analyti! ! A40 A(7,17,18) 80.6947 63.9815 106.1463 calculate D2E/DX2 analyti! ! A41 A(7,17,23) 100.3429 92.2169 112.0256 calculate D2E/DX2 analyti! ! A42 A(15,17,18) 122.681 126.3835 111.7703 calculate D2E/DX2 analyti! ! A43 A(15,17,23) 103.9604 107.2152 101.321 calculate D2E/DX2 analyti! ! A44 A(18,17,23) 127.7444 126.3972 114.816 calculate D2E/DX2 analyti! ! A45 A(22,21,23) 100.7929 101.1473 100.2407 calculate D2E/DX2 analyti! ! A46 A(15,22,19) 124.6454 124.2679 125.4184 calculate D2E/DX2 analyti! ! A47 A(15,22,21) 110.7079 111.4582 109.1621 calculate D2E/DX2 analyti! ! A48 A(19,22,21) 124.6467 124.2738 125.4179 calculate D2E/DX2 analyti! ! A49 A(17,23,20) 123.6496 124.2679 123.3447 calculate D2E/DX2 analyti! ! A50 A(17,23,21) 112.8355 111.4582 113.4637 calculate D2E/DX2 analyti! ! A51 A(20,23,21) 123.4821 124.2738 123.089 calculate D2E/DX2 analyti! ! D1 D(2,1,3,4) 5.4249 -11.3396 11.51 calculate D2E/DX2 analyti! ! D2 D(2,1,3,7) -169.424 167.9138 -170.1896 calculate D2E/DX2 analyti! ! D3 D(5,1,3,4) 173.4285 167.9138 -170.3075 calculate D2E/DX2 analyti! ! D4 D(5,1,3,7) -1.4203 -12.8327 7.993 calculate D2E/DX2 analyti! ! D5 D(2,1,5,6) -14.5546 -4.2843 -10.509 calculate D2E/DX2 analyti! ! D6 D(2,1,5,9) -171.1568 174.2995 -134.8844 calculate D2E/DX2 analyti! ! D7 D(2,1,5,15) 100.9474 111.5802 110.7329 calculate D2E/DX2 analyti! ! D8 D(3,1,5,6) 177.2697 176.4621 171.3118 calculate D2E/DX2 analyti! ! D9 D(3,1,5,9) 20.6676 -4.9542 46.9364 calculate D2E/DX2 analyti! ! D10 D(3,1,5,15) -67.2282 -67.6734 -67.4463 calculate D2E/DX2 analyti! ! D11 D(1,3,7,8) 172.0639 176.4621 170.2489 calculate D2E/DX2 analyti! ! D12 D(1,3,7,12) -38.2782 -4.9542 -69.2109 calculate D2E/DX2 analyti! ! D13 D(1,3,7,17) 67.7697 87.2131 47.0264 calculate D2E/DX2 analyti! ! D14 D(4,3,7,8) -2.8762 -4.2843 -11.4535 calculate D2E/DX2 analyti! ! D15 D(4,3,7,12) 146.7817 174.2995 109.0867 calculate D2E/DX2 analyti! ! D16 D(4,3,7,17) -107.1704 -93.5333 -134.676 calculate D2E/DX2 analyti! ! D17 D(1,5,9,10) 121.8377 157.4415 82.8073 calculate D2E/DX2 analyti! ! D18 D(1,5,9,11) -117.5868 -82.7473 -157.1666 calculate D2E/DX2 analyti! ! D19 D(1,5,9,12) 0.5563 37.3331 -37.2594 calculate D2E/DX2 analyti! ! D20 D(6,5,9,10) -33.3125 -23.975 -42.3646 calculate D2E/DX2 analyti! ! D21 D(6,5,9,11) 87.2631 95.8362 77.6615 calculate D2E/DX2 analyti! ! D22 D(6,5,9,12) -154.5939 -144.0834 -162.4313 calculate D2E/DX2 analyti! ! D23 D(15,5,9,10) -149.6385 -136.5185 -165.0219 calculate D2E/DX2 analyti! ! D24 D(15,5,9,11) -29.063 -16.7073 -44.9959 calculate D2E/DX2 analyti! ! D25 D(15,5,9,12) 89.0801 103.3731 74.9114 calculate D2E/DX2 analyti! ! D26 D(1,5,15,16) -170.596 -174.1158 -167.4455 calculate D2E/DX2 analyti! ! D27 D(1,5,15,17) 62.4989 59.9984 69.8122 calculate D2E/DX2 analyti! ! D28 D(1,5,15,22) -47.1586 -48.4492 -45.2944 calculate D2E/DX2 analyti! ! D29 D(6,5,15,16) -54.2599 -55.5159 -47.3591 calculate D2E/DX2 analyti! ! D30 D(6,5,15,17) 178.835 178.5983 -170.1014 calculate D2E/DX2 analyti! ! D31 D(6,5,15,22) 69.1775 70.1507 74.792 calculate D2E/DX2 analyti! ! D32 D(9,5,15,16) 68.4957 60.1897 73.29 calculate D2E/DX2 analyti! ! D33 D(9,5,15,17) -58.4094 -65.6961 -49.4523 calculate D2E/DX2 analyti! ! D34 D(9,5,15,22) -168.0669 -174.1438 -164.5589 calculate D2E/DX2 analyti! ! D35 D(3,7,12,9) 57.1174 37.3331 73.9059 calculate D2E/DX2 analyti! ! D36 D(3,7,12,13) 172.7042 157.4415 -165.5853 calculate D2E/DX2 analyti! ! D37 D(3,7,12,14) -64.3295 -82.7473 -45.1683 calculate D2E/DX2 analyti! ! D38 D(8,7,12,9) -152.5699 -144.0834 -166.6434 calculate D2E/DX2 analyti! ! D39 D(8,7,12,13) -36.9831 -23.975 -46.1346 calculate D2E/DX2 analyti! ! D40 D(8,7,12,14) 85.9833 95.8362 74.2824 calculate D2E/DX2 analyti! ! D41 D(17,7,12,9) -40.1091 -40.1123 -44.2728 calculate D2E/DX2 analyti! ! D42 D(17,7,12,13) 75.4777 79.9961 76.236 calculate D2E/DX2 analyti! ! D43 D(17,7,12,14) -161.556 -160.1927 -163.347 calculate D2E/DX2 analyti! ! D44 D(3,7,17,15) -55.8101 -64.0593 -40.5055 calculate D2E/DX2 analyti! ! D45 D(3,7,17,18) -177.7253 176.7673 -162.0752 calculate D2E/DX2 analyti! ! D46 D(3,7,17,23) 55.3586 46.8339 71.8769 calculate D2E/DX2 analyti! ! D47 D(8,7,17,15) -176.9515 176.3571 -164.9918 calculate D2E/DX2 analyti! ! D48 D(8,7,17,18) 61.1334 57.1837 73.4385 calculate D2E/DX2 analyti! ! D49 D(8,7,17,23) -65.7827 -72.7497 -52.6094 calculate D2E/DX2 analyti! ! D50 D(12,7,17,15) 59.4098 53.9069 70.4057 calculate D2E/DX2 analyti! ! D51 D(12,7,17,18) -62.5053 -65.2666 -51.164 calculate D2E/DX2 analyti! ! D52 D(12,7,17,23) 170.5786 164.8001 -177.2119 calculate D2E/DX2 analyti! ! D53 D(5,9,11,16) 6.7146 -10.569 16.9775 calculate D2E/DX2 analyti! ! D54 D(10,9,11,16) 127.4235 109.6395 140.1571 calculate D2E/DX2 analyti! ! D55 D(12,9,11,16) -115.1151 -131.1608 -101.0142 calculate D2E/DX2 analyti! ! D56 D(5,9,12,7) -37.1346 -51.5413 -22.6469 calculate D2E/DX2 analyti! ! D57 D(5,9,12,13) -159.0923 -172.6366 -147.4746 calculate D2E/DX2 analyti! ! D58 D(5,9,12,14) 80.5686 67.5379 91.8304 calculate D2E/DX2 analyti! ! D59 D(10,9,12,7) -160.2561 -172.6366 -147.0679 calculate D2E/DX2 analyti! ! D60 D(10,9,12,13) 77.7862 66.2681 88.1044 calculate D2E/DX2 analyti! ! D61 D(10,9,12,14) -42.553 -53.5574 -32.5906 calculate D2E/DX2 analyti! ! D62 D(11,9,12,7) 80.29 67.5379 92.6784 calculate D2E/DX2 analyti! ! D63 D(11,9,12,13) -41.6677 -53.5574 -32.1493 calculate D2E/DX2 analyti! ! D64 D(11,9,12,14) -162.0068 -173.3829 -152.8443 calculate D2E/DX2 analyti! ! D65 D(9,11,16,15) 49.452 78.4599 19.2858 calculate D2E/DX2 analyti! ! D66 D(17,15,16,11) 59.4384 43.0208 76.7066 calculate D2E/DX2 analyti! ! D67 D(22,15,16,11) -153.644 -136.1416 -170.1365 calculate D2E/DX2 analyti! ! D68 D(5,15,17,7) -4.2294 1.9326 -17.3653 calculate D2E/DX2 analyti! ! D69 D(5,15,17,18) 91.3781 79.0041 100.8414 calculate D2E/DX2 analyti! ! D70 D(5,15,17,23) -113.2696 -100.2901 -136.4164 calculate D2E/DX2 analyti! ! D71 D(16,15,17,7) -107.6298 -77.0715 -141.1152 calculate D2E/DX2 analyti! ! D72 D(16,15,17,18) -12.0223 0.0 -22.9086 calculate D2E/DX2 analyti! ! D73 D(16,15,17,23) 143.33 -179.2941 99.8337 calculate D2E/DX2 analyti! ! D74 D(22,15,17,7) 101.182 102.2226 104.0092 calculate D2E/DX2 analyti! ! D75 D(22,15,17,18) -163.2105 179.2941 -137.7841 calculate D2E/DX2 analyti! ! D76 D(22,15,17,23) -7.8582 0.0 -15.0419 calculate D2E/DX2 analyti! ! D77 D(5,15,22,19) -51.884 -72.6396 -31.1856 calculate D2E/DX2 analyti! ! D78 D(5,15,22,21) 128.0529 107.2126 149.2429 calculate D2E/DX2 analyti! ! D79 D(16,15,22,19) 48.6978 7.2674 94.0356 calculate D2E/DX2 analyti! ! D80 D(16,15,22,21) -131.3653 -172.8804 -85.5359 calculate D2E/DX2 analyti! ! D81 D(17,15,22,19) -159.1196 -172.0267 -148.2816 calculate D2E/DX2 analyti! ! D82 D(17,15,22,21) 20.8174 7.8256 32.1469 calculate D2E/DX2 analyti! ! D83 D(7,17,23,20) 50.8186 51.6119 52.549 calculate D2E/DX2 analyti! ! D84 D(7,17,23,21) -127.1579 -128.2403 -123.8664 calculate D2E/DX2 analyti! ! D85 D(15,17,23,20) 170.9893 172.0267 170.7626 calculate D2E/DX2 analyti! ! D86 D(15,17,23,21) -6.9872 -7.8256 -5.6528 calculate D2E/DX2 analyti! ! D87 D(18,17,23,20) -35.3638 -7.2674 -68.6202 calculate D2E/DX2 analyti! ! D88 D(18,17,23,21) 146.6596 172.8804 114.9644 calculate D2E/DX2 analyti! ! D89 D(23,21,22,15) -23.6324 -11.8171 -34.074 calculate D2E/DX2 analyti! ! D90 D(23,21,22,19) 156.3045 168.0351 146.3545 calculate D2E/DX2 analyti! ! D91 D(22,21,23,17) 18.8076 11.8171 24.2978 calculate D2E/DX2 analyti! ! D92 D(22,21,23,20) -159.1729 -168.0351 -152.1281 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- 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 -1.705649 0.147260 0.119194 2 1 0 -2.245220 0.730423 -0.597523 3 6 0 -1.745503 -1.297216 0.080029 4 1 0 -2.240746 -1.820889 -0.710794 5 6 0 -1.145864 0.795636 1.288698 6 1 0 -1.109150 1.863041 1.223892 7 6 0 -1.195739 -2.037195 1.197938 8 1 0 -1.323528 -3.097869 1.257439 9 6 0 -0.193857 0.034802 2.237321 10 1 0 0.749806 0.533397 2.313500 11 1 0 -0.674563 -0.001724 3.176303 12 6 0 0.080078 -1.425369 1.791883 13 1 0 0.411664 -1.903208 2.690003 14 1 0 0.821035 -1.480613 1.021928 15 6 0 -2.826121 0.057406 2.480401 16 1 0 -2.556717 0.660225 3.343462 17 6 0 -2.683634 -1.363790 2.399589 18 1 0 -2.125791 -1.930169 3.115777 19 8 0 -4.196768 1.564963 1.088025 20 8 0 -4.074087 -2.986296 1.165437 21 8 0 -4.847682 -0.734882 1.343478 22 6 0 -3.996207 0.421199 1.572947 23 6 0 -3.913257 -1.814571 1.595280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.445556 2.195476 0.000000 4 H 2.202004 2.553829 1.070000 0.000000 5 C 1.449652 2.184186 2.490077 3.470295 0.000000 6 H 2.126047 2.427145 3.420613 4.312176 1.070000 7 C 2.489084 3.461907 1.448975 2.186798 2.834723 8 H 3.460127 4.352726 2.192420 2.519109 3.897682 9 C 2.604731 3.567677 2.972505 4.040387 1.544367 10 H 3.315621 4.181275 3.816557 4.861319 2.170842 11 H 3.229744 4.152682 3.523085 4.568568 2.102607 12 C 2.908585 3.970354 2.505915 3.435994 2.586308 13 H 3.911073 4.980249 3.439849 4.313639 3.416623 14 H 3.138316 4.112568 2.740059 3.534490 3.020127 15 C 2.615115 3.203750 2.960494 3.748917 2.188242 16 H 3.373923 3.953900 3.890969 4.763692 2.496177 17 C 2.905155 3.682474 2.502975 3.174834 2.874358 18 H 3.670387 4.569640 3.124262 3.829856 3.424688 19 O 3.025589 2.710364 3.900876 4.304157 3.152800 20 O 4.064885 4.501864 3.074639 2.870462 4.784631 21 O 3.485601 3.561940 3.396475 3.492214 4.006114 22 C 2.726737 2.805801 3.201160 3.650216 2.888850 23 C 3.301687 3.750697 2.694958 2.848738 3.816496 6 7 8 9 10 6 H 0.000000 7 C 3.901283 0.000000 8 H 4.965653 1.070000 0.000000 9 C 2.281941 2.525323 3.471304 0.000000 10 H 2.531979 3.411388 4.312780 1.070000 0.000000 11 H 2.734615 2.885947 3.699906 1.055510 1.749174 12 C 3.542671 1.534539 2.247887 1.550985 2.134804 13 H 4.318216 2.197261 2.547615 2.080255 2.488602 14 H 3.866061 2.099557 2.696318 2.191727 2.393631 15 C 2.790541 2.947916 3.702591 2.643561 3.611326 16 H 2.834572 3.705618 4.471634 2.682874 3.465546 17 C 3.778055 2.027627 2.482222 2.860312 3.923677 18 H 4.359040 2.134141 2.336786 2.892260 3.870642 19 O 3.104947 4.689754 5.479618 4.436843 5.199473 20 O 5.684218 3.030963 2.754358 5.033106 6.080809 21 O 4.554133 3.879934 4.243910 4.800985 5.820769 22 C 3.245896 3.745257 4.430191 3.879248 4.804753 23 C 4.639587 2.755421 2.909928 4.203134 5.270005 11 12 13 14 15 11 H 0.000000 12 C 2.124351 0.000000 13 H 2.243217 1.070000 0.000000 14 H 3.010857 1.070000 1.768798 0.000000 15 C 2.262073 3.334467 3.790936 4.218339 0.000000 16 H 2.002154 3.702673 3.976114 4.624058 1.086666 17 C 2.548504 2.830407 3.155342 3.767533 1.430605 18 H 2.414255 2.621712 2.573070 3.642813 2.201050 19 O 4.384215 5.265825 5.986000 5.870115 2.467815 20 O 4.950557 4.481742 4.859973 5.123465 3.542693 21 O 4.616458 4.996064 5.553272 5.726592 2.450923 22 C 3.712537 4.480384 5.106859 5.208294 1.524768 23 C 4.034252 4.017070 4.462198 4.780562 2.338718 16 17 18 19 20 16 H 0.000000 17 C 2.236881 0.000000 18 H 2.635845 1.070000 0.000000 19 O 2.931777 3.547868 4.540558 0.000000 20 O 4.510357 2.467593 2.952132 4.553570 0.000000 21 O 3.345860 2.488774 3.460989 2.403795 2.387261 22 C 2.294338 2.364818 3.377530 1.258400 3.432660 23 C 3.319782 1.536909 2.349533 3.429131 1.258400 21 22 23 21 O 0.000000 22 C 1.454025 0.000000 23 C 1.449925 2.237420 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 0.653797 -0.805578 1.365588 2 1 0 0.059557 -1.371427 2.052315 3 6 0 0.632678 0.639710 1.383754 4 1 0 0.094037 1.180883 2.133352 5 6 0 1.280009 -1.477471 0.244022 6 1 0 1.296670 -2.544302 0.324614 7 6 0 1.265888 1.356750 0.295440 8 1 0 1.157911 2.418183 0.214194 9 6 0 2.303667 -0.742840 -0.649013 10 1 0 3.242871 -1.255426 -0.656212 11 1 0 1.886613 -0.712438 -1.618158 12 6 0 2.569016 0.719323 -0.204915 13 1 0 2.966180 1.180279 -1.085075 14 1 0 3.258236 0.774777 0.611663 15 6 0 -0.306844 -0.732344 -1.065591 16 1 0 0.010082 -1.350507 -1.901221 17 6 0 -0.149133 0.687713 -0.993503 18 1 0 0.463056 1.236536 -1.678279 19 8 0 -1.788465 -2.201736 0.251905 20 8 0 -1.594061 2.345918 0.125226 21 8 0 -2.387214 0.103205 -0.075168 22 6 0 -1.539527 -1.067552 -0.233098 23 6 0 -1.422432 1.166347 -0.278166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2450118 0.8931693 0.6566466 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 469.1217763026 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) = 0.238977209077E-01 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 1.0005 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 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= 69 RMS=1.23D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.61D-04 Max=8.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.21D-04 Max=2.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.09D-05 Max=5.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.35D-06 Max=1.15D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.86D-06 Max=3.10D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.59D-07 Max=7.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 59 RMS=1.12D-07 Max=2.07D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 16 RMS=2.68D-08 Max=3.28D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.92D-09 Max=4.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -1.52189 -1.42665 -1.40792 -1.35138 -1.21427 Alpha occ. eigenvalues -- -1.18191 -1.16961 -0.94891 -0.89341 -0.87451 Alpha occ. eigenvalues -- -0.81886 -0.81059 -0.68752 -0.66408 -0.65474 Alpha occ. eigenvalues -- -0.63325 -0.62628 -0.59311 -0.58438 -0.55578 Alpha occ. eigenvalues -- -0.54967 -0.53896 -0.53286 -0.52360 -0.52264 Alpha occ. eigenvalues -- -0.49449 -0.47755 -0.45579 -0.45175 -0.44401 Alpha occ. eigenvalues -- -0.42501 -0.42121 -0.35773 -0.34100 Alpha virt. eigenvalues -- -0.03158 -0.01656 0.01716 0.03466 0.05274 Alpha virt. eigenvalues -- 0.06164 0.08497 0.11114 0.11185 0.11288 Alpha virt. eigenvalues -- 0.12095 0.13307 0.13356 0.13899 0.14445 Alpha virt. eigenvalues -- 0.14556 0.14732 0.15646 0.15849 0.16107 Alpha virt. eigenvalues -- 0.16337 0.16546 0.17513 0.17915 0.18235 Alpha virt. eigenvalues -- 0.19169 0.21798 0.22159 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.179029 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.844071 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.168922 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847029 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.046219 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857209 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.059343 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854838 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.141505 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.902904 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909237 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.145537 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.907392 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.894066 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.244218 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823342 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.202390 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823309 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.280880 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.286264 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.212931 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.683161 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 3.686203 Mulliken charges: 1 1 C -0.179029 2 H 0.155929 3 C -0.168922 4 H 0.152971 5 C -0.046219 6 H 0.142791 7 C -0.059343 8 H 0.145162 9 C -0.141505 10 H 0.097096 11 H 0.090763 12 C -0.145537 13 H 0.092608 14 H 0.105934 15 C -0.244218 16 H 0.176658 17 C -0.202390 18 H 0.176691 19 O -0.280880 20 O -0.286264 21 O -0.212931 22 C 0.316839 23 C 0.313797 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023100 3 C -0.015951 5 C 0.096572 7 C 0.085819 9 C 0.046354 12 C 0.053004 15 C -0.067560 17 C -0.025699 19 O -0.280880 20 O -0.286264 21 O -0.212931 22 C 0.316839 23 C 0.313797 APT charges: 1 1 C -0.179029 2 H 0.155929 3 C -0.168922 4 H 0.152971 5 C -0.046219 6 H 0.142791 7 C -0.059343 8 H 0.145162 9 C -0.141505 10 H 0.097096 11 H 0.090763 12 C -0.145537 13 H 0.092608 14 H 0.105934 15 C -0.244218 16 H 0.176658 17 C -0.202390 18 H 0.176691 19 O -0.280880 20 O -0.286264 21 O -0.212931 22 C 0.316839 23 C 0.313797 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023100 3 C -0.015951 5 C 0.096572 7 C 0.085819 9 C 0.046354 12 C 0.053004 15 C -0.067560 17 C -0.025699 19 O -0.280880 20 O -0.286264 21 O -0.212931 22 C 0.316839 23 C 0.313797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3868 Y= -0.1887 Z= -1.8421 Tot= 5.6962 N-N= 4.691217763026D+02 E-N=-8.409802171506D+02 KE=-4.690490268537D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.788 1.598 116.679 1.796 1.359 70.998 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031919612 -0.062051716 0.049531080 2 1 -0.005961816 0.009410808 -0.015055556 3 6 0.032036612 0.054914996 0.033963039 4 1 -0.011172027 -0.007272290 -0.012954438 5 6 -0.012201367 -0.074254130 -0.021701022 6 1 -0.002050380 0.019612748 0.011981877 7 6 0.001105161 0.068401875 -0.024888856 8 1 -0.002419940 -0.019868861 0.000826374 9 6 -0.021568583 -0.008711086 -0.074774932 10 1 0.029348755 0.019825964 0.001017173 11 1 -0.011306966 0.001128687 0.047108587 12 6 -0.066086007 0.027230127 -0.003167700 13 1 0.010180502 -0.025513387 0.024601585 14 1 0.026494748 -0.000045217 -0.022890507 15 6 -0.010642386 -0.005420734 -0.036107597 16 1 -0.002891308 0.005321831 -0.000815959 17 6 -0.029786939 0.018830377 -0.026630674 18 1 -0.008013874 -0.015004074 0.020642634 19 8 -0.008290942 -0.079945244 0.021922054 20 8 -0.011075319 0.077073161 0.019910938 21 8 0.073357499 0.000903962 0.002492768 22 6 -0.003999716 0.054800427 0.006227876 23 6 0.003024682 -0.059368224 -0.001238746 ------------------------------------------------------------------- Cartesian Forces: Max 0.079945244 RMS 0.032426862 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.079788739 RMS 0.015805459 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 -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.03705 -0.03636 0.00063 0.00445 0.00640 Eigenvalues --- 0.00957 0.01094 0.01150 0.01515 0.01698 Eigenvalues --- 0.01751 0.01961 0.02180 0.02441 0.02996 Eigenvalues --- 0.03229 0.03274 0.03636 0.03775 0.03882 Eigenvalues --- 0.03940 0.04126 0.04220 0.04698 0.05162 Eigenvalues --- 0.05353 0.05852 0.06559 0.07007 0.07339 Eigenvalues --- 0.07765 0.08947 0.10256 0.10594 0.10816 Eigenvalues --- 0.11547 0.12500 0.14509 0.15319 0.20576 Eigenvalues --- 0.21388 0.25155 0.28242 0.29546 0.30220 Eigenvalues --- 0.30690 0.31371 0.33542 0.36852 0.38131 Eigenvalues --- 0.38870 0.39148 0.40112 0.40292 0.40901 Eigenvalues --- 0.41416 0.43333 0.44312 0.44726 0.48413 Eigenvalues --- 0.54907 0.94243 0.951471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R15 R8 R5 D90 1 0.50965 0.32995 0.31851 -0.14379 -0.14272 D79 R19 R2 R3 D53 1 0.13830 -0.13797 0.13774 -0.13585 0.12897 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00000 0.00000 -0.01209 -0.03636 2 R2 -0.05590 0.05590 -0.00129 -0.03705 3 R3 0.05025 -0.05025 -0.00036 0.00063 4 R4 0.00000 0.00000 -0.00380 0.00445 5 R5 0.04966 -0.04966 0.00441 0.00640 6 R6 0.00000 0.00000 -0.00032 0.00957 7 R7 0.00606 -0.00606 -0.00146 0.01094 8 R8 -0.36621 0.36621 -0.00407 0.01150 9 R9 0.00000 0.00000 0.00110 0.01515 10 R10 -0.00634 0.00634 -0.00027 0.01698 11 R11 -0.25512 0.25512 -0.00156 0.01751 12 R12 0.00000 0.00000 -0.00039 0.01961 13 R13 -0.00053 0.00053 -0.00452 0.02180 14 R14 0.00672 -0.00672 -0.00171 0.02441 15 R15 0.21986 -0.21986 -0.00313 0.02996 16 R16 0.00000 0.00000 -0.00246 0.03229 17 R17 0.00000 0.00000 -0.00321 0.03274 18 R18 -0.00041 0.00041 -0.00165 0.03636 19 R19 0.05222 -0.05222 -0.00104 0.03775 20 R20 -0.00506 0.00506 -0.00545 0.03882 21 R21 0.00000 0.00000 -0.00466 0.03940 22 R22 0.00254 -0.00254 -0.00218 0.04126 23 R23 0.00000 0.00000 -0.00076 0.04220 24 R24 0.00000 0.00000 -0.00319 0.04698 25 R25 0.00294 -0.00294 0.00162 0.05162 26 R26 0.00208 -0.00208 -0.00102 0.05353 27 A1 0.00678 -0.00678 -0.00439 0.05852 28 A2 0.00752 -0.00752 -0.00644 0.06559 29 A3 -0.01596 0.01596 0.00124 0.07007 30 A4 0.00870 -0.00870 -0.00483 0.07339 31 A5 -0.01654 0.01654 0.00563 0.07765 32 A6 0.00769 -0.00769 0.00677 0.08947 33 A7 -0.02100 0.02100 -0.00047 0.10256 34 A8 -0.01137 0.01137 -0.00237 0.10594 35 A9 0.05777 -0.05777 -0.00098 0.10816 36 A10 -0.02026 0.02026 -0.00082 0.11547 37 A11 -0.01416 0.01416 0.00659 0.12500 38 A12 0.08140 -0.08140 0.00600 0.14509 39 A13 -0.01722 0.01722 0.02719 0.15319 40 A14 -0.04400 0.04400 0.00151 0.20576 41 A15 0.09083 -0.09083 -0.00103 0.21388 42 A16 -0.01502 0.01502 -0.01484 0.25155 43 A17 0.02940 -0.02940 -0.02147 0.28242 44 A18 0.02460 -0.02460 -0.01361 0.29546 45 A19 0.01164 -0.01164 -0.02197 0.30220 46 A20 -0.00847 0.00847 -0.01192 0.30690 47 A21 -0.00366 0.00366 -0.00803 0.31371 48 A22 -0.00125 0.00125 -0.00593 0.33542 49 A23 -0.00450 0.00450 -0.01958 0.36852 50 A24 0.00616 -0.00616 -0.00123 0.38131 51 A25 -0.09716 0.09716 0.01628 0.38870 52 A26 -0.00950 0.00950 0.03378 0.39148 53 A27 0.01469 -0.01469 0.00012 0.40112 54 A28 -0.00892 0.00892 0.01465 0.40292 55 A29 -0.00398 0.00398 -0.00149 0.40901 56 A30 0.00804 -0.00804 0.00090 0.41416 57 A31 0.00032 -0.00032 0.01108 0.43333 58 A32 0.08466 -0.08466 -0.00699 0.44312 59 A33 0.02895 -0.02895 0.03411 0.44726 60 A34 0.03648 -0.03648 -0.00931 0.48413 61 A35 -0.03656 0.03656 -0.02951 0.54907 62 A36 -0.03888 0.03888 -0.01845 0.94243 63 A37 -0.00498 0.00498 -0.05577 0.95147 64 A38 -0.03768 0.03768 0.000001000.00000 65 A39 -0.01467 0.01467 0.000001000.00000 66 A40 0.09905 -0.09905 0.000001000.00000 67 A41 0.04781 -0.04781 0.000001000.00000 68 A42 -0.03171 0.03171 0.000001000.00000 69 A43 -0.01619 0.01619 0.000001000.00000 70 A44 -0.01987 0.01987 0.000001000.00000 71 A45 -0.00105 0.00105 0.000001000.00000 72 A46 0.00406 -0.00406 0.000001000.00000 73 A47 -0.00810 0.00810 0.000001000.00000 74 A48 0.00404 -0.00404 0.000001000.00000 75 A49 -0.00206 0.00206 0.000001000.00000 76 A50 0.00445 -0.00445 0.000001000.00000 77 A51 -0.00264 0.00264 0.000001000.00000 78 D1 0.06270 -0.06270 0.000001000.00000 79 D2 0.06431 -0.06431 0.000001000.00000 80 D3 0.05453 -0.05453 0.000001000.00000 81 D4 0.05613 -0.05613 0.000001000.00000 82 D5 -0.01570 0.01570 0.000001000.00000 83 D6 0.12258 -0.12258 0.000001000.00000 84 D7 -0.00723 0.00723 0.000001000.00000 85 D8 -0.00761 0.00761 0.000001000.00000 86 D9 0.13067 -0.13067 0.000001000.00000 87 D10 0.00087 -0.00087 0.000001000.00000 88 D11 -0.01370 0.01370 0.000001000.00000 89 D12 -0.16408 0.16408 0.000001000.00000 90 D13 -0.10022 0.10022 0.000001000.00000 91 D14 -0.01221 0.01221 0.000001000.00000 92 D15 -0.16259 0.16259 0.000001000.00000 93 D16 -0.09872 0.09872 0.000001000.00000 94 D17 -0.19026 0.19026 0.000001000.00000 95 D18 -0.19040 0.19040 0.000001000.00000 96 D19 -0.19039 0.19039 0.000001000.00000 97 D20 -0.04340 0.04340 0.000001000.00000 98 D21 -0.04354 0.04354 0.000001000.00000 99 D22 -0.04353 0.04353 0.000001000.00000 100 D23 -0.07366 0.07366 0.000001000.00000 101 D24 -0.07381 0.07381 0.000001000.00000 102 D25 -0.07380 0.07380 0.000001000.00000 103 D26 0.02083 -0.02083 0.000001000.00000 104 D27 0.02406 -0.02406 0.000001000.00000 105 D28 0.00965 -0.00965 0.000001000.00000 106 D29 0.02222 -0.02222 0.000001000.00000 107 D30 0.02545 -0.02545 0.000001000.00000 108 D31 0.01104 -0.01104 0.000001000.00000 109 D32 0.03643 -0.03643 0.000001000.00000 110 D33 0.03966 -0.03966 0.000001000.00000 111 D34 0.02525 -0.02525 0.000001000.00000 112 D35 0.09385 -0.09385 0.000001000.00000 113 D36 0.09156 -0.09156 0.000001000.00000 114 D37 0.09485 -0.09485 0.000001000.00000 115 D38 -0.05374 0.05374 0.000001000.00000 116 D39 -0.05603 0.05603 0.000001000.00000 117 D40 -0.05274 0.05274 0.000001000.00000 118 D41 -0.00788 0.00788 0.000001000.00000 119 D42 -0.01017 0.01017 0.000001000.00000 120 D43 -0.00688 0.00688 0.000001000.00000 121 D44 0.05708 -0.05708 0.000001000.00000 122 D45 0.04759 -0.04759 0.000001000.00000 123 D46 0.06066 -0.06066 0.000001000.00000 124 D47 0.04759 -0.04759 0.000001000.00000 125 D48 0.03811 -0.03811 0.000001000.00000 126 D49 0.05118 -0.05118 0.000001000.00000 127 D50 0.04064 -0.04064 0.000001000.00000 128 D51 0.03116 -0.03116 0.000001000.00000 129 D52 0.04423 -0.04423 0.000001000.00000 130 D53 0.06826 -0.06826 0.000001000.00000 131 D54 0.07642 -0.07642 0.000001000.00000 132 D55 0.07395 -0.07395 0.000001000.00000 133 D56 0.07491 -0.07491 0.000001000.00000 134 D57 0.06471 -0.06471 0.000001000.00000 135 D58 0.06261 -0.06261 0.000001000.00000 136 D59 0.06575 -0.06575 0.000001000.00000 137 D60 0.05555 -0.05555 0.000001000.00000 138 D61 0.05345 -0.05345 0.000001000.00000 139 D62 0.06633 -0.06633 0.000001000.00000 140 D63 0.05613 -0.05613 0.000001000.00000 141 D64 0.05403 -0.05403 0.000001000.00000 142 D65 -0.14639 0.14639 0.000001000.00000 143 D66 0.09208 -0.09208 0.000001000.00000 144 D67 -0.08843 0.08843 0.000001000.00000 145 D68 -0.04646 0.04646 0.000001000.00000 146 D69 0.05563 -0.05563 0.000001000.00000 147 D70 -0.08743 0.08743 0.000001000.00000 148 D71 -0.16266 0.16266 0.000001000.00000 149 D72 -0.06057 0.06057 0.000001000.00000 150 D73 -0.20363 0.20363 0.000001000.00000 151 D74 0.00234 -0.00234 0.000001000.00000 152 D75 0.10442 -0.10442 0.000001000.00000 153 D76 -0.03863 0.03863 0.000001000.00000 154 D77 0.10400 -0.10400 0.000001000.00000 155 D78 0.10451 -0.10451 0.000001000.00000 156 D79 0.21976 -0.21976 0.000001000.00000 157 D80 0.22027 -0.22027 0.000001000.00000 158 D81 0.06090 -0.06090 0.000001000.00000 159 D82 0.06141 -0.06141 0.000001000.00000 160 D83 0.00162 -0.00162 0.000001000.00000 161 D84 0.00933 -0.00933 0.000001000.00000 162 D85 -0.00131 0.00131 0.000001000.00000 163 D86 0.00640 -0.00640 0.000001000.00000 164 D87 -0.15822 0.15822 0.000001000.00000 165 D88 -0.15051 0.15051 0.000001000.00000 166 D89 -0.05535 0.05535 0.000001000.00000 167 D90 -0.05485 0.05485 0.000001000.00000 168 D91 0.03080 -0.03080 0.000001000.00000 169 D92 0.03847 -0.03847 0.000001000.00000 RFO step: Lambda0=3.654550956D-03 Lambda=-3.72042069D-02. 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)= 0.03317430 RMS(Int)= 0.00117487 Iteration 2 RMS(Cart)= 0.00124570 RMS(Int)= 0.00036766 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00036765 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01822 0.00000 0.01443 0.01443 2.03644 R2 2.73171 -0.06412 0.00000 -0.07974 -0.07971 2.65199 R3 2.73945 -0.04041 0.00000 0.02214 0.02214 2.76158 R4 2.02201 0.01830 0.00000 0.01311 0.01311 2.03511 R5 2.73817 -0.03518 0.00000 0.02869 0.02871 2.76687 R6 2.02201 0.01877 0.00000 0.01269 0.01269 2.03470 R7 2.91843 -0.03410 0.00000 -0.02253 -0.02305 2.89538 R8 4.13518 -0.00506 0.00000 -0.07747 -0.07730 4.05788 R9 2.02201 0.02003 0.00000 0.01521 0.01521 2.03722 R10 2.89986 -0.02559 0.00000 -0.00758 -0.00739 2.89247 R11 3.83166 0.00342 0.00000 -0.13762 -0.13745 3.69420 R12 2.02201 0.03519 0.00000 0.02131 0.02131 2.04332 R13 1.99462 0.04079 0.00000 0.02588 0.02543 2.02005 R14 2.93094 -0.01994 0.00000 -0.02423 -0.02398 2.90696 R15 3.78352 -0.00463 0.00000 -0.17286 -0.17265 3.61088 R16 2.02201 0.03520 0.00000 0.02222 0.02222 2.04422 R17 2.02201 0.03482 0.00000 0.02167 0.02167 2.04368 R18 2.05350 0.00400 0.00000 0.00471 0.00459 2.05809 R19 2.70345 -0.01001 0.00000 0.04557 0.04512 2.74857 R20 2.88139 -0.03225 0.00000 -0.02669 -0.02691 2.85448 R21 2.02201 0.01758 0.00000 0.01630 0.01630 2.03831 R22 2.90434 -0.03262 0.00000 -0.02527 -0.02519 2.87915 R23 2.37803 -0.07979 0.00000 -0.02042 -0.02042 2.35761 R24 2.37803 -0.07715 0.00000 -0.02007 -0.02007 2.35796 R25 2.74771 -0.04424 0.00000 -0.02942 -0.02929 2.71842 R26 2.73996 -0.04699 0.00000 -0.03266 -0.03248 2.70748 A1 2.10895 -0.00650 0.00000 0.01126 0.01119 2.12014 A2 2.08443 -0.00401 0.00000 -0.01708 -0.01712 2.06731 A3 2.07081 0.01096 0.00000 0.00632 0.00644 2.07725 A4 2.11979 -0.00214 0.00000 0.01801 0.01782 2.13761 A5 2.07025 0.00095 0.00000 -0.01159 -0.01156 2.05869 A6 2.08965 0.00123 0.00000 -0.00858 -0.00877 2.08089 A7 1.99387 0.00512 0.00000 0.00347 0.00339 1.99727 A8 2.10975 0.00016 0.00000 0.00800 0.00811 2.11786 A9 1.56275 0.00128 0.00000 0.00353 0.00363 1.56638 A10 2.10309 -0.00644 0.00000 -0.00545 -0.00556 2.09752 A11 1.97782 -0.00816 0.00000 -0.00274 -0.00253 1.97529 A12 1.54341 0.00950 0.00000 -0.01300 -0.01339 1.53002 A13 2.09882 0.00271 0.00000 -0.00147 -0.00147 2.09735 A14 1.99374 -0.00518 0.00000 -0.00152 -0.00194 1.99180 A15 1.58000 0.00516 0.00000 0.01225 0.01251 1.59251 A16 2.06349 -0.00070 0.00000 -0.00450 -0.00423 2.05926 A17 1.78097 -0.00617 0.00000 -0.01164 -0.01187 1.76909 A18 1.82172 0.00755 0.00000 0.01495 0.01498 1.83670 A19 1.93673 0.00191 0.00000 0.00535 0.00570 1.94243 A20 1.85745 0.00299 0.00000 0.01192 0.01097 1.86842 A21 1.97825 -0.00981 0.00000 -0.01624 -0.01640 1.96185 A22 1.93311 -0.00383 0.00000 -0.01792 -0.01782 1.91530 A23 1.87903 0.00507 0.00000 0.02903 0.02898 1.90801 A24 1.87900 0.00349 0.00000 -0.01416 -0.01340 1.86560 A25 2.08399 -0.01179 0.00000 -0.01559 -0.01665 2.06734 A26 1.91737 0.00009 0.00000 -0.00641 -0.00652 1.91085 A27 1.98720 -0.00327 0.00000 -0.01288 -0.01282 1.97438 A28 1.85108 0.00015 0.00000 0.01068 0.01073 1.86181 A29 1.80709 0.00732 0.00000 0.01553 0.01570 1.82279 A30 1.95797 -0.00305 0.00000 0.00313 0.00299 1.96096 A31 1.94587 -0.00140 0.00000 -0.01063 -0.01067 1.93520 A32 1.62584 0.00320 0.00000 -0.02237 -0.02219 1.60365 A33 1.80072 -0.00395 0.00000 0.00093 0.00086 1.80158 A34 1.75650 0.00548 0.00000 -0.00263 -0.00273 1.75377 A35 2.17884 0.00432 0.00000 0.00562 0.00550 2.18434 A36 2.13007 -0.00421 0.00000 0.00979 0.01018 2.14025 A37 1.85442 -0.00263 0.00000 -0.00178 -0.00239 1.85202 A38 1.55414 0.00041 0.00000 0.01610 0.01517 1.56931 A39 2.02249 -0.01287 0.00000 -0.01181 -0.01204 2.01046 A40 1.40839 0.01095 0.00000 0.03547 0.03543 1.44382 A41 1.75131 0.00252 0.00000 -0.01113 -0.01099 1.74033 A42 2.14119 0.00308 0.00000 0.00038 0.00056 2.14175 A43 1.81445 0.00293 0.00000 0.00231 0.00173 1.81618 A44 2.22956 -0.00800 0.00000 -0.01167 -0.01134 2.21822 A45 1.75917 0.02487 0.00000 0.04296 0.04201 1.80118 A46 2.17547 0.03339 0.00000 0.04074 0.04146 2.21693 A47 1.93222 -0.01012 0.00000 0.00356 0.00212 1.93434 A48 2.17550 -0.02327 0.00000 -0.04430 -0.04358 2.13192 A49 2.15809 0.03317 0.00000 0.04109 0.04157 2.19967 A50 1.96935 -0.01327 0.00000 -0.00597 -0.00696 1.96239 A51 2.15517 -0.01996 0.00000 -0.03518 -0.03467 2.12050 D1 0.09468 -0.00102 0.00000 -0.03998 -0.04004 0.05465 D2 -2.95701 -0.00160 0.00000 -0.01165 -0.01144 -2.96844 D3 3.02690 0.00101 0.00000 -0.03932 -0.03931 2.98758 D4 -0.02479 0.00043 0.00000 -0.01099 -0.01072 -0.03551 D5 -0.25403 0.00292 0.00000 0.02119 0.02121 -0.23282 D6 -2.98725 0.00734 0.00000 0.00733 0.00718 -2.98007 D7 1.76186 -0.00449 0.00000 0.02060 0.02090 1.78277 D8 3.09394 0.00126 0.00000 0.01712 0.01714 3.11108 D9 0.36072 0.00568 0.00000 0.00325 0.00311 0.36383 D10 -1.17335 -0.00616 0.00000 0.01653 0.01684 -1.15652 D11 3.00308 0.00286 0.00000 0.01530 0.01543 3.01852 D12 -0.66808 -0.00354 0.00000 -0.00036 -0.00022 -0.66830 D13 1.18281 0.00652 0.00000 0.02173 0.02199 1.20479 D14 -0.05020 0.00248 0.00000 0.04172 0.04166 -0.00854 D15 2.56182 -0.00392 0.00000 0.02606 0.02600 2.58783 D16 -1.87048 0.00613 0.00000 0.04815 0.04821 -1.82227 D17 2.12647 -0.00318 0.00000 0.05186 0.05197 2.17844 D18 -2.05228 -0.00489 0.00000 0.04055 0.04041 -2.01187 D19 0.00971 -0.00421 0.00000 0.02170 0.02181 0.03151 D20 -0.58141 -0.00127 0.00000 0.03481 0.03483 -0.54658 D21 1.52303 -0.00298 0.00000 0.02350 0.02327 1.54630 D22 -2.69817 -0.00231 0.00000 0.00465 0.00467 -2.69350 D23 -2.61168 0.00399 0.00000 0.04785 0.04770 -2.56399 D24 -0.50725 0.00229 0.00000 0.03654 0.03613 -0.47111 D25 1.55474 0.00296 0.00000 0.01770 0.01754 1.57228 D26 -2.97746 -0.00021 0.00000 -0.01221 -0.01240 -2.98987 D27 1.09081 -0.00487 0.00000 -0.01089 -0.01115 1.07966 D28 -0.82307 -0.00269 0.00000 -0.00842 -0.00799 -0.83106 D29 -0.94701 0.00440 0.00000 -0.00723 -0.00744 -0.95445 D30 3.12126 -0.00026 0.00000 -0.00591 -0.00619 3.11507 D31 1.20738 0.00192 0.00000 -0.00345 -0.00302 1.20435 D32 1.19548 -0.00008 0.00000 -0.02042 -0.02074 1.17474 D33 -1.01944 -0.00474 0.00000 -0.01910 -0.01949 -1.03892 D34 -2.93332 -0.00256 0.00000 -0.01664 -0.01632 -2.94964 D35 0.99689 0.00139 0.00000 0.02760 0.02743 1.02432 D36 3.01426 0.00862 0.00000 0.03493 0.03497 3.04923 D37 -1.12276 0.00491 0.00000 0.02103 0.02107 -1.10169 D38 -2.66285 -0.00373 0.00000 0.01324 0.01302 -2.64983 D39 -0.64548 0.00351 0.00000 0.02057 0.02055 -0.62492 D40 1.50069 -0.00021 0.00000 0.00667 0.00666 1.50735 D41 -0.70004 -0.00654 0.00000 0.00683 0.00642 -0.69362 D42 1.31733 0.00069 0.00000 0.01416 0.01396 1.33129 D43 -2.81968 -0.00302 0.00000 0.00026 0.00006 -2.81962 D44 -0.97407 0.00710 0.00000 -0.01367 -0.01369 -0.98776 D45 -3.10189 -0.00007 0.00000 -0.02946 -0.02952 -3.13141 D46 0.96619 0.00710 0.00000 -0.02206 -0.02250 0.94369 D47 -3.08839 0.00385 0.00000 -0.01365 -0.01361 -3.10200 D48 1.06698 -0.00333 0.00000 -0.02945 -0.02945 1.03753 D49 -1.14813 0.00385 0.00000 -0.02205 -0.02243 -1.17055 D50 1.03690 0.00419 0.00000 -0.00978 -0.00984 1.02706 D51 -1.09092 -0.00299 0.00000 -0.02557 -0.02567 -1.11659 D52 2.97716 0.00418 0.00000 -0.01817 -0.01865 2.95851 D53 0.11719 -0.00328 0.00000 -0.06503 -0.06513 0.05206 D54 2.22396 -0.00130 0.00000 -0.06140 -0.06172 2.16224 D55 -2.00914 0.00475 0.00000 -0.04477 -0.04456 -2.05370 D56 -0.64812 0.00319 0.00000 -0.02929 -0.02903 -0.67715 D57 -2.77668 0.00278 0.00000 -0.01978 -0.01958 -2.79626 D58 1.40619 0.00154 0.00000 -0.01820 -0.01805 1.38814 D59 -2.79700 0.00358 0.00000 -0.04634 -0.04628 -2.84328 D60 1.35762 0.00317 0.00000 -0.03684 -0.03683 1.32080 D61 -0.74269 0.00193 0.00000 -0.03526 -0.03530 -0.77799 D62 1.40132 0.00344 0.00000 -0.03326 -0.03342 1.36791 D63 -0.72724 0.00303 0.00000 -0.02375 -0.02396 -0.75120 D64 -2.82755 0.00179 0.00000 -0.02217 -0.02243 -2.84999 D65 0.86310 -0.00141 0.00000 0.06465 0.06447 0.92757 D66 1.03740 -0.00011 0.00000 -0.05028 -0.05147 0.98592 D67 -2.68159 -0.00659 0.00000 -0.02044 -0.02147 -2.70307 D68 -0.07382 -0.00229 0.00000 0.00919 0.00946 -0.06435 D69 1.59485 0.00482 0.00000 0.04766 0.04782 1.64266 D70 -1.97693 -0.00151 0.00000 0.02616 0.02658 -1.95035 D71 -1.87849 -0.00512 0.00000 0.03493 0.03510 -1.84339 D72 -0.20983 0.00200 0.00000 0.07341 0.07345 -0.13637 D73 2.50158 -0.00433 0.00000 0.05190 0.05222 2.55380 D74 1.76596 0.00138 0.00000 0.00608 0.00603 1.77199 D75 -2.84856 0.00850 0.00000 0.04456 0.04438 -2.80418 D76 -0.13715 0.00217 0.00000 0.02305 0.02314 -0.11401 D77 -0.90555 -0.00583 0.00000 -0.07805 -0.07782 -0.98336 D78 2.23494 -0.01040 0.00000 -0.07779 -0.07737 2.15757 D79 0.84994 0.00045 0.00000 -0.10408 -0.10371 0.74623 D80 -2.29276 -0.00411 0.00000 -0.10382 -0.10326 -2.39602 D81 -2.77716 -0.00281 0.00000 -0.07758 -0.07708 -2.85424 D82 0.36333 -0.00737 0.00000 -0.07732 -0.07663 0.28670 D83 0.88695 0.01126 0.00000 0.04835 0.04824 0.93519 D84 -2.21932 0.01376 0.00000 0.05113 0.05097 -2.16835 D85 2.98433 -0.00074 0.00000 0.03191 0.03149 3.01582 D86 -0.12195 0.00177 0.00000 0.03469 0.03422 -0.08772 D87 -0.61722 -0.00353 0.00000 0.01328 0.01326 -0.60396 D88 2.55969 -0.00102 0.00000 0.01607 0.01599 2.57568 D89 -0.41246 0.00140 0.00000 0.08320 0.08423 -0.32824 D90 2.72803 -0.00312 0.00000 0.08353 0.08471 2.81274 D91 0.32825 -0.00078 0.00000 -0.07203 -0.07243 0.25582 D92 -2.77809 0.00048 0.00000 -0.07103 -0.07160 -2.84969 Item Value Threshold Converged? Maximum Force 0.079789 0.000450 NO RMS Force 0.015805 0.000300 NO Maximum Displacement 0.189238 0.001800 NO RMS Displacement 0.033336 0.001200 NO Predicted change in Energy=-2.509946D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717584 0.116983 0.110798 2 1 0 -2.244915 0.716740 -0.612747 3 6 0 -1.776697 -1.284873 0.083193 4 1 0 -2.305278 -1.826380 -0.683072 5 6 0 -1.149739 0.779595 1.283013 6 1 0 -1.113574 1.853473 1.213727 7 6 0 -1.219876 -2.017863 1.221814 8 1 0 -1.346520 -3.086094 1.292753 9 6 0 -0.213434 0.037692 2.242416 10 1 0 0.725251 0.561654 2.358577 11 1 0 -0.713272 -0.020932 3.185502 12 6 0 0.062496 -1.407143 1.792226 13 1 0 0.409606 -1.906733 2.686722 14 1 0 0.806069 -1.458921 1.008652 15 6 0 -2.789827 0.064092 2.470119 16 1 0 -2.487891 0.674612 3.319962 17 6 0 -2.654490 -1.381717 2.387487 18 1 0 -2.124217 -1.960773 3.127041 19 8 0 -4.235921 1.559672 1.136104 20 8 0 -4.083217 -2.973170 1.146183 21 8 0 -4.747541 -0.732682 1.274760 22 6 0 -3.953672 0.427843 1.578578 23 6 0 -3.863258 -1.820514 1.570398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077638 0.000000 3 C 1.403373 2.170257 0.000000 4 H 2.179971 2.544808 1.076935 0.000000 5 C 1.461366 2.190266 2.468739 3.462927 0.000000 6 H 2.143987 2.430659 3.401037 4.308053 1.076718 7 C 2.457568 3.448822 1.464167 2.200762 2.799007 8 H 3.434298 4.347365 2.211896 2.531793 3.870706 9 C 2.610087 3.569311 2.975771 4.050810 1.532169 10 H 3.349281 4.204129 3.853151 4.913088 2.172539 11 H 3.237510 4.161345 3.514647 4.556313 2.109695 12 C 2.884241 3.952078 2.513638 3.450973 2.551595 13 H 3.905860 4.981524 3.456153 4.328113 3.408565 14 H 3.107803 4.083006 2.749081 3.560539 2.985200 15 C 2.592084 3.197959 2.922936 3.708273 2.147336 16 H 3.347097 3.940433 3.849941 4.723620 2.439433 17 C 2.882223 3.684112 2.467726 3.122179 2.855768 18 H 3.685125 4.601050 3.137296 3.816780 3.443787 19 O 3.078088 2.780849 3.904849 4.301411 3.186631 20 O 4.027069 4.482034 3.049644 2.796850 4.765213 21 O 3.355202 3.453498 3.248179 3.315709 3.902721 22 C 2.692787 2.793783 3.147824 3.593575 2.841325 23 C 3.238556 3.717905 2.617715 2.739610 3.769131 6 7 8 9 10 6 H 0.000000 7 C 3.872804 0.000000 8 H 4.945688 1.078048 0.000000 9 C 2.272776 2.505965 3.455978 0.000000 10 H 2.522053 3.424859 4.328312 1.081276 0.000000 11 H 2.749824 2.846129 3.657693 1.068965 1.758568 12 C 3.514174 1.530629 2.248038 1.538297 2.153175 13 H 4.316125 2.193972 2.533381 2.089587 2.510029 14 H 3.833932 2.112418 2.713309 2.191213 2.431369 15 C 2.755037 2.890943 3.659644 2.586570 3.551870 16 H 2.777532 3.641360 4.422127 2.596136 3.355786 17 C 3.770754 1.954889 2.411250 2.827459 3.898740 18 H 4.385276 2.109735 2.288181 2.903019 3.882351 19 O 3.137100 4.680025 5.473236 4.440805 5.206122 20 O 5.667435 3.019446 2.742944 5.024166 6.089847 21 O 4.460677 3.754853 4.135917 4.699784 5.727252 22 C 3.198702 3.685431 4.384824 3.818675 4.745379 23 C 4.602843 2.673561 2.830680 4.150393 5.229758 11 12 13 14 15 11 H 0.000000 12 C 2.112964 0.000000 13 H 2.250751 1.081756 0.000000 14 H 3.019087 1.081467 1.781470 0.000000 15 C 2.197972 3.280216 3.763966 4.169643 0.000000 16 H 1.910793 3.629346 3.931898 4.554590 1.089097 17 C 2.501378 2.781545 3.123118 3.725938 1.454479 18 H 2.399410 2.621059 2.572365 3.650481 2.230396 19 O 4.371201 5.263922 6.000108 5.877909 2.471344 20 O 4.922505 4.478476 4.867854 5.120253 3.556772 21 O 4.520271 4.884580 5.474322 5.607212 2.428246 22 C 3.644694 4.420681 5.071136 5.151682 1.510528 23 C 3.971079 3.953686 4.417124 4.716877 2.348084 16 17 18 19 20 16 H 0.000000 17 C 2.264013 0.000000 18 H 2.667345 1.078627 0.000000 19 O 2.933969 3.566322 4.562528 0.000000 20 O 4.536154 2.472816 2.964191 4.535425 0.000000 21 O 3.356985 2.457697 3.438166 2.352843 2.340437 22 C 2.289503 2.369961 3.383804 1.247592 3.430836 23 C 3.343391 1.523581 2.338178 3.428287 1.247780 21 22 23 21 O 0.000000 22 C 1.438524 0.000000 23 C 1.432738 2.250189 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 0.615901 -0.758006 1.386254 2 1 0 0.023389 -1.332796 2.078965 3 6 0 0.574868 0.644723 1.375188 4 1 0 -0.005966 1.211840 2.082860 5 6 0 1.266868 -1.456888 0.280180 6 1 0 1.281921 -2.529045 0.378028 7 6 0 1.232157 1.341878 0.268061 8 1 0 1.126981 2.409465 0.161376 9 6 0 2.288040 -0.750997 -0.617856 10 1 0 3.225423 -1.289270 -0.644963 11 1 0 1.866779 -0.709971 -1.599457 12 6 0 2.547461 0.701199 -0.181752 13 1 0 2.972708 1.173781 -1.056983 14 1 0 3.226086 0.763505 0.657984 15 6 0 -0.261710 -0.751306 -1.052733 16 1 0 0.098991 -1.386713 -1.860373 17 6 0 -0.112754 0.694345 -0.994281 18 1 0 0.483685 1.248003 -1.702208 19 8 0 -1.831980 -2.194848 0.195458 20 8 0 -1.613959 2.334071 0.088538 21 8 0 -2.297818 0.099431 -0.039376 22 6 0 -1.498761 -1.078091 -0.249856 23 6 0 -1.377061 1.168471 -0.288569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570224 0.9144099 0.6695102 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7374823586 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.003607 0.006632 0.000150 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) = -0.795512127922E-03 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0000 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 0.026865121 -0.036603975 0.037740572 2 1 -0.003260381 0.007828784 -0.011893550 3 6 0.030925618 0.031729889 0.022200754 4 1 -0.007001807 -0.006169525 -0.010549200 5 6 -0.025054726 -0.064082428 -0.008306555 6 1 -0.002039885 0.014756282 0.010093464 7 6 -0.013868062 0.062025604 -0.010149215 8 1 -0.000167863 -0.015271565 -0.001984499 9 6 -0.010969048 -0.004376369 -0.062479982 10 1 0.022353358 0.014582881 0.000465541 11 1 -0.004885682 0.001709268 0.039049765 12 6 -0.050644315 0.016800511 -0.003613235 13 1 0.008203233 -0.020753986 0.017410864 14 1 0.020124953 0.000386007 -0.017089344 15 6 0.003758290 -0.000693401 -0.040057128 16 1 -0.008728237 0.002166767 0.001897272 17 6 -0.004219781 0.011687657 -0.029637516 18 1 -0.013904577 -0.009480791 0.021384070 19 8 -0.002824841 -0.059131481 0.013307414 20 8 -0.006391095 0.056401139 0.013990845 21 8 0.051828720 0.000984580 0.003954885 22 6 -0.007401644 0.039886876 0.010151614 23 6 -0.002697351 -0.044382724 0.004113163 ------------------------------------------------------------------- Cartesian Forces: Max 0.064082428 RMS 0.025122414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057725314 RMS 0.011931633 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 --- -0.04112 -0.02866 0.00069 0.00461 0.00640 Eigenvalues --- 0.00956 0.01094 0.01140 0.01513 0.01700 Eigenvalues --- 0.01748 0.01960 0.02185 0.02439 0.02989 Eigenvalues --- 0.03230 0.03277 0.03640 0.03773 0.03878 Eigenvalues --- 0.03940 0.04122 0.04222 0.04693 0.05184 Eigenvalues --- 0.05351 0.05845 0.06541 0.07006 0.07337 Eigenvalues --- 0.07760 0.08932 0.10258 0.10593 0.10813 Eigenvalues --- 0.11545 0.12494 0.14507 0.15346 0.20559 Eigenvalues --- 0.21383 0.25141 0.28206 0.29560 0.30346 Eigenvalues --- 0.30777 0.31408 0.33532 0.36830 0.38130 Eigenvalues --- 0.38871 0.39147 0.40112 0.40296 0.40901 Eigenvalues --- 0.41422 0.43331 0.44311 0.44729 0.48408 Eigenvalues --- 0.55138 0.94245 0.952001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 D80 D79 R15 1 0.37758 0.26648 -0.21583 -0.21508 -0.21283 D73 D19 D17 D18 D12 1 0.20208 0.19127 0.18923 0.18863 0.16597 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00084 -0.00084 -0.02579 -0.04112 2 R2 -0.06021 0.06021 -0.00217 -0.02866 3 R3 0.05241 -0.05241 0.00034 0.00069 4 R4 0.00076 -0.00076 -0.00311 0.00461 5 R5 0.05285 -0.05285 0.00422 0.00640 6 R6 0.00074 -0.00074 -0.00062 0.00956 7 R7 0.00480 -0.00480 -0.00121 0.01094 8 R8 -0.37758 0.37758 -0.00414 0.01140 9 R9 0.00088 -0.00088 0.00116 0.01513 10 R10 -0.00727 0.00727 0.00050 0.01700 11 R11 -0.26648 0.26648 -0.00152 0.01748 12 R12 0.00124 -0.00124 0.00037 0.01960 13 R13 0.00101 -0.00101 -0.00378 0.02185 14 R14 0.00518 -0.00518 -0.00153 0.02439 15 R15 0.21283 -0.21283 -0.00358 0.02989 16 R16 0.00129 -0.00129 -0.00154 0.03230 17 R17 0.00126 -0.00126 -0.00272 0.03277 18 R18 0.00179 -0.00179 -0.00256 0.03640 19 R19 0.05568 -0.05568 -0.00103 0.03773 20 R20 -0.00626 0.00626 -0.00462 0.03878 21 R21 0.00095 -0.00095 -0.00375 0.03940 22 R22 0.00093 -0.00093 -0.00237 0.04122 23 R23 -0.00119 0.00119 -0.00048 0.04222 24 R24 -0.00116 0.00116 -0.00328 0.04693 25 R25 0.00118 -0.00118 0.00038 0.05184 26 R26 -0.00045 0.00045 -0.00099 0.05351 27 A1 0.00742 -0.00742 0.00354 0.05845 28 A2 0.00583 -0.00583 -0.00657 0.06541 29 A3 -0.01571 0.01571 0.00155 0.07006 30 A4 0.00975 -0.00975 -0.00417 0.07337 31 A5 -0.01664 0.01664 0.00663 0.07760 32 A6 0.00622 -0.00622 0.00674 0.08932 33 A7 -0.02134 0.02134 0.00064 0.10258 34 A8 -0.01101 0.01101 -0.00196 0.10593 35 A9 0.05843 -0.05843 -0.00069 0.10813 36 A10 -0.01802 0.01802 -0.00163 0.11545 37 A11 -0.01632 0.01632 0.00534 0.12494 38 A12 0.08185 -0.08185 0.00434 0.14507 39 A13 -0.01753 0.01753 0.02050 0.15346 40 A14 -0.04595 0.04595 0.00100 0.20559 41 A15 0.09285 -0.09285 -0.00103 0.21383 42 A16 -0.01622 0.01622 -0.01171 0.25141 43 A17 0.02869 -0.02869 -0.01721 0.28206 44 A18 0.02611 -0.02611 -0.00754 0.29560 45 A19 0.01075 -0.01075 0.01129 0.30346 46 A20 -0.00668 0.00668 -0.01005 0.30777 47 A21 -0.00293 0.00293 -0.00665 0.31408 48 A22 -0.00118 0.00118 -0.00465 0.33532 49 A23 -0.00293 0.00293 -0.01644 0.36830 50 A24 0.00257 -0.00257 -0.00183 0.38130 51 A25 -0.09782 0.09782 0.01123 0.38871 52 A26 -0.00997 0.00997 0.02572 0.39147 53 A27 0.01432 -0.01432 0.00010 0.40112 54 A28 -0.00803 0.00803 0.01078 0.40296 55 A29 -0.00484 0.00484 -0.00132 0.40901 56 A30 0.00869 -0.00869 -0.00025 0.41422 57 A31 0.00046 -0.00046 0.00825 0.43331 58 A32 0.08301 -0.08301 -0.00505 0.44311 59 A33 0.02986 -0.02986 0.02546 0.44729 60 A34 0.03474 -0.03474 -0.00737 0.48408 61 A35 -0.03290 0.03290 -0.02194 0.55138 62 A36 -0.03757 0.03757 -0.01275 0.94245 63 A37 -0.00457 0.00457 -0.04059 0.95200 64 A38 -0.03415 0.03415 0.000001000.00000 65 A39 -0.01531 0.01531 0.000001000.00000 66 A40 0.10215 -0.10215 0.000001000.00000 67 A41 0.04719 -0.04719 0.000001000.00000 68 A42 -0.03259 0.03259 0.000001000.00000 69 A43 -0.01629 0.01629 0.000001000.00000 70 A44 -0.02264 0.02264 0.000001000.00000 71 A45 0.00214 -0.00214 0.000001000.00000 72 A46 0.00545 -0.00545 0.000001000.00000 73 A47 -0.00595 0.00595 0.000001000.00000 74 A48 0.00050 -0.00050 0.000001000.00000 75 A49 -0.00038 0.00038 0.000001000.00000 76 A50 0.00553 -0.00553 0.000001000.00000 77 A51 -0.00543 0.00543 0.000001000.00000 78 D1 0.06364 -0.06364 0.000001000.00000 79 D2 0.06984 -0.06984 0.000001000.00000 80 D3 0.05058 -0.05058 0.000001000.00000 81 D4 0.05678 -0.05678 0.000001000.00000 82 D5 -0.01795 0.01795 0.000001000.00000 83 D6 0.12047 -0.12047 0.000001000.00000 84 D7 -0.01144 0.01144 0.000001000.00000 85 D8 -0.00559 0.00559 0.000001000.00000 86 D9 0.13283 -0.13283 0.000001000.00000 87 D10 0.00092 -0.00092 0.000001000.00000 88 D11 -0.01362 0.01362 0.000001000.00000 89 D12 -0.16597 0.16597 0.000001000.00000 90 D13 -0.10033 0.10033 0.000001000.00000 91 D14 -0.00794 0.00794 0.000001000.00000 92 D15 -0.16028 0.16028 0.000001000.00000 93 D16 -0.09465 0.09465 0.000001000.00000 94 D17 -0.18923 0.18923 0.000001000.00000 95 D18 -0.18863 0.18863 0.000001000.00000 96 D19 -0.19127 0.19127 0.000001000.00000 97 D20 -0.04240 0.04240 0.000001000.00000 98 D21 -0.04180 0.04180 0.000001000.00000 99 D22 -0.04444 0.04444 0.000001000.00000 100 D23 -0.07011 0.07011 0.000001000.00000 101 D24 -0.06951 0.06951 0.000001000.00000 102 D25 -0.07215 0.07215 0.000001000.00000 103 D26 0.02063 -0.02063 0.000001000.00000 104 D27 0.02228 -0.02228 0.000001000.00000 105 D28 0.00787 -0.00787 0.000001000.00000 106 D29 0.02141 -0.02141 0.000001000.00000 107 D30 0.02306 -0.02306 0.000001000.00000 108 D31 0.00866 -0.00866 0.000001000.00000 109 D32 0.03707 -0.03707 0.000001000.00000 110 D33 0.03872 -0.03872 0.000001000.00000 111 D34 0.02431 -0.02431 0.000001000.00000 112 D35 0.09654 -0.09654 0.000001000.00000 113 D36 0.09269 -0.09269 0.000001000.00000 114 D37 0.09661 -0.09661 0.000001000.00000 115 D38 -0.05241 0.05241 0.000001000.00000 116 D39 -0.05627 0.05627 0.000001000.00000 117 D40 -0.05234 0.05234 0.000001000.00000 118 D41 -0.00719 0.00719 0.000001000.00000 119 D42 -0.01105 0.01105 0.000001000.00000 120 D43 -0.00712 0.00712 0.000001000.00000 121 D44 0.05517 -0.05517 0.000001000.00000 122 D45 0.04508 -0.04508 0.000001000.00000 123 D46 0.05748 -0.05748 0.000001000.00000 124 D47 0.04601 -0.04601 0.000001000.00000 125 D48 0.03592 -0.03592 0.000001000.00000 126 D49 0.04832 -0.04832 0.000001000.00000 127 D50 0.04000 -0.04000 0.000001000.00000 128 D51 0.02991 -0.02991 0.000001000.00000 129 D52 0.04231 -0.04231 0.000001000.00000 130 D53 0.06777 -0.06777 0.000001000.00000 131 D54 0.07606 -0.07606 0.000001000.00000 132 D55 0.07341 -0.07341 0.000001000.00000 133 D56 0.07321 -0.07321 0.000001000.00000 134 D57 0.06423 -0.06423 0.000001000.00000 135 D58 0.06204 -0.06204 0.000001000.00000 136 D59 0.06355 -0.06355 0.000001000.00000 137 D60 0.05457 -0.05457 0.000001000.00000 138 D61 0.05238 -0.05238 0.000001000.00000 139 D62 0.06506 -0.06506 0.000001000.00000 140 D63 0.05609 -0.05609 0.000001000.00000 141 D64 0.05390 -0.05390 0.000001000.00000 142 D65 -0.14579 0.14579 0.000001000.00000 143 D66 0.09027 -0.09027 0.000001000.00000 144 D67 -0.09075 0.09075 0.000001000.00000 145 D68 -0.04541 0.04541 0.000001000.00000 146 D69 0.05966 -0.05966 0.000001000.00000 147 D70 -0.08537 0.08537 0.000001000.00000 148 D71 -0.16211 0.16211 0.000001000.00000 149 D72 -0.05705 0.05705 0.000001000.00000 150 D73 -0.20208 0.20208 0.000001000.00000 151 D74 0.00182 -0.00182 0.000001000.00000 152 D75 0.10689 -0.10689 0.000001000.00000 153 D76 -0.03815 0.03815 0.000001000.00000 154 D77 0.10097 -0.10097 0.000001000.00000 155 D78 0.10172 -0.10172 0.000001000.00000 156 D79 0.21508 -0.21508 0.000001000.00000 157 D80 0.21583 -0.21583 0.000001000.00000 158 D81 0.05756 -0.05756 0.000001000.00000 159 D82 0.05831 -0.05831 0.000001000.00000 160 D83 0.00375 -0.00375 0.000001000.00000 161 D84 0.01211 -0.01211 0.000001000.00000 162 D85 -0.00028 0.00028 0.000001000.00000 163 D86 0.00809 -0.00809 0.000001000.00000 164 D87 -0.15730 0.15730 0.000001000.00000 165 D88 -0.14894 0.14894 0.000001000.00000 166 D89 -0.05287 0.05287 0.000001000.00000 167 D90 -0.05216 0.05216 0.000001000.00000 168 D91 0.02781 -0.02781 0.000001000.00000 169 D92 0.03563 -0.03563 0.000001000.00000 RFO step: Lambda0=1.242214296D-02 Lambda=-2.90441129D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.03758145 RMS(Int)= 0.00216562 Iteration 2 RMS(Cart)= 0.00224392 RMS(Int)= 0.00052891 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00052889 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03644 0.01394 0.00000 0.01217 0.01217 2.04861 R2 2.65199 -0.04203 0.00000 -0.04784 -0.04789 2.60410 R3 2.76158 -0.03360 0.00000 0.00982 0.00980 2.77138 R4 2.03511 0.01404 0.00000 0.01087 0.01087 2.04598 R5 2.76687 -0.02877 0.00000 0.01987 0.01984 2.78671 R6 2.03470 0.01400 0.00000 0.01140 0.01140 2.04611 R7 2.89538 -0.02549 0.00000 -0.01888 -0.01951 2.87587 R8 4.05788 -0.01049 0.00000 -0.01750 -0.01697 4.04090 R9 2.03722 0.01502 0.00000 0.01446 0.01446 2.05168 R10 2.89247 -0.01991 0.00000 -0.00176 -0.00139 2.89107 R11 3.69420 -0.00164 0.00000 -0.12153 -0.12147 3.57273 R12 2.04332 0.02652 0.00000 0.01825 0.01825 2.06156 R13 2.02005 0.03151 0.00000 0.02406 0.02346 2.04351 R14 2.90696 -0.01441 0.00000 -0.02240 -0.02195 2.88501 R15 3.61088 -0.00201 0.00000 -0.21528 -0.21501 3.39587 R16 2.04422 0.02661 0.00000 0.01972 0.01972 2.06395 R17 2.04368 0.02620 0.00000 0.01899 0.01899 2.06266 R18 2.05809 0.00293 0.00000 0.00458 0.00403 2.06213 R19 2.74857 -0.00799 0.00000 0.03606 0.03544 2.78401 R20 2.85448 -0.02420 0.00000 -0.02371 -0.02397 2.83051 R21 2.03831 0.01292 0.00000 0.01595 0.01595 2.05426 R22 2.87915 -0.02322 0.00000 -0.01640 -0.01628 2.86287 R23 2.35761 -0.05773 0.00000 -0.01584 -0.01584 2.34177 R24 2.35796 -0.05573 0.00000 -0.01606 -0.01606 2.34190 R25 2.71842 -0.03208 0.00000 -0.02395 -0.02385 2.69457 R26 2.70748 -0.03435 0.00000 -0.02685 -0.02661 2.68088 A1 2.12014 -0.00422 0.00000 0.00927 0.00917 2.12931 A2 2.06731 -0.00277 0.00000 -0.01306 -0.01314 2.05417 A3 2.07725 0.00731 0.00000 0.00567 0.00582 2.08306 A4 2.13761 -0.00088 0.00000 0.01488 0.01464 2.15225 A5 2.05869 -0.00040 0.00000 -0.01298 -0.01300 2.04569 A6 2.08089 0.00120 0.00000 -0.00528 -0.00552 2.07537 A7 1.99727 0.00312 0.00000 0.00618 0.00597 2.00323 A8 2.11786 0.00052 0.00000 0.01103 0.01099 2.12885 A9 1.56638 0.00291 0.00000 -0.00107 -0.00092 1.56546 A10 2.09752 -0.00555 0.00000 -0.00537 -0.00561 2.09191 A11 1.97529 -0.00652 0.00000 0.00140 0.00178 1.97707 A12 1.53002 0.00832 0.00000 -0.02688 -0.02737 1.50265 A13 2.09735 0.00149 0.00000 -0.00036 -0.00042 2.09693 A14 1.99180 -0.00507 0.00000 0.00020 -0.00024 1.99156 A15 1.59251 0.00670 0.00000 0.00714 0.00737 1.59988 A16 2.05926 -0.00124 0.00000 -0.00684 -0.00646 2.05279 A17 1.76909 -0.00387 0.00000 -0.00960 -0.00984 1.75925 A18 1.83670 0.00654 0.00000 0.01677 0.01679 1.85349 A19 1.94243 0.00174 0.00000 0.00506 0.00565 1.94808 A20 1.86842 0.00237 0.00000 0.01170 0.01035 1.87877 A21 1.96185 -0.00756 0.00000 -0.01726 -0.01777 1.94407 A22 1.91530 -0.00330 0.00000 -0.01782 -0.01790 1.89740 A23 1.90801 0.00469 0.00000 0.03404 0.03403 1.94204 A24 1.86560 0.00196 0.00000 -0.01793 -0.01656 1.84905 A25 2.06734 -0.01124 0.00000 -0.00503 -0.00672 2.06061 A26 1.91085 -0.00018 0.00000 -0.00728 -0.00744 1.90341 A27 1.97438 -0.00237 0.00000 -0.01416 -0.01403 1.96035 A28 1.86181 -0.00005 0.00000 0.01175 0.01178 1.87359 A29 1.82279 0.00573 0.00000 0.01801 0.01824 1.84103 A30 1.96096 -0.00184 0.00000 0.00290 0.00272 1.96368 A31 1.93520 -0.00136 0.00000 -0.01186 -0.01192 1.92327 A32 1.60365 0.00311 0.00000 -0.04181 -0.04135 1.56231 A33 1.80158 -0.00212 0.00000 -0.00532 -0.00539 1.79620 A34 1.75377 0.00500 0.00000 -0.00316 -0.00317 1.75060 A35 2.18434 0.00250 0.00000 0.01009 0.00900 2.19334 A36 2.14025 -0.00397 0.00000 0.01548 0.01579 2.15604 A37 1.85202 -0.00152 0.00000 0.00106 0.00014 1.85217 A38 1.56931 0.00027 0.00000 0.02495 0.02317 1.59248 A39 2.01046 -0.01013 0.00000 -0.00539 -0.00573 2.00473 A40 1.44382 0.01124 0.00000 0.02981 0.02973 1.47355 A41 1.74033 0.00318 0.00000 -0.00974 -0.00943 1.73090 A42 2.14175 0.00163 0.00000 0.00136 0.00144 2.14319 A43 1.81618 0.00181 0.00000 0.00109 0.00047 1.81665 A44 2.21822 -0.00703 0.00000 -0.01239 -0.01194 2.20627 A45 1.80118 0.01912 0.00000 0.03904 0.03714 1.83832 A46 2.21693 0.02581 0.00000 0.03507 0.03609 2.25302 A47 1.93434 -0.00780 0.00000 0.00421 0.00215 1.93648 A48 2.13192 -0.01801 0.00000 -0.03927 -0.03826 2.09365 A49 2.19967 0.02557 0.00000 0.03534 0.03606 2.23572 A50 1.96239 -0.01012 0.00000 -0.00555 -0.00702 1.95536 A51 2.12050 -0.01550 0.00000 -0.02964 -0.02890 2.09160 D1 0.05465 -0.00050 0.00000 -0.05653 -0.05662 -0.00197 D2 -2.96844 0.00018 0.00000 -0.02282 -0.02266 -2.99110 D3 2.98758 0.00099 0.00000 -0.04764 -0.04757 2.94001 D4 -0.03551 0.00166 0.00000 -0.01393 -0.01361 -0.04912 D5 -0.23282 0.00234 0.00000 0.03005 0.03002 -0.20280 D6 -2.98007 0.00866 0.00000 -0.00013 -0.00044 -2.98051 D7 1.78277 -0.00284 0.00000 0.03239 0.03282 1.81559 D8 3.11108 0.00113 0.00000 0.01883 0.01879 3.12987 D9 0.36383 0.00745 0.00000 -0.01136 -0.01167 0.35216 D10 -1.15652 -0.00405 0.00000 0.02116 0.02159 -1.13492 D11 3.01852 0.00236 0.00000 0.02567 0.02578 3.04429 D12 -0.66830 -0.00703 0.00000 0.01063 0.01078 -0.65752 D13 1.20479 0.00258 0.00000 0.03263 0.03289 1.23768 D14 -0.00854 0.00315 0.00000 0.05682 0.05674 0.04819 D15 2.58783 -0.00624 0.00000 0.04178 0.04174 2.62957 D16 -1.82227 0.00337 0.00000 0.06378 0.06385 -1.75842 D17 2.17844 -0.00569 0.00000 0.08039 0.08047 2.25891 D18 -2.01187 -0.00722 0.00000 0.06892 0.06840 -1.94347 D19 0.03151 -0.00757 0.00000 0.04479 0.04488 0.07639 D20 -0.54658 -0.00102 0.00000 0.04566 0.04571 -0.50087 D21 1.54630 -0.00256 0.00000 0.03419 0.03363 1.57993 D22 -2.69350 -0.00291 0.00000 0.01007 0.01011 -2.68339 D23 -2.56399 0.00277 0.00000 0.06206 0.06157 -2.50242 D24 -0.47111 0.00123 0.00000 0.05060 0.04950 -0.42161 D25 1.57228 0.00088 0.00000 0.02647 0.02597 1.59825 D26 -2.98987 0.00028 0.00000 -0.01812 -0.01847 -3.00834 D27 1.07966 -0.00287 0.00000 -0.01425 -0.01450 1.06516 D28 -0.83106 -0.00223 0.00000 -0.01290 -0.01218 -0.84324 D29 -0.95445 0.00376 0.00000 -0.01149 -0.01192 -0.96637 D30 3.11507 0.00061 0.00000 -0.00762 -0.00795 3.10712 D31 1.20435 0.00124 0.00000 -0.00627 -0.00563 1.19873 D32 1.17474 0.00016 0.00000 -0.03002 -0.03063 1.14411 D33 -1.03892 -0.00299 0.00000 -0.02616 -0.02666 -1.06558 D34 -2.94964 -0.00236 0.00000 -0.02481 -0.02434 -2.97398 D35 1.02432 0.00440 0.00000 0.02789 0.02760 1.05192 D36 3.04923 0.00997 0.00000 0.03703 0.03704 3.08627 D37 -1.10169 0.00675 0.00000 0.02149 0.02152 -1.08017 D38 -2.64983 -0.00382 0.00000 0.01529 0.01496 -2.63487 D39 -0.62492 0.00175 0.00000 0.02443 0.02441 -0.60052 D40 1.50735 -0.00147 0.00000 0.00889 0.00888 1.51622 D41 -0.69362 -0.00479 0.00000 0.01136 0.01085 -0.68277 D42 1.33129 0.00079 0.00000 0.02049 0.02029 1.35158 D43 -2.81962 -0.00243 0.00000 0.00495 0.00476 -2.81486 D44 -0.98776 0.00591 0.00000 -0.02363 -0.02367 -1.01143 D45 -3.13141 0.00026 0.00000 -0.03856 -0.03870 3.11307 D46 0.94369 0.00617 0.00000 -0.02983 -0.03043 0.91326 D47 -3.10200 0.00328 0.00000 -0.02362 -0.02358 -3.12558 D48 1.03753 -0.00237 0.00000 -0.03855 -0.03861 0.99892 D49 -1.17055 0.00354 0.00000 -0.02982 -0.03034 -1.20089 D50 1.02706 0.00369 0.00000 -0.01862 -0.01880 1.00826 D51 -1.11659 -0.00195 0.00000 -0.03355 -0.03383 -1.15042 D52 2.95851 0.00395 0.00000 -0.02481 -0.02556 2.93295 D53 0.05206 -0.00221 0.00000 -0.08299 -0.08339 -0.03133 D54 2.16224 -0.00058 0.00000 -0.08004 -0.08070 2.08153 D55 -2.05370 0.00435 0.00000 -0.05936 -0.05920 -2.11290 D56 -0.67715 0.00329 0.00000 -0.04471 -0.04427 -0.72142 D57 -2.79626 0.00291 0.00000 -0.03452 -0.03420 -2.83046 D58 1.38814 0.00196 0.00000 -0.03303 -0.03277 1.35536 D59 -2.84328 0.00291 0.00000 -0.06414 -0.06403 -2.90731 D60 1.32080 0.00253 0.00000 -0.05395 -0.05396 1.26684 D61 -0.77799 0.00157 0.00000 -0.05246 -0.05254 -0.83053 D62 1.36791 0.00320 0.00000 -0.05114 -0.05128 1.31663 D63 -0.75120 0.00282 0.00000 -0.04095 -0.04121 -0.79240 D64 -2.84999 0.00187 0.00000 -0.03945 -0.03978 -2.88977 D65 0.92757 -0.00265 0.00000 0.09675 0.09695 1.02452 D66 0.98592 0.00023 0.00000 -0.07780 -0.07919 0.90673 D67 -2.70307 -0.00743 0.00000 -0.01367 -0.01464 -2.71771 D68 -0.06435 -0.00243 0.00000 0.01791 0.01820 -0.04615 D69 1.64266 0.00604 0.00000 0.05403 0.05411 1.69678 D70 -1.95035 -0.00301 0.00000 0.03102 0.03140 -1.91895 D71 -1.84339 -0.00576 0.00000 0.07173 0.07197 -1.77142 D72 -0.13637 0.00272 0.00000 0.10786 0.10789 -0.02849 D73 2.55380 -0.00634 0.00000 0.08485 0.08518 2.63897 D74 1.77199 0.00176 0.00000 0.01287 0.01284 1.78483 D75 -2.80418 0.01024 0.00000 0.04899 0.04875 -2.75543 D76 -0.11401 0.00118 0.00000 0.02599 0.02604 -0.08797 D77 -0.98336 -0.00357 0.00000 -0.10648 -0.10636 -1.08972 D78 2.15757 -0.00644 0.00000 -0.09783 -0.09737 2.06020 D79 0.74623 0.00247 0.00000 -0.15523 -0.15484 0.59139 D80 -2.39602 -0.00040 0.00000 -0.14658 -0.14585 -2.54187 D81 -2.85424 -0.00265 0.00000 -0.09990 -0.09946 -2.95370 D82 0.28670 -0.00552 0.00000 -0.09125 -0.09047 0.19623 D83 0.93519 0.00963 0.00000 0.05727 0.05727 0.99246 D84 -2.16835 0.01147 0.00000 0.05389 0.05374 -2.11461 D85 3.01582 0.00047 0.00000 0.04807 0.04765 3.06347 D86 -0.08772 0.00231 0.00000 0.04468 0.04413 -0.04360 D87 -0.60396 -0.00591 0.00000 0.02878 0.02873 -0.57523 D88 2.57568 -0.00407 0.00000 0.02540 0.02520 2.60089 D89 -0.32824 0.00267 0.00000 0.10778 0.10894 -0.21929 D90 2.81274 -0.00001 0.00000 0.11596 0.11703 2.92976 D91 0.25582 -0.00233 0.00000 -0.09362 -0.09415 0.16167 D92 -2.84969 -0.00160 0.00000 -0.09841 -0.09891 -2.94860 Item Value Threshold Converged? Maximum Force 0.057725 0.000450 NO RMS Force 0.011932 0.000300 NO Maximum Displacement 0.184971 0.001800 NO RMS Displacement 0.037978 0.001200 NO Predicted change in Energy=-1.216744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.721895 0.090921 0.098733 2 1 0 -2.230451 0.702480 -0.637875 3 6 0 -1.806269 -1.284495 0.089785 4 1 0 -2.379216 -1.840374 -0.641612 5 6 0 -1.140666 0.767895 1.262629 6 1 0 -1.100426 1.847219 1.186512 7 6 0 -1.238760 -2.002392 1.246154 8 1 0 -1.358743 -3.077975 1.332606 9 6 0 -0.233206 0.043375 2.246298 10 1 0 0.692105 0.594418 2.420327 11 1 0 -0.767168 -0.042578 3.182717 12 6 0 0.050628 -1.386450 1.792650 13 1 0 0.415113 -1.907208 2.680821 14 1 0 0.796033 -1.432116 0.996603 15 6 0 -2.762306 0.065522 2.466588 16 1 0 -2.406495 0.685521 3.291080 17 6 0 -2.630849 -1.398917 2.374119 18 1 0 -2.130277 -1.994273 3.133521 19 8 0 -4.293271 1.556644 1.220575 20 8 0 -4.098318 -2.958617 1.124470 21 8 0 -4.649659 -0.724996 1.194902 22 6 0 -3.922841 0.434812 1.594627 23 6 0 -3.820563 -1.823855 1.537976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084077 0.000000 3 C 1.378030 2.158121 0.000000 4 H 2.170272 2.547204 1.082686 0.000000 5 C 1.466552 2.191763 2.455788 3.458786 0.000000 6 H 2.157329 2.432235 3.392441 4.309951 1.082752 7 C 2.435561 3.442288 1.474664 2.211458 2.772072 8 H 3.419975 4.351380 2.227433 2.543729 3.852684 9 C 2.613521 3.569574 2.981328 4.061267 1.521847 10 H 3.386843 4.231502 3.899181 4.973599 2.174721 11 H 3.231142 4.158512 3.491177 4.522859 2.117334 12 C 2.862485 3.933751 2.521550 3.469268 2.518195 13 H 3.902115 4.982291 3.469262 4.341808 3.404100 14 H 3.076650 4.048162 2.759726 3.596196 2.943063 15 C 2.586472 3.213452 2.895815 3.666074 2.138355 16 H 3.318630 3.932933 3.806510 4.674072 2.392430 17 C 2.867612 3.694360 2.431298 3.058240 2.855018 18 H 3.704694 4.637450 3.142149 3.786461 3.479819 19 O 3.165256 2.904937 3.941564 4.321004 3.250047 20 O 3.999901 4.471959 3.021051 2.706442 4.759589 21 O 3.230961 3.354002 3.101481 3.125982 3.813966 22 C 2.683305 2.814231 3.114553 3.544011 2.821642 23 C 3.184681 3.693934 2.538808 2.613112 3.738292 6 7 8 9 10 6 H 0.000000 7 C 3.852557 0.000000 8 H 4.934127 1.085702 0.000000 9 C 2.264745 2.489295 3.441583 0.000000 10 H 2.510972 3.442433 4.344604 1.090933 0.000000 11 H 2.768975 2.795272 3.603680 1.081381 1.765356 12 C 3.485533 1.529891 2.249272 1.526682 2.174697 13 H 4.315731 2.191489 2.516931 2.100929 2.530358 14 H 3.792975 2.127880 2.732180 2.190467 2.478836 15 C 2.752250 2.843751 3.624566 2.538773 3.494972 16 H 2.735793 3.573542 4.370046 2.495418 3.219913 17 C 3.780212 1.890608 2.349945 2.800936 3.875248 18 H 4.428148 2.087348 2.238967 2.921995 3.895614 19 O 3.206220 4.690141 5.486684 4.452664 5.217208 20 O 5.664562 3.017656 2.750062 5.020912 6.103397 21 O 4.383311 3.642608 4.047913 4.604442 5.637106 22 C 3.182370 3.642209 4.356941 3.767135 4.690947 23 C 4.582516 2.604369 2.770478 4.105776 5.195263 11 12 13 14 15 11 H 0.000000 12 C 2.099302 0.000000 13 H 2.264185 1.092193 0.000000 14 H 3.025476 1.091515 1.790923 0.000000 15 C 2.122522 3.236513 3.746138 4.131048 0.000000 16 H 1.797015 3.546239 3.880223 4.472717 1.091231 17 C 2.442702 2.743827 3.103274 3.693532 1.473233 18 H 2.381092 2.631299 2.586798 3.666842 2.255442 19 O 4.340611 5.278118 6.024904 5.906256 2.473832 20 O 4.882236 4.486863 4.888635 5.128472 3.568141 21 O 4.414842 4.784091 5.409019 5.494988 2.409191 22 C 3.564856 4.375462 5.048041 5.109875 1.497842 23 C 3.898889 3.904139 4.387937 4.664708 2.356263 16 17 18 19 20 16 H 0.000000 17 C 2.288238 0.000000 18 H 2.698595 1.087067 0.000000 19 O 2.933559 3.581850 4.576780 0.000000 20 O 4.564669 2.479466 2.973119 4.520490 0.000000 21 O 3.378653 2.433169 3.422951 2.309448 2.301739 22 C 2.289129 2.374745 3.388501 1.239209 3.430336 23 C 3.371932 1.514967 2.330638 3.428115 1.239282 21 22 23 21 O 0.000000 22 C 1.425903 0.000000 23 C 1.418658 2.261692 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 0.591964 -0.705265 1.413291 2 1 0 0.009289 -1.278239 2.125622 3 6 0 0.528427 0.670119 1.356281 4 1 0 -0.099821 1.263914 2.008140 5 6 0 1.265812 -1.438966 0.337007 6 1 0 1.282271 -2.514343 0.462091 7 6 0 1.209523 1.330358 0.227199 8 1 0 1.114540 2.402470 0.084713 9 6 0 2.269857 -0.768519 -0.589499 10 1 0 3.198497 -1.337281 -0.654860 11 1 0 1.824422 -0.717266 -1.573544 12 6 0 2.533474 0.676330 -0.172758 13 1 0 2.985030 1.153660 -1.045192 14 1 0 3.204223 0.748004 0.685358 15 6 0 -0.228878 -0.770996 -1.038593 16 1 0 0.190606 -1.430391 -1.800182 17 6 0 -0.083697 0.694463 -0.996573 18 1 0 0.492845 1.250350 -1.731626 19 8 0 -1.889443 -2.188630 0.124457 20 8 0 -1.634140 2.323975 0.046772 21 8 0 -2.211329 0.095930 0.020903 22 6 0 -1.469293 -1.088514 -0.261363 23 6 0 -1.337623 1.169144 -0.291255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2664445 0.9297767 0.6787818 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 473.7753217654 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.005660 0.004865 0.000857 Ang= 0.86 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) = -0.121965256075E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-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 0.024648907 -0.012204036 0.030436555 2 1 -0.001664717 0.005759588 -0.009062820 3 6 0.031617906 0.010343706 0.014995642 4 1 -0.003352468 -0.004891180 -0.009158127 5 6 -0.032465307 -0.054091440 -0.003186726 6 1 -0.002150881 0.010561749 0.008569960 7 6 -0.022388339 0.056000779 -0.003036155 8 1 0.002114830 -0.011363975 -0.004613331 9 6 -0.001498650 -0.000804025 -0.051318496 10 1 0.016852548 0.009716519 -0.000561924 11 1 0.002104123 0.002043230 0.032770216 12 6 -0.037880824 0.006383093 -0.004126459 13 1 0.006380125 -0.016136273 0.011658757 14 1 0.014431695 0.000625657 -0.012359156 15 6 0.009367429 -0.002635213 -0.040755665 16 1 -0.014954266 0.000738511 0.004262784 17 6 0.012496966 0.010380829 -0.027284918 18 1 -0.018095908 -0.004664701 0.020463431 19 8 0.000912893 -0.040788910 0.005521793 20 8 -0.003381460 0.038344944 0.008873683 21 8 0.032551987 0.000604682 0.005164257 22 6 -0.008322761 0.028217207 0.013749248 23 6 -0.007323827 -0.032140739 0.008997453 ------------------------------------------------------------------- Cartesian Forces: Max 0.056000779 RMS 0.020130130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038865021 RMS 0.008933251 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 --- -0.04854 -0.01703 0.00073 0.00501 0.00641 Eigenvalues --- 0.00955 0.01095 0.01125 0.01509 0.01697 Eigenvalues --- 0.01745 0.01956 0.02189 0.02438 0.02976 Eigenvalues --- 0.03233 0.03281 0.03642 0.03768 0.03871 Eigenvalues --- 0.03926 0.04117 0.04225 0.04687 0.05219 Eigenvalues --- 0.05346 0.05838 0.06507 0.07002 0.07338 Eigenvalues --- 0.07749 0.08910 0.10248 0.10583 0.10797 Eigenvalues --- 0.11531 0.12472 0.14498 0.15376 0.20489 Eigenvalues --- 0.21368 0.25127 0.28144 0.29535 0.30316 Eigenvalues --- 0.30787 0.31345 0.33484 0.36796 0.38122 Eigenvalues --- 0.38839 0.39136 0.40112 0.40300 0.40901 Eigenvalues --- 0.41422 0.43318 0.44308 0.44719 0.48397 Eigenvalues --- 0.55330 0.94240 0.952601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 D80 D79 D73 1 0.40160 0.29676 -0.20314 -0.20125 0.19703 D19 R15 D17 D18 D12 1 0.19344 -0.19090 0.18556 0.18503 0.17168 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00281 -0.00281 -0.03434 -0.04854 2 R2 -0.07011 0.07011 0.00072 -0.01703 3 R3 0.05705 -0.05705 0.00164 0.00073 4 R4 0.00254 -0.00254 -0.00150 0.00501 5 R5 0.05964 -0.05964 0.00405 0.00641 6 R6 0.00255 -0.00255 -0.00122 0.00955 7 R7 0.00142 -0.00142 -0.00032 0.01095 8 R8 -0.40160 0.40160 -0.00461 0.01125 9 R9 0.00314 -0.00314 0.00138 0.01509 10 R10 -0.00813 0.00813 0.00186 0.01697 11 R11 -0.29676 0.29676 -0.00105 0.01745 12 R12 0.00418 -0.00418 0.00032 0.01956 13 R13 0.00416 -0.00416 -0.00286 0.02189 14 R14 0.00180 -0.00180 -0.00128 0.02438 15 R15 0.19090 -0.19090 -0.00439 0.02976 16 R16 0.00444 -0.00444 -0.00018 0.03233 17 R17 0.00430 -0.00430 -0.00207 0.03281 18 R18 0.00543 -0.00543 -0.00390 0.03642 19 R19 0.06421 -0.06421 -0.00116 0.03768 20 R20 -0.00993 0.00993 -0.00404 0.03871 21 R21 0.00341 -0.00341 -0.00245 0.03926 22 R22 -0.00190 0.00190 -0.00322 0.04117 23 R23 -0.00384 0.00384 0.00029 0.04225 24 R24 -0.00382 0.00382 -0.00376 0.04687 25 R25 -0.00293 0.00293 -0.00154 0.05219 26 R26 -0.00559 0.00559 -0.00126 0.05346 27 A1 0.00890 -0.00890 0.00271 0.05838 28 A2 0.00237 -0.00237 -0.00761 0.06507 29 A3 -0.01484 0.01484 0.00217 0.07002 30 A4 0.01222 -0.01222 -0.00358 0.07338 31 A5 -0.01797 0.01797 0.00893 0.07749 32 A6 0.00358 -0.00358 0.00732 0.08910 33 A7 -0.02235 0.02235 0.00195 0.10248 34 A8 -0.00839 0.00839 -0.00224 0.10583 35 A9 0.06038 -0.06038 -0.00049 0.10797 36 A10 -0.01514 0.01514 -0.00287 0.11531 37 A11 -0.01942 0.01942 0.00431 0.12472 38 A12 0.08161 -0.08161 0.00273 0.14498 39 A13 -0.01810 0.01810 0.01412 0.15376 40 A14 -0.04887 0.04887 0.00049 0.20489 41 A15 0.09760 -0.09760 -0.00083 0.21368 42 A16 -0.01882 0.01882 -0.00865 0.25127 43 A17 0.02761 -0.02761 -0.01320 0.28144 44 A18 0.03033 -0.03033 -0.00414 0.29535 45 A19 0.01015 -0.01015 0.00450 0.30316 46 A20 -0.00445 0.00445 -0.00472 0.30787 47 A21 -0.00266 0.00266 -0.00304 0.31345 48 A22 -0.00212 0.00212 -0.00347 0.33484 49 A23 0.00169 -0.00169 -0.01355 0.36796 50 A24 -0.00362 0.00362 -0.00120 0.38122 51 A25 -0.10229 0.10229 0.00832 0.38839 52 A26 -0.01113 0.01113 0.01882 0.39136 53 A27 0.01333 -0.01333 0.00006 0.40112 54 A28 -0.00631 0.00631 0.00720 0.40300 55 A29 -0.00580 0.00580 -0.00133 0.40901 56 A30 0.01030 -0.01030 -0.00151 0.41422 57 A31 0.00017 -0.00017 0.00609 0.43318 58 A32 0.07925 -0.07925 -0.00443 0.44308 59 A33 0.03148 -0.03148 0.01800 0.44719 60 A34 0.03163 -0.03163 -0.00631 0.48397 61 A35 -0.02603 0.02603 -0.01551 0.55330 62 A36 -0.03391 0.03391 -0.00820 0.94240 63 A37 -0.00401 0.00401 -0.02723 0.95260 64 A38 -0.02956 0.02956 0.000001000.00000 65 A39 -0.01658 0.01658 0.000001000.00000 66 A40 0.11006 -0.11006 0.000001000.00000 67 A41 0.04661 -0.04661 0.000001000.00000 68 A42 -0.03410 0.03410 0.000001000.00000 69 A43 -0.01743 0.01743 0.000001000.00000 70 A44 -0.02648 0.02648 0.000001000.00000 71 A45 0.00877 -0.00877 0.000001000.00000 72 A46 0.01030 -0.01030 0.000001000.00000 73 A47 -0.00374 0.00374 0.000001000.00000 74 A48 -0.00657 0.00657 0.000001000.00000 75 A49 0.00453 -0.00453 0.000001000.00000 76 A50 0.00633 -0.00633 0.000001000.00000 77 A51 -0.01111 0.01111 0.000001000.00000 78 D1 0.06282 -0.06282 0.000001000.00000 79 D2 0.07929 -0.07929 0.000001000.00000 80 D3 0.04188 -0.04188 0.000001000.00000 81 D4 0.05835 -0.05835 0.000001000.00000 82 D5 -0.02043 0.02043 0.000001000.00000 83 D6 0.11837 -0.11837 0.000001000.00000 84 D7 -0.01629 0.01629 0.000001000.00000 85 D8 -0.00124 0.00124 0.000001000.00000 86 D9 0.13756 -0.13756 0.000001000.00000 87 D10 0.00290 -0.00290 0.000001000.00000 88 D11 -0.01165 0.01165 0.000001000.00000 89 D12 -0.17168 0.17168 0.000001000.00000 90 D13 -0.09982 0.09982 0.000001000.00000 91 D14 0.00317 -0.00317 0.000001000.00000 92 D15 -0.15686 0.15686 0.000001000.00000 93 D16 -0.08500 0.08500 0.000001000.00000 94 D17 -0.18556 0.18556 0.000001000.00000 95 D18 -0.18503 0.18503 0.000001000.00000 96 D19 -0.19344 0.19344 0.000001000.00000 97 D20 -0.03858 0.03858 0.000001000.00000 98 D21 -0.03805 0.03805 0.000001000.00000 99 D22 -0.04646 0.04646 0.000001000.00000 100 D23 -0.06203 0.06203 0.000001000.00000 101 D24 -0.06150 0.06150 0.000001000.00000 102 D25 -0.06991 0.06991 0.000001000.00000 103 D26 0.01880 -0.01880 0.000001000.00000 104 D27 0.01866 -0.01866 0.000001000.00000 105 D28 0.00462 -0.00462 0.000001000.00000 106 D29 0.01886 -0.01886 0.000001000.00000 107 D30 0.01872 -0.01872 0.000001000.00000 108 D31 0.00467 -0.00467 0.000001000.00000 109 D32 0.03629 -0.03629 0.000001000.00000 110 D33 0.03615 -0.03615 0.000001000.00000 111 D34 0.02211 -0.02211 0.000001000.00000 112 D35 0.10510 -0.10510 0.000001000.00000 113 D36 0.09880 -0.09880 0.000001000.00000 114 D37 0.10298 -0.10298 0.000001000.00000 115 D38 -0.05004 0.05004 0.000001000.00000 116 D39 -0.05634 0.05634 0.000001000.00000 117 D40 -0.05216 0.05216 0.000001000.00000 118 D41 -0.00492 0.00492 0.000001000.00000 119 D42 -0.01121 0.01121 0.000001000.00000 120 D43 -0.00703 0.00703 0.000001000.00000 121 D44 0.05160 -0.05160 0.000001000.00000 122 D45 0.03879 -0.03879 0.000001000.00000 123 D46 0.05159 -0.05159 0.000001000.00000 124 D47 0.04265 -0.04265 0.000001000.00000 125 D48 0.02983 -0.02983 0.000001000.00000 126 D49 0.04264 -0.04264 0.000001000.00000 127 D50 0.03808 -0.03808 0.000001000.00000 128 D51 0.02527 -0.02527 0.000001000.00000 129 D52 0.03807 -0.03807 0.000001000.00000 130 D53 0.06271 -0.06271 0.000001000.00000 131 D54 0.07108 -0.07108 0.000001000.00000 132 D55 0.06996 -0.06996 0.000001000.00000 133 D56 0.06934 -0.06934 0.000001000.00000 134 D57 0.06276 -0.06276 0.000001000.00000 135 D58 0.06049 -0.06049 0.000001000.00000 136 D59 0.05676 -0.05676 0.000001000.00000 137 D60 0.05017 -0.05017 0.000001000.00000 138 D61 0.04790 -0.04790 0.000001000.00000 139 D62 0.06055 -0.06055 0.000001000.00000 140 D63 0.05397 -0.05397 0.000001000.00000 141 D64 0.05170 -0.05170 0.000001000.00000 142 D65 -0.14034 0.14034 0.000001000.00000 143 D66 0.08234 -0.08234 0.000001000.00000 144 D67 -0.09799 0.09799 0.000001000.00000 145 D68 -0.04251 0.04251 0.000001000.00000 146 D69 0.07123 -0.07123 0.000001000.00000 147 D70 -0.08070 0.08070 0.000001000.00000 148 D71 -0.15884 0.15884 0.000001000.00000 149 D72 -0.04510 0.04510 0.000001000.00000 150 D73 -0.19703 0.19703 0.000001000.00000 151 D74 0.00196 -0.00196 0.000001000.00000 152 D75 0.11571 -0.11571 0.000001000.00000 153 D76 -0.03623 0.03623 0.000001000.00000 154 D77 0.09099 -0.09099 0.000001000.00000 155 D78 0.09289 -0.09289 0.000001000.00000 156 D79 0.20125 -0.20125 0.000001000.00000 157 D80 0.20314 -0.20314 0.000001000.00000 158 D81 0.04690 -0.04690 0.000001000.00000 159 D82 0.04880 -0.04880 0.000001000.00000 160 D83 0.01092 -0.01092 0.000001000.00000 161 D84 0.01993 -0.01993 0.000001000.00000 162 D85 0.00487 -0.00487 0.000001000.00000 163 D86 0.01388 -0.01388 0.000001000.00000 164 D87 -0.15709 0.15709 0.000001000.00000 165 D88 -0.14808 0.14808 0.000001000.00000 166 D89 -0.04125 0.04125 0.000001000.00000 167 D90 -0.03964 0.03964 0.000001000.00000 168 D91 0.01661 -0.01661 0.000001000.00000 169 D92 0.02447 -0.02447 0.000001000.00000 RFO step: Lambda0=1.777947326D-02 Lambda=-1.71438419D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.358 Iteration 1 RMS(Cart)= 0.02398429 RMS(Int)= 0.00094635 Iteration 2 RMS(Cart)= 0.00150114 RMS(Int)= 0.00017471 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00017471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04861 0.01019 0.00000 0.00497 0.00497 2.05358 R2 2.60410 -0.02244 0.00000 0.03732 0.03730 2.64140 R3 2.77138 -0.03151 0.00000 -0.05901 -0.05897 2.71241 R4 2.04598 0.01047 0.00000 0.00502 0.00502 2.05100 R5 2.78671 -0.02561 0.00000 -0.06127 -0.06131 2.72540 R6 2.04611 0.00985 0.00000 0.00596 0.00596 2.05207 R7 2.87587 -0.01812 0.00000 -0.01254 -0.01278 2.86310 R8 4.04090 -0.00919 0.00000 0.13937 0.13963 4.18054 R9 2.05168 0.01066 0.00000 0.00337 0.00337 2.05505 R10 2.89107 -0.01589 0.00000 -0.01437 -0.01445 2.87662 R11 3.57273 0.00068 0.00000 0.21234 0.21219 3.78492 R12 2.06156 0.01911 0.00000 0.00780 0.00780 2.06936 R13 2.04351 0.02425 0.00000 0.01192 0.01179 2.05530 R14 2.88501 -0.00977 0.00000 -0.00188 -0.00192 2.88309 R15 3.39587 0.00260 0.00000 0.06512 0.06528 3.46115 R16 2.06395 0.01930 0.00000 0.00652 0.00652 2.07046 R17 2.06266 0.01884 0.00000 0.00894 0.00894 2.07160 R18 2.06213 0.00222 0.00000 -0.00035 -0.00024 2.06188 R19 2.78401 -0.00855 0.00000 -0.05297 -0.05286 2.73115 R20 2.83051 -0.01736 0.00000 -0.00325 -0.00328 2.82724 R21 2.05426 0.00852 0.00000 -0.00098 -0.00098 2.05328 R22 2.86287 -0.01451 0.00000 -0.01298 -0.01292 2.84995 R23 2.34177 -0.03887 0.00000 -0.00835 -0.00835 2.33342 R24 2.34190 -0.03731 0.00000 -0.00779 -0.00779 2.33412 R25 2.69457 -0.02109 0.00000 -0.00883 -0.00891 2.68566 R26 2.68088 -0.02314 0.00000 -0.00678 -0.00680 2.67407 A1 2.12931 -0.00283 0.00000 -0.01399 -0.01392 2.11539 A2 2.05417 -0.00126 0.00000 0.01052 0.01060 2.06476 A3 2.08306 0.00433 0.00000 0.00377 0.00362 2.08668 A4 2.15225 -0.00064 0.00000 -0.01590 -0.01584 2.13641 A5 2.04569 -0.00108 0.00000 0.00655 0.00632 2.05201 A6 2.07537 0.00149 0.00000 0.01073 0.01083 2.08620 A7 2.00323 0.00157 0.00000 0.01871 0.01855 2.02178 A8 2.12885 0.00096 0.00000 0.00342 0.00330 2.13214 A9 1.56546 0.00454 0.00000 -0.00544 -0.00522 1.56023 A10 2.09191 -0.00486 0.00000 -0.01011 -0.01043 2.08148 A11 1.97707 -0.00543 0.00000 -0.02737 -0.02738 1.94969 A12 1.50265 0.00724 0.00000 -0.00041 -0.00065 1.50200 A13 2.09693 0.00082 0.00000 0.00735 0.00681 2.10374 A14 1.99156 -0.00517 0.00000 0.01929 0.01869 2.01025 A15 1.59988 0.00802 0.00000 -0.02111 -0.02093 1.57895 A16 2.05279 -0.00204 0.00000 0.00415 0.00354 2.05633 A17 1.75925 -0.00186 0.00000 -0.01154 -0.01140 1.74786 A18 1.85349 0.00581 0.00000 -0.02245 -0.02239 1.83110 A19 1.94808 0.00145 0.00000 -0.00777 -0.00768 1.94040 A20 1.87877 0.00194 0.00000 0.00816 0.00794 1.88671 A21 1.94407 -0.00574 0.00000 0.00372 0.00351 1.94758 A22 1.89740 -0.00267 0.00000 -0.00459 -0.00451 1.89288 A23 1.94204 0.00426 0.00000 -0.00649 -0.00646 1.93558 A24 1.84905 0.00068 0.00000 0.00814 0.00824 1.85729 A25 2.06061 -0.01006 0.00000 0.00875 0.00864 2.06925 A26 1.90341 -0.00038 0.00000 0.01262 0.01221 1.91563 A27 1.96035 -0.00133 0.00000 -0.00262 -0.00277 1.95759 A28 1.87359 -0.00056 0.00000 -0.00436 -0.00420 1.86940 A29 1.84103 0.00423 0.00000 0.01548 0.01560 1.85663 A30 1.96368 -0.00080 0.00000 -0.01473 -0.01464 1.94905 A31 1.92327 -0.00118 0.00000 -0.00636 -0.00638 1.91690 A32 1.56231 0.00245 0.00000 -0.01891 -0.01886 1.54344 A33 1.79620 -0.00078 0.00000 -0.00301 -0.00279 1.79341 A34 1.75060 0.00481 0.00000 0.00615 0.00589 1.75648 A35 2.19334 0.00125 0.00000 0.00921 0.00903 2.20237 A36 2.15604 -0.00406 0.00000 -0.00547 -0.00548 2.15056 A37 1.85217 -0.00003 0.00000 0.00383 0.00385 1.85602 A38 1.59248 0.00056 0.00000 0.01469 0.01484 1.60733 A39 2.00473 -0.00811 0.00000 -0.01233 -0.01234 1.99239 A40 1.47355 0.01081 0.00000 -0.02230 -0.02221 1.45134 A41 1.73090 0.00468 0.00000 -0.01002 -0.01004 1.72085 A42 2.14319 0.00051 0.00000 0.01824 0.01790 2.16109 A43 1.81665 0.00099 0.00000 0.01528 0.01522 1.83187 A44 2.20627 -0.00659 0.00000 -0.01194 -0.01257 2.19371 A45 1.83832 0.01285 0.00000 0.00379 0.00377 1.84209 A46 2.25302 0.01875 0.00000 0.02095 0.02093 2.27395 A47 1.93648 -0.00572 0.00000 -0.00778 -0.00787 1.92862 A48 2.09365 -0.01303 0.00000 -0.01305 -0.01307 2.08058 A49 2.23572 0.01849 0.00000 0.02294 0.02290 2.25863 A50 1.95536 -0.00729 0.00000 -0.01293 -0.01286 1.94251 A51 2.09160 -0.01123 0.00000 -0.01000 -0.01003 2.08156 D1 -0.00197 0.00013 0.00000 -0.00776 -0.00785 -0.00982 D2 -2.99110 0.00183 0.00000 -0.01942 -0.01929 -3.01039 D3 2.94001 0.00140 0.00000 -0.00468 -0.00484 2.93518 D4 -0.04912 0.00310 0.00000 -0.01634 -0.01628 -0.06540 D5 -0.20280 0.00161 0.00000 0.01598 0.01617 -0.18663 D6 -2.98051 0.00950 0.00000 -0.01757 -0.01773 -2.99824 D7 1.81559 -0.00183 0.00000 -0.01347 -0.01347 1.80212 D8 3.12987 0.00061 0.00000 0.01579 0.01601 -3.13730 D9 0.35216 0.00850 0.00000 -0.01776 -0.01789 0.33427 D10 -1.13492 -0.00283 0.00000 -0.01366 -0.01363 -1.14856 D11 3.04429 0.00201 0.00000 -0.00837 -0.00859 3.03570 D12 -0.65752 -0.01018 0.00000 0.04823 0.04837 -0.60914 D13 1.23768 -0.00080 0.00000 0.01662 0.01635 1.25404 D14 0.04819 0.00381 0.00000 -0.01709 -0.01727 0.03092 D15 2.62957 -0.00838 0.00000 0.03951 0.03969 2.66926 D16 -1.75842 0.00100 0.00000 0.00790 0.00767 -1.75075 D17 2.25891 -0.00807 0.00000 0.00046 0.00038 2.25929 D18 -1.94347 -0.00925 0.00000 -0.00456 -0.00467 -1.94814 D19 0.07639 -0.01041 0.00000 0.01205 0.01198 0.08837 D20 -0.50087 -0.00116 0.00000 -0.04071 -0.04059 -0.54146 D21 1.57993 -0.00235 0.00000 -0.04573 -0.04563 1.53430 D22 -2.68339 -0.00350 0.00000 -0.02912 -0.02898 -2.71237 D23 -2.50242 0.00175 0.00000 -0.00658 -0.00655 -2.50897 D24 -0.42161 0.00057 0.00000 -0.01160 -0.01160 -0.43321 D25 1.59825 -0.00059 0.00000 0.00501 0.00505 1.60330 D26 -3.00834 0.00048 0.00000 0.00832 0.00824 -3.00010 D27 1.06516 -0.00138 0.00000 0.00452 0.00440 1.06956 D28 -0.84324 -0.00261 0.00000 -0.00062 -0.00073 -0.84397 D29 -0.96637 0.00324 0.00000 0.02062 0.02064 -0.94573 D30 3.10712 0.00139 0.00000 0.01682 0.01680 3.12392 D31 1.19873 0.00015 0.00000 0.01169 0.01167 1.21040 D32 1.14411 0.00025 0.00000 0.00441 0.00445 1.14856 D33 -1.06558 -0.00161 0.00000 0.00060 0.00061 -1.06498 D34 -2.97398 -0.00284 0.00000 -0.00453 -0.00452 -2.97850 D35 1.05192 0.00671 0.00000 -0.05184 -0.05213 0.99979 D36 3.08627 0.01089 0.00000 -0.02634 -0.02664 3.05963 D37 -1.08017 0.00823 0.00000 -0.03878 -0.03899 -1.11917 D38 -2.63487 -0.00414 0.00000 0.00416 0.00414 -2.63073 D39 -0.60052 0.00004 0.00000 0.02966 0.02963 -0.57089 D40 1.51622 -0.00262 0.00000 0.01722 0.01727 1.53350 D41 -0.68277 -0.00357 0.00000 -0.02329 -0.02318 -0.70595 D42 1.35158 0.00062 0.00000 0.00221 0.00231 1.35389 D43 -2.81486 -0.00204 0.00000 -0.01023 -0.01004 -2.82491 D44 -1.01143 0.00524 0.00000 0.00264 0.00261 -1.00882 D45 3.11307 0.00090 0.00000 -0.00443 -0.00458 3.10850 D46 0.91326 0.00619 0.00000 0.01050 0.01047 0.92373 D47 -3.12558 0.00274 0.00000 0.00188 0.00191 -3.12368 D48 0.99892 -0.00160 0.00000 -0.00520 -0.00528 0.99364 D49 -1.20089 0.00369 0.00000 0.00973 0.00976 -1.19113 D50 1.00826 0.00347 0.00000 0.01203 0.01206 1.02032 D51 -1.15042 -0.00086 0.00000 0.00496 0.00487 -1.14555 D52 2.93295 0.00443 0.00000 0.01989 0.01991 2.95286 D53 -0.03133 -0.00079 0.00000 0.03015 0.03015 -0.00119 D54 2.08153 0.00057 0.00000 0.02295 0.02295 2.10448 D55 -2.11290 0.00456 0.00000 0.01742 0.01751 -2.09539 D56 -0.72142 0.00346 0.00000 0.02072 0.02084 -0.70058 D57 -2.83046 0.00283 0.00000 0.00836 0.00834 -2.82212 D58 1.35536 0.00201 0.00000 0.01447 0.01448 1.36984 D59 -2.90731 0.00266 0.00000 0.03302 0.03311 -2.87420 D60 1.26684 0.00204 0.00000 0.02065 0.02061 1.28745 D61 -0.83053 0.00122 0.00000 0.02676 0.02675 -0.80378 D62 1.31663 0.00320 0.00000 0.03712 0.03709 1.35373 D63 -0.79240 0.00257 0.00000 0.02476 0.02459 -0.76781 D64 -2.88977 0.00175 0.00000 0.03087 0.03073 -2.85904 D65 1.02452 -0.00341 0.00000 -0.00503 -0.00515 1.01937 D66 0.90673 0.00068 0.00000 0.00685 0.00647 0.91321 D67 -2.71771 -0.00733 0.00000 0.02895 0.02862 -2.68909 D68 -0.04615 -0.00233 0.00000 -0.00368 -0.00356 -0.04971 D69 1.69678 0.00634 0.00000 -0.03165 -0.03194 1.66484 D70 -1.91895 -0.00508 0.00000 0.00450 0.00483 -1.91412 D71 -1.77142 -0.00529 0.00000 0.01961 0.01968 -1.75173 D72 -0.02849 0.00338 0.00000 -0.00836 -0.00869 -0.03718 D73 2.63897 -0.00804 0.00000 0.02779 0.02807 2.66705 D74 1.78483 0.00262 0.00000 0.00313 0.00304 1.78787 D75 -2.75543 0.01128 0.00000 -0.02484 -0.02533 -2.78076 D76 -0.08797 -0.00014 0.00000 0.01131 0.01143 -0.07653 D77 -1.08972 -0.00132 0.00000 0.00344 0.00363 -1.08610 D78 2.06020 -0.00225 0.00000 -0.01339 -0.01325 2.04695 D79 0.59139 0.00395 0.00000 -0.01693 -0.01683 0.57456 D80 -2.54187 0.00302 0.00000 -0.03376 -0.03371 -2.57558 D81 -2.95370 -0.00219 0.00000 0.00342 0.00343 -2.95027 D82 0.19623 -0.00312 0.00000 -0.01341 -0.01345 0.18278 D83 0.99246 0.00829 0.00000 0.00511 0.00530 0.99775 D84 -2.11461 0.00943 0.00000 0.00511 0.00522 -2.10939 D85 3.06347 0.00160 0.00000 -0.00704 -0.00702 3.05645 D86 -0.04360 0.00274 0.00000 -0.00704 -0.00709 -0.05069 D87 -0.57523 -0.00766 0.00000 0.04233 0.04200 -0.53324 D88 2.60089 -0.00652 0.00000 0.04233 0.04192 2.64281 D89 -0.21929 0.00299 0.00000 0.00888 0.00889 -0.21040 D90 2.92976 0.00199 0.00000 -0.00638 -0.00605 2.92372 D91 0.16167 -0.00321 0.00000 -0.00044 -0.00052 0.16116 D92 -2.94860 -0.00284 0.00000 -0.00118 -0.00133 -2.94992 Item Value Threshold Converged? Maximum Force 0.038865 0.000450 NO RMS Force 0.008933 0.000300 NO Maximum Displacement 0.091446 0.001800 NO RMS Displacement 0.025006 0.001200 NO Predicted change in Energy=-6.701644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688578 0.100873 0.106564 2 1 0 -2.205525 0.703849 -0.635138 3 6 0 -1.776017 -1.294104 0.094420 4 1 0 -2.363924 -1.833685 -0.641235 5 6 0 -1.112475 0.764363 1.241509 6 1 0 -1.078466 1.848470 1.189046 7 6 0 -1.198995 -2.008827 1.206269 8 1 0 -1.324657 -3.085275 1.296209 9 6 0 -0.220311 0.042473 2.230651 10 1 0 0.712024 0.592261 2.396898 11 1 0 -0.752112 -0.027527 3.176802 12 6 0 0.063858 -1.389891 1.788802 13 1 0 0.413233 -1.924283 2.679192 14 1 0 0.831640 -1.427685 1.007242 15 6 0 -2.801972 0.057773 2.482622 16 1 0 -2.433211 0.690349 3.291551 17 6 0 -2.679240 -1.379894 2.399958 18 1 0 -2.164830 -1.986519 3.140211 19 8 0 -4.338892 1.540212 1.220701 20 8 0 -4.133317 -2.949914 1.140592 21 8 0 -4.675621 -0.727764 1.209880 22 6 0 -3.959717 0.432180 1.612111 23 6 0 -3.850395 -1.822874 1.559348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086708 0.000000 3 C 1.397768 2.169919 0.000000 4 H 2.181240 2.542480 1.085343 0.000000 5 C 1.435345 2.172608 2.448140 3.443937 0.000000 6 H 2.144318 2.430651 3.400081 4.308200 1.085908 7 C 2.428967 3.429649 1.442218 2.191120 2.774763 8 H 3.420415 4.343212 2.203705 2.529870 3.855869 9 C 2.582822 3.548414 2.961444 4.045093 1.515085 10 H 3.354100 4.209250 3.879450 4.957511 2.166411 11 H 3.212448 4.144660 3.486213 4.520791 2.121865 12 C 2.850147 3.925472 2.503048 3.463547 2.514776 13 H 3.890666 4.974913 3.445430 4.329670 3.409330 14 H 3.082079 4.057736 2.766038 3.618555 2.939309 15 C 2.624339 3.239381 2.929789 3.678040 2.212246 16 H 3.323568 3.933308 3.819897 4.673580 2.439774 17 C 2.904090 3.711899 2.477636 3.090987 2.897343 18 H 3.713090 4.636054 3.147612 3.789766 3.504265 19 O 3.215146 2.948711 3.983741 4.330183 3.318456 20 O 4.043918 4.496619 3.064808 2.748023 4.788688 21 O 3.290346 3.399262 3.157958 3.161271 3.863089 22 C 2.744906 2.863760 3.170487 3.571871 2.890412 23 C 3.238030 3.729034 2.593965 2.655613 3.780347 6 7 8 9 10 6 H 0.000000 7 C 3.859218 0.000000 8 H 4.941046 1.087484 0.000000 9 C 2.254550 2.492993 3.446096 0.000000 10 H 2.498564 3.440239 4.345556 1.095058 0.000000 11 H 2.752643 2.829886 3.635144 1.087619 1.770899 12 C 3.485913 1.522242 2.246097 1.525664 2.172286 13 H 4.321963 2.185389 2.506154 2.114402 2.549894 14 H 3.796676 2.121513 2.735092 2.182818 2.454715 15 C 2.801858 2.910231 3.669985 2.593974 3.555446 16 H 2.756285 3.627292 4.411987 2.538145 3.271473 17 C 3.801463 2.002892 2.441615 2.845721 3.923019 18 H 4.437834 2.161820 2.305103 2.953856 3.934325 19 O 3.275119 4.738654 5.521454 4.497326 5.271984 20 O 5.688493 3.082241 2.816223 5.045219 6.132100 21 O 4.424584 3.705141 4.098081 4.635195 5.672583 22 C 3.238282 3.707399 4.406339 3.810200 4.739903 23 C 4.615136 2.681262 2.835886 4.136143 5.229726 11 12 13 14 15 11 H 0.000000 12 C 2.109120 0.000000 13 H 2.281081 1.095642 0.000000 14 H 3.029142 1.096246 1.793625 0.000000 15 C 2.165892 3.284828 3.782160 4.193622 0.000000 16 H 1.831559 3.580644 3.913251 4.512581 1.091102 17 C 2.479155 2.810373 3.152416 3.777330 1.445262 18 H 2.415525 2.673821 2.619698 3.720307 2.239979 19 O 4.375972 5.319065 6.059094 5.965600 2.480362 20 O 4.911115 4.524392 4.908190 5.194783 3.552422 21 O 4.444439 4.820396 5.430191 5.555257 2.397394 22 C 3.598377 4.420443 5.080775 5.175139 1.496109 23 C 3.929222 3.944806 4.409406 4.731010 2.342746 16 17 18 19 20 16 H 0.000000 17 C 2.267460 0.000000 18 H 2.694542 1.086549 0.000000 19 O 2.939780 3.559791 4.566060 0.000000 20 O 4.557247 2.483003 2.966741 4.495544 0.000000 21 O 3.372358 2.413937 3.408037 2.292863 2.288416 22 C 2.284161 2.354556 3.377398 1.234792 3.419214 23 C 3.365298 1.508131 2.316687 3.415210 1.235161 21 22 23 21 O 0.000000 22 C 1.421189 0.000000 23 C 1.415059 2.258318 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 0.656458 -0.719889 1.400496 2 1 0 0.076637 -1.283599 2.126426 3 6 0 0.591832 0.675410 1.348348 4 1 0 -0.039097 1.253830 2.015677 5 6 0 1.302706 -1.438926 0.339570 6 1 0 1.314558 -2.520182 0.439274 7 6 0 1.260482 1.334177 0.253393 8 1 0 1.159843 2.407446 0.109909 9 6 0 2.276766 -0.772102 -0.610186 10 1 0 3.209380 -1.341212 -0.684337 11 1 0 1.816767 -0.735141 -1.595046 12 6 0 2.551935 0.673734 -0.208328 13 1 0 2.974367 1.164901 -1.091922 14 1 0 3.261090 0.734214 0.625456 15 6 0 -0.279478 -0.762674 -1.050901 16 1 0 0.136712 -1.434107 -1.803543 17 6 0 -0.138958 0.675388 -1.019061 18 1 0 0.438289 1.242841 -1.743885 19 8 0 -1.929197 -2.168828 0.154649 20 8 0 -1.654558 2.317395 0.063565 21 8 0 -2.227635 0.101962 0.046634 22 6 0 -1.503861 -1.083767 -0.253326 23 6 0 -1.360786 1.169776 -0.286137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2688510 0.9054325 0.6683329 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 472.1340091425 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000056 -0.007833 0.001306 Ang= 0.91 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) = -0.174107386673E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 0.020593809 -0.010652190 0.029223420 2 1 -0.001857831 0.004148851 -0.008138745 3 6 0.026668684 0.009929683 0.017587200 4 1 -0.004471284 -0.003364972 -0.007310963 5 6 -0.017879706 -0.042335634 -0.013703656 6 1 -0.002547017 0.008988477 0.008526926 7 6 -0.004452123 0.040954224 -0.016521502 8 1 0.000243905 -0.008679279 -0.001549812 9 6 -0.004482695 -0.001657334 -0.041427928 10 1 0.014668087 0.008436072 -0.000680286 11 1 0.001810344 0.002448771 0.027511164 12 6 -0.034360935 0.006033855 -0.002346977 13 1 0.005248284 -0.013602571 0.010315333 14 1 0.012960180 0.000028717 -0.010450154 15 6 -0.002298191 -0.013574527 -0.025200977 16 1 -0.009669582 0.001905115 0.000323382 17 6 -0.004955881 0.020163307 -0.009915016 18 1 -0.011471072 -0.005083129 0.012805821 19 8 -0.000018384 -0.031611346 0.005261274 20 8 -0.003274893 0.029761362 0.007377075 21 8 0.025374021 -0.000019194 0.002906964 22 6 -0.003456621 0.025067291 0.010109272 23 6 -0.002371099 -0.027285551 0.005298185 ------------------------------------------------------------------- Cartesian Forces: Max 0.042335634 RMS 0.016027288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030028326 RMS 0.007342793 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 --- -0.03642 -0.01876 0.00142 0.00501 0.00624 Eigenvalues --- 0.00970 0.01094 0.01130 0.01507 0.01734 Eigenvalues --- 0.01747 0.01959 0.02184 0.02438 0.03031 Eigenvalues --- 0.03237 0.03277 0.03671 0.03767 0.03880 Eigenvalues --- 0.03919 0.04152 0.04240 0.04745 0.05291 Eigenvalues --- 0.05353 0.05853 0.06577 0.07012 0.07347 Eigenvalues --- 0.07931 0.09065 0.10263 0.10584 0.10803 Eigenvalues --- 0.11554 0.12475 0.14495 0.15383 0.20497 Eigenvalues --- 0.21394 0.25178 0.28344 0.29561 0.30326 Eigenvalues --- 0.30886 0.31379 0.33504 0.37070 0.38241 Eigenvalues --- 0.38855 0.39123 0.40113 0.40309 0.40913 Eigenvalues --- 0.41461 0.43321 0.44307 0.44705 0.48401 Eigenvalues --- 0.55312 0.94259 0.954541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 D79 D80 D19 1 0.40041 0.28680 -0.19875 -0.19838 0.19708 D73 R15 D18 D17 D12 1 0.19691 -0.19600 0.19044 0.18861 0.17232 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00433 -0.00433 -0.01699 -0.03642 2 R2 -0.07121 0.07121 0.00421 -0.01876 3 R3 0.05256 -0.05256 0.00083 0.00142 4 R4 0.00398 -0.00398 -0.00188 0.00501 5 R5 0.05447 -0.05447 0.00283 0.00624 6 R6 0.00413 -0.00413 -0.00048 0.00970 7 R7 -0.00114 0.00114 -0.00040 0.01094 8 R8 -0.40041 0.40041 -0.00372 0.01130 9 R9 0.00454 -0.00454 -0.00119 0.01507 10 R10 -0.00997 0.00997 0.00125 0.01734 11 R11 -0.28680 0.28680 -0.00119 0.01747 12 R12 0.00650 -0.00650 0.00010 0.01959 13 R13 0.00754 -0.00754 -0.00218 0.02184 14 R14 0.00098 -0.00098 -0.00094 0.02438 15 R15 0.19600 -0.19600 -0.00308 0.03031 16 R16 0.00665 -0.00665 -0.00010 0.03237 17 R17 0.00681 -0.00681 -0.00186 0.03277 18 R18 0.00437 -0.00437 -0.00302 0.03671 19 R19 0.06156 -0.06156 -0.00094 0.03767 20 R20 -0.01205 0.01205 -0.00304 0.03880 21 R21 0.00429 -0.00429 -0.00160 0.03919 22 R22 -0.00507 0.00507 -0.00285 0.04152 23 R23 -0.00612 0.00612 0.00104 0.04240 24 R24 -0.00603 0.00603 -0.00295 0.04745 25 R25 -0.00553 0.00553 -0.00085 0.05291 26 R26 -0.00839 0.00839 0.00128 0.05353 27 A1 0.00697 -0.00697 -0.00144 0.05853 28 A2 0.00135 -0.00135 -0.00626 0.06577 29 A3 -0.01267 0.01267 0.00193 0.07012 30 A4 0.01124 -0.01124 -0.00243 0.07347 31 A5 -0.01748 0.01748 0.00863 0.07931 32 A6 0.00379 -0.00379 0.00812 0.09065 33 A7 -0.02087 0.02087 0.00260 0.10263 34 A8 -0.00602 0.00602 -0.00228 0.10584 35 A9 0.06075 -0.06075 -0.00047 0.10803 36 A10 -0.01367 0.01367 -0.00311 0.11554 37 A11 -0.02386 0.02386 0.00398 0.12475 38 A12 0.08356 -0.08356 0.00230 0.14495 39 A13 -0.01402 0.01402 0.01182 0.15383 40 A14 -0.04410 0.04410 0.00072 0.20497 41 A15 0.09714 -0.09714 -0.00153 0.21394 42 A16 -0.01693 0.01693 -0.00670 0.25178 43 A17 0.02567 -0.02567 -0.01091 0.28344 44 A18 0.02862 -0.02862 -0.00253 0.29561 45 A19 0.01021 -0.01021 0.00227 0.30326 46 A20 -0.00347 0.00347 -0.00364 0.30886 47 A21 -0.00274 0.00274 -0.00245 0.31379 48 A22 -0.00463 0.00463 -0.00376 0.33504 49 A23 0.00222 -0.00222 -0.01091 0.37070 50 A24 -0.00247 0.00247 -0.00195 0.38241 51 A25 -0.10743 0.10743 0.00803 0.38855 52 A26 -0.00860 0.00860 0.01618 0.39123 53 A27 0.01329 -0.01329 0.00009 0.40113 54 A28 -0.00735 0.00735 0.00584 0.40309 55 A29 -0.00582 0.00582 -0.00125 0.40913 56 A30 0.00915 -0.00915 -0.00197 0.41461 57 A31 -0.00015 0.00015 0.00541 0.43321 58 A32 0.07794 -0.07794 -0.00401 0.44307 59 A33 0.03215 -0.03215 0.01564 0.44705 60 A34 0.03188 -0.03188 -0.00561 0.48401 61 A35 -0.02391 0.02391 -0.01435 0.55312 62 A36 -0.03300 0.03300 -0.00518 0.94259 63 A37 -0.00398 0.00398 -0.02162 0.95454 64 A38 -0.02911 0.02911 0.000001000.00000 65 A39 -0.01917 0.01917 0.000001000.00000 66 A40 0.11109 -0.11109 0.000001000.00000 67 A41 0.04658 -0.04658 0.000001000.00000 68 A42 -0.02992 0.02992 0.000001000.00000 69 A43 -0.01567 0.01567 0.000001000.00000 70 A44 -0.02464 0.02464 0.000001000.00000 71 A45 0.01160 -0.01160 0.000001000.00000 72 A46 0.01555 -0.01555 0.000001000.00000 73 A47 -0.00453 0.00453 0.000001000.00000 74 A48 -0.01103 0.01103 0.000001000.00000 75 A49 0.01013 -0.01013 0.000001000.00000 76 A50 0.00416 -0.00416 0.000001000.00000 77 A51 -0.01454 0.01454 0.000001000.00000 78 D1 0.06416 -0.06416 0.000001000.00000 79 D2 0.08397 -0.08397 0.000001000.00000 80 D3 0.03839 -0.03839 0.000001000.00000 81 D4 0.05821 -0.05821 0.000001000.00000 82 D5 -0.02236 0.02236 0.000001000.00000 83 D6 0.11600 -0.11600 0.000001000.00000 84 D7 -0.02166 0.02166 0.000001000.00000 85 D8 0.00197 -0.00197 0.000001000.00000 86 D9 0.14033 -0.14033 0.000001000.00000 87 D10 0.00267 -0.00267 0.000001000.00000 88 D11 -0.01220 0.01220 0.000001000.00000 89 D12 -0.17232 0.17232 0.000001000.00000 90 D13 -0.09909 0.09909 0.000001000.00000 91 D14 0.00633 -0.00633 0.000001000.00000 92 D15 -0.15379 0.15379 0.000001000.00000 93 D16 -0.08056 0.08056 0.000001000.00000 94 D17 -0.18861 0.18861 0.000001000.00000 95 D18 -0.19044 0.19044 0.000001000.00000 96 D19 -0.19708 0.19708 0.000001000.00000 97 D20 -0.04446 0.04446 0.000001000.00000 98 D21 -0.04629 0.04629 0.000001000.00000 99 D22 -0.05293 0.05293 0.000001000.00000 100 D23 -0.06300 0.06300 0.000001000.00000 101 D24 -0.06482 0.06482 0.000001000.00000 102 D25 -0.07147 0.07147 0.000001000.00000 103 D26 0.01997 -0.01997 0.000001000.00000 104 D27 0.01991 -0.01991 0.000001000.00000 105 D28 0.00533 -0.00533 0.000001000.00000 106 D29 0.01941 -0.01941 0.000001000.00000 107 D30 0.01935 -0.01935 0.000001000.00000 108 D31 0.00477 -0.00477 0.000001000.00000 109 D32 0.03606 -0.03606 0.000001000.00000 110 D33 0.03599 -0.03599 0.000001000.00000 111 D34 0.02141 -0.02141 0.000001000.00000 112 D35 0.10480 -0.10480 0.000001000.00000 113 D36 0.10023 -0.10023 0.000001000.00000 114 D37 0.10318 -0.10318 0.000001000.00000 115 D38 -0.04957 0.04957 0.000001000.00000 116 D39 -0.05414 0.05414 0.000001000.00000 117 D40 -0.05119 0.05119 0.000001000.00000 118 D41 -0.00724 0.00724 0.000001000.00000 119 D42 -0.01181 0.01181 0.000001000.00000 120 D43 -0.00886 0.00886 0.000001000.00000 121 D44 0.05136 -0.05136 0.000001000.00000 122 D45 0.03640 -0.03640 0.000001000.00000 123 D46 0.05207 -0.05207 0.000001000.00000 124 D47 0.04188 -0.04188 0.000001000.00000 125 D48 0.02692 -0.02692 0.000001000.00000 126 D49 0.04258 -0.04258 0.000001000.00000 127 D50 0.03857 -0.03857 0.000001000.00000 128 D51 0.02361 -0.02361 0.000001000.00000 129 D52 0.03927 -0.03927 0.000001000.00000 130 D53 0.06455 -0.06455 0.000001000.00000 131 D54 0.07213 -0.07213 0.000001000.00000 132 D55 0.07095 -0.07095 0.000001000.00000 133 D56 0.07323 -0.07323 0.000001000.00000 134 D57 0.06559 -0.06559 0.000001000.00000 135 D58 0.06423 -0.06423 0.000001000.00000 136 D59 0.06029 -0.06029 0.000001000.00000 137 D60 0.05265 -0.05265 0.000001000.00000 138 D61 0.05129 -0.05129 0.000001000.00000 139 D62 0.06609 -0.06609 0.000001000.00000 140 D63 0.05846 -0.05846 0.000001000.00000 141 D64 0.05710 -0.05710 0.000001000.00000 142 D65 -0.14023 0.14023 0.000001000.00000 143 D66 0.08473 -0.08473 0.000001000.00000 144 D67 -0.09630 0.09630 0.000001000.00000 145 D68 -0.04214 0.04214 0.000001000.00000 146 D69 0.07419 -0.07419 0.000001000.00000 147 D70 -0.08017 0.08017 0.000001000.00000 148 D71 -0.15889 0.15889 0.000001000.00000 149 D72 -0.04256 0.04256 0.000001000.00000 150 D73 -0.19691 0.19691 0.000001000.00000 151 D74 0.00307 -0.00307 0.000001000.00000 152 D75 0.11940 -0.11940 0.000001000.00000 153 D76 -0.03495 0.03495 0.000001000.00000 154 D77 0.09028 -0.09028 0.000001000.00000 155 D78 0.08991 -0.08991 0.000001000.00000 156 D79 0.19875 -0.19875 0.000001000.00000 157 D80 0.19838 -0.19838 0.000001000.00000 158 D81 0.04511 -0.04511 0.000001000.00000 159 D82 0.04474 -0.04474 0.000001000.00000 160 D83 0.01364 -0.01364 0.000001000.00000 161 D84 0.02307 -0.02307 0.000001000.00000 162 D85 0.00582 -0.00582 0.000001000.00000 163 D86 0.01526 -0.01526 0.000001000.00000 164 D87 -0.15400 0.15400 0.000001000.00000 165 D88 -0.14456 0.14456 0.000001000.00000 166 D89 -0.03667 0.03667 0.000001000.00000 167 D90 -0.03684 0.03684 0.000001000.00000 168 D91 0.01344 -0.01344 0.000001000.00000 169 D92 0.02130 -0.02130 0.000001000.00000 RFO step: Lambda0=6.694036756D-03 Lambda=-2.02774906D-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)= 0.02017190 RMS(Int)= 0.00218873 Iteration 2 RMS(Cart)= 0.00350834 RMS(Int)= 0.00024466 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00024465 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05358 0.00874 0.00000 0.00524 0.00524 2.05882 R2 2.64140 -0.01982 0.00000 0.02262 0.02267 2.66407 R3 2.71241 -0.02913 0.00000 -0.04848 -0.04845 2.66396 R4 2.05100 0.00905 0.00000 0.00575 0.00575 2.05675 R5 2.72540 -0.02450 0.00000 -0.05626 -0.05622 2.66917 R6 2.05207 0.00848 0.00000 0.00549 0.00549 2.05756 R7 2.86310 -0.01541 0.00000 -0.01024 -0.01045 2.85265 R8 4.18054 -0.00035 0.00000 0.11055 0.11092 4.29146 R9 2.05505 0.00843 0.00000 0.00170 0.00170 2.05675 R10 2.87662 -0.01515 0.00000 -0.01793 -0.01798 2.85864 R11 3.78492 0.01097 0.00000 0.23022 0.22986 4.01477 R12 2.06936 0.01662 0.00000 0.00828 0.00828 2.07764 R13 2.05530 0.02161 0.00000 0.01175 0.01170 2.06700 R14 2.88309 -0.00792 0.00000 0.00053 0.00056 2.88364 R15 3.46115 0.00290 0.00000 0.07256 0.07271 3.53385 R16 2.07046 0.01669 0.00000 0.00678 0.00678 2.07724 R17 2.07160 0.01653 0.00000 0.00965 0.00965 2.08126 R18 2.06188 0.00117 0.00000 -0.00044 -0.00044 2.06145 R19 2.73115 -0.01195 0.00000 -0.05309 -0.05300 2.67815 R20 2.82724 -0.01431 0.00000 -0.00024 -0.00027 2.82697 R21 2.05328 0.00613 0.00000 -0.00330 -0.00330 2.04998 R22 2.84995 -0.01195 0.00000 -0.01453 -0.01441 2.83555 R23 2.33342 -0.03003 0.00000 -0.00591 -0.00591 2.32751 R24 2.33412 -0.02891 0.00000 -0.00520 -0.00520 2.32892 R25 2.68566 -0.01550 0.00000 -0.00310 -0.00329 2.68237 R26 2.67407 -0.01779 0.00000 -0.00049 -0.00056 2.67351 A1 2.11539 -0.00313 0.00000 -0.01217 -0.01209 2.10330 A2 2.06476 -0.00049 0.00000 0.00892 0.00899 2.07375 A3 2.08668 0.00383 0.00000 0.00315 0.00301 2.08970 A4 2.13641 -0.00166 0.00000 -0.01590 -0.01588 2.12053 A5 2.05201 0.00014 0.00000 0.01070 0.01053 2.06254 A6 2.08620 0.00139 0.00000 0.00700 0.00705 2.09325 A7 2.02178 0.00213 0.00000 0.01880 0.01871 2.04049 A8 2.13214 0.00087 0.00000 -0.00033 -0.00051 2.13163 A9 1.56023 0.00301 0.00000 -0.00370 -0.00344 1.55679 A10 2.08148 -0.00416 0.00000 -0.00901 -0.00922 2.07226 A11 1.94969 -0.00499 0.00000 -0.02898 -0.02904 1.92065 A12 1.50200 0.00547 0.00000 0.00258 0.00243 1.50443 A13 2.10374 0.00146 0.00000 0.00728 0.00624 2.10998 A14 2.01025 -0.00308 0.00000 0.02051 0.01952 2.02976 A15 1.57895 0.00466 0.00000 -0.02813 -0.02793 1.55102 A16 2.05633 -0.00165 0.00000 0.00868 0.00765 2.06399 A17 1.74786 -0.00208 0.00000 -0.01802 -0.01777 1.73008 A18 1.83110 0.00435 0.00000 -0.02692 -0.02677 1.80433 A19 1.94040 0.00110 0.00000 -0.00718 -0.00707 1.93334 A20 1.88671 0.00173 0.00000 0.00548 0.00522 1.89193 A21 1.94758 -0.00486 0.00000 0.00599 0.00572 1.95331 A22 1.89288 -0.00214 0.00000 -0.00360 -0.00358 1.88931 A23 1.93558 0.00313 0.00000 -0.01112 -0.01108 1.92449 A24 1.85729 0.00105 0.00000 0.01148 0.01163 1.86892 A25 2.06925 -0.00745 0.00000 0.00453 0.00440 2.07365 A26 1.91563 -0.00046 0.00000 0.01169 0.01130 1.92693 A27 1.95759 -0.00096 0.00000 -0.00110 -0.00119 1.95640 A28 1.86940 -0.00064 0.00000 -0.00409 -0.00394 1.86545 A29 1.85663 0.00370 0.00000 0.01281 0.01286 1.86948 A30 1.94905 -0.00061 0.00000 -0.01367 -0.01353 1.93551 A31 1.91690 -0.00107 0.00000 -0.00593 -0.00595 1.91095 A32 1.54344 0.00120 0.00000 -0.01184 -0.01183 1.53161 A33 1.79341 -0.00059 0.00000 0.00281 0.00295 1.79636 A34 1.75648 0.00304 0.00000 0.00006 -0.00019 1.75629 A35 2.20237 0.00135 0.00000 0.00671 0.00659 2.20896 A36 2.15056 -0.00377 0.00000 -0.00722 -0.00724 2.14331 A37 1.85602 0.00087 0.00000 0.00452 0.00462 1.86064 A38 1.60733 0.00117 0.00000 0.00966 0.00973 1.61706 A39 1.99239 -0.00703 0.00000 -0.01594 -0.01600 1.97638 A40 1.45134 0.00760 0.00000 -0.02713 -0.02692 1.42441 A41 1.72085 0.00261 0.00000 -0.02010 -0.02006 1.70079 A42 2.16109 0.00124 0.00000 0.02123 0.02057 2.18167 A43 1.83187 0.00200 0.00000 0.01696 0.01668 1.84855 A44 2.19371 -0.00570 0.00000 -0.00981 -0.01103 2.18268 A45 1.84209 0.00938 0.00000 0.00135 0.00124 1.84333 A46 2.27395 0.01549 0.00000 0.01750 0.01749 2.29144 A47 1.92862 -0.00514 0.00000 -0.00911 -0.00920 1.91942 A48 2.08058 -0.01037 0.00000 -0.00851 -0.00851 2.07207 A49 2.25863 0.01534 0.00000 0.02066 0.02057 2.27919 A50 1.94251 -0.00648 0.00000 -0.01295 -0.01278 1.92973 A51 2.08156 -0.00887 0.00000 -0.00772 -0.00780 2.07377 D1 -0.00982 -0.00054 0.00000 -0.00817 -0.00828 -0.01810 D2 -3.01039 0.00037 0.00000 -0.02361 -0.02354 -3.03393 D3 2.93518 0.00067 0.00000 -0.00775 -0.00779 2.92739 D4 -0.06540 0.00159 0.00000 -0.02320 -0.02305 -0.08845 D5 -0.18663 0.00156 0.00000 0.01390 0.01402 -0.17261 D6 -2.99824 0.00625 0.00000 -0.01621 -0.01630 -3.01454 D7 1.80212 -0.00206 0.00000 -0.01695 -0.01704 1.78508 D8 -3.13730 0.00070 0.00000 0.01585 0.01590 -3.12141 D9 0.33427 0.00539 0.00000 -0.01426 -0.01443 0.31985 D10 -1.14856 -0.00293 0.00000 -0.01500 -0.01516 -1.16372 D11 3.03570 0.00098 0.00000 -0.02196 -0.02206 3.01365 D12 -0.60914 -0.00630 0.00000 0.05596 0.05625 -0.55289 D13 1.25404 0.00039 0.00000 0.01514 0.01490 1.26894 D14 0.03092 0.00213 0.00000 -0.03500 -0.03514 -0.00422 D15 2.66926 -0.00516 0.00000 0.04291 0.04317 2.71242 D16 -1.75075 0.00153 0.00000 0.00209 0.00182 -1.74893 D17 2.25929 -0.00534 0.00000 -0.00640 -0.00657 2.25272 D18 -1.94814 -0.00623 0.00000 -0.01161 -0.01185 -1.96000 D19 0.08837 -0.00665 0.00000 0.00904 0.00889 0.09726 D20 -0.54146 -0.00167 0.00000 -0.04260 -0.04253 -0.58399 D21 1.53430 -0.00256 0.00000 -0.04782 -0.04781 1.48649 D22 -2.71237 -0.00298 0.00000 -0.02717 -0.02707 -2.73944 D23 -2.50897 0.00161 0.00000 -0.00912 -0.00906 -2.51803 D24 -0.43321 0.00072 0.00000 -0.01433 -0.01434 -0.44756 D25 1.60330 0.00029 0.00000 0.00632 0.00640 1.60970 D26 -3.00010 0.00039 0.00000 0.00817 0.00796 -2.99214 D27 1.06956 -0.00124 0.00000 0.00396 0.00384 1.07339 D28 -0.84397 -0.00293 0.00000 -0.00165 -0.00185 -0.84582 D29 -0.94573 0.00307 0.00000 0.02139 0.02133 -0.92440 D30 3.12392 0.00144 0.00000 0.01717 0.01721 3.14113 D31 1.21040 -0.00025 0.00000 0.01156 0.01152 1.22191 D32 1.14856 0.00009 0.00000 0.00832 0.00831 1.15687 D33 -1.06498 -0.00154 0.00000 0.00411 0.00419 -1.06079 D34 -2.97850 -0.00323 0.00000 -0.00150 -0.00150 -2.98000 D35 0.99979 0.00348 0.00000 -0.06092 -0.06125 0.93854 D36 3.05963 0.00720 0.00000 -0.03801 -0.03838 3.02125 D37 -1.11917 0.00488 0.00000 -0.04866 -0.04897 -1.16814 D38 -2.63073 -0.00263 0.00000 0.01422 0.01436 -2.61637 D39 -0.57089 0.00108 0.00000 0.03713 0.03723 -0.53366 D40 1.53350 -0.00124 0.00000 0.02648 0.02664 1.56013 D41 -0.70595 -0.00310 0.00000 -0.02154 -0.02132 -0.72727 D42 1.35389 0.00062 0.00000 0.00138 0.00155 1.35544 D43 -2.82491 -0.00170 0.00000 -0.00928 -0.00904 -2.83395 D44 -1.00882 0.00442 0.00000 0.00508 0.00503 -1.00379 D45 3.10850 0.00067 0.00000 -0.00341 -0.00356 3.10494 D46 0.92373 0.00578 0.00000 0.00843 0.00842 0.93215 D47 -3.12368 0.00217 0.00000 0.00578 0.00582 -3.11786 D48 0.99364 -0.00158 0.00000 -0.00271 -0.00277 0.99087 D49 -1.19113 0.00353 0.00000 0.00913 0.00921 -1.18192 D50 1.02032 0.00322 0.00000 0.01426 0.01432 1.03463 D51 -1.14555 -0.00053 0.00000 0.00576 0.00573 -1.13983 D52 2.95286 0.00458 0.00000 0.01761 0.01771 2.97057 D53 -0.00119 -0.00027 0.00000 0.03172 0.03165 0.03046 D54 2.10448 0.00082 0.00000 0.02419 0.02411 2.12860 D55 -2.09539 0.00396 0.00000 0.01549 0.01552 -2.07987 D56 -0.70058 0.00291 0.00000 0.02611 0.02619 -0.67439 D57 -2.82212 0.00210 0.00000 0.01311 0.01311 -2.80901 D58 1.36984 0.00143 0.00000 0.02005 0.02005 1.38989 D59 -2.87420 0.00272 0.00000 0.03933 0.03939 -2.83481 D60 1.28745 0.00191 0.00000 0.02633 0.02630 1.31375 D61 -0.80378 0.00124 0.00000 0.03326 0.03325 -0.77053 D62 1.35373 0.00299 0.00000 0.04284 0.04284 1.39657 D63 -0.76781 0.00218 0.00000 0.02985 0.02976 -0.73805 D64 -2.85904 0.00151 0.00000 0.03678 0.03670 -2.82234 D65 1.01937 -0.00196 0.00000 -0.01206 -0.01202 1.00735 D66 0.91321 0.00074 0.00000 0.01548 0.01528 0.92848 D67 -2.68909 -0.00368 0.00000 0.02829 0.02815 -2.66094 D68 -0.04971 -0.00157 0.00000 -0.00496 -0.00483 -0.05455 D69 1.66484 0.00396 0.00000 -0.04102 -0.04150 1.62334 D70 -1.91412 -0.00281 0.00000 0.01589 0.01629 -1.89783 D71 -1.75173 -0.00309 0.00000 0.00587 0.00594 -1.74579 D72 -0.03718 0.00244 0.00000 -0.03019 -0.03072 -0.06790 D73 2.66705 -0.00433 0.00000 0.02671 0.02707 2.69411 D74 1.78787 0.00180 0.00000 -0.00244 -0.00248 1.78539 D75 -2.78076 0.00733 0.00000 -0.03850 -0.03915 -2.81991 D76 -0.07653 0.00056 0.00000 0.01841 0.01864 -0.05789 D77 -1.08610 -0.00106 0.00000 0.00667 0.00679 -1.07931 D78 2.04695 -0.00213 0.00000 -0.00980 -0.00973 2.03722 D79 0.57456 0.00152 0.00000 -0.00953 -0.00948 0.56508 D80 -2.57558 0.00045 0.00000 -0.02599 -0.02600 -2.60158 D81 -2.95027 -0.00177 0.00000 0.00232 0.00234 -2.94792 D82 0.18278 -0.00284 0.00000 -0.01414 -0.01418 0.16860 D83 0.99775 0.00660 0.00000 0.00027 0.00060 0.99835 D84 -2.10939 0.00732 0.00000 0.00099 0.00121 -2.10818 D85 3.05645 0.00062 0.00000 -0.01935 -0.01936 3.03709 D86 -0.05069 0.00134 0.00000 -0.01864 -0.01875 -0.06944 D87 -0.53324 -0.00397 0.00000 0.04938 0.04887 -0.48437 D88 2.64281 -0.00325 0.00000 0.05009 0.04948 2.69229 D89 -0.21040 0.00244 0.00000 0.00282 0.00280 -0.20760 D90 2.92372 0.00165 0.00000 -0.01142 -0.01120 2.91252 D91 0.16116 -0.00207 0.00000 0.01030 0.01017 0.17133 D92 -2.94992 -0.00197 0.00000 0.01028 0.01005 -2.93987 Item Value Threshold Converged? Maximum Force 0.030028 0.000450 NO RMS Force 0.007343 0.000300 NO Maximum Displacement 0.091751 0.001800 NO RMS Displacement 0.022453 0.001200 NO Predicted change in Energy=-9.958485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.665039 0.104997 0.115973 2 1 0 -2.194080 0.698891 -0.628588 3 6 0 -1.749951 -1.302131 0.101198 4 1 0 -2.353521 -1.827668 -0.636429 5 6 0 -1.094015 0.759298 1.226421 6 1 0 -1.069254 1.847465 1.198143 7 6 0 -1.155283 -2.017341 1.164168 8 1 0 -1.294472 -3.092416 1.261227 9 6 0 -0.210564 0.038814 2.215956 10 1 0 0.730456 0.586304 2.369274 11 1 0 -0.736242 -0.013717 3.173727 12 6 0 0.077158 -1.395959 1.783298 13 1 0 0.411325 -1.942362 2.676652 14 1 0 0.868535 -1.424243 1.017854 15 6 0 -2.837562 0.053188 2.498676 16 1 0 -2.461652 0.697121 3.294944 17 6 0 -2.727793 -1.358174 2.431576 18 1 0 -2.195830 -1.975637 3.147500 19 8 0 -4.369907 1.531584 1.213045 20 8 0 -4.150270 -2.940484 1.147248 21 8 0 -4.697717 -0.727746 1.220605 22 6 0 -3.989656 0.434501 1.623921 23 6 0 -3.872167 -1.819725 1.577819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089479 0.000000 3 C 1.409765 2.175759 0.000000 4 H 2.185248 2.531597 1.088384 0.000000 5 C 1.409707 2.157510 2.438415 3.427676 0.000000 6 H 2.135942 2.433393 3.403908 4.303673 1.088816 7 C 2.421339 3.416282 1.412465 2.171151 2.778012 8 H 3.416486 4.330670 2.181341 2.514412 3.857084 9 C 2.555348 3.530080 2.939395 4.026428 1.509557 10 H 3.323766 4.189602 3.855227 4.936844 2.159800 11 H 3.197908 4.134090 3.482535 4.519214 2.125454 12 C 2.840438 3.919707 2.485274 3.456826 2.515331 13 H 3.880727 4.968799 3.422568 4.316716 3.415873 14 H 3.093697 4.074073 2.776983 3.644317 2.943290 15 C 2.656082 3.257420 2.961028 3.687927 2.270942 16 H 3.330324 3.932646 3.834519 4.673537 2.480541 17 C 2.938083 3.725717 2.527840 3.126206 2.933482 18 H 3.714961 4.627304 3.151567 3.790103 3.519149 19 O 3.248850 2.969716 4.016256 4.332545 3.365720 20 O 4.063848 4.497258 3.088682 2.765533 4.799516 21 O 3.333288 3.423888 3.205045 3.186481 3.898461 22 C 2.790398 2.892714 3.217274 3.592149 2.940788 23 C 3.273067 3.745349 2.636686 2.685004 3.806963 6 7 8 9 10 6 H 0.000000 7 C 3.865912 0.000000 8 H 4.945415 1.088385 0.000000 9 C 2.245998 2.495300 3.448329 0.000000 10 H 2.490188 3.433258 4.342936 1.099441 0.000000 11 H 2.734562 2.868524 3.667106 1.093811 1.777181 12 C 3.489479 1.512728 2.243189 1.525959 2.167840 13 H 4.329076 2.178874 2.497158 2.126981 2.567192 14 H 3.806784 2.114003 2.742377 2.177255 2.426458 15 C 2.835089 2.982963 3.715809 2.642206 3.609946 16 H 2.767425 3.689866 4.456333 2.581662 3.325463 17 C 3.814214 2.124527 2.536085 2.886955 3.967917 18 H 4.436809 2.240108 2.370162 2.977763 3.966400 19 O 3.315767 4.788639 5.553558 4.531481 5.314520 20 O 5.693831 3.134076 2.862107 5.053676 6.144353 21 O 4.449490 3.770289 4.144320 4.659708 5.701862 22 C 3.272079 3.775788 4.453618 3.845596 4.781010 23 C 4.631281 2.755289 2.892141 4.155565 5.253524 11 12 13 14 15 11 H 0.000000 12 C 2.122617 0.000000 13 H 2.298622 1.099230 0.000000 14 H 3.035240 1.101354 1.796970 0.000000 15 C 2.208102 3.332774 3.816958 4.255677 0.000000 16 H 1.870033 3.620996 3.950083 4.558011 1.090870 17 C 2.514881 2.879139 3.202406 3.864784 1.417213 18 H 2.445448 2.713586 2.649540 3.772235 2.224618 19 O 4.408600 5.354632 6.088566 6.017997 2.487285 20 O 4.932360 4.545467 4.913602 5.244439 3.537179 21 O 4.474127 4.854128 5.449558 5.613321 2.388201 22 C 3.631460 4.462618 5.111395 5.236818 1.495967 23 C 3.955074 3.977306 4.423887 4.790013 2.329419 16 17 18 19 20 16 H 0.000000 17 C 2.245099 0.000000 18 H 2.689988 1.084801 0.000000 19 O 2.944838 3.540065 4.557338 0.000000 20 O 4.549307 2.485286 2.958340 4.477942 0.000000 21 O 3.366469 2.396767 3.395526 2.283000 2.280634 22 C 2.279491 2.336298 3.368660 1.231666 3.412263 23 C 3.357466 1.500507 2.301806 3.407651 1.232410 21 22 23 21 O 0.000000 22 C 1.419448 0.000000 23 C 1.414763 2.257757 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 0.697880 -0.730033 1.386291 2 1 0 0.110858 -1.278580 2.122133 3 6 0 0.647654 0.677944 1.336139 4 1 0 0.014819 1.248840 2.013027 5 6 0 1.317104 -1.445169 0.341103 6 1 0 1.312772 -2.531327 0.417014 7 6 0 1.322098 1.332201 0.281562 8 1 0 1.215987 2.404846 0.130711 9 6 0 2.275510 -0.788936 -0.623043 10 1 0 3.209899 -1.363719 -0.695927 11 1 0 1.809031 -0.766655 -1.612146 12 6 0 2.573062 0.656591 -0.235146 13 1 0 2.973245 1.155571 -1.129115 14 1 0 3.318124 0.700590 0.574749 15 6 0 -0.329633 -0.756437 -1.062850 16 1 0 0.076514 -1.443022 -1.806923 17 6 0 -0.188579 0.653674 -1.049255 18 1 0 0.400255 1.226954 -1.757363 19 8 0 -1.972201 -2.142020 0.189634 20 8 0 -1.644460 2.322531 0.078563 21 8 0 -2.242066 0.121620 0.066362 22 6 0 -1.540789 -1.072891 -0.243780 23 6 0 -1.369590 1.177962 -0.286459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702001 0.8864943 0.6600899 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 470.8256903601 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000971 -0.006269 0.004569 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.277389864791E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-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 0.017804474 0.004550050 0.029719849 2 1 -0.001711757 0.002920771 -0.007288635 3 6 0.021691804 -0.004374544 0.020028477 4 1 -0.005453603 -0.002126288 -0.005473787 5 6 -0.002410588 -0.031947452 -0.025279851 6 1 -0.002709225 0.007209776 0.008129141 7 6 0.011060740 0.027800348 -0.030297455 8 1 -0.000638707 -0.007173199 0.000668837 9 6 -0.005996781 -0.002131240 -0.032304615 10 1 0.012162734 0.007365575 -0.000708402 11 1 0.001862504 0.002309544 0.022426429 12 6 -0.030156765 0.006468074 0.000066060 13 1 0.004262360 -0.011162171 0.008854321 14 1 0.011260096 -0.000393343 -0.008343430 15 6 -0.015587267 -0.023307740 -0.008300034 16 1 -0.004200835 0.003489919 -0.003056640 17 6 -0.020489344 0.029334685 0.005982385 18 1 -0.004354938 -0.005811051 0.006293969 19 8 -0.000512397 -0.026105053 0.005922052 20 8 -0.003428462 0.024578975 0.007135442 21 8 0.020743445 0.000231509 0.001814160 22 6 -0.001983444 0.022445482 0.004142201 23 6 -0.001214044 -0.024172628 -0.000130475 ------------------------------------------------------------------- Cartesian Forces: Max 0.032304615 RMS 0.014393618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029147898 RMS 0.006332356 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 --- -0.07546 -0.00023 0.00195 0.00569 0.00703 Eigenvalues --- 0.00987 0.01104 0.01213 0.01515 0.01747 Eigenvalues --- 0.01807 0.01966 0.02207 0.02437 0.03031 Eigenvalues --- 0.03244 0.03287 0.03723 0.03768 0.03879 Eigenvalues --- 0.03927 0.04188 0.04281 0.04749 0.05331 Eigenvalues --- 0.05376 0.05854 0.06664 0.07030 0.07342 Eigenvalues --- 0.08206 0.09258 0.10318 0.10606 0.10811 Eigenvalues --- 0.11599 0.12481 0.14484 0.15424 0.20499 Eigenvalues --- 0.21395 0.25158 0.28301 0.29576 0.30393 Eigenvalues --- 0.30941 0.31451 0.33517 0.37098 0.38236 Eigenvalues --- 0.38871 0.39173 0.40112 0.40304 0.40913 Eigenvalues --- 0.41476 0.43327 0.44303 0.44737 0.48409 Eigenvalues --- 0.55441 0.94258 0.954431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 R2 1 0.55793 0.48848 -0.16306 -0.15234 0.15152 D12 R3 D73 D19 D87 1 0.14899 -0.14621 0.13193 0.12875 0.12681 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00614 0.00094 0.02233 -0.07546 2 R2 -0.07274 0.15152 -0.00454 -0.00023 3 R3 0.04662 -0.14621 0.00465 0.00195 4 R4 0.00579 0.00241 0.00111 0.00569 5 R5 0.04645 -0.15234 0.00623 0.00703 6 R6 0.00593 0.00323 0.00020 0.00987 7 R7 -0.00398 -0.00893 -0.00462 0.01104 8 R8 -0.39750 0.48848 -0.00477 0.01213 9 R9 0.00579 -0.00344 -0.00220 0.01515 10 R10 -0.01327 -0.01636 -0.00135 0.01747 11 R11 -0.26204 0.55793 0.00320 0.01807 12 R12 0.00927 0.00240 -0.00064 0.01966 13 R13 0.01156 0.01264 -0.00400 0.02207 14 R14 0.00040 0.01374 -0.00185 0.02437 15 R15 0.20819 0.03670 -0.00528 0.03031 16 R16 0.00921 0.00149 -0.00029 0.03244 17 R17 0.00988 0.00428 -0.00311 0.03287 18 R18 0.00322 -0.00632 0.00403 0.03723 19 R19 0.05601 -0.16306 -0.00262 0.03768 20 R20 -0.01375 0.01840 -0.00488 0.03879 21 R21 0.00466 -0.01109 -0.00393 0.03927 22 R22 -0.00930 0.01047 0.00343 0.04188 23 R23 -0.00842 -0.00063 0.00324 0.04281 24 R24 -0.00819 -0.00045 -0.00528 0.04749 25 R25 -0.00740 0.01009 -0.00010 0.05331 26 R26 -0.01033 0.01044 0.00281 0.05376 27 A1 0.00438 -0.03393 0.00305 0.05854 28 A2 0.00068 0.02868 -0.00920 0.06664 29 A3 -0.01028 0.00780 0.00343 0.07030 30 A4 0.00932 -0.04183 -0.00418 0.07342 31 A5 -0.01601 0.02292 -0.01456 0.08206 32 A6 0.00429 0.02236 0.01886 0.09258 33 A7 -0.01857 0.02752 0.00772 0.10318 34 A8 -0.00431 0.00149 -0.00556 0.10606 35 A9 0.06166 -0.04315 -0.00091 0.10811 36 A10 -0.01295 0.00012 -0.00810 0.11599 37 A11 -0.03003 -0.00938 0.00786 0.12481 38 A12 0.08638 -0.04536 0.00360 0.14484 39 A13 -0.00840 0.01560 0.01909 0.15424 40 A14 -0.03736 0.03764 0.00083 0.20499 41 A15 0.09467 -0.08745 -0.00273 0.21395 42 A16 -0.01362 0.00876 -0.01215 0.25158 43 A17 0.02226 -0.01765 -0.02026 0.28301 44 A18 0.02472 -0.04205 -0.00175 0.29576 45 A19 0.01015 -0.01435 -0.00042 0.30393 46 A20 -0.00264 0.00284 -0.00214 0.30941 47 A21 -0.00243 0.00872 -0.00056 0.31451 48 A22 -0.00723 0.00838 -0.00533 0.33517 49 A23 0.00145 -0.02098 -0.01905 0.37098 50 A24 0.00000 0.01706 -0.00492 0.38236 51 A25 -0.11282 0.09259 0.01039 0.38871 52 A26 -0.00560 0.01804 0.02774 0.39173 53 A27 0.01346 -0.00134 0.00023 0.40112 54 A28 -0.00871 -0.00774 0.00973 0.40304 55 A29 -0.00523 0.00753 -0.00266 0.40913 56 A30 0.00730 -0.01796 -0.00501 0.41476 57 A31 -0.00081 0.00091 0.00872 0.43327 58 A32 0.07737 -0.06581 -0.00595 0.44303 59 A33 0.03384 -0.01599 0.02608 0.44737 60 A34 0.03191 -0.01791 -0.00906 0.48409 61 A35 -0.02281 0.02118 -0.02137 0.55441 62 A36 -0.03316 0.00167 -0.00881 0.94258 63 A37 -0.00379 0.01868 -0.03560 0.95443 64 A38 -0.02870 0.03447 0.000001000.00000 65 A39 -0.02317 -0.00335 0.000001000.00000 66 A40 0.11016 -0.10434 0.000001000.00000 67 A41 0.04448 -0.03133 0.000001000.00000 68 A42 -0.02343 0.03413 0.000001000.00000 69 A43 -0.01235 0.03077 0.000001000.00000 70 A44 -0.02165 -0.00765 0.000001000.00000 71 A45 0.01418 -0.02413 0.000001000.00000 72 A46 0.02132 0.00212 0.000001000.00000 73 A47 -0.00609 -0.01283 0.000001000.00000 74 A48 -0.01530 0.01054 0.000001000.00000 75 A49 0.01665 0.00689 0.000001000.00000 76 A50 0.00101 -0.01840 0.000001000.00000 77 A51 -0.01793 0.01182 0.000001000.00000 78 D1 0.06516 -0.02653 0.000001000.00000 79 D2 0.08674 -0.05975 0.000001000.00000 80 D3 0.03443 -0.00823 0.000001000.00000 81 D4 0.05602 -0.04145 0.000001000.00000 82 D5 -0.02361 0.00771 0.000001000.00000 83 D6 0.11354 -0.10211 0.000001000.00000 84 D7 -0.02789 -0.02109 0.000001000.00000 85 D8 0.00615 -0.00329 0.000001000.00000 86 D9 0.14330 -0.11311 0.000001000.00000 87 D10 0.00187 -0.03209 0.000001000.00000 88 D11 -0.01605 -0.01041 0.000001000.00000 89 D12 -0.17006 0.14899 0.000001000.00000 90 D13 -0.09853 0.06171 0.000001000.00000 91 D14 0.00478 -0.03830 0.000001000.00000 92 D15 -0.14923 0.12110 0.000001000.00000 93 D16 -0.07770 0.03382 0.000001000.00000 94 D17 -0.19387 0.09731 0.000001000.00000 95 D18 -0.19835 0.10087 0.000001000.00000 96 D19 -0.20145 0.12875 0.000001000.00000 97 D20 -0.05344 -0.01893 0.000001000.00000 98 D21 -0.05792 -0.01537 0.000001000.00000 99 D22 -0.06102 0.01251 0.000001000.00000 100 D23 -0.06565 0.01729 0.000001000.00000 101 D24 -0.07013 0.02085 0.000001000.00000 102 D25 -0.07323 0.04873 0.000001000.00000 103 D26 0.02235 -0.00158 0.000001000.00000 104 D27 0.02176 -0.00450 0.000001000.00000 105 D28 0.00625 -0.01427 0.000001000.00000 106 D29 0.02195 0.00885 0.000001000.00000 107 D30 0.02137 0.00593 0.000001000.00000 108 D31 0.00586 -0.00384 0.000001000.00000 109 D32 0.03713 -0.00950 0.000001000.00000 110 D33 0.03654 -0.01243 0.000001000.00000 111 D34 0.02103 -0.02220 0.000001000.00000 112 D35 0.10034 -0.12408 0.000001000.00000 113 D36 0.09877 -0.10328 0.000001000.00000 114 D37 0.10004 -0.10793 0.000001000.00000 115 D38 -0.04793 0.03244 0.000001000.00000 116 D39 -0.04949 0.05324 0.000001000.00000 117 D40 -0.04823 0.04859 0.000001000.00000 118 D41 -0.01082 -0.01232 0.000001000.00000 119 D42 -0.01238 0.00847 0.000001000.00000 120 D43 -0.01112 0.00383 0.000001000.00000 121 D44 0.05205 -0.02294 0.000001000.00000 122 D45 0.03415 -0.01610 0.000001000.00000 123 D46 0.05372 -0.00517 0.000001000.00000 124 D47 0.04231 -0.02212 0.000001000.00000 125 D48 0.02441 -0.01527 0.000001000.00000 126 D49 0.04397 -0.00434 0.000001000.00000 127 D50 0.04018 -0.01062 0.000001000.00000 128 D51 0.02228 -0.00378 0.000001000.00000 129 D52 0.04185 0.00715 0.000001000.00000 130 D53 0.06876 0.01809 0.000001000.00000 131 D54 0.07527 0.00733 0.000001000.00000 132 D55 0.07312 -0.00365 0.000001000.00000 133 D56 0.08000 -0.01909 0.000001000.00000 134 D57 0.07020 -0.03304 0.000001000.00000 135 D58 0.07023 -0.02853 0.000001000.00000 136 D59 0.06755 0.00857 0.000001000.00000 137 D60 0.05774 -0.00538 0.000001000.00000 138 D61 0.05778 -0.00088 0.000001000.00000 139 D62 0.07540 0.00003 0.000001000.00000 140 D63 0.06560 -0.01392 0.000001000.00000 141 D64 0.06563 -0.00942 0.000001000.00000 142 D65 -0.14283 0.06173 0.000001000.00000 143 D66 0.08970 -0.01436 0.000001000.00000 144 D67 -0.09317 0.11619 0.000001000.00000 145 D68 -0.04265 0.01999 0.000001000.00000 146 D69 0.07370 -0.10315 0.000001000.00000 147 D70 -0.07834 0.04172 0.000001000.00000 148 D71 -0.16102 0.11020 0.000001000.00000 149 D72 -0.04468 -0.01294 0.000001000.00000 150 D73 -0.19672 0.13193 0.000001000.00000 151 D74 0.00358 0.00047 0.000001000.00000 152 D75 0.11993 -0.12267 0.000001000.00000 153 D76 -0.03211 0.02220 0.000001000.00000 154 D77 0.09130 -0.00800 0.000001000.00000 155 D78 0.08768 -0.01616 0.000001000.00000 156 D79 0.19839 -0.09925 0.000001000.00000 157 D80 0.19477 -0.10741 0.000001000.00000 158 D81 0.04397 0.01054 0.000001000.00000 159 D82 0.04035 0.00238 0.000001000.00000 160 D83 0.01572 -0.02310 0.000001000.00000 161 D84 0.02571 -0.03417 0.000001000.00000 162 D85 0.00426 -0.02986 0.000001000.00000 163 D86 0.01425 -0.04093 0.000001000.00000 164 D87 -0.14839 0.12681 0.000001000.00000 165 D88 -0.13840 0.11574 0.000001000.00000 166 D89 -0.03319 -0.02250 0.000001000.00000 167 D90 -0.03570 -0.02958 0.000001000.00000 168 D91 0.01259 0.03882 0.000001000.00000 169 D92 0.02051 0.02925 0.000001000.00000 RFO step: Lambda0=6.112032917D-03 Lambda=-2.64022431D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.03356989 RMS(Int)= 0.00093155 Iteration 2 RMS(Cart)= 0.00094137 RMS(Int)= 0.00051670 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00051670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05882 0.00740 0.00000 0.00993 0.00993 2.06875 R2 2.66407 -0.00583 0.00000 -0.01840 -0.01831 2.64576 R3 2.66396 -0.02915 0.00000 -0.00826 -0.00791 2.65605 R4 2.05675 0.00776 0.00000 0.01013 0.01013 2.06688 R5 2.66917 -0.02517 0.00000 -0.02249 -0.02275 2.64643 R6 2.05756 0.00693 0.00000 0.01063 0.01063 2.06820 R7 2.85265 -0.01236 0.00000 -0.01194 -0.01139 2.84126 R8 4.29146 0.01092 0.00000 -0.17847 -0.17852 4.11294 R9 2.05675 0.00723 0.00000 0.00898 0.00898 2.06573 R10 2.85864 -0.01222 0.00000 -0.02028 -0.02041 2.83823 R11 4.01477 0.02228 0.00000 0.09003 0.08917 4.10394 R12 2.07764 0.01398 0.00000 0.01684 0.01684 2.09448 R13 2.06700 0.01890 0.00000 0.02343 0.02454 2.09154 R14 2.88364 -0.00561 0.00000 -0.00793 -0.00750 2.87614 R15 3.53385 0.00363 0.00000 0.13935 0.13982 3.67367 R16 2.07724 0.01404 0.00000 0.01646 0.01646 2.09370 R17 2.08126 0.01390 0.00000 0.01841 0.01841 2.09967 R18 2.06145 0.00111 0.00000 0.00721 0.00616 2.06761 R19 2.67815 -0.01418 0.00000 -0.00189 -0.00192 2.67623 R20 2.82697 -0.00989 0.00000 -0.00153 -0.00126 2.82570 R21 2.04998 0.00533 0.00000 0.00452 0.00452 2.05450 R22 2.83555 -0.00719 0.00000 -0.02240 -0.02245 2.81310 R23 2.32751 -0.02507 0.00000 -0.01538 -0.01538 2.31213 R24 2.32892 -0.02407 0.00000 -0.01475 -0.01475 2.31417 R25 2.68237 -0.01259 0.00000 -0.02187 -0.02209 2.66028 R26 2.67351 -0.01427 0.00000 -0.00892 -0.00930 2.66421 A1 2.10330 -0.00285 0.00000 -0.00274 -0.00283 2.10047 A2 2.07375 0.00030 0.00000 0.00545 0.00528 2.07903 A3 2.08970 0.00276 0.00000 -0.00450 -0.00427 2.08543 A4 2.12053 -0.00184 0.00000 -0.00502 -0.00481 2.11572 A5 2.06254 -0.00004 0.00000 -0.00436 -0.00478 2.05776 A6 2.09325 0.00182 0.00000 0.00993 0.01015 2.10340 A7 2.04049 0.00195 0.00000 0.00838 0.00854 2.04904 A8 2.13163 0.00112 0.00000 -0.00269 -0.00518 2.12645 A9 1.55679 0.00200 0.00000 0.04285 0.04314 1.59993 A10 2.07226 -0.00343 0.00000 -0.02113 -0.02048 2.05178 A11 1.92065 -0.00429 0.00000 -0.04621 -0.04603 1.87461 A12 1.50443 0.00354 0.00000 0.05249 0.05255 1.55698 A13 2.10998 0.00147 0.00000 0.00404 0.00420 2.11418 A14 2.02976 -0.00132 0.00000 0.00546 0.00519 2.03495 A15 1.55102 0.00215 0.00000 0.01203 0.01226 1.56328 A16 2.06399 -0.00122 0.00000 -0.00223 -0.00224 2.06175 A17 1.73008 -0.00156 0.00000 -0.00791 -0.00799 1.72209 A18 1.80433 0.00220 0.00000 -0.02046 -0.02082 1.78351 A19 1.93334 0.00040 0.00000 -0.00353 -0.00290 1.93044 A20 1.89193 0.00154 0.00000 0.00646 0.00680 1.89873 A21 1.95331 -0.00350 0.00000 0.00156 0.00040 1.95370 A22 1.88931 -0.00165 0.00000 -0.01192 -0.01254 1.87676 A23 1.92449 0.00232 0.00000 0.00240 0.00233 1.92683 A24 1.86892 0.00093 0.00000 0.00488 0.00574 1.87466 A25 2.07365 -0.00452 0.00000 -0.07529 -0.07415 1.99950 A26 1.92693 0.00021 0.00000 0.00865 0.00861 1.93554 A27 1.95640 -0.00088 0.00000 -0.00419 -0.00429 1.95211 A28 1.86545 -0.00079 0.00000 -0.00162 -0.00170 1.86375 A29 1.86948 0.00299 0.00000 0.01689 0.01698 1.88646 A30 1.93551 -0.00070 0.00000 -0.00820 -0.00827 1.92724 A31 1.91095 -0.00089 0.00000 -0.01219 -0.01217 1.89878 A32 1.53161 -0.00071 0.00000 0.02793 0.02824 1.55985 A33 1.79636 -0.00030 0.00000 0.02704 0.02679 1.82315 A34 1.75629 0.00239 0.00000 0.02883 0.02942 1.78572 A35 2.20896 0.00127 0.00000 -0.01184 -0.01372 2.19524 A36 2.14331 -0.00308 0.00000 -0.01922 -0.02066 2.12266 A37 1.86064 0.00126 0.00000 -0.00289 -0.00379 1.85685 A38 1.61706 0.00210 0.00000 -0.00982 -0.00965 1.60741 A39 1.97638 -0.00551 0.00000 -0.03548 -0.03585 1.94053 A40 1.42441 0.00393 0.00000 0.01212 0.01237 1.43678 A41 1.70079 0.00192 0.00000 0.00592 0.00629 1.70708 A42 2.18167 0.00163 0.00000 0.01320 0.01315 2.19482 A43 1.84855 0.00210 0.00000 0.00982 0.01022 1.85877 A44 2.18268 -0.00446 0.00000 -0.01865 -0.01900 2.16368 A45 1.84333 0.00709 0.00000 0.02059 0.02034 1.86367 A46 2.29144 0.01268 0.00000 0.03138 0.03114 2.32259 A47 1.91942 -0.00428 0.00000 -0.00917 -0.00874 1.91068 A48 2.07207 -0.00840 0.00000 -0.02243 -0.02266 2.04941 A49 2.27919 0.01303 0.00000 0.03968 0.03970 2.31889 A50 1.92973 -0.00570 0.00000 -0.01297 -0.01301 1.91672 A51 2.07377 -0.00732 0.00000 -0.02672 -0.02669 2.04707 D1 -0.01810 -0.00120 0.00000 -0.01198 -0.01212 -0.03022 D2 -3.03393 -0.00080 0.00000 -0.01780 -0.01801 -3.05194 D3 2.92739 0.00010 0.00000 -0.02197 -0.02195 2.90544 D4 -0.08845 0.00049 0.00000 -0.02778 -0.02784 -0.11629 D5 -0.17261 0.00155 0.00000 0.01484 0.01431 -0.15829 D6 -3.01454 0.00351 0.00000 0.07647 0.07642 -2.93811 D7 1.78508 -0.00187 0.00000 -0.01288 -0.01263 1.77245 D8 -3.12141 0.00064 0.00000 0.02556 0.02492 -3.09649 D9 0.31985 0.00260 0.00000 0.08718 0.08703 0.40687 D10 -1.16372 -0.00278 0.00000 -0.00217 -0.00203 -1.16575 D11 3.01365 0.00040 0.00000 -0.02706 -0.02701 2.98664 D12 -0.55289 -0.00260 0.00000 -0.00917 -0.00893 -0.56182 D13 1.26894 0.00081 0.00000 -0.02543 -0.02549 1.24345 D14 -0.00422 0.00106 0.00000 -0.03169 -0.03175 -0.03596 D15 2.71242 -0.00194 0.00000 -0.01379 -0.01367 2.69876 D16 -1.74893 0.00147 0.00000 -0.03006 -0.03023 -1.77916 D17 2.25272 -0.00297 0.00000 -0.10096 -0.10109 2.15163 D18 -1.96000 -0.00380 0.00000 -0.11360 -0.11392 -2.07392 D19 0.09726 -0.00375 0.00000 -0.10262 -0.10227 -0.00501 D20 -0.58399 -0.00188 0.00000 -0.04318 -0.04367 -0.62766 D21 1.48649 -0.00271 0.00000 -0.05582 -0.05650 1.42999 D22 -2.73944 -0.00265 0.00000 -0.04483 -0.04485 -2.78429 D23 -2.51803 0.00153 0.00000 -0.01666 -0.01701 -2.53504 D24 -0.44756 0.00070 0.00000 -0.02930 -0.02985 -0.47740 D25 1.60970 0.00075 0.00000 -0.01831 -0.01820 1.59151 D26 -2.99214 0.00067 0.00000 0.01218 0.01309 -2.97905 D27 1.07339 -0.00043 0.00000 0.01386 0.01522 1.08861 D28 -0.84582 -0.00243 0.00000 0.00028 0.00120 -0.84462 D29 -0.92440 0.00280 0.00000 0.03029 0.03013 -0.89427 D30 3.14113 0.00171 0.00000 0.03196 0.03226 -3.10980 D31 1.22191 -0.00030 0.00000 0.01838 0.01825 1.24016 D32 1.15687 -0.00007 0.00000 0.02170 0.02097 1.17784 D33 -1.06079 -0.00117 0.00000 0.02337 0.02309 -1.03769 D34 -2.98000 -0.00317 0.00000 0.00980 0.00908 -2.97092 D35 0.93854 0.00073 0.00000 -0.00907 -0.00936 0.92918 D36 3.02125 0.00407 0.00000 0.01534 0.01520 3.03645 D37 -1.16814 0.00195 0.00000 -0.00311 -0.00321 -1.17136 D38 -2.61637 -0.00151 0.00000 0.00986 0.00972 -2.60665 D39 -0.53366 0.00183 0.00000 0.03427 0.03428 -0.49938 D40 1.56013 -0.00029 0.00000 0.01582 0.01586 1.57600 D41 -0.72727 -0.00251 0.00000 -0.01387 -0.01403 -0.74130 D42 1.35544 0.00084 0.00000 0.01054 0.01053 1.36597 D43 -2.83395 -0.00129 0.00000 -0.00791 -0.00789 -2.84184 D44 -1.00379 0.00290 0.00000 0.02496 0.02492 -0.97886 D45 3.10494 0.00011 0.00000 0.00957 0.00977 3.11471 D46 0.93215 0.00457 0.00000 0.02828 0.02868 0.96083 D47 -3.11786 0.00114 0.00000 0.01932 0.01915 -3.09871 D48 0.99087 -0.00164 0.00000 0.00394 0.00400 0.99486 D49 -1.18192 0.00281 0.00000 0.02265 0.02291 -1.15901 D50 1.03463 0.00231 0.00000 0.03168 0.03122 1.06585 D51 -1.13983 -0.00048 0.00000 0.01630 0.01606 -1.12376 D52 2.97057 0.00398 0.00000 0.03501 0.03498 3.00554 D53 0.03046 0.00045 0.00000 0.02444 0.02279 0.05325 D54 2.12860 0.00087 0.00000 0.01704 0.01596 2.14456 D55 -2.07987 0.00324 0.00000 0.01619 0.01513 -2.06473 D56 -0.67439 0.00226 0.00000 0.06418 0.06428 -0.61010 D57 -2.80901 0.00131 0.00000 0.05341 0.05321 -2.75579 D58 1.38989 0.00096 0.00000 0.06251 0.06238 1.45228 D59 -2.83481 0.00254 0.00000 0.06587 0.06604 -2.76877 D60 1.31375 0.00160 0.00000 0.05510 0.05497 1.36872 D61 -0.77053 0.00125 0.00000 0.06420 0.06414 -0.70639 D62 1.39657 0.00273 0.00000 0.07600 0.07646 1.47303 D63 -0.73805 0.00178 0.00000 0.06523 0.06539 -0.67266 D64 -2.82234 0.00143 0.00000 0.07433 0.07456 -2.74777 D65 1.00735 -0.00029 0.00000 -0.05472 -0.05459 0.95276 D66 0.92848 0.00050 0.00000 0.04578 0.04684 0.97532 D67 -2.66094 -0.00089 0.00000 -0.05830 -0.05611 -2.71706 D68 -0.05455 -0.00102 0.00000 -0.02806 -0.02819 -0.08273 D69 1.62334 0.00087 0.00000 -0.03197 -0.03263 1.59071 D70 -1.89783 -0.00207 0.00000 -0.02536 -0.02573 -1.92356 D71 -1.74579 -0.00028 0.00000 -0.08112 -0.08048 -1.82627 D72 -0.06790 0.00161 0.00000 -0.08503 -0.08492 -0.15283 D73 2.69411 -0.00132 0.00000 -0.07842 -0.07803 2.61608 D74 1.78539 0.00188 0.00000 0.01256 0.01305 1.79844 D75 -2.81991 0.00377 0.00000 0.00865 0.00860 -2.81131 D76 -0.05789 0.00084 0.00000 0.01526 0.01550 -0.04239 D77 -1.07931 -0.00071 0.00000 0.02368 0.02390 -1.05542 D78 2.03722 -0.00142 0.00000 0.01253 0.01261 2.04983 D79 0.56508 -0.00073 0.00000 0.07205 0.07184 0.63692 D80 -2.60158 -0.00144 0.00000 0.06090 0.06056 -2.54102 D81 -2.94792 -0.00163 0.00000 -0.01542 -0.01522 -2.96314 D82 0.16860 -0.00234 0.00000 -0.02657 -0.02650 0.14210 D83 0.99835 0.00501 0.00000 0.03220 0.03227 1.03062 D84 -2.10818 0.00523 0.00000 0.03331 0.03321 -2.07496 D85 3.03709 0.00040 0.00000 -0.00097 -0.00109 3.03600 D86 -0.06944 0.00063 0.00000 0.00015 -0.00014 -0.06958 D87 -0.48437 -0.00083 0.00000 0.01456 0.01447 -0.46990 D88 2.69229 -0.00060 0.00000 0.01567 0.01542 2.70771 D89 -0.20760 0.00184 0.00000 0.02359 0.02360 -0.18400 D90 2.91252 0.00157 0.00000 0.01489 0.01516 2.92768 D91 0.17133 -0.00132 0.00000 -0.01378 -0.01377 0.15756 D92 -2.93987 -0.00158 0.00000 -0.01430 -0.01446 -2.95433 Item Value Threshold Converged? Maximum Force 0.029148 0.000450 NO RMS Force 0.006332 0.000300 NO Maximum Displacement 0.149976 0.001800 NO RMS Displacement 0.033598 0.001200 NO Predicted change in Energy=-1.022196D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.646922 0.102374 0.119536 2 1 0 -2.157391 0.704567 -0.638904 3 6 0 -1.718083 -1.295298 0.078740 4 1 0 -2.303057 -1.811051 -0.688128 5 6 0 -1.134158 0.735849 1.264646 6 1 0 -1.134237 1.830216 1.277507 7 6 0 -1.139518 -2.011996 1.133637 8 1 0 -1.286729 -3.090718 1.231805 9 6 0 -0.206642 0.029105 2.213769 10 1 0 0.741826 0.591890 2.323886 11 1 0 -0.684522 -0.017211 3.211007 12 6 0 0.073105 -1.401458 1.775954 13 1 0 0.401752 -1.975206 2.664964 14 1 0 0.883709 -1.422965 1.016350 15 6 0 -2.822299 0.070436 2.466497 16 1 0 -2.482766 0.718138 3.280330 17 6 0 -2.737754 -1.343040 2.443017 18 1 0 -2.207484 -1.959783 3.164425 19 8 0 -4.399471 1.502143 1.164720 20 8 0 -4.213234 -2.929071 1.216925 21 8 0 -4.689341 -0.728374 1.242862 22 6 0 -3.989799 0.437619 1.607407 23 6 0 -3.884482 -1.821606 1.623254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094736 0.000000 3 C 1.400077 2.169670 0.000000 4 H 2.178079 2.520313 1.093746 0.000000 5 C 1.405523 2.161363 2.423407 3.415604 0.000000 6 H 2.142237 2.446745 3.398052 4.299847 1.094443 7 C 2.399254 3.399659 1.400429 2.170950 2.750972 8 H 3.400399 4.319930 2.176960 2.521232 3.829748 9 C 2.542752 3.521280 2.932038 4.025187 1.503531 10 H 3.287081 4.146839 3.827964 4.910973 2.159173 11 H 3.240016 4.184748 3.537350 4.587021 2.134851 12 C 2.822008 3.904100 2.469851 3.447552 2.507389 13 H 3.872029 4.964468 3.412408 4.311167 3.416098 14 H 3.087884 4.063810 2.768525 3.634739 2.965453 15 C 2.625025 3.238478 2.964103 3.709618 2.176474 16 H 3.326923 3.932740 3.858606 4.709325 2.425291 17 C 2.945793 3.745364 2.575231 3.195631 2.877822 18 H 3.719956 4.643984 3.194137 3.856607 3.468086 19 O 3.260105 2.985986 4.024285 4.336502 3.355512 20 O 4.120665 4.568799 3.192250 2.920270 4.786923 21 O 3.347882 3.464842 3.241136 3.255037 3.844964 22 C 2.795571 2.911167 3.240451 3.629201 2.891558 23 C 3.312030 3.805490 2.712160 2.800626 3.772725 6 7 8 9 10 6 H 0.000000 7 C 3.844908 0.000000 8 H 4.923508 1.093137 0.000000 9 C 2.231820 2.490589 3.444435 0.000000 10 H 2.479510 3.425839 4.343878 1.108352 0.000000 11 H 2.711762 2.915759 3.704907 1.106796 1.786745 12 C 3.485662 1.501927 2.235810 1.521989 2.172752 13 H 4.331920 2.172977 2.479774 2.142657 2.611889 14 H 3.837120 2.110489 2.745655 2.175128 2.406121 15 C 2.712945 2.990784 3.724961 2.628163 3.604890 16 H 2.658298 3.723740 4.487130 2.606350 3.365816 17 C 3.741555 2.171713 2.574274 2.888229 3.983168 18 H 4.367655 2.295077 2.421120 2.977044 3.989483 19 O 3.283612 4.793478 5.548696 4.566198 5.348379 20 O 5.668748 3.208690 2.931004 5.079103 6.178604 21 O 4.380222 3.776355 4.142289 4.648766 5.692915 22 C 3.194118 3.788030 4.460586 3.853159 4.788049 23 C 4.584669 2.794781 2.917567 4.159368 5.264843 11 12 13 14 15 11 H 0.000000 12 C 2.132959 0.000000 13 H 2.304755 1.107941 0.000000 14 H 3.041711 1.111098 1.804211 0.000000 15 C 2.265406 3.320645 3.823420 4.250607 0.000000 16 H 1.944023 3.645314 3.994148 4.587273 1.094131 17 C 2.561912 2.889518 3.210202 3.893168 1.416198 18 H 2.468840 2.727759 2.656655 3.802351 2.233135 19 O 4.505172 5.367350 6.115098 6.040717 2.496373 20 O 4.990701 4.584629 4.929987 5.318592 3.534569 21 O 4.518619 4.839228 5.431040 5.620734 2.370913 22 C 3.701791 4.462936 5.121120 5.249971 1.495298 23 C 4.002066 3.982755 4.413678 4.823162 2.327899 16 17 18 19 20 16 H 0.000000 17 C 2.239323 0.000000 18 H 2.694527 1.087193 0.000000 19 O 2.960444 3.534178 4.559447 0.000000 20 O 4.533684 2.489143 2.958937 4.435433 0.000000 21 O 3.333563 2.372104 3.371704 2.250630 2.251760 22 C 2.269032 2.331653 3.368752 1.223525 3.396617 23 C 3.340809 1.488630 2.281802 3.394521 1.224607 21 22 23 21 O 0.000000 22 C 1.407761 0.000000 23 C 1.409841 2.261734 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 0.731079 -0.751713 1.369392 2 1 0 0.166779 -1.320197 2.115609 3 6 0 0.693338 0.647855 1.369302 4 1 0 0.082552 1.198582 2.090359 5 6 0 1.286454 -1.428874 0.270072 6 1 0 1.259308 -2.522860 0.286254 7 6 0 1.343931 1.320893 0.327693 8 1 0 1.229408 2.399680 0.193336 9 6 0 2.279664 -0.771189 -0.647311 10 1 0 3.218006 -1.359346 -0.692373 11 1 0 1.855594 -0.741208 -1.669203 12 6 0 2.572440 0.663896 -0.233470 13 1 0 2.961289 1.204671 -1.118846 14 1 0 3.342748 0.687124 0.566921 15 6 0 -0.319526 -0.756954 -1.036218 16 1 0 0.045327 -1.434975 -1.813580 17 6 0 -0.200522 0.654202 -1.045814 18 1 0 0.381990 1.237782 -1.754407 19 8 0 -1.998010 -2.113766 0.218229 20 8 0 -1.697070 2.308559 0.058396 21 8 0 -2.226804 0.120010 0.065804 22 6 0 -1.539033 -1.072070 -0.230352 23 6 0 -1.375813 1.182674 -0.300545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2818251 0.8781854 0.6593907 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 470.9352692715 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003619 -0.002684 -0.000149 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.370411911397E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 0.009061265 0.007212273 0.015986005 2 1 -0.000417337 0.001868227 -0.004452324 3 6 0.011793292 -0.004768158 0.007268635 4 1 -0.003508764 -0.001086076 -0.002875424 5 6 0.001414509 -0.017875939 -0.017496607 6 1 -0.003168429 0.003969736 0.006515806 7 6 0.005503653 0.013862791 -0.015681031 8 1 -0.000491830 -0.004296131 0.000423632 9 6 -0.003595306 -0.001291038 -0.017950579 10 1 0.007316059 0.004187848 -0.001820040 11 1 0.003590846 0.002522846 0.014131141 12 6 -0.017427649 0.003263695 0.002251928 13 1 0.002363082 -0.006943183 0.004868580 14 1 0.007366434 -0.000321571 -0.004307597 15 6 -0.010887544 -0.013204587 -0.001393955 16 1 -0.002724946 0.002122024 -0.002962297 17 6 -0.006400114 0.016516666 0.004480443 18 1 -0.003665085 -0.003152637 0.004635644 19 8 -0.002405548 -0.007426327 0.002882959 20 8 -0.003082839 0.007537407 0.002913341 21 8 0.007204646 -0.001387161 -0.003549556 22 6 0.001776932 0.011492144 0.004931272 23 6 0.000384676 -0.012802847 0.001200026 ------------------------------------------------------------------- Cartesian Forces: Max 0.017950579 RMS 0.007767008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015328624 RMS 0.003119918 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07456 0.00120 0.00447 0.00572 0.00665 Eigenvalues --- 0.00992 0.01088 0.01205 0.01510 0.01748 Eigenvalues --- 0.01800 0.01965 0.02196 0.02437 0.03055 Eigenvalues --- 0.03243 0.03290 0.03711 0.03765 0.03885 Eigenvalues --- 0.03913 0.04197 0.04297 0.04739 0.05331 Eigenvalues --- 0.05376 0.05848 0.06704 0.07033 0.07339 Eigenvalues --- 0.08167 0.09220 0.10302 0.10599 0.10811 Eigenvalues --- 0.11588 0.12478 0.14472 0.15476 0.20475 Eigenvalues --- 0.21383 0.25154 0.28360 0.29583 0.30404 Eigenvalues --- 0.30965 0.31446 0.33536 0.37100 0.38296 Eigenvalues --- 0.38881 0.39166 0.40113 0.40310 0.40913 Eigenvalues --- 0.41479 0.43328 0.44310 0.44729 0.48422 Eigenvalues --- 0.55697 0.94279 0.958821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 D12 1 0.56788 0.47819 -0.16284 -0.15632 0.15172 R2 R3 D73 D75 D87 1 0.14720 -0.14482 0.12830 -0.12770 0.12711 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00495 0.00047 0.01299 -0.07456 2 R2 -0.06570 0.14720 0.00626 0.00120 3 R3 0.04612 -0.14482 -0.00106 0.00447 4 R4 0.00475 0.00218 0.00136 0.00572 5 R5 0.04329 -0.15632 -0.00569 0.00665 6 R6 0.00489 0.00261 -0.00034 0.00992 7 R7 -0.00011 -0.01040 -0.00405 0.01088 8 R8 -0.39365 0.47819 -0.00331 0.01205 9 R9 0.00463 -0.00417 -0.00180 0.01510 10 R10 -0.01370 -0.01730 -0.00110 0.01748 11 R11 -0.24258 0.56788 0.00243 0.01800 12 R12 0.00767 0.00135 -0.00054 0.01965 13 R13 0.01302 0.00909 -0.00309 0.02196 14 R14 0.00245 0.01319 -0.00117 0.02437 15 R15 0.22106 0.04213 -0.00290 0.03055 16 R16 0.00759 0.00038 0.00006 0.03243 17 R17 0.00822 0.00310 -0.00205 0.03290 18 R18 -0.00005 -0.00476 0.00326 0.03711 19 R19 0.05207 -0.16284 -0.00158 0.03765 20 R20 -0.00938 0.01862 -0.00325 0.03885 21 R21 0.00344 -0.01180 -0.00198 0.03913 22 R22 -0.00838 0.00671 0.00196 0.04197 23 R23 -0.00698 -0.00342 0.00172 0.04297 24 R24 -0.00676 -0.00285 -0.00360 0.04739 25 R25 -0.00570 0.00280 -0.00039 0.05331 26 R26 -0.00801 0.00857 0.00187 0.05376 27 A1 0.00419 -0.03458 0.00311 0.05848 28 A2 0.00322 0.02794 -0.00472 0.06704 29 A3 -0.01122 0.00932 0.00196 0.07033 30 A4 0.00846 -0.04335 -0.00254 0.07339 31 A5 -0.01634 0.02451 -0.00960 0.08167 32 A6 0.00662 0.02242 0.01110 0.09220 33 A7 -0.01632 0.02855 0.00482 0.10302 34 A8 -0.01330 0.00538 -0.00333 0.10599 35 A9 0.06234 -0.04255 -0.00055 0.10811 36 A10 -0.01495 0.00023 -0.00511 0.11588 37 A11 -0.02755 -0.01100 0.00462 0.12478 38 A12 0.08811 -0.04264 0.00135 0.14472 39 A13 -0.00717 0.01443 0.00925 0.15476 40 A14 -0.03636 0.03973 0.00105 0.20475 41 A15 0.09205 -0.09222 -0.00172 0.21383 42 A16 -0.01038 0.00666 -0.00670 0.25154 43 A17 0.02219 -0.01584 0.00837 0.28360 44 A18 0.01984 -0.04288 -0.00174 0.29583 45 A19 0.01165 -0.01452 -0.00232 0.30404 46 A20 -0.00291 0.00165 0.00091 0.30965 47 A21 -0.00519 0.01039 0.00112 0.31446 48 A22 -0.00776 0.00818 -0.00478 0.33536 49 A23 -0.00100 -0.02226 -0.00906 0.37100 50 A24 0.00478 0.01793 0.00067 0.38296 51 A25 -0.10769 0.08610 0.00641 0.38881 52 A26 -0.00530 0.01958 0.01399 0.39166 53 A27 0.01303 -0.00175 0.00023 0.40113 54 A28 -0.00919 -0.00838 0.00443 0.40310 55 A29 -0.00236 0.00641 -0.00137 0.40913 56 A30 0.00601 -0.01793 -0.00219 0.41479 57 A31 -0.00198 0.00116 0.00482 0.43328 58 A32 0.08083 -0.06590 -0.00518 0.44310 59 A33 0.03280 -0.01284 0.01338 0.44729 60 A34 0.03798 -0.01889 -0.00357 0.48422 61 A35 -0.03235 0.02401 -0.00497 0.55697 62 A36 -0.03961 0.00711 -0.00143 0.94279 63 A37 -0.00563 0.01888 -0.00975 0.95882 64 A38 -0.03008 0.03215 0.000001000.00000 65 A39 -0.02417 -0.00535 0.000001000.00000 66 A40 0.10469 -0.10663 0.000001000.00000 67 A41 0.04585 -0.03015 0.000001000.00000 68 A42 -0.02174 0.03403 0.000001000.00000 69 A43 -0.00967 0.02974 0.000001000.00000 70 A44 -0.02157 -0.00701 0.000001000.00000 71 A45 0.01196 -0.02207 0.000001000.00000 72 A46 0.01663 0.00462 0.000001000.00000 73 A47 -0.00436 -0.01400 0.000001000.00000 74 A48 -0.01235 0.00911 0.000001000.00000 75 A49 0.01407 0.00927 0.000001000.00000 76 A50 0.00080 -0.01811 0.000001000.00000 77 A51 -0.01513 0.00912 0.000001000.00000 78 D1 0.06021 -0.02755 0.000001000.00000 79 D2 0.07174 -0.06306 0.000001000.00000 80 D3 0.03944 -0.00922 0.000001000.00000 81 D4 0.05097 -0.04474 0.000001000.00000 82 D5 -0.01870 0.00693 0.000001000.00000 83 D6 0.12321 -0.09975 0.000001000.00000 84 D7 -0.01884 -0.02328 0.000001000.00000 85 D8 0.00167 -0.00378 0.000001000.00000 86 D9 0.14358 -0.11045 0.000001000.00000 87 D10 0.00153 -0.03399 0.000001000.00000 88 D11 -0.01543 -0.01292 0.000001000.00000 89 D12 -0.16250 0.15172 0.000001000.00000 90 D13 -0.09706 0.06066 0.000001000.00000 91 D14 -0.00413 -0.04345 0.000001000.00000 92 D15 -0.15120 0.12119 0.000001000.00000 93 D16 -0.08576 0.03013 0.000001000.00000 94 D17 -0.19659 0.09330 0.000001000.00000 95 D18 -0.20099 0.09578 0.000001000.00000 96 D19 -0.20010 0.12531 0.000001000.00000 97 D20 -0.05419 -0.01911 0.000001000.00000 98 D21 -0.05859 -0.01663 0.000001000.00000 99 D22 -0.05770 0.01290 0.000001000.00000 100 D23 -0.06854 0.01676 0.000001000.00000 101 D24 -0.07294 0.01924 0.000001000.00000 102 D25 -0.07206 0.04877 0.000001000.00000 103 D26 0.02481 -0.00289 0.000001000.00000 104 D27 0.02740 -0.00502 0.000001000.00000 105 D28 0.00903 -0.01448 0.000001000.00000 106 D29 0.02504 0.00930 0.000001000.00000 107 D30 0.02763 0.00716 0.000001000.00000 108 D31 0.00926 -0.00229 0.000001000.00000 109 D32 0.03574 -0.00709 0.000001000.00000 110 D33 0.03833 -0.00923 0.000001000.00000 111 D34 0.01995 -0.01869 0.000001000.00000 112 D35 0.09390 -0.12693 0.000001000.00000 113 D36 0.09611 -0.10638 0.000001000.00000 114 D37 0.09533 -0.11119 0.000001000.00000 115 D38 -0.04758 0.03416 0.000001000.00000 116 D39 -0.04537 0.05472 0.000001000.00000 117 D40 -0.04615 0.04990 0.000001000.00000 118 D41 -0.01263 -0.00901 0.000001000.00000 119 D42 -0.01042 0.01155 0.000001000.00000 120 D43 -0.01121 0.00673 0.000001000.00000 121 D44 0.05501 -0.02360 0.000001000.00000 122 D45 0.04137 -0.01921 0.000001000.00000 123 D46 0.05856 -0.00623 0.000001000.00000 124 D47 0.04439 -0.02085 0.000001000.00000 125 D48 0.03074 -0.01645 0.000001000.00000 126 D49 0.04794 -0.00347 0.000001000.00000 127 D50 0.04165 -0.00918 0.000001000.00000 128 D51 0.02800 -0.00478 0.000001000.00000 129 D52 0.04520 0.00820 0.000001000.00000 130 D53 0.06382 0.02066 0.000001000.00000 131 D54 0.07167 0.00892 0.000001000.00000 132 D55 0.06891 -0.00335 0.000001000.00000 133 D56 0.08252 -0.01639 0.000001000.00000 134 D57 0.07124 -0.03094 0.000001000.00000 135 D58 0.07159 -0.02586 0.000001000.00000 136 D59 0.07189 0.01125 0.000001000.00000 137 D60 0.06061 -0.00330 0.000001000.00000 138 D61 0.06096 0.00179 0.000001000.00000 139 D62 0.07895 0.00317 0.000001000.00000 140 D63 0.06768 -0.01138 0.000001000.00000 141 D64 0.06803 -0.00630 0.000001000.00000 142 D65 -0.14473 0.06250 0.000001000.00000 143 D66 0.09654 -0.01279 0.000001000.00000 144 D67 -0.08865 0.11064 0.000001000.00000 145 D68 -0.04645 0.01999 0.000001000.00000 146 D69 0.06285 -0.10871 0.000001000.00000 147 D70 -0.08447 0.04249 0.000001000.00000 148 D71 -0.16382 0.10581 0.000001000.00000 149 D72 -0.05452 -0.02289 0.000001000.00000 150 D73 -0.20184 0.12830 0.000001000.00000 151 D74 0.00628 0.00100 0.000001000.00000 152 D75 0.11558 -0.12770 0.000001000.00000 153 D76 -0.03174 0.02349 0.000001000.00000 154 D77 0.09492 -0.00389 0.000001000.00000 155 D78 0.09163 -0.01353 0.000001000.00000 156 D79 0.20567 -0.09381 0.000001000.00000 157 D80 0.20238 -0.10345 0.000001000.00000 158 D81 0.04616 0.01118 0.000001000.00000 159 D82 0.04287 0.00154 0.000001000.00000 160 D83 0.01265 -0.02253 0.000001000.00000 161 D84 0.02206 -0.03264 0.000001000.00000 162 D85 0.00159 -0.03151 0.000001000.00000 163 D86 0.01100 -0.04161 0.000001000.00000 164 D87 -0.14253 0.12711 0.000001000.00000 165 D88 -0.13312 0.11700 0.000001000.00000 166 D89 -0.03774 -0.02305 0.000001000.00000 167 D90 -0.03979 -0.03099 0.000001000.00000 168 D91 0.01749 0.03966 0.000001000.00000 169 D92 0.02463 0.03121 0.000001000.00000 RFO step: Lambda0=2.199808505D-03 Lambda=-1.33509636D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04633634 RMS(Int)= 0.00185323 Iteration 2 RMS(Cart)= 0.00166804 RMS(Int)= 0.00077283 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.00077282 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06875 0.00431 0.00000 0.01175 0.01175 2.08050 R2 2.64576 0.00069 0.00000 0.00060 0.00094 2.64670 R3 2.65605 -0.01533 0.00000 -0.02934 -0.02921 2.62684 R4 2.06688 0.00440 0.00000 0.01094 0.01094 2.07782 R5 2.64643 -0.01032 0.00000 -0.00830 -0.00807 2.63836 R6 2.06820 0.00405 0.00000 0.01376 0.01376 2.08196 R7 2.84126 -0.00530 0.00000 -0.01352 -0.01403 2.82723 R8 4.11294 0.00838 0.00000 -0.02174 -0.02103 4.09191 R9 2.06573 0.00434 0.00000 0.01431 0.01431 2.08004 R10 2.83823 -0.00505 0.00000 -0.01260 -0.01267 2.82556 R11 4.10394 0.01272 0.00000 -0.04122 -0.04267 4.06128 R12 2.09448 0.00821 0.00000 0.02210 0.02210 2.11658 R13 2.09154 0.01147 0.00000 0.03335 0.03410 2.12564 R14 2.87614 -0.00221 0.00000 -0.00576 -0.00497 2.87118 R15 3.67367 0.00303 0.00000 0.13784 0.13909 3.81276 R16 2.09370 0.00820 0.00000 0.02026 0.02026 2.11396 R17 2.09967 0.00833 0.00000 0.02496 0.02496 2.12463 R18 2.06761 0.00012 0.00000 0.00000 -0.00146 2.06615 R19 2.67623 -0.00609 0.00000 -0.00917 -0.00991 2.66631 R20 2.82570 -0.00382 0.00000 -0.01591 -0.01590 2.80980 R21 2.05450 0.00308 0.00000 0.01125 0.01125 2.06575 R22 2.81310 -0.00065 0.00000 0.00504 0.00519 2.81829 R23 2.31213 -0.00670 0.00000 -0.00378 -0.00378 2.30835 R24 2.31417 -0.00696 0.00000 -0.00538 -0.00538 2.30879 R25 2.66028 -0.00103 0.00000 0.01119 0.01094 2.67122 R26 2.66421 -0.00340 0.00000 -0.00508 -0.00530 2.65891 A1 2.10047 -0.00139 0.00000 -0.00695 -0.00667 2.09379 A2 2.07903 0.00041 0.00000 0.01595 0.01623 2.09526 A3 2.08543 0.00109 0.00000 -0.00735 -0.00786 2.07757 A4 2.11572 -0.00077 0.00000 -0.00708 -0.00693 2.10879 A5 2.05776 -0.00070 0.00000 -0.00911 -0.00980 2.04796 A6 2.10340 0.00137 0.00000 0.01250 0.01250 2.11590 A7 2.04904 0.00087 0.00000 0.02634 0.02743 2.07647 A8 2.12645 0.00108 0.00000 0.00745 0.00596 2.13242 A9 1.59993 0.00183 0.00000 0.03362 0.03351 1.63344 A10 2.05178 -0.00212 0.00000 -0.03030 -0.03009 2.02169 A11 1.87461 -0.00286 0.00000 -0.07582 -0.07543 1.79918 A12 1.55698 0.00157 0.00000 0.03079 0.03004 1.58702 A13 2.11418 0.00096 0.00000 0.00031 0.00004 2.11422 A14 2.03495 -0.00077 0.00000 -0.00186 -0.00208 2.03286 A15 1.56328 0.00182 0.00000 0.06232 0.06290 1.62618 A16 2.06175 -0.00077 0.00000 -0.01192 -0.01183 2.04991 A17 1.72209 -0.00095 0.00000 -0.01340 -0.01381 1.70828 A18 1.78351 0.00073 0.00000 -0.01363 -0.01491 1.76860 A19 1.93044 -0.00013 0.00000 -0.01082 -0.00953 1.92091 A20 1.89873 0.00096 0.00000 0.01604 0.01499 1.91373 A21 1.95370 -0.00148 0.00000 0.00065 -0.00139 1.95231 A22 1.87676 -0.00094 0.00000 -0.01628 -0.01721 1.85956 A23 1.92683 0.00140 0.00000 0.00907 0.00880 1.93562 A24 1.87466 0.00022 0.00000 0.00116 0.00418 1.87884 A25 1.99950 -0.00259 0.00000 -0.06286 -0.06349 1.93601 A26 1.93554 0.00021 0.00000 0.00954 0.00873 1.94427 A27 1.95211 -0.00060 0.00000 -0.00571 -0.00643 1.94568 A28 1.86375 -0.00035 0.00000 -0.00050 0.00006 1.86381 A29 1.88646 0.00204 0.00000 0.03435 0.03514 1.92160 A30 1.92724 -0.00064 0.00000 -0.01766 -0.01801 1.90923 A31 1.89878 -0.00074 0.00000 -0.02193 -0.02191 1.87686 A32 1.55985 -0.00041 0.00000 -0.00828 -0.00802 1.55183 A33 1.82315 -0.00013 0.00000 0.00419 0.00386 1.82701 A34 1.78572 0.00119 0.00000 0.02398 0.02446 1.81018 A35 2.19524 0.00038 0.00000 0.00973 0.00892 2.20417 A36 2.12266 -0.00224 0.00000 -0.03095 -0.03013 2.09253 A37 1.85685 0.00151 0.00000 0.01167 0.01128 1.86813 A38 1.60741 0.00178 0.00000 0.02904 0.02894 1.63634 A39 1.94053 -0.00286 0.00000 -0.01396 -0.01431 1.92623 A40 1.43678 0.00265 0.00000 0.08045 0.08089 1.51767 A41 1.70708 0.00079 0.00000 -0.00132 -0.00070 1.70637 A42 2.19482 0.00071 0.00000 0.00317 0.00157 2.19639 A43 1.85877 0.00179 0.00000 0.00659 0.00606 1.86482 A44 2.16368 -0.00307 0.00000 -0.04068 -0.04196 2.12172 A45 1.86367 0.00318 0.00000 0.02008 0.01830 1.88197 A46 2.32259 0.00593 0.00000 0.02976 0.03023 2.35282 A47 1.91068 -0.00253 0.00000 -0.00852 -0.00953 1.90115 A48 2.04941 -0.00341 0.00000 -0.02091 -0.02042 2.02899 A49 2.31889 0.00660 0.00000 0.02760 0.02797 2.34686 A50 1.91672 -0.00355 0.00000 -0.01196 -0.01280 1.90392 A51 2.04707 -0.00304 0.00000 -0.01515 -0.01480 2.03228 D1 -0.03022 -0.00087 0.00000 -0.02269 -0.02251 -0.05273 D2 -3.05194 -0.00004 0.00000 0.01137 0.01126 -3.04068 D3 2.90544 -0.00021 0.00000 -0.01159 -0.01095 2.89449 D4 -0.11629 0.00062 0.00000 0.02247 0.02282 -0.09346 D5 -0.15829 0.00135 0.00000 0.08233 0.08206 -0.07623 D6 -2.93811 0.00232 0.00000 0.07753 0.07744 -2.86067 D7 1.77245 -0.00071 0.00000 0.02018 0.02056 1.79301 D8 -3.09649 0.00091 0.00000 0.07404 0.07320 -3.02329 D9 0.40687 0.00188 0.00000 0.06924 0.06859 0.47546 D10 -1.16575 -0.00115 0.00000 0.01189 0.01171 -1.15404 D11 2.98664 -0.00002 0.00000 -0.01045 -0.01040 2.97625 D12 -0.56182 -0.00179 0.00000 -0.04934 -0.04870 -0.61052 D13 1.24345 -0.00012 0.00000 -0.03290 -0.03309 1.21036 D14 -0.03596 0.00095 0.00000 0.02475 0.02492 -0.01104 D15 2.69876 -0.00082 0.00000 -0.01413 -0.01338 2.68537 D16 -1.77916 0.00085 0.00000 0.00230 0.00223 -1.77693 D17 2.15163 -0.00231 0.00000 -0.11710 -0.11782 2.03380 D18 -2.07392 -0.00295 0.00000 -0.13353 -0.13535 -2.20927 D19 -0.00501 -0.00296 0.00000 -0.12138 -0.12124 -0.12625 D20 -0.62766 -0.00193 0.00000 -0.13307 -0.13341 -0.76107 D21 1.42999 -0.00257 0.00000 -0.14950 -0.15094 1.27905 D22 -2.78429 -0.00258 0.00000 -0.13736 -0.13683 -2.92112 D23 -2.53504 0.00083 0.00000 -0.05839 -0.05926 -2.59430 D24 -0.47740 0.00019 0.00000 -0.07482 -0.07679 -0.55419 D25 1.59151 0.00018 0.00000 -0.06268 -0.06268 1.52883 D26 -2.97905 0.00092 0.00000 0.03325 0.03260 -2.94644 D27 1.08861 0.00067 0.00000 0.02490 0.02509 1.11369 D28 -0.84462 -0.00135 0.00000 0.00225 0.00238 -0.84224 D29 -0.89427 0.00193 0.00000 0.05811 0.05715 -0.83712 D30 -3.10980 0.00168 0.00000 0.04975 0.04963 -3.06017 D31 1.24016 -0.00033 0.00000 0.02711 0.02692 1.26708 D32 1.17784 -0.00020 0.00000 0.02494 0.02397 1.20180 D33 -1.03769 -0.00046 0.00000 0.01659 0.01645 -1.02125 D34 -2.97092 -0.00247 0.00000 -0.00605 -0.00626 -2.97718 D35 0.92918 0.00029 0.00000 -0.00712 -0.00819 0.92099 D36 3.03645 0.00262 0.00000 0.03941 0.03870 3.07516 D37 -1.17136 0.00116 0.00000 0.00917 0.00867 -1.16269 D38 -2.60665 -0.00101 0.00000 -0.04193 -0.04228 -2.64893 D39 -0.49938 0.00133 0.00000 0.00460 0.00461 -0.49477 D40 1.57600 -0.00014 0.00000 -0.02564 -0.02542 1.55057 D41 -0.74130 -0.00199 0.00000 -0.07112 -0.07212 -0.81342 D42 1.36597 0.00035 0.00000 -0.02460 -0.02523 1.34074 D43 -2.84184 -0.00112 0.00000 -0.05483 -0.05526 -2.89710 D44 -0.97886 0.00174 0.00000 0.04270 0.04261 -0.93625 D45 3.11471 0.00028 0.00000 0.01027 0.01070 3.12541 D46 0.96083 0.00325 0.00000 0.04527 0.04480 1.00563 D47 -3.09871 0.00053 0.00000 0.03267 0.03251 -3.06620 D48 0.99486 -0.00093 0.00000 0.00024 0.00060 0.99546 D49 -1.15901 0.00204 0.00000 0.03524 0.03470 -1.12431 D50 1.06585 0.00146 0.00000 0.05428 0.05400 1.11985 D51 -1.12376 0.00000 0.00000 0.02185 0.02209 -1.10168 D52 3.00554 0.00297 0.00000 0.05685 0.05619 3.06173 D53 0.05325 0.00088 0.00000 0.09051 0.08776 0.14101 D54 2.14456 0.00071 0.00000 0.07721 0.07475 2.21932 D55 -2.06473 0.00197 0.00000 0.07984 0.07814 -1.98660 D56 -0.61010 0.00161 0.00000 0.08634 0.08632 -0.52378 D57 -2.75579 0.00087 0.00000 0.06449 0.06420 -2.69160 D58 1.45228 0.00090 0.00000 0.08053 0.08042 1.53269 D59 -2.76877 0.00182 0.00000 0.09324 0.09323 -2.67554 D60 1.36872 0.00108 0.00000 0.07139 0.07110 1.43983 D61 -0.70639 0.00111 0.00000 0.08743 0.08732 -0.61907 D62 1.47303 0.00206 0.00000 0.10713 0.10666 1.57969 D63 -0.67266 0.00132 0.00000 0.08528 0.08453 -0.58813 D64 -2.74777 0.00135 0.00000 0.10133 0.10075 -2.64702 D65 0.95276 -0.00044 0.00000 -0.07797 -0.07633 0.87643 D66 0.97532 0.00028 0.00000 0.01241 0.01385 0.98917 D67 -2.71706 -0.00016 0.00000 -0.00739 -0.00636 -2.72342 D68 -0.08273 -0.00055 0.00000 -0.03217 -0.03209 -0.11482 D69 1.59071 0.00108 0.00000 0.06456 0.06486 1.65557 D70 -1.92356 -0.00113 0.00000 -0.02806 -0.02823 -1.95179 D71 -1.82627 -0.00007 0.00000 -0.02850 -0.02819 -1.85446 D72 -0.15283 0.00156 0.00000 0.06824 0.06876 -0.08407 D73 2.61608 -0.00065 0.00000 -0.02439 -0.02433 2.59176 D74 1.79844 0.00127 0.00000 0.00022 0.00086 1.79930 D75 -2.81131 0.00290 0.00000 0.09695 0.09781 -2.71349 D76 -0.04239 0.00068 0.00000 0.00433 0.00473 -0.03767 D77 -1.05542 -0.00070 0.00000 -0.05257 -0.05244 -1.10785 D78 2.04983 -0.00110 0.00000 -0.04171 -0.04127 2.00856 D79 0.63692 -0.00109 0.00000 -0.05622 -0.05591 0.58100 D80 -2.54102 -0.00149 0.00000 -0.04536 -0.04475 -2.58577 D81 -2.96314 -0.00153 0.00000 -0.07037 -0.07053 -3.03367 D82 0.14210 -0.00193 0.00000 -0.05951 -0.05936 0.08274 D83 1.03062 0.00307 0.00000 0.08167 0.08142 1.11203 D84 -2.07496 0.00282 0.00000 0.06441 0.06429 -2.01068 D85 3.03600 0.00080 0.00000 0.06796 0.06739 3.10339 D86 -0.06958 0.00055 0.00000 0.05069 0.05026 -0.01932 D87 -0.46990 -0.00038 0.00000 -0.01106 -0.00978 -0.47968 D88 2.70771 -0.00063 0.00000 -0.02833 -0.02691 2.68080 D89 -0.18400 0.00193 0.00000 0.08887 0.08933 -0.09467 D90 2.92768 0.00182 0.00000 0.09897 0.09932 3.02700 D91 0.15756 -0.00153 0.00000 -0.08644 -0.08644 0.07112 D92 -2.95433 -0.00196 0.00000 -0.10168 -0.10109 -3.05543 Item Value Threshold Converged? Maximum Force 0.015329 0.000450 NO RMS Force 0.003120 0.000300 NO Maximum Displacement 0.173613 0.001800 NO RMS Displacement 0.046334 0.001200 NO Predicted change in Energy=-8.249620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603625 0.128055 0.101825 2 1 0 -2.079742 0.739207 -0.680417 3 6 0 -1.676793 -1.269206 0.039282 4 1 0 -2.247456 -1.768430 -0.757022 5 6 0 -1.135985 0.727763 1.265414 6 1 0 -1.184156 1.824617 1.357007 7 6 0 -1.162975 -1.987240 1.120799 8 1 0 -1.323906 -3.072330 1.211571 9 6 0 -0.184085 0.037473 2.190462 10 1 0 0.785213 0.597148 2.232014 11 1 0 -0.601510 0.041832 3.234975 12 6 0 0.042871 -1.410792 1.791117 13 1 0 0.342219 -2.013570 2.684677 14 1 0 0.884811 -1.465557 1.048014 15 6 0 -2.823223 0.062455 2.448336 16 1 0 -2.497856 0.730636 3.250272 17 6 0 -2.729476 -1.345374 2.444756 18 1 0 -2.250457 -1.956978 3.213816 19 8 0 -4.479523 1.470297 1.208379 20 8 0 -4.265027 -2.962239 1.305715 21 8 0 -4.660245 -0.762422 1.216513 22 6 0 -4.001364 0.422703 1.615856 23 6 0 -3.885214 -1.853489 1.650846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100952 0.000000 3 C 1.400573 2.171188 0.000000 4 H 2.179172 2.514407 1.099536 0.000000 5 C 1.390063 2.162653 2.404944 3.399499 0.000000 6 H 2.151687 2.476143 3.398652 4.302291 1.101726 7 C 2.388924 3.393871 1.396159 2.179493 2.718985 8 H 3.398860 4.321889 2.179460 2.535441 3.805117 9 C 2.526996 3.511110 2.926289 4.025723 1.496105 10 H 3.234857 4.087836 3.788512 4.871075 2.154618 11 H 3.290639 4.242853 3.617666 4.682118 2.152983 12 C 2.816507 3.903392 2.458906 3.444781 2.497896 13 H 3.878659 4.976700 3.410074 4.314140 3.422616 14 H 3.102771 4.078852 2.760056 3.627807 2.990239 15 C 2.645343 3.286313 2.981805 3.736036 2.165343 16 H 3.327984 3.952874 3.870914 4.729318 2.407148 17 C 2.987953 3.812393 2.626832 3.265380 2.868441 18 H 3.801348 4.739579 3.298452 3.975314 3.499450 19 O 3.361081 3.140222 4.089861 4.397076 3.425472 20 O 4.252332 4.735071 3.342030 3.122604 4.838247 21 O 3.373190 3.537264 3.247105 3.275431 3.826676 22 C 2.851010 3.010926 3.278989 3.675297 2.902803 23 C 3.395826 3.926397 2.795648 2.913300 3.790736 6 7 8 9 10 6 H 0.000000 7 C 3.819227 0.000000 8 H 4.901099 1.100708 0.000000 9 C 2.211035 2.490355 3.453736 0.000000 10 H 2.480068 3.421885 4.353706 1.120045 0.000000 11 H 2.654160 2.983641 3.783388 1.124842 1.799253 12 C 3.487395 1.495220 2.228152 1.519361 2.185700 13 H 4.338688 2.170718 2.463126 2.174401 2.686447 14 H 3.898890 2.114445 2.736220 2.169521 2.380446 15 C 2.642490 2.952969 3.688417 2.651825 3.654245 16 H 2.550893 3.701812 4.471802 2.637652 3.439944 17 C 3.690536 2.149135 2.545339 2.907911 4.021404 18 H 4.345711 2.358867 2.472143 3.048767 4.086905 19 O 3.317691 4.791839 5.531129 4.633386 5.433937 20 O 5.692836 3.256922 2.944686 5.141511 6.247575 21 O 4.335402 3.706783 4.057938 4.650207 5.703744 22 C 3.157376 3.756242 4.421253 3.879458 4.829224 23 C 4.572802 2.776585 2.870337 4.191095 5.306248 11 12 13 14 15 11 H 0.000000 12 C 2.147108 0.000000 13 H 2.327687 1.118660 0.000000 14 H 3.043709 1.124305 1.809251 0.000000 15 C 2.356955 3.288904 3.792857 4.247968 0.000000 16 H 2.017626 3.629070 3.989561 4.595175 1.093359 17 C 2.660268 2.849111 3.152675 3.876648 1.410951 18 H 2.591276 2.753497 2.646726 3.842147 2.234308 19 O 4.602890 5.393729 6.129110 6.117273 2.502567 20 O 5.115451 4.604410 4.901860 5.369106 3.540219 21 O 4.603732 4.782244 5.361486 5.591998 2.360606 22 C 3.784919 4.443901 5.093576 5.269029 1.486881 23 C 4.109065 3.955441 4.354954 4.823591 2.331235 16 17 18 19 20 16 H 0.000000 17 C 2.238822 0.000000 18 H 2.699224 1.093148 0.000000 19 O 2.939972 3.538262 4.553760 0.000000 20 O 4.532276 2.503914 2.951253 4.438790 0.000000 21 O 3.322850 2.361415 3.350114 2.240036 2.236816 22 C 2.242025 2.330422 3.358874 1.221527 3.409331 23 C 3.340753 1.491376 2.264070 3.405368 1.221761 21 22 23 21 O 0.000000 22 C 1.413549 0.000000 23 C 1.407034 2.279422 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 0.816916 -0.789769 1.369691 2 1 0 0.310943 -1.392472 2.139650 3 6 0 0.744170 0.608152 1.415856 4 1 0 0.145335 1.116055 2.185538 5 6 0 1.326225 -1.401593 0.230151 6 1 0 1.279371 -2.499217 0.147528 7 6 0 1.299122 1.314736 0.347199 8 1 0 1.143758 2.399134 0.239949 9 6 0 2.313101 -0.721901 -0.665630 10 1 0 3.282193 -1.283472 -0.665736 11 1 0 1.934687 -0.735854 -1.724817 12 6 0 2.527882 0.729856 -0.272272 13 1 0 2.861320 1.323369 -1.159945 14 1 0 3.341791 0.790591 0.500984 15 6 0 -0.314703 -0.745285 -1.020978 16 1 0 0.038890 -1.421810 -1.803742 17 6 0 -0.218441 0.662363 -1.027643 18 1 0 0.289944 1.265643 -1.784327 19 8 0 -2.018552 -2.138304 0.170341 20 8 0 -1.792056 2.292723 0.037836 21 8 0 -2.194547 0.094509 0.133748 22 6 0 -1.523595 -1.095506 -0.229307 23 6 0 -1.401843 1.180048 -0.282146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2757075 0.8665266 0.6539967 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 469.9233149450 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.007291 -0.005131 -0.009001 Ang= -1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.448009374194E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-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 -0.000426746 -0.001666846 -0.002877496 2 1 0.000804257 0.000110923 -0.000828151 3 6 0.002173090 0.000591580 0.000114209 4 1 -0.000316005 0.000179775 -0.000179645 5 6 0.002956325 0.000814441 0.000883498 6 1 -0.002311792 0.000181444 0.002498302 7 6 0.002628878 0.001234941 -0.006364464 8 1 -0.000190515 -0.000063823 -0.000423914 9 6 -0.001223541 -0.001892117 -0.001075915 10 1 0.001407625 -0.000472314 -0.002586561 11 1 0.004574700 0.003076242 0.001963011 12 6 -0.003215127 -0.000027263 0.001938950 13 1 -0.000712474 -0.000535804 0.000756161 14 1 0.001761357 -0.000720646 0.000431838 15 6 -0.003134169 -0.002168701 0.001246522 16 1 -0.000472549 0.000851226 -0.000589596 17 6 -0.002337885 0.000283866 0.003565267 18 1 -0.001536157 0.000035009 0.000673614 19 8 -0.000584124 -0.003056990 0.002280181 20 8 -0.000665204 0.001555306 0.001612064 21 8 0.002627710 0.002618471 -0.001869518 22 6 -0.002945735 0.000808090 -0.002060565 23 6 0.001138082 -0.001736814 0.000892210 ------------------------------------------------------------------- Cartesian Forces: Max 0.006364464 RMS 0.001911750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005258707 RMS 0.000914030 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 --- -0.07289 0.00177 0.00431 0.00580 0.00708 Eigenvalues --- 0.00998 0.01137 0.01214 0.01514 0.01743 Eigenvalues --- 0.01828 0.01971 0.02197 0.02438 0.03040 Eigenvalues --- 0.03241 0.03287 0.03695 0.03758 0.03869 Eigenvalues --- 0.03899 0.04191 0.04287 0.04733 0.05326 Eigenvalues --- 0.05379 0.05873 0.06680 0.07024 0.07334 Eigenvalues --- 0.08086 0.09128 0.10311 0.10578 0.10790 Eigenvalues --- 0.11550 0.12451 0.14440 0.15462 0.20384 Eigenvalues --- 0.21355 0.25144 0.28237 0.29568 0.30356 Eigenvalues --- 0.30937 0.31349 0.33521 0.37121 0.38282 Eigenvalues --- 0.38859 0.39169 0.40112 0.40310 0.40914 Eigenvalues --- 0.41484 0.43314 0.44327 0.44714 0.48411 Eigenvalues --- 0.55665 0.94270 0.958951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 D12 1 0.56421 0.48153 -0.16391 -0.15868 0.15119 R3 R2 D73 D35 D87 1 -0.14927 0.14846 0.12995 -0.12903 0.12827 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00327 0.00054 0.00294 -0.07289 2 R2 -0.05808 0.14846 -0.00473 0.00177 3 R3 0.04621 -0.14927 0.00106 0.00431 4 R4 0.00312 0.00221 -0.00015 0.00580 5 R5 0.04618 -0.15868 -0.00338 0.00708 6 R6 0.00335 0.00276 0.00039 0.00998 7 R7 0.00296 -0.01203 -0.00161 0.01137 8 R8 -0.37452 0.48153 -0.00226 0.01214 9 R9 0.00324 -0.00373 -0.00086 0.01514 10 R10 -0.01166 -0.01750 -0.00059 0.01743 11 R11 -0.25125 0.56421 0.00084 0.01828 12 R12 0.00528 0.00129 -0.00012 0.01971 13 R13 0.01350 0.00693 -0.00119 0.02197 14 R14 0.00534 0.01313 -0.00040 0.02438 15 R15 0.22709 0.04994 -0.00110 0.03040 16 R16 0.00514 0.00031 0.00016 0.03241 17 R17 0.00573 0.00301 -0.00062 0.03287 18 R18 -0.00560 -0.00316 -0.00128 0.03695 19 R19 0.04919 -0.16391 -0.00049 0.03758 20 R20 -0.00671 0.01561 0.00087 0.03869 21 R21 0.00244 -0.01119 0.00016 0.03899 22 R22 -0.00366 0.00924 0.00103 0.04191 23 R23 -0.00389 -0.00221 0.00087 0.04287 24 R24 -0.00387 -0.00212 -0.00096 0.04733 25 R25 -0.00139 0.00831 -0.00033 0.05326 26 R26 -0.00556 0.00862 0.00018 0.05379 27 A1 0.00590 -0.03751 -0.00020 0.05873 28 A2 0.00685 0.02887 -0.00145 0.06680 29 A3 -0.01447 0.01107 0.00056 0.07024 30 A4 0.00868 -0.04378 0.00007 0.07334 31 A5 -0.01772 0.02511 -0.00286 0.08086 32 A6 0.00818 0.02301 0.00319 0.09128 33 A7 -0.01136 0.02892 -0.00059 0.10311 34 A8 -0.01901 0.01125 -0.00130 0.10578 35 A9 0.05980 -0.04252 0.00005 0.10790 36 A10 -0.01269 -0.00504 -0.00092 0.11550 37 A11 -0.02343 -0.01551 0.00087 0.12451 38 A12 0.08586 -0.04357 0.00067 0.14440 39 A13 -0.01046 0.01699 0.00100 0.15462 40 A14 -0.03953 0.04412 -0.00141 0.20384 41 A15 0.09453 -0.09289 0.00170 0.21355 42 A16 -0.00989 0.00610 0.00007 0.25144 43 A17 0.02358 -0.01673 -0.00189 0.28237 44 A18 0.01832 -0.04379 -0.00074 0.29568 45 A19 0.01464 -0.01687 0.00270 0.30356 46 A20 -0.00501 0.00175 -0.00271 0.30937 47 A21 -0.01047 0.01402 -0.00119 0.31349 48 A22 -0.00885 0.00922 0.00083 0.33521 49 A23 -0.00311 -0.02232 0.00226 0.37121 50 A24 0.01270 0.01494 -0.00035 0.38282 51 A25 -0.10181 0.08110 0.00090 0.38859 52 A26 -0.00609 0.01997 0.00012 0.39169 53 A27 0.01227 -0.00277 0.00020 0.40112 54 A28 -0.00863 -0.00826 0.00008 0.40310 55 A29 0.00050 0.00746 0.00047 0.40914 56 A30 0.00432 -0.01819 0.00091 0.41484 57 A31 -0.00256 0.00005 0.00062 0.43314 58 A32 0.08066 -0.06571 0.00164 0.44327 59 A33 0.02828 -0.01202 0.00136 0.44714 60 A34 0.04158 -0.02291 0.00132 0.48411 61 A35 -0.03547 0.02568 0.00067 0.55665 62 A36 -0.04046 0.00582 -0.00149 0.94270 63 A37 -0.00421 0.02163 -0.00333 0.95895 64 A38 -0.03007 0.03263 0.000001000.00000 65 A39 -0.02138 -0.00316 0.000001000.00000 66 A40 0.10784 -0.10683 0.000001000.00000 67 A41 0.04815 -0.03230 0.000001000.00000 68 A42 -0.02862 0.03993 0.000001000.00000 69 A43 -0.01063 0.03053 0.000001000.00000 70 A44 -0.02844 -0.00120 0.000001000.00000 71 A45 0.00889 -0.01999 0.000001000.00000 72 A46 0.00996 0.00520 0.000001000.00000 73 A47 -0.00178 -0.01533 0.000001000.00000 74 A48 -0.00821 0.00997 0.000001000.00000 75 A49 0.00729 0.00877 0.000001000.00000 76 A50 0.00341 -0.01852 0.000001000.00000 77 A51 -0.01082 0.00991 0.000001000.00000 78 D1 0.05744 -0.02805 0.000001000.00000 79 D2 0.06300 -0.06171 0.000001000.00000 80 D3 0.04818 -0.01061 0.000001000.00000 81 D4 0.05374 -0.04428 0.000001000.00000 82 D5 -0.01463 0.01619 0.000001000.00000 83 D6 0.12896 -0.09805 0.000001000.00000 84 D7 -0.00886 -0.02054 0.000001000.00000 85 D8 -0.00525 0.00629 0.000001000.00000 86 D9 0.13834 -0.10795 0.000001000.00000 87 D10 0.00052 -0.03044 0.000001000.00000 88 D11 -0.01204 -0.01430 0.000001000.00000 89 D12 -0.16069 0.15119 0.000001000.00000 90 D13 -0.09731 0.06069 0.000001000.00000 91 D14 -0.00649 -0.04188 0.000001000.00000 92 D15 -0.15514 0.12361 0.000001000.00000 93 D16 -0.09175 0.03311 0.000001000.00000 94 D17 -0.19825 0.08997 0.000001000.00000 95 D18 -0.20339 0.09233 0.000001000.00000 96 D19 -0.19747 0.12108 0.000001000.00000 97 D20 -0.05916 -0.02731 0.000001000.00000 98 D21 -0.06431 -0.02494 0.000001000.00000 99 D22 -0.05839 0.00380 0.000001000.00000 100 D23 -0.07446 0.01285 0.000001000.00000 101 D24 -0.07960 0.01521 0.000001000.00000 102 D25 -0.07368 0.04395 0.000001000.00000 103 D26 0.02400 0.00170 0.000001000.00000 104 D27 0.03079 -0.00240 0.000001000.00000 105 D28 0.00910 -0.01295 0.000001000.00000 106 D29 0.02555 0.01563 0.000001000.00000 107 D30 0.03234 0.01153 0.000001000.00000 108 D31 0.01065 0.00097 0.000001000.00000 109 D32 0.03230 -0.00340 0.000001000.00000 110 D33 0.03909 -0.00750 0.000001000.00000 111 D34 0.01740 -0.01806 0.000001000.00000 112 D35 0.09003 -0.12903 0.000001000.00000 113 D36 0.09518 -0.10677 0.000001000.00000 114 D37 0.09359 -0.11314 0.000001000.00000 115 D38 -0.05276 0.03259 0.000001000.00000 116 D39 -0.04762 0.05484 0.000001000.00000 117 D40 -0.04921 0.04847 0.000001000.00000 118 D41 -0.01753 -0.01097 0.000001000.00000 119 D42 -0.01239 0.01129 0.000001000.00000 120 D43 -0.01398 0.00492 0.000001000.00000 121 D44 0.05826 -0.02250 0.000001000.00000 122 D45 0.04807 -0.01975 0.000001000.00000 123 D46 0.06203 -0.00425 0.000001000.00000 124 D47 0.04664 -0.01892 0.000001000.00000 125 D48 0.03645 -0.01617 0.000001000.00000 126 D49 0.05041 -0.00067 0.000001000.00000 127 D50 0.04467 -0.00803 0.000001000.00000 128 D51 0.03448 -0.00529 0.000001000.00000 129 D52 0.04844 0.01022 0.000001000.00000 130 D53 0.05922 0.03237 0.000001000.00000 131 D54 0.06887 0.01852 0.000001000.00000 132 D55 0.06711 0.00500 0.000001000.00000 133 D56 0.08167 -0.01010 0.000001000.00000 134 D57 0.06984 -0.02609 0.000001000.00000 135 D58 0.07006 -0.01964 0.000001000.00000 136 D59 0.07251 0.01797 0.000001000.00000 137 D60 0.06068 0.00198 0.000001000.00000 138 D61 0.06091 0.00843 0.000001000.00000 139 D62 0.07742 0.01031 0.000001000.00000 140 D63 0.06559 -0.00567 0.000001000.00000 141 D64 0.06582 0.00078 0.000001000.00000 142 D65 -0.14409 0.05591 0.000001000.00000 143 D66 0.10295 -0.01663 0.000001000.00000 144 D67 -0.07715 0.10789 0.000001000.00000 145 D68 -0.04907 0.02100 0.000001000.00000 146 D69 0.06313 -0.10383 0.000001000.00000 147 D70 -0.09034 0.04502 0.000001000.00000 148 D71 -0.16245 0.10593 0.000001000.00000 149 D72 -0.05026 -0.01891 0.000001000.00000 150 D73 -0.20372 0.12995 0.000001000.00000 151 D74 0.00753 -0.00120 0.000001000.00000 152 D75 0.11972 -0.12604 0.000001000.00000 153 D76 -0.03375 0.02282 0.000001000.00000 154 D77 0.09499 -0.00813 0.000001000.00000 155 D78 0.09376 -0.01695 0.000001000.00000 156 D79 0.20398 -0.09878 0.000001000.00000 157 D80 0.20275 -0.10760 0.000001000.00000 158 D81 0.04780 0.00669 0.000001000.00000 159 D82 0.04657 -0.00212 0.000001000.00000 160 D83 0.00978 -0.01824 0.000001000.00000 161 D84 0.01745 -0.02940 0.000001000.00000 162 D85 0.00251 -0.02566 0.000001000.00000 163 D86 0.01018 -0.03681 0.000001000.00000 164 D87 -0.14328 0.12827 0.000001000.00000 165 D88 -0.13562 0.11712 0.000001000.00000 166 D89 -0.04087 -0.01867 0.000001000.00000 167 D90 -0.04157 -0.02564 0.000001000.00000 168 D91 0.01952 0.03448 0.000001000.00000 169 D92 0.02544 0.02553 0.000001000.00000 RFO step: Lambda0=1.181758197D-04 Lambda=-5.35042082D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05045250 RMS(Int)= 0.00226960 Iteration 2 RMS(Cart)= 0.00246271 RMS(Int)= 0.00092268 Iteration 3 RMS(Cart)= 0.00000676 RMS(Int)= 0.00092266 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08050 0.00030 0.00000 0.00082 0.00082 2.08131 R2 2.64670 -0.00114 0.00000 -0.01055 -0.01017 2.63653 R3 2.62684 0.00291 0.00000 0.02534 0.02561 2.65245 R4 2.07782 0.00021 0.00000 0.00212 0.00212 2.07994 R5 2.63836 -0.00055 0.00000 0.00181 0.00193 2.64029 R6 2.08196 0.00049 0.00000 0.00212 0.00212 2.08408 R7 2.82723 -0.00003 0.00000 0.00017 -0.00075 2.82648 R8 4.09191 0.00307 0.00000 -0.04361 -0.04232 4.04959 R9 2.08004 0.00006 0.00000 0.00153 0.00153 2.08157 R10 2.82556 0.00021 0.00000 -0.00625 -0.00637 2.81919 R11 4.06128 0.00526 0.00000 0.04924 0.04798 4.10926 R12 2.11658 0.00089 0.00000 0.00875 0.00875 2.12533 R13 2.12564 0.00065 0.00000 0.00809 0.00846 2.13410 R14 2.87118 -0.00013 0.00000 0.00480 0.00515 2.87632 R15 3.81276 0.00179 0.00000 0.11205 0.11288 3.92564 R16 2.11396 0.00070 0.00000 0.00564 0.00564 2.11961 R17 2.12463 0.00107 0.00000 0.00903 0.00903 2.13366 R18 2.06615 0.00079 0.00000 -0.00108 -0.00236 2.06379 R19 2.66631 -0.00010 0.00000 -0.00241 -0.00300 2.66332 R20 2.80980 0.00146 0.00000 0.01844 0.01838 2.82818 R21 2.06575 -0.00022 0.00000 -0.00149 -0.00149 2.06427 R22 2.81829 -0.00146 0.00000 -0.00833 -0.00828 2.81002 R23 2.30835 -0.00315 0.00000 -0.00040 -0.00040 2.30795 R24 2.30879 -0.00166 0.00000 -0.00029 -0.00029 2.30850 R25 2.67122 -0.00287 0.00000 -0.02051 -0.02054 2.65068 R26 2.65891 0.00015 0.00000 0.01706 0.01711 2.67602 A1 2.09379 -0.00012 0.00000 0.00834 0.00870 2.10250 A2 2.09526 0.00037 0.00000 0.00104 0.00134 2.09660 A3 2.07757 -0.00021 0.00000 -0.00778 -0.00842 2.06915 A4 2.10879 -0.00046 0.00000 -0.00432 -0.00387 2.10492 A5 2.04796 0.00023 0.00000 0.00606 0.00519 2.05315 A6 2.11590 0.00018 0.00000 -0.00287 -0.00247 2.11343 A7 2.07647 0.00030 0.00000 0.00348 0.00390 2.08037 A8 2.13242 -0.00039 0.00000 -0.01149 -0.01280 2.11962 A9 1.63344 0.00089 0.00000 0.03170 0.03256 1.66600 A10 2.02169 0.00003 0.00000 0.00404 0.00494 2.02663 A11 1.79918 -0.00091 0.00000 -0.05320 -0.05227 1.74692 A12 1.58702 0.00013 0.00000 0.02989 0.02817 1.61520 A13 2.11422 -0.00014 0.00000 -0.00573 -0.00564 2.10858 A14 2.03286 0.00006 0.00000 0.01834 0.01831 2.05117 A15 1.62618 0.00145 0.00000 0.04003 0.04117 1.66735 A16 2.04991 -0.00003 0.00000 -0.00162 -0.00187 2.04804 A17 1.70828 -0.00026 0.00000 -0.01275 -0.01295 1.69533 A18 1.76860 -0.00096 0.00000 -0.05314 -0.05478 1.71382 A19 1.92091 0.00003 0.00000 -0.01210 -0.00975 1.91116 A20 1.91373 0.00003 0.00000 -0.00997 -0.01239 1.90134 A21 1.95231 -0.00025 0.00000 0.01758 0.01438 1.96669 A22 1.85956 -0.00029 0.00000 -0.00189 -0.00270 1.85686 A23 1.93562 -0.00009 0.00000 -0.02159 -0.02163 1.91399 A24 1.87884 0.00059 0.00000 0.02788 0.03168 1.91052 A25 1.93601 -0.00005 0.00000 -0.04046 -0.04338 1.89264 A26 1.94427 0.00059 0.00000 0.01721 0.01449 1.95876 A27 1.94568 0.00017 0.00000 -0.00163 -0.00086 1.94482 A28 1.86381 -0.00049 0.00000 -0.00153 -0.00076 1.86306 A29 1.92160 -0.00003 0.00000 0.00252 0.00360 1.92519 A30 1.90923 -0.00017 0.00000 -0.00833 -0.00792 1.90131 A31 1.87686 -0.00012 0.00000 -0.00960 -0.01002 1.86684 A32 1.55183 -0.00069 0.00000 -0.00611 -0.00599 1.54585 A33 1.82701 0.00014 0.00000 0.01419 0.01391 1.84091 A34 1.81018 0.00095 0.00000 0.01146 0.01187 1.82205 A35 2.20417 0.00029 0.00000 -0.00036 -0.00151 2.20265 A36 2.09253 0.00006 0.00000 -0.00469 -0.00379 2.08873 A37 1.86813 -0.00047 0.00000 -0.00427 -0.00432 1.86381 A38 1.63634 0.00049 0.00000 0.03845 0.03708 1.67342 A39 1.92623 -0.00083 0.00000 -0.01801 -0.01862 1.90760 A40 1.51767 0.00087 0.00000 0.02822 0.02814 1.54581 A41 1.70637 0.00043 0.00000 -0.01890 -0.01824 1.68814 A42 2.19639 0.00026 0.00000 0.00344 0.00347 2.19986 A43 1.86482 -0.00001 0.00000 0.00496 0.00482 1.86965 A44 2.12172 -0.00052 0.00000 -0.00672 -0.00660 2.11512 A45 1.88197 0.00049 0.00000 0.00275 0.00213 1.88409 A46 2.35282 0.00109 0.00000 -0.00696 -0.00682 2.34599 A47 1.90115 -0.00004 0.00000 0.00381 0.00318 1.90432 A48 2.02899 -0.00105 0.00000 0.00373 0.00387 2.03286 A49 2.34686 0.00040 0.00000 0.00769 0.00782 2.35468 A50 1.90392 0.00013 0.00000 -0.00143 -0.00181 1.90211 A51 2.03228 -0.00052 0.00000 -0.00602 -0.00589 2.02639 D1 -0.05273 -0.00029 0.00000 -0.00654 -0.00661 -0.05934 D2 -3.04068 0.00004 0.00000 0.00186 0.00165 -3.03903 D3 2.89449 0.00001 0.00000 0.00289 0.00315 2.89764 D4 -0.09346 0.00034 0.00000 0.01128 0.01141 -0.08205 D5 -0.07623 0.00067 0.00000 0.05537 0.05487 -0.02136 D6 -2.86067 0.00087 0.00000 0.06746 0.06644 -2.79423 D7 1.79301 0.00020 0.00000 0.01307 0.01426 1.80727 D8 -3.02329 0.00042 0.00000 0.04510 0.04430 -2.97899 D9 0.47546 0.00063 0.00000 0.05719 0.05587 0.53133 D10 -1.15404 -0.00005 0.00000 0.00280 0.00369 -1.15035 D11 2.97625 -0.00011 0.00000 -0.03005 -0.02988 2.94637 D12 -0.61052 -0.00037 0.00000 -0.00342 -0.00277 -0.61329 D13 1.21036 -0.00068 0.00000 -0.03906 -0.03928 1.17108 D14 -0.01104 0.00029 0.00000 -0.02149 -0.02144 -0.03249 D15 2.68537 0.00002 0.00000 0.00514 0.00567 2.69104 D16 -1.77693 -0.00029 0.00000 -0.03051 -0.03085 -1.80778 D17 2.03380 -0.00155 0.00000 -0.15538 -0.15559 1.87821 D18 -2.20927 -0.00187 0.00000 -0.17064 -0.17154 -2.38081 D19 -0.12625 -0.00128 0.00000 -0.13119 -0.13075 -0.25701 D20 -0.76107 -0.00141 0.00000 -0.14366 -0.14431 -0.90537 D21 1.27905 -0.00172 0.00000 -0.15892 -0.16025 1.11879 D22 -2.92112 -0.00113 0.00000 -0.11947 -0.11947 -3.04059 D23 -2.59430 -0.00045 0.00000 -0.09974 -0.10072 -2.69503 D24 -0.55419 -0.00077 0.00000 -0.11500 -0.11667 -0.67086 D25 1.52883 -0.00017 0.00000 -0.07555 -0.07588 1.45294 D26 -2.94644 -0.00011 0.00000 0.01528 0.01449 -2.93195 D27 1.11369 -0.00022 0.00000 0.01509 0.01554 1.12923 D28 -0.84224 -0.00012 0.00000 0.01016 0.01034 -0.83190 D29 -0.83712 0.00028 0.00000 0.01743 0.01665 -0.82047 D30 -3.06017 0.00017 0.00000 0.01724 0.01769 -3.04248 D31 1.26708 0.00027 0.00000 0.01230 0.01250 1.27958 D32 1.20180 0.00022 0.00000 0.02243 0.02143 1.22323 D33 -1.02125 0.00011 0.00000 0.02223 0.02247 -0.99877 D34 -2.97718 0.00021 0.00000 0.01730 0.01728 -2.95990 D35 0.92099 -0.00004 0.00000 -0.07683 -0.07768 0.84331 D36 3.07516 0.00048 0.00000 -0.06218 -0.06287 3.01229 D37 -1.16269 0.00014 0.00000 -0.07552 -0.07581 -1.23850 D38 -2.64893 -0.00033 0.00000 -0.05254 -0.05275 -2.70168 D39 -0.49477 0.00019 0.00000 -0.03789 -0.03794 -0.53271 D40 1.55057 -0.00015 0.00000 -0.05123 -0.05088 1.49969 D41 -0.81342 -0.00122 0.00000 -0.09963 -0.10000 -0.91342 D42 1.34074 -0.00070 0.00000 -0.08498 -0.08519 1.25555 D43 -2.89710 -0.00104 0.00000 -0.09832 -0.09814 -2.99524 D44 -0.93625 0.00054 0.00000 0.04092 0.04098 -0.89527 D45 3.12541 0.00007 0.00000 0.02905 0.02950 -3.12828 D46 1.00563 0.00047 0.00000 0.03263 0.03322 1.03885 D47 -3.06620 0.00043 0.00000 0.04079 0.04062 -3.02558 D48 0.99546 -0.00004 0.00000 0.02892 0.02914 1.02460 D49 -1.12431 0.00037 0.00000 0.03250 0.03286 -1.09146 D50 1.11985 0.00081 0.00000 0.06117 0.05977 1.17962 D51 -1.10168 0.00034 0.00000 0.04930 0.04829 -1.05339 D52 3.06173 0.00075 0.00000 0.05289 0.05201 3.11374 D53 0.14101 0.00095 0.00000 0.13022 0.12611 0.26712 D54 2.21932 0.00083 0.00000 0.10937 0.10654 2.32586 D55 -1.98660 0.00087 0.00000 0.09752 0.09613 -1.89047 D56 -0.52378 0.00115 0.00000 0.13427 0.13517 -0.38861 D57 -2.69160 0.00053 0.00000 0.12234 0.12316 -2.56844 D58 1.53269 0.00080 0.00000 0.13755 0.13796 1.67065 D59 -2.67554 0.00137 0.00000 0.15307 0.15331 -2.52223 D60 1.43983 0.00074 0.00000 0.14114 0.14130 1.58113 D61 -0.61907 0.00101 0.00000 0.15635 0.15610 -0.46296 D62 1.57969 0.00142 0.00000 0.15081 0.15030 1.72998 D63 -0.58813 0.00080 0.00000 0.13888 0.13829 -0.44984 D64 -2.64702 0.00107 0.00000 0.15410 0.15309 -2.49394 D65 0.87643 -0.00029 0.00000 -0.12412 -0.12349 0.75294 D66 0.98917 0.00011 0.00000 0.04366 0.04549 1.03466 D67 -2.72342 -0.00031 0.00000 0.02148 0.02315 -2.70027 D68 -0.11482 -0.00050 0.00000 -0.02956 -0.02930 -0.14412 D69 1.65557 0.00012 0.00000 -0.00455 -0.00497 1.65060 D70 -1.95179 -0.00065 0.00000 -0.00277 -0.00309 -1.95488 D71 -1.85446 0.00017 0.00000 -0.03267 -0.03188 -1.88634 D72 -0.08407 0.00080 0.00000 -0.00767 -0.00756 -0.09162 D73 2.59176 0.00003 0.00000 -0.00588 -0.00568 2.58608 D74 1.79930 0.00044 0.00000 -0.01248 -0.01186 1.78745 D75 -2.71349 0.00106 0.00000 0.01252 0.01247 -2.70102 D76 -0.03767 0.00029 0.00000 0.01431 0.01435 -0.02331 D77 -1.10785 -0.00060 0.00000 -0.05679 -0.05700 -1.16486 D78 2.00856 -0.00037 0.00000 -0.02599 -0.02639 1.98217 D79 0.58100 -0.00083 0.00000 -0.05859 -0.05818 0.52282 D80 -2.58577 -0.00060 0.00000 -0.02780 -0.02757 -2.61334 D81 -3.03367 -0.00098 0.00000 -0.07573 -0.07583 -3.10950 D82 0.08274 -0.00075 0.00000 -0.04494 -0.04522 0.03753 D83 1.11203 0.00129 0.00000 0.06355 0.06377 1.17580 D84 -2.01068 0.00106 0.00000 0.04732 0.04733 -1.96334 D85 3.10339 0.00055 0.00000 0.03803 0.03788 3.14128 D86 -0.01932 0.00032 0.00000 0.02181 0.02145 0.00213 D87 -0.47968 0.00007 0.00000 0.04283 0.04272 -0.43696 D88 2.68080 -0.00016 0.00000 0.02661 0.02628 2.70708 D89 -0.09467 0.00093 0.00000 0.05852 0.05856 -0.03611 D90 3.02700 0.00115 0.00000 0.08270 0.08282 3.10982 D91 0.07112 -0.00072 0.00000 -0.04955 -0.04957 0.02154 D92 -3.05543 -0.00091 0.00000 -0.06264 -0.06269 -3.11812 Item Value Threshold Converged? Maximum Force 0.005259 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.242909 0.001800 NO RMS Displacement 0.050916 0.001200 NO Predicted change in Energy=-4.136662D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588487 0.149280 0.078441 2 1 0 -2.039126 0.775318 -0.707719 3 6 0 -1.644432 -1.242194 -0.006564 4 1 0 -2.186775 -1.731933 -0.829650 5 6 0 -1.153713 0.731114 1.279513 6 1 0 -1.250786 1.821261 1.415250 7 6 0 -1.166667 -1.977680 1.081055 8 1 0 -1.349373 -3.061542 1.153197 9 6 0 -0.167215 0.042230 2.167999 10 1 0 0.825934 0.566046 2.103472 11 1 0 -0.509402 0.138856 3.239880 12 6 0 0.006636 -1.429734 1.821818 13 1 0 0.220763 -2.024801 2.748174 14 1 0 0.901793 -1.543287 1.143118 15 6 0 -2.819736 0.057551 2.446953 16 1 0 -2.499925 0.733194 3.243153 17 6 0 -2.725480 -1.348594 2.460516 18 1 0 -2.246804 -1.953249 3.234154 19 8 0 -4.536408 1.448425 1.260193 20 8 0 -4.274418 -2.984938 1.368856 21 8 0 -4.641436 -0.781289 1.198112 22 6 0 -4.017880 0.402527 1.619139 23 6 0 -3.874565 -1.872001 1.675145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101384 0.000000 3 C 1.395191 2.172040 0.000000 4 H 2.172911 2.514553 1.100659 0.000000 5 C 1.403614 2.176006 2.405981 3.403291 0.000000 6 H 2.167169 2.494489 3.400187 4.305908 1.102845 7 C 2.388959 3.397042 1.397181 2.179864 2.716085 8 H 3.394356 4.319752 2.177643 2.529977 3.799800 9 C 2.529372 3.508735 2.925857 4.026435 1.495709 10 H 3.178659 4.019348 3.718157 4.791693 2.150618 11 H 3.340544 4.281201 3.706075 4.782731 2.146846 12 C 2.842018 3.930134 2.470663 3.454368 2.511925 13 H 3.889408 4.989084 3.417603 4.322365 3.411923 14 H 3.193715 4.177383 2.809926 3.669694 3.068649 15 C 2.670999 3.328137 3.015033 3.786690 2.142950 16 H 3.344709 3.977877 3.898037 4.771022 2.380793 17 C 3.034907 3.875538 2.695639 3.355941 2.861888 18 H 3.848705 4.798601 3.372047 4.070269 3.495894 19 O 3.431407 3.249949 4.148208 4.472460 3.457967 20 O 4.324664 4.842336 3.441768 3.280504 4.853435 21 O 3.382324 3.581512 3.262776 3.322785 3.802394 22 C 2.887877 3.077126 3.313801 3.728999 2.902890 23 C 3.444009 4.006891 2.863267 3.023616 3.786261 6 7 8 9 10 6 H 0.000000 7 C 3.814540 0.000000 8 H 4.890823 1.101518 0.000000 9 C 2.214883 2.502077 3.472855 0.000000 10 H 2.522297 3.389150 4.335248 1.124674 0.000000 11 H 2.590253 3.093905 3.911821 1.129317 1.804727 12 C 3.509327 1.491850 2.224547 1.522085 2.175710 13 H 4.328318 2.169440 2.466598 2.181685 2.737583 14 H 4.003478 2.114492 2.715317 2.169568 2.318905 15 C 2.576177 2.956430 3.683003 2.667192 3.696952 16 H 2.466874 3.714981 4.482378 2.659873 3.519681 17 C 3.649011 2.174525 2.556744 2.926547 4.050416 18 H 4.306668 2.408967 2.522711 3.072997 4.131224 19 O 3.310341 4.808891 5.523444 4.678818 5.499493 20 O 5.678385 3.279560 2.933985 5.164445 6.258014 21 O 4.279827 3.676828 4.004903 4.651614 5.703255 22 C 3.116278 3.752910 4.397477 3.906236 4.870714 23 C 4.537835 2.774315 2.839724 4.201385 5.312460 11 12 13 14 15 11 H 0.000000 12 C 2.176619 0.000000 13 H 2.335879 1.121647 0.000000 14 H 3.036031 1.129085 1.808828 0.000000 15 C 2.443970 3.254411 3.697508 4.255872 0.000000 16 H 2.077362 3.602957 3.905598 4.600456 1.092111 17 C 2.780453 2.806951 3.036504 3.864007 1.409366 18 H 2.719467 2.710489 2.515986 3.801862 2.234112 19 O 4.674495 5.407260 6.075201 6.207904 2.507965 20 O 5.237763 4.577254 4.799066 5.377962 3.540499 21 O 4.699914 4.734349 5.252618 5.595627 2.362593 22 C 3.873725 4.426623 5.013257 5.311871 1.496608 23 C 4.220932 3.909071 4.236326 4.817126 2.330564 16 17 18 19 20 16 H 0.000000 17 C 2.235450 0.000000 18 H 2.698357 1.092362 0.000000 19 O 2.931032 3.541687 4.550845 0.000000 20 O 4.526182 2.503708 2.941927 4.442426 0.000000 21 O 3.325947 2.363553 3.354582 2.233050 2.240518 22 C 2.247432 2.333375 3.360754 1.221317 3.406372 23 C 3.336965 1.486997 2.255376 3.411077 1.221606 21 22 23 21 O 0.000000 22 C 1.402678 0.000000 23 C 1.416087 2.279727 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 0.855463 -0.821715 1.382097 2 1 0 0.387561 -1.447569 2.158255 3 6 0 0.792986 0.569745 1.462675 4 1 0 0.228929 1.059438 2.271063 5 6 0 1.321609 -1.404643 0.193385 6 1 0 1.231403 -2.495381 0.057661 7 6 0 1.295095 1.304504 0.385582 8 1 0 1.110760 2.387613 0.306601 9 6 0 2.327527 -0.714415 -0.671981 10 1 0 3.320452 -1.234862 -0.581829 11 1 0 2.012213 -0.814394 -1.751767 12 6 0 2.488072 0.758827 -0.324811 13 1 0 2.723094 1.352650 -1.246891 14 1 0 3.365836 0.876710 0.375522 15 6 0 -0.317237 -0.738943 -1.016269 16 1 0 0.024288 -1.415207 -1.802867 17 6 0 -0.227173 0.667469 -1.030554 18 1 0 0.268516 1.272059 -1.793456 19 8 0 -2.058220 -2.132906 0.130786 20 8 0 -1.807811 2.301048 0.018997 21 8 0 -2.171880 0.096580 0.185417 22 6 0 -1.534339 -1.086081 -0.217525 23 6 0 -1.396962 1.188779 -0.274915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2635940 0.8591751 0.6519069 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 468.9411044132 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004305 -0.003760 -0.000039 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.483749454528E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-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 0.002909359 0.004821663 0.007023900 2 1 0.000584027 -0.000276740 0.000352045 3 6 0.000907295 -0.000935001 0.001416359 4 1 0.000429691 0.000065901 0.000149786 5 6 -0.002637675 -0.004570943 -0.006328679 6 1 -0.000357028 -0.000784442 0.000665851 7 6 -0.001155581 0.001253724 -0.001090238 8 1 0.000314647 0.000231833 -0.000630273 9 6 -0.001065344 0.000580826 0.000624100 10 1 -0.001019618 -0.000651706 -0.001584016 11 1 0.004251134 0.000099324 -0.001992889 12 6 -0.000469460 0.000949810 0.000557798 13 1 -0.001590447 0.000779664 -0.000525116 14 1 -0.000506144 -0.000415091 0.001734392 15 6 -0.003266818 0.001427382 -0.003307105 16 1 -0.000452003 0.001028368 0.000897437 17 6 0.000025008 -0.002441748 -0.000984302 18 1 -0.000205419 0.000025077 0.000061784 19 8 0.000291988 -0.001125919 0.000833397 20 8 0.000273894 0.002850652 0.000925844 21 8 0.002047440 -0.005882147 -0.000454685 22 6 0.003211355 0.002463410 0.002716809 23 6 -0.002520302 0.000506103 -0.001062201 ------------------------------------------------------------------- Cartesian Forces: Max 0.007023900 RMS 0.002118609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008171166 RMS 0.001017617 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 --- -0.07275 0.00156 0.00501 0.00587 0.00677 Eigenvalues --- 0.00998 0.01137 0.01227 0.01515 0.01744 Eigenvalues --- 0.01825 0.01970 0.02195 0.02437 0.03022 Eigenvalues --- 0.03237 0.03289 0.03684 0.03752 0.03855 Eigenvalues --- 0.03895 0.04193 0.04282 0.04715 0.05313 Eigenvalues --- 0.05379 0.05874 0.06660 0.07018 0.07309 Eigenvalues --- 0.08043 0.09105 0.10315 0.10565 0.10780 Eigenvalues --- 0.11483 0.12409 0.14364 0.15450 0.20323 Eigenvalues --- 0.21300 0.25099 0.28147 0.29527 0.30255 Eigenvalues --- 0.30885 0.31246 0.33482 0.37155 0.38256 Eigenvalues --- 0.38820 0.39165 0.40112 0.40309 0.40913 Eigenvalues --- 0.41489 0.43288 0.44327 0.44708 0.48414 Eigenvalues --- 0.55641 0.94260 0.959071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 D12 1 0.56644 0.48026 -0.16381 -0.15948 0.15198 R3 R2 D73 D35 D87 1 -0.14745 0.14737 0.13000 -0.12922 0.12853 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00090 0.00058 0.00039 -0.07275 2 R2 -0.05332 0.14737 0.00325 0.00156 3 R3 0.05022 -0.14745 0.00050 0.00501 4 R4 0.00087 0.00227 0.00014 0.00587 5 R5 0.05031 -0.15948 -0.00150 0.00677 6 R6 0.00094 0.00280 0.00010 0.00998 7 R7 0.00607 -0.01295 -0.00043 0.01137 8 R8 -0.36410 0.48026 -0.00052 0.01227 9 R9 0.00090 -0.00369 -0.00015 0.01515 10 R10 -0.00869 -0.01739 0.00003 0.01744 11 R11 -0.25855 0.56644 0.00066 0.01825 12 R12 0.00156 0.00149 -0.00011 0.01970 13 R13 0.01021 0.00518 -0.00008 0.02195 14 R14 0.00770 0.01352 0.00003 0.02437 15 R15 0.22524 0.05044 -0.00031 0.03022 16 R16 0.00147 0.00050 0.00031 0.03237 17 R17 0.00169 0.00325 0.00041 0.03289 18 R18 -0.01057 -0.00061 -0.00033 0.03684 19 R19 0.04849 -0.16381 0.00006 0.03752 20 R20 -0.00292 0.01588 0.00048 0.03855 21 R21 0.00064 -0.01120 0.00030 0.03895 22 R22 -0.00084 0.00943 -0.00038 0.04193 23 R23 -0.00106 -0.00205 -0.00018 0.04282 24 R24 -0.00105 -0.00200 -0.00051 0.04715 25 R25 0.00176 0.00762 0.00025 0.05313 26 R26 -0.00240 0.01056 0.00099 0.05379 27 A1 0.00794 -0.03849 0.00123 0.05874 28 A2 0.00845 0.02819 -0.00043 0.06660 29 A3 -0.01685 0.01260 -0.00013 0.07018 30 A4 0.00923 -0.04368 0.00037 0.07309 31 A5 -0.01771 0.02548 -0.00115 0.08043 32 A6 0.00861 0.02271 -0.00035 0.09105 33 A7 -0.01112 0.02748 0.00243 0.10315 34 A8 -0.02443 0.01456 -0.00028 0.10565 35 A9 0.05714 -0.04103 -0.00044 0.10780 36 A10 -0.01013 -0.00543 -0.00005 0.11483 37 A11 -0.01396 -0.01657 -0.00114 0.12409 38 A12 0.08303 -0.04491 -0.00006 0.14364 39 A13 -0.01114 0.01644 0.00087 0.15450 40 A14 -0.03878 0.04268 0.00300 0.20323 41 A15 0.09311 -0.09235 0.00171 0.21300 42 A16 -0.00633 0.00357 -0.00100 0.25099 43 A17 0.02649 -0.01678 -0.00003 0.28147 44 A18 0.01657 -0.04333 -0.00071 0.29527 45 A19 0.01940 -0.01816 -0.00103 0.30255 46 A20 -0.00979 -0.00037 0.00404 0.30885 47 A21 -0.01551 0.01691 -0.00158 0.31246 48 A22 -0.00835 0.01111 0.00202 0.33482 49 A23 -0.00660 -0.02250 -0.00579 0.37155 50 A24 0.02125 0.01290 -0.00104 0.38256 51 A25 -0.09501 0.07798 -0.00203 0.38820 52 A26 -0.00765 0.01887 0.00101 0.39165 53 A27 0.01276 -0.00206 -0.00019 0.40112 54 A28 -0.00846 -0.00831 0.00019 0.40309 55 A29 0.00016 0.00660 -0.00084 0.40913 56 A30 0.00439 -0.01682 -0.00189 0.41489 57 A31 -0.00130 -0.00026 -0.00143 0.43288 58 A32 0.08338 -0.06547 -0.00306 0.44327 59 A33 0.02486 -0.01045 -0.00198 0.44708 60 A34 0.04361 -0.02548 -0.00498 0.48414 61 A35 -0.04041 0.02604 -0.00339 0.55641 62 A36 -0.03929 0.00645 0.00084 0.94260 63 A37 -0.00431 0.02282 -0.00363 0.95907 64 A38 -0.03567 0.03246 0.000001000.00000 65 A39 -0.01813 -0.00341 0.000001000.00000 66 A40 0.10406 -0.10708 0.000001000.00000 67 A41 0.05003 -0.03179 0.000001000.00000 68 A42 -0.03122 0.04010 0.000001000.00000 69 A43 -0.01073 0.02987 0.000001000.00000 70 A44 -0.02513 -0.00116 0.000001000.00000 71 A45 0.00564 -0.01916 0.000001000.00000 72 A46 0.00181 0.00518 0.000001000.00000 73 A47 0.00110 -0.01577 0.000001000.00000 74 A48 -0.00292 0.01063 0.000001000.00000 75 A49 -0.00022 0.00851 0.000001000.00000 76 A50 0.00600 -0.01803 0.000001000.00000 77 A51 -0.00580 0.00955 0.000001000.00000 78 D1 0.05809 -0.02692 0.000001000.00000 79 D2 0.05645 -0.06020 0.000001000.00000 80 D3 0.05615 -0.00967 0.000001000.00000 81 D4 0.05451 -0.04296 0.000001000.00000 82 D5 -0.01666 0.01757 0.000001000.00000 83 D6 0.12873 -0.09627 0.000001000.00000 84 D7 -0.00130 -0.01982 0.000001000.00000 85 D8 -0.01469 0.00765 0.000001000.00000 86 D9 0.13070 -0.10620 0.000001000.00000 87 D10 0.00067 -0.02975 0.000001000.00000 88 D11 -0.01017 -0.01420 0.000001000.00000 89 D12 -0.16006 0.15198 0.000001000.00000 90 D13 -0.09768 0.06014 0.000001000.00000 91 D14 -0.01186 -0.04117 0.000001000.00000 92 D15 -0.16175 0.12501 0.000001000.00000 93 D16 -0.09937 0.03317 0.000001000.00000 94 D17 -0.19518 0.08920 0.000001000.00000 95 D18 -0.19991 0.09223 0.000001000.00000 96 D19 -0.19006 0.11952 0.000001000.00000 97 D20 -0.05394 -0.02777 0.000001000.00000 98 D21 -0.05867 -0.02475 0.000001000.00000 99 D22 -0.04882 0.00255 0.000001000.00000 100 D23 -0.07919 0.01470 0.000001000.00000 101 D24 -0.08393 0.01772 0.000001000.00000 102 D25 -0.07408 0.04502 0.000001000.00000 103 D26 0.02159 0.00220 0.000001000.00000 104 D27 0.03223 -0.00181 0.000001000.00000 105 D28 0.00961 -0.01270 0.000001000.00000 106 D29 0.02212 0.01626 0.000001000.00000 107 D30 0.03276 0.01226 0.000001000.00000 108 D31 0.01015 0.00136 0.000001000.00000 109 D32 0.02825 -0.00164 0.000001000.00000 110 D33 0.03889 -0.00564 0.000001000.00000 111 D34 0.01627 -0.01654 0.000001000.00000 112 D35 0.08903 -0.12922 0.000001000.00000 113 D36 0.09319 -0.10789 0.000001000.00000 114 D37 0.09344 -0.11418 0.000001000.00000 115 D38 -0.05642 0.03383 0.000001000.00000 116 D39 -0.05225 0.05516 0.000001000.00000 117 D40 -0.05200 0.04887 0.000001000.00000 118 D41 -0.01816 -0.00896 0.000001000.00000 119 D42 -0.01399 0.01237 0.000001000.00000 120 D43 -0.01374 0.00608 0.000001000.00000 121 D44 0.05994 -0.02331 0.000001000.00000 122 D45 0.05407 -0.02060 0.000001000.00000 123 D46 0.06452 -0.00495 0.000001000.00000 124 D47 0.04686 -0.01770 0.000001000.00000 125 D48 0.04099 -0.01499 0.000001000.00000 126 D49 0.05144 0.00066 0.000001000.00000 127 D50 0.04351 -0.00779 0.000001000.00000 128 D51 0.03764 -0.00508 0.000001000.00000 129 D52 0.04808 0.01057 0.000001000.00000 130 D53 0.04837 0.03878 0.000001000.00000 131 D54 0.06159 0.02328 0.000001000.00000 132 D55 0.06028 0.00967 0.000001000.00000 133 D56 0.07836 -0.00819 0.000001000.00000 134 D57 0.06720 -0.02438 0.000001000.00000 135 D58 0.06608 -0.01791 0.000001000.00000 136 D59 0.06887 0.01969 0.000001000.00000 137 D60 0.05770 0.00350 0.000001000.00000 138 D61 0.05659 0.00997 0.000001000.00000 139 D62 0.07050 0.01174 0.000001000.00000 140 D63 0.05934 -0.00444 0.000001000.00000 141 D64 0.05822 0.00202 0.000001000.00000 142 D65 -0.14278 0.05327 0.000001000.00000 143 D66 0.11074 -0.02092 0.000001000.00000 144 D67 -0.06944 0.10352 0.000001000.00000 145 D68 -0.04967 0.02254 0.000001000.00000 146 D69 0.05877 -0.10310 0.000001000.00000 147 D70 -0.09440 0.04694 0.000001000.00000 148 D71 -0.16163 0.10560 0.000001000.00000 149 D72 -0.05320 -0.02004 0.000001000.00000 150 D73 -0.20636 0.13000 0.000001000.00000 151 D74 0.00811 -0.00116 0.000001000.00000 152 D75 0.11655 -0.12680 0.000001000.00000 153 D76 -0.03661 0.02323 0.000001000.00000 154 D77 0.09977 -0.00813 0.000001000.00000 155 D78 0.10005 -0.01645 0.000001000.00000 156 D79 0.21305 -0.09973 0.000001000.00000 157 D80 0.21334 -0.10805 0.000001000.00000 158 D81 0.05519 0.00537 0.000001000.00000 159 D82 0.05547 -0.00295 0.000001000.00000 160 D83 0.00200 -0.01716 0.000001000.00000 161 D84 0.00988 -0.02820 0.000001000.00000 162 D85 -0.00113 -0.02537 0.000001000.00000 163 D86 0.00676 -0.03640 0.000001000.00000 164 D87 -0.14750 0.12853 0.000001000.00000 165 D88 -0.13962 0.11750 0.000001000.00000 166 D89 -0.05137 -0.01883 0.000001000.00000 167 D90 -0.05116 -0.02547 0.000001000.00000 168 D91 0.02828 0.03439 0.000001000.00000 169 D92 0.03449 0.02569 0.000001000.00000 RFO step: Lambda0=2.085616747D-06 Lambda=-3.11736499D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05518827 RMS(Int)= 0.00248354 Iteration 2 RMS(Cart)= 0.00299260 RMS(Int)= 0.00080326 Iteration 3 RMS(Cart)= 0.00000466 RMS(Int)= 0.00080325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08131 -0.00065 0.00000 -0.00054 -0.00054 2.08077 R2 2.63653 0.00090 0.00000 0.00542 0.00541 2.64194 R3 2.65245 -0.00817 0.00000 -0.03846 -0.03873 2.61371 R4 2.07994 -0.00035 0.00000 -0.00043 -0.00043 2.07951 R5 2.64029 -0.00239 0.00000 -0.00657 -0.00629 2.63399 R6 2.08408 -0.00066 0.00000 0.00087 0.00087 2.08495 R7 2.82648 -0.00139 0.00000 -0.01577 -0.01675 2.80973 R8 4.04959 -0.00004 0.00000 0.08378 0.08379 4.13338 R9 2.08157 -0.00032 0.00000 0.00151 0.00151 2.08307 R10 2.81919 -0.00111 0.00000 -0.00309 -0.00328 2.81591 R11 4.10926 -0.00120 0.00000 -0.05975 -0.06031 4.04895 R12 2.12533 -0.00111 0.00000 0.00072 0.00072 2.12605 R13 2.13410 -0.00258 0.00000 -0.00883 -0.00906 2.12504 R14 2.87632 -0.00182 0.00000 -0.00015 0.00043 2.87675 R15 3.92564 0.00120 0.00000 0.05218 0.05353 3.97917 R16 2.11961 -0.00115 0.00000 -0.00073 -0.00073 2.11888 R17 2.13366 -0.00140 0.00000 -0.00283 -0.00283 2.13083 R18 2.06379 0.00119 0.00000 0.00426 0.00462 2.06841 R19 2.66332 0.00108 0.00000 -0.00133 -0.00225 2.66107 R20 2.82818 -0.00380 0.00000 -0.02346 -0.02348 2.80470 R21 2.06427 -0.00006 0.00000 0.00170 0.00170 2.06597 R22 2.81002 -0.00064 0.00000 0.00503 0.00489 2.81491 R23 2.30795 -0.00133 0.00000 -0.00402 -0.00402 2.30393 R24 2.30850 -0.00292 0.00000 -0.00221 -0.00221 2.30630 R25 2.65068 0.00266 0.00000 0.03211 0.03237 2.68304 R26 2.67602 -0.00442 0.00000 -0.03592 -0.03574 2.64028 A1 2.10250 -0.00046 0.00000 -0.00624 -0.00578 2.09672 A2 2.09660 -0.00051 0.00000 0.01076 0.01120 2.10780 A3 2.06915 0.00103 0.00000 -0.00112 -0.00220 2.06695 A4 2.10492 0.00028 0.00000 -0.00293 -0.00267 2.10225 A5 2.05315 -0.00035 0.00000 0.00487 0.00437 2.05752 A6 2.11343 0.00007 0.00000 -0.00198 -0.00174 2.11169 A7 2.08037 -0.00006 0.00000 0.00817 0.00827 2.08864 A8 2.11962 0.00026 0.00000 0.00427 0.00393 2.12355 A9 1.66600 0.00039 0.00000 0.00525 0.00651 1.67252 A10 2.02663 -0.00033 0.00000 -0.01003 -0.00970 2.01693 A11 1.74692 -0.00016 0.00000 -0.00344 -0.00327 1.74364 A12 1.61520 0.00015 0.00000 -0.00901 -0.01092 1.60428 A13 2.10858 0.00060 0.00000 -0.01243 -0.01309 2.09549 A14 2.05117 -0.00108 0.00000 0.01476 0.01476 2.06594 A15 1.66735 0.00035 0.00000 0.04574 0.04745 1.71480 A16 2.04804 0.00039 0.00000 -0.00680 -0.00590 2.04214 A17 1.69533 -0.00035 0.00000 0.00322 0.00334 1.69867 A18 1.71382 0.00020 0.00000 -0.03933 -0.04202 1.67180 A19 1.91116 -0.00030 0.00000 -0.01678 -0.01584 1.89532 A20 1.90134 0.00081 0.00000 0.00405 0.00199 1.90333 A21 1.96669 -0.00015 0.00000 0.01523 0.01393 1.98062 A22 1.85686 -0.00020 0.00000 0.00395 0.00424 1.86110 A23 1.91399 0.00019 0.00000 -0.00739 -0.00730 1.90669 A24 1.91052 -0.00035 0.00000 0.00040 0.00242 1.91294 A25 1.89264 -0.00002 0.00000 -0.01342 -0.01755 1.87508 A26 1.95876 0.00034 0.00000 0.00812 0.00440 1.96316 A27 1.94482 -0.00012 0.00000 -0.01171 -0.01097 1.93386 A28 1.86306 -0.00016 0.00000 0.00666 0.00812 1.87118 A29 1.92519 0.00018 0.00000 -0.00137 0.00022 1.92542 A30 1.90131 -0.00037 0.00000 0.00253 0.00306 1.90437 A31 1.86684 0.00010 0.00000 -0.00425 -0.00480 1.86204 A32 1.54585 -0.00015 0.00000 -0.00736 -0.00756 1.53829 A33 1.84091 -0.00002 0.00000 0.00089 0.00068 1.84159 A34 1.82205 0.00033 0.00000 -0.00971 -0.00924 1.81281 A35 2.20265 0.00007 0.00000 0.00319 0.00221 2.20486 A36 2.08873 0.00017 0.00000 0.00191 0.00271 2.09144 A37 1.86381 -0.00029 0.00000 0.00339 0.00344 1.86726 A38 1.67342 -0.00038 0.00000 0.04462 0.04252 1.71594 A39 1.90760 -0.00079 0.00000 -0.00401 -0.00466 1.90294 A40 1.54581 0.00018 0.00000 0.02697 0.02721 1.57302 A41 1.68814 0.00065 0.00000 -0.00204 -0.00172 1.68642 A42 2.19986 0.00017 0.00000 -0.01185 -0.01247 2.18739 A43 1.86965 0.00003 0.00000 -0.00055 -0.00017 1.86947 A44 2.11512 -0.00022 0.00000 0.00166 0.00168 2.11680 A45 1.88409 0.00032 0.00000 0.00269 0.00248 1.88657 A46 2.34599 0.00006 0.00000 0.01582 0.01599 2.36199 A47 1.90432 -0.00019 0.00000 -0.00629 -0.00663 1.89770 A48 2.03286 0.00013 0.00000 -0.00953 -0.00937 2.02349 A49 2.35468 0.00051 0.00000 -0.00401 -0.00376 2.35093 A50 1.90211 0.00014 0.00000 0.00182 0.00130 1.90341 A51 2.02639 -0.00065 0.00000 0.00220 0.00245 2.02884 D1 -0.05934 0.00010 0.00000 0.02242 0.02241 -0.03693 D2 -3.03903 0.00012 0.00000 0.02288 0.02279 -3.01624 D3 2.89764 0.00039 0.00000 0.04432 0.04441 2.94205 D4 -0.08205 0.00041 0.00000 0.04478 0.04479 -0.03726 D5 -0.02136 0.00013 0.00000 0.02740 0.02715 0.00579 D6 -2.79423 0.00063 0.00000 0.02187 0.02115 -2.77308 D7 1.80727 0.00016 0.00000 0.02855 0.02935 1.83662 D8 -2.97899 -0.00015 0.00000 0.00742 0.00686 -2.97212 D9 0.53133 0.00034 0.00000 0.00189 0.00087 0.53219 D10 -1.15035 -0.00012 0.00000 0.00857 0.00907 -1.14128 D11 2.94637 0.00002 0.00000 0.01019 0.01021 2.95658 D12 -0.61329 -0.00011 0.00000 -0.00299 -0.00204 -0.61533 D13 1.17108 0.00009 0.00000 -0.01964 -0.02027 1.15081 D14 -0.03249 0.00002 0.00000 0.01074 0.01068 -0.02180 D15 2.69104 -0.00011 0.00000 -0.00244 -0.00157 2.68947 D16 -1.80778 0.00009 0.00000 -0.01909 -0.01980 -1.82758 D17 1.87821 -0.00094 0.00000 -0.10179 -0.10175 1.77646 D18 -2.38081 -0.00089 0.00000 -0.10408 -0.10432 -2.48513 D19 -0.25701 -0.00087 0.00000 -0.09066 -0.09042 -0.34743 D20 -0.90537 -0.00051 0.00000 -0.11069 -0.11098 -1.01636 D21 1.11879 -0.00046 0.00000 -0.11299 -0.11355 1.00524 D22 -3.04059 -0.00044 0.00000 -0.09957 -0.09965 -3.14024 D23 -2.69503 -0.00035 0.00000 -0.10066 -0.10041 -2.79543 D24 -0.67086 -0.00031 0.00000 -0.10296 -0.10297 -0.77383 D25 1.45294 -0.00028 0.00000 -0.08954 -0.08907 1.36387 D26 -2.93195 0.00003 0.00000 -0.00443 -0.00563 -2.93758 D27 1.12923 0.00001 0.00000 -0.00553 -0.00561 1.12362 D28 -0.83190 0.00021 0.00000 -0.00571 -0.00595 -0.83785 D29 -0.82047 0.00004 0.00000 0.00470 0.00397 -0.81650 D30 -3.04248 0.00002 0.00000 0.00360 0.00400 -3.03848 D31 1.27958 0.00022 0.00000 0.00342 0.00365 1.28323 D32 1.22323 -0.00029 0.00000 -0.00807 -0.00876 1.21447 D33 -0.99877 -0.00031 0.00000 -0.00917 -0.00874 -1.00751 D34 -2.95990 -0.00011 0.00000 -0.00935 -0.00909 -2.96899 D35 0.84331 -0.00073 0.00000 -0.09241 -0.09297 0.75034 D36 3.01229 -0.00033 0.00000 -0.09702 -0.09772 2.91457 D37 -1.23850 -0.00036 0.00000 -0.10442 -0.10456 -1.34307 D38 -2.70168 -0.00079 0.00000 -0.10674 -0.10680 -2.80848 D39 -0.53271 -0.00039 0.00000 -0.11135 -0.11155 -0.64425 D40 1.49969 -0.00042 0.00000 -0.11875 -0.11840 1.38129 D41 -0.91342 -0.00097 0.00000 -0.12688 -0.12747 -1.04089 D42 1.25555 -0.00058 0.00000 -0.13148 -0.13222 1.12333 D43 -2.99524 -0.00061 0.00000 -0.13888 -0.13906 -3.13430 D44 -0.89527 0.00075 0.00000 0.01927 0.01893 -0.87634 D45 -3.12828 0.00068 0.00000 0.02167 0.02197 -3.10631 D46 1.03885 0.00085 0.00000 0.01677 0.01683 1.05568 D47 -3.02558 0.00013 0.00000 0.02187 0.02103 -3.00456 D48 1.02460 0.00005 0.00000 0.02427 0.02406 1.04867 D49 -1.09146 0.00023 0.00000 0.01938 0.01893 -1.07253 D50 1.17962 -0.00024 0.00000 0.03693 0.03530 1.21491 D51 -1.05339 -0.00032 0.00000 0.03933 0.03834 -1.01505 D52 3.11374 -0.00015 0.00000 0.03443 0.03320 -3.13625 D53 0.26712 0.00004 0.00000 0.13167 0.13085 0.39798 D54 2.32586 0.00000 0.00000 0.11618 0.11555 2.44141 D55 -1.89047 -0.00007 0.00000 0.10985 0.11056 -1.77991 D56 -0.38861 0.00049 0.00000 0.12346 0.12364 -0.26497 D57 -2.56844 0.00026 0.00000 0.13383 0.13457 -2.43387 D58 1.67065 0.00025 0.00000 0.13827 0.13845 1.80910 D59 -2.52223 0.00084 0.00000 0.13986 0.13974 -2.38249 D60 1.58113 0.00061 0.00000 0.15022 0.15067 1.73179 D61 -0.46296 0.00060 0.00000 0.15466 0.15454 -0.30842 D62 1.72998 0.00117 0.00000 0.13909 0.13742 1.86741 D63 -0.44984 0.00094 0.00000 0.14945 0.14835 -0.30149 D64 -2.49394 0.00093 0.00000 0.15389 0.15223 -2.34170 D65 0.75294 -0.00022 0.00000 -0.12240 -0.12175 0.63118 D66 1.03466 0.00054 0.00000 0.04519 0.04500 1.07966 D67 -2.70027 0.00035 0.00000 0.06431 0.06424 -2.63604 D68 -0.14412 0.00029 0.00000 0.00303 0.00309 -0.14103 D69 1.65060 -0.00002 0.00000 0.02973 0.02911 1.67972 D70 -1.95488 -0.00014 0.00000 0.00720 0.00698 -1.94790 D71 -1.88634 0.00048 0.00000 0.01063 0.01152 -1.87483 D72 -0.09162 0.00017 0.00000 0.03734 0.03754 -0.05408 D73 2.58608 0.00005 0.00000 0.01480 0.01541 2.60149 D74 1.78745 0.00053 0.00000 -0.00609 -0.00559 1.78186 D75 -2.70102 0.00022 0.00000 0.02061 0.02044 -2.68058 D76 -0.02331 0.00010 0.00000 -0.00192 -0.00170 -0.02501 D77 -1.16486 -0.00023 0.00000 -0.02077 -0.02083 -1.18569 D78 1.98217 -0.00035 0.00000 -0.02086 -0.02078 1.96139 D79 0.52282 -0.00016 0.00000 -0.03482 -0.03458 0.48825 D80 -2.61334 -0.00028 0.00000 -0.03491 -0.03452 -2.64786 D81 -3.10950 -0.00023 0.00000 -0.01897 -0.01900 -3.12850 D82 0.03753 -0.00035 0.00000 -0.01907 -0.01895 0.01857 D83 1.17580 0.00061 0.00000 0.03190 0.03228 1.20808 D84 -1.96334 0.00070 0.00000 0.02672 0.02726 -1.93609 D85 3.14128 0.00002 0.00000 0.02665 0.02657 -3.11534 D86 0.00213 0.00011 0.00000 0.02148 0.02154 0.02367 D87 -0.43696 0.00003 0.00000 0.00114 0.00099 -0.43597 D88 2.70708 0.00012 0.00000 -0.00403 -0.00404 2.70305 D89 -0.03611 0.00038 0.00000 0.03233 0.03241 -0.00371 D90 3.10982 0.00029 0.00000 0.03217 0.03236 -3.14101 D91 0.02154 -0.00034 0.00000 -0.03353 -0.03344 -0.01190 D92 -3.11812 -0.00027 0.00000 -0.03761 -0.03742 3.12765 Item Value Threshold Converged? Maximum Force 0.008171 0.000450 NO RMS Force 0.001018 0.000300 NO Maximum Displacement 0.328488 0.001800 NO RMS Displacement 0.055672 0.001200 NO Predicted change in Energy=-2.363784D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576910 0.184843 0.066327 2 1 0 -2.019580 0.809349 -0.725162 3 6 0 -1.625322 -1.209043 -0.030034 4 1 0 -2.134973 -1.692123 -0.877288 5 6 0 -1.144116 0.748165 1.253075 6 1 0 -1.248188 1.835048 1.411631 7 6 0 -1.189743 -1.953755 1.064723 8 1 0 -1.371799 -3.040324 1.101079 9 6 0 -0.153957 0.064332 2.126382 10 1 0 0.852957 0.540740 1.968541 11 1 0 -0.428971 0.241888 3.202204 12 6 0 -0.047407 -1.431876 1.866696 13 1 0 0.046935 -1.989349 2.834969 14 1 0 0.893596 -1.638837 1.280918 15 6 0 -2.818114 0.029411 2.463595 16 1 0 -2.483273 0.700501 3.260824 17 6 0 -2.712838 -1.374805 2.456045 18 1 0 -2.235147 -1.977143 3.233362 19 8 0 -4.563808 1.415421 1.325819 20 8 0 -4.271015 -3.009847 1.376950 21 8 0 -4.622953 -0.820104 1.201516 22 6 0 -4.015037 0.378813 1.658556 23 6 0 -3.867840 -1.896746 1.673477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101099 0.000000 3 C 1.398052 2.170841 0.000000 4 H 2.173671 2.508749 1.100432 0.000000 5 C 1.383117 2.164163 2.389266 3.387513 0.000000 6 H 2.154316 2.492586 3.389265 4.297263 1.103307 7 C 2.391714 3.395153 1.393850 2.175619 2.708861 8 H 3.393300 4.309844 2.167320 2.512771 3.798366 9 C 2.506620 3.488108 2.904570 4.003947 1.486845 10 H 3.106338 3.947107 3.632893 4.691710 2.131483 11 H 3.339872 4.275073 3.739494 4.826292 2.137020 12 C 2.862602 3.953515 2.477307 3.457615 2.516323 13 H 3.876773 4.977723 3.407868 4.316239 3.378605 14 H 3.302188 4.301693 2.871979 3.719264 3.138602 15 C 2.704005 3.378481 3.028978 3.819929 2.187289 16 H 3.360388 4.014342 3.900280 4.792696 2.413849 17 C 3.071414 3.920613 2.718594 3.397900 2.900866 18 H 3.890704 4.845712 3.407582 4.121737 3.541072 19 O 3.467305 3.323694 4.166636 4.517716 3.484941 20 O 4.379724 4.906536 3.496025 3.373524 4.890347 21 O 3.402492 3.625570 3.264013 3.357364 3.816337 22 C 2.918438 3.138363 3.329169 3.775437 2.922845 23 C 3.487737 4.061094 2.898926 3.090486 3.819812 6 7 8 9 10 6 H 0.000000 7 C 3.805100 0.000000 8 H 4.886816 1.102315 0.000000 9 C 2.200828 2.504525 3.489022 0.000000 10 H 2.529860 3.348434 4.304189 1.125058 0.000000 11 H 2.532870 3.157284 4.009558 1.124523 1.804045 12 C 3.510235 1.490116 2.219749 1.522311 2.170770 13 H 4.281267 2.159724 2.474617 2.181756 2.793156 14 H 4.083161 2.118069 2.669929 2.170936 2.285833 15 C 2.613737 2.922564 3.656712 2.685640 3.739425 16 H 2.496427 3.679830 4.460229 2.667842 3.581334 17 C 3.679559 2.142610 2.531456 2.954262 4.076992 18 H 4.338848 2.407574 2.534236 3.118394 4.180419 19 O 3.343171 4.775336 5.485718 4.681146 5.524446 20 O 5.710665 3.272164 2.912472 5.192533 6.261928 21 O 4.299188 3.618122 3.938206 4.648605 5.694367 22 C 3.136407 3.711576 4.357520 3.902012 4.880541 23 C 4.566994 2.747005 2.804573 4.224201 5.321121 11 12 13 14 15 11 H 0.000000 12 C 2.175007 0.000000 13 H 2.310793 1.121263 0.000000 14 H 2.996272 1.127589 1.804098 0.000000 15 C 2.509720 3.188802 3.524459 4.237755 0.000000 16 H 2.105687 3.524779 3.717337 4.560238 1.094557 17 C 2.895945 2.730404 2.852647 3.802237 1.408177 18 H 2.861353 2.636532 2.316628 3.703448 2.226803 19 O 4.689870 5.366333 5.926968 6.254101 2.502601 20 O 5.354123 4.535273 4.670325 5.344353 3.539606 21 O 4.766557 4.663941 5.083616 5.577539 2.360501 22 C 3.906593 4.366234 4.846829 5.320546 1.484182 23 C 4.328577 3.853458 4.084495 4.784547 2.331586 16 17 18 19 20 16 H 0.000000 17 C 2.237692 0.000000 18 H 2.689256 1.093262 0.000000 19 O 2.929844 3.533959 4.535513 0.000000 20 O 4.528983 2.503143 2.942363 4.435239 0.000000 21 O 3.336348 2.351611 3.341968 2.239759 2.224772 22 C 2.239877 2.325271 3.346424 1.219189 3.409962 23 C 3.344008 1.489585 2.259511 3.402307 1.220439 21 22 23 21 O 0.000000 22 C 1.419806 0.000000 23 C 1.397176 2.280364 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 0.912385 -0.837846 1.385444 2 1 0 0.482942 -1.479680 2.170330 3 6 0 0.811615 0.553140 1.483184 4 1 0 0.273873 1.015580 2.324570 5 6 0 1.380578 -1.382648 0.203497 6 1 0 1.318498 -2.472314 0.042066 7 6 0 1.233405 1.315415 0.395136 8 1 0 1.012057 2.394640 0.358026 9 6 0 2.355957 -0.661284 -0.656142 10 1 0 3.377600 -1.100726 -0.486171 11 1 0 2.101308 -0.846761 -1.735634 12 6 0 2.404205 0.837329 -0.392968 13 1 0 2.490285 1.399731 -1.359159 14 1 0 3.329474 1.077561 0.205047 15 6 0 -0.303196 -0.723494 -1.027216 16 1 0 0.066136 -1.380328 -1.821079 17 6 0 -0.249648 0.683621 -1.016306 18 1 0 0.215424 1.304561 -1.786608 19 8 0 -2.011115 -2.174787 0.086235 20 8 0 -1.880356 2.258334 0.045201 21 8 0 -2.153862 0.056822 0.212988 22 6 0 -1.496596 -1.118110 -0.237993 23 6 0 -1.432861 1.161342 -0.247766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577331 0.8604454 0.6538098 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 469.0207150598 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 -0.005084 -0.003544 -0.013574 Ang= -1.71 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) = -0.498704792631E-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 -0.002146312 -0.002478793 -0.007085280 2 1 -0.000203287 -0.000000413 0.000015300 3 6 -0.000688397 -0.001738334 -0.000296043 4 1 -0.000170618 0.000031259 0.000147768 5 6 0.000869263 0.006953816 0.004605166 6 1 -0.001053645 -0.000229791 0.000760756 7 6 0.001365122 -0.002075910 -0.002087941 8 1 0.000517830 -0.000181458 -0.000064648 9 6 0.003257643 -0.001547926 0.002969748 10 1 -0.000202158 -0.000151928 -0.000536642 11 1 0.002838832 0.000165984 0.000466082 12 6 0.000755099 0.000620380 0.000087843 13 1 -0.000571536 0.000503471 0.000117953 14 1 -0.000385713 -0.000136119 0.000784000 15 6 -0.000310228 -0.000507900 0.002991938 16 1 0.000385552 -0.000226687 -0.001346520 17 6 -0.000720488 0.000183611 0.002085427 18 1 -0.000030728 -0.000677090 -0.000625913 19 8 -0.000730771 0.000183345 0.000019676 20 8 -0.000157020 -0.003394072 -0.000027309 21 8 -0.002662195 0.011674732 -0.001404182 22 6 -0.003276975 -0.004206070 -0.003782009 23 6 0.003320732 -0.002764107 0.002204830 ------------------------------------------------------------------- Cartesian Forces: Max 0.011674732 RMS 0.002470566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008286367 RMS 0.001196221 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 --- -0.07263 0.00022 0.00500 0.00653 0.00674 Eigenvalues --- 0.01017 0.01136 0.01223 0.01514 0.01739 Eigenvalues --- 0.01820 0.01980 0.02190 0.02439 0.03007 Eigenvalues --- 0.03233 0.03288 0.03681 0.03745 0.03845 Eigenvalues --- 0.03893 0.04197 0.04279 0.04703 0.05296 Eigenvalues --- 0.05374 0.05873 0.06657 0.07015 0.07287 Eigenvalues --- 0.08020 0.09067 0.10366 0.10552 0.10777 Eigenvalues --- 0.11400 0.12374 0.14304 0.15450 0.20439 Eigenvalues --- 0.21267 0.25089 0.28053 0.29450 0.30163 Eigenvalues --- 0.30805 0.31199 0.33420 0.37229 0.38227 Eigenvalues --- 0.38762 0.39169 0.40111 0.40310 0.40914 Eigenvalues --- 0.41495 0.43260 0.44345 0.44683 0.48395 Eigenvalues --- 0.55681 0.94261 0.959311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 D12 1 0.56718 0.47992 -0.16335 -0.16007 0.15273 R2 R3 D73 D35 D87 1 0.14733 -0.14724 0.13031 -0.12999 0.12930 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00046 0.00059 0.00088 -0.07263 2 R2 -0.05112 0.14733 0.00245 0.00022 3 R3 0.05189 -0.14724 0.00030 0.00500 4 R4 -0.00045 0.00228 -0.00084 0.00653 5 R5 0.05350 -0.16007 -0.00048 0.00674 6 R6 -0.00050 0.00284 0.00076 0.01017 7 R7 0.00562 -0.01340 -0.00028 0.01136 8 R8 -0.35890 0.47992 -0.00039 0.01223 9 R9 -0.00048 -0.00365 -0.00002 0.01514 10 R10 -0.00531 -0.01902 -0.00011 0.01739 11 R11 -0.26670 0.56718 0.00031 0.01820 12 R12 -0.00082 0.00156 -0.00095 0.01980 13 R13 0.00770 0.00356 0.00030 0.02190 14 R14 0.00842 0.01348 0.00052 0.02439 15 R15 0.22195 0.05222 -0.00082 0.03007 16 R16 -0.00076 0.00055 0.00012 0.03233 17 R17 -0.00086 0.00326 -0.00034 0.03288 18 R18 -0.01321 0.00202 0.00065 0.03681 19 R19 0.04844 -0.16335 -0.00030 0.03745 20 R20 -0.00156 0.01544 -0.00021 0.03845 21 R21 -0.00035 -0.01116 -0.00057 0.03893 22 R22 0.00121 0.00949 -0.00078 0.04197 23 R23 0.00058 -0.00209 0.00100 0.04279 24 R24 0.00056 -0.00201 0.00010 0.04703 25 R25 0.00396 0.00838 -0.00059 0.05296 26 R26 -0.00052 0.01033 0.00046 0.05374 27 A1 0.00951 -0.03954 -0.00077 0.05873 28 A2 0.00972 0.02827 -0.00217 0.06657 29 A3 -0.01905 0.01328 0.00059 0.07015 30 A4 0.00949 -0.04336 -0.00023 0.07287 31 A5 -0.01773 0.02525 0.00059 0.08020 32 A6 0.00894 0.02260 -0.00040 0.09067 33 A7 -0.01139 0.02713 -0.00307 0.10366 34 A8 -0.02482 0.01534 0.00117 0.10552 35 A9 0.05488 -0.03980 0.00094 0.10777 36 A10 -0.00926 -0.00645 -0.00129 0.11400 37 A11 -0.00627 -0.01747 0.00080 0.12374 38 A12 0.07999 -0.04598 0.00121 0.14304 39 A13 -0.01442 0.01844 -0.00106 0.15450 40 A14 -0.03848 0.04150 -0.00719 0.20439 41 A15 0.09108 -0.08969 -0.00218 0.21267 42 A16 -0.00558 0.00401 0.00350 0.25089 43 A17 0.02959 -0.01751 0.00067 0.28053 44 A18 0.01698 -0.04408 -0.00055 0.29450 45 A19 0.02286 -0.01898 0.00280 0.30163 46 A20 -0.01393 -0.00161 -0.00266 0.30805 47 A21 -0.01970 0.01978 0.00267 0.31199 48 A22 -0.00825 0.01299 0.00020 0.33420 49 A23 -0.00791 -0.02315 0.00571 0.37229 50 A24 0.02744 0.01046 -0.00055 0.38227 51 A25 -0.09208 0.07558 0.00038 0.38762 52 A26 -0.00890 0.01615 -0.00207 0.39169 53 A27 0.01206 -0.00018 -0.00028 0.40111 54 A28 -0.00732 -0.00844 -0.00074 0.40310 55 A29 0.00062 0.00644 0.00068 0.40914 56 A30 0.00397 -0.01482 0.00190 0.41495 57 A31 -0.00030 -0.00087 0.00044 0.43260 58 A32 0.08561 -0.06576 0.00402 0.44345 59 A33 0.02330 -0.00938 -0.00075 0.44683 60 A34 0.04378 -0.02682 0.00287 0.48395 61 A35 -0.04302 0.02603 0.00540 0.55681 62 A36 -0.03572 0.00486 -0.00210 0.94261 63 A37 -0.00316 0.02287 0.00358 0.95931 64 A38 -0.04374 0.03427 0.000001000.00000 65 A39 -0.01543 -0.00389 0.000001000.00000 66 A40 0.10176 -0.10691 0.000001000.00000 67 A41 0.05264 -0.03171 0.000001000.00000 68 A42 -0.03399 0.04093 0.000001000.00000 69 A43 -0.01203 0.03033 0.000001000.00000 70 A44 -0.02566 0.00131 0.000001000.00000 71 A45 0.00406 -0.01870 0.000001000.00000 72 A46 -0.00245 0.00544 0.000001000.00000 73 A47 0.00225 -0.01589 0.000001000.00000 74 A48 0.00021 0.01048 0.000001000.00000 75 A49 -0.00493 0.00833 0.000001000.00000 76 A50 0.00801 -0.01783 0.000001000.00000 77 A51 -0.00307 0.00948 0.000001000.00000 78 D1 0.05844 -0.02439 0.000001000.00000 79 D2 0.05281 -0.05754 0.000001000.00000 80 D3 0.06058 -0.00775 0.000001000.00000 81 D4 0.05495 -0.04090 0.000001000.00000 82 D5 -0.02115 0.02025 0.000001000.00000 83 D6 0.12778 -0.09504 0.000001000.00000 84 D7 0.00237 -0.01792 0.000001000.00000 85 D8 -0.02326 0.01006 0.000001000.00000 86 D9 0.12567 -0.10523 0.000001000.00000 87 D10 0.00026 -0.02811 0.000001000.00000 88 D11 -0.00972 -0.01202 0.000001000.00000 89 D12 -0.16089 0.15273 0.000001000.00000 90 D13 -0.09817 0.06002 0.000001000.00000 91 D14 -0.01542 -0.03893 0.000001000.00000 92 D15 -0.16659 0.12582 0.000001000.00000 93 D16 -0.10386 0.03311 0.000001000.00000 94 D17 -0.19055 0.08842 0.000001000.00000 95 D18 -0.19539 0.09261 0.000001000.00000 96 D19 -0.18380 0.11847 0.000001000.00000 97 D20 -0.04709 -0.02880 0.000001000.00000 98 D21 -0.05194 -0.02460 0.000001000.00000 99 D22 -0.04035 0.00126 0.000001000.00000 100 D23 -0.07851 0.01439 0.000001000.00000 101 D24 -0.08335 0.01859 0.000001000.00000 102 D25 -0.07176 0.04444 0.000001000.00000 103 D26 0.01747 0.00349 0.000001000.00000 104 D27 0.03099 -0.00096 0.000001000.00000 105 D28 0.00800 -0.01189 0.000001000.00000 106 D29 0.01888 0.01711 0.000001000.00000 107 D30 0.03240 0.01265 0.000001000.00000 108 D31 0.00941 0.00173 0.000001000.00000 109 D32 0.02555 -0.00138 0.000001000.00000 110 D33 0.03906 -0.00583 0.000001000.00000 111 D34 0.01608 -0.01676 0.000001000.00000 112 D35 0.09146 -0.12999 0.000001000.00000 113 D36 0.09483 -0.10978 0.000001000.00000 114 D37 0.09666 -0.11577 0.000001000.00000 115 D38 -0.05696 0.03293 0.000001000.00000 116 D39 -0.05360 0.05314 0.000001000.00000 117 D40 -0.05176 0.04715 0.000001000.00000 118 D41 -0.01518 -0.01002 0.000001000.00000 119 D42 -0.01182 0.01018 0.000001000.00000 120 D43 -0.00998 0.00420 0.000001000.00000 121 D44 0.05997 -0.02336 0.000001000.00000 122 D45 0.05667 -0.02016 0.000001000.00000 123 D46 0.06467 -0.00443 0.000001000.00000 124 D47 0.04550 -0.01642 0.000001000.00000 125 D48 0.04219 -0.01323 0.000001000.00000 126 D49 0.05020 0.00251 0.000001000.00000 127 D50 0.04236 -0.00847 0.000001000.00000 128 D51 0.03906 -0.00527 0.000001000.00000 129 D52 0.04706 0.01046 0.000001000.00000 130 D53 0.03671 0.04569 0.000001000.00000 131 D54 0.05199 0.02958 0.000001000.00000 132 D55 0.05248 0.01498 0.000001000.00000 133 D56 0.07071 -0.00357 0.000001000.00000 134 D57 0.06099 -0.01997 0.000001000.00000 135 D58 0.05864 -0.01387 0.000001000.00000 136 D59 0.06037 0.02412 0.000001000.00000 137 D60 0.05066 0.00772 0.000001000.00000 138 D61 0.04831 0.01382 0.000001000.00000 139 D62 0.05925 0.01579 0.000001000.00000 140 D63 0.04954 -0.00061 0.000001000.00000 141 D64 0.04719 0.00549 0.000001000.00000 142 D65 -0.13565 0.04674 0.000001000.00000 143 D66 0.11513 -0.02414 0.000001000.00000 144 D67 -0.06722 0.10145 0.000001000.00000 145 D68 -0.04882 0.02315 0.000001000.00000 146 D69 0.05646 -0.10112 0.000001000.00000 147 D70 -0.09702 0.04755 0.000001000.00000 148 D71 -0.16164 0.10590 0.000001000.00000 149 D72 -0.05636 -0.01837 0.000001000.00000 150 D73 -0.20984 0.13031 0.000001000.00000 151 D74 0.00899 -0.00163 0.000001000.00000 152 D75 0.11427 -0.12590 0.000001000.00000 153 D76 -0.03921 0.02277 0.000001000.00000 154 D77 0.10534 -0.00818 0.000001000.00000 155 D78 0.10524 -0.01637 0.000001000.00000 156 D79 0.22285 -0.10128 0.000001000.00000 157 D80 0.22275 -0.10948 0.000001000.00000 158 D81 0.06203 0.00487 0.000001000.00000 159 D82 0.06193 -0.00333 0.000001000.00000 160 D83 -0.00478 -0.01635 0.000001000.00000 161 D84 0.00339 -0.02701 0.000001000.00000 162 D85 -0.00440 -0.02496 0.000001000.00000 163 D86 0.00378 -0.03562 0.000001000.00000 164 D87 -0.15337 0.12930 0.000001000.00000 165 D88 -0.14519 0.11864 0.000001000.00000 166 D89 -0.05973 -0.01872 0.000001000.00000 167 D90 -0.05980 -0.02513 0.000001000.00000 168 D91 0.03495 0.03406 0.000001000.00000 169 D92 0.04142 0.02563 0.000001000.00000 RFO step: Lambda0=1.074747049D-05 Lambda=-3.02925897D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05315798 RMS(Int)= 0.00250034 Iteration 2 RMS(Cart)= 0.00267531 RMS(Int)= 0.00090409 Iteration 3 RMS(Cart)= 0.00000743 RMS(Int)= 0.00090407 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08077 0.00007 0.00000 -0.00135 -0.00135 2.07943 R2 2.64194 0.00135 0.00000 -0.00008 0.00105 2.64299 R3 2.61371 0.00774 0.00000 0.04001 0.04050 2.65421 R4 2.07951 -0.00005 0.00000 0.00007 0.00007 2.07959 R5 2.63399 0.00082 0.00000 0.00198 0.00255 2.63655 R6 2.08495 -0.00002 0.00000 -0.00230 -0.00230 2.08265 R7 2.80973 0.00372 0.00000 0.01829 0.01763 2.82736 R8 4.13338 0.00019 0.00000 -0.10805 -0.10768 4.02570 R9 2.08307 0.00009 0.00000 -0.00060 -0.00060 2.08248 R10 2.81591 0.00213 0.00000 -0.00121 -0.00128 2.81463 R11 4.04895 0.00235 0.00000 0.07428 0.07327 4.12221 R12 2.12605 -0.00017 0.00000 0.00123 0.00123 2.12728 R13 2.12504 -0.00012 0.00000 0.00194 0.00301 2.12805 R14 2.87675 0.00063 0.00000 0.00040 0.00039 2.87714 R15 3.97917 0.00206 0.00000 0.12188 0.12249 4.10166 R16 2.11888 -0.00020 0.00000 0.00275 0.00275 2.12163 R17 2.13083 -0.00070 0.00000 -0.00212 -0.00212 2.12872 R18 2.06841 -0.00018 0.00000 -0.00859 -0.01003 2.05838 R19 2.66107 0.00080 0.00000 -0.00188 -0.00280 2.65827 R20 2.80470 0.00377 0.00000 0.02525 0.02531 2.83000 R21 2.06597 -0.00009 0.00000 -0.00272 -0.00272 2.06325 R22 2.81491 0.00059 0.00000 -0.00471 -0.00468 2.81023 R23 2.30393 0.00048 0.00000 0.00601 0.00601 2.30994 R24 2.30630 0.00315 0.00000 0.00056 0.00056 2.30686 R25 2.68304 -0.00502 0.00000 -0.05049 -0.05059 2.63245 R26 2.64028 0.00829 0.00000 0.06499 0.06486 2.70514 A1 2.09672 0.00042 0.00000 0.00837 0.00875 2.10547 A2 2.10780 0.00048 0.00000 -0.00495 -0.00462 2.10318 A3 2.06695 -0.00093 0.00000 -0.00520 -0.00598 2.06097 A4 2.10225 -0.00026 0.00000 0.00007 0.00042 2.10268 A5 2.05752 0.00054 0.00000 0.00163 0.00093 2.05846 A6 2.11169 -0.00029 0.00000 -0.00217 -0.00182 2.10987 A7 2.08864 0.00063 0.00000 0.00376 0.00439 2.09303 A8 2.12355 -0.00067 0.00000 -0.02500 -0.02701 2.09654 A9 1.67252 -0.00046 0.00000 0.03460 0.03557 1.70809 A10 2.01693 0.00020 0.00000 0.00977 0.01063 2.02756 A11 1.74364 -0.00018 0.00000 -0.04835 -0.04794 1.69570 A12 1.60428 0.00017 0.00000 0.04388 0.04317 1.64744 A13 2.09549 -0.00058 0.00000 0.00093 0.00134 2.09683 A14 2.06594 0.00062 0.00000 0.01433 0.01318 2.07911 A15 1.71480 -0.00005 0.00000 0.00075 0.00180 1.71660 A16 2.04214 0.00004 0.00000 -0.00638 -0.00586 2.03628 A17 1.69867 0.00047 0.00000 0.01244 0.01180 1.71047 A18 1.67180 -0.00060 0.00000 -0.03506 -0.03555 1.63625 A19 1.89532 0.00021 0.00000 -0.01065 -0.00848 1.88684 A20 1.90333 -0.00017 0.00000 0.00508 0.00434 1.90767 A21 1.98062 -0.00046 0.00000 -0.00057 -0.00420 1.97642 A22 1.86110 -0.00010 0.00000 -0.00236 -0.00332 1.85777 A23 1.90669 0.00029 0.00000 -0.00491 -0.00542 1.90127 A24 1.91294 0.00024 0.00000 0.01308 0.01666 1.92959 A25 1.87508 -0.00081 0.00000 -0.08657 -0.08675 1.78834 A26 1.96316 0.00111 0.00000 0.02177 0.01943 1.98259 A27 1.93386 -0.00006 0.00000 -0.01427 -0.01354 1.92031 A28 1.87118 -0.00047 0.00000 0.00271 0.00323 1.87441 A29 1.92542 -0.00084 0.00000 -0.01089 -0.00945 1.91597 A30 1.90437 0.00001 0.00000 0.00444 0.00424 1.90861 A31 1.86204 0.00022 0.00000 -0.00439 -0.00473 1.85731 A32 1.53829 -0.00087 0.00000 -0.01097 -0.01111 1.52718 A33 1.84159 0.00060 0.00000 0.02521 0.02471 1.86630 A34 1.81281 -0.00009 0.00000 -0.01667 -0.01589 1.79691 A35 2.20486 -0.00027 0.00000 -0.00248 -0.00322 2.20165 A36 2.09144 0.00035 0.00000 0.00852 0.00913 2.10057 A37 1.86726 0.00013 0.00000 -0.00467 -0.00450 1.86276 A38 1.71594 0.00115 0.00000 0.06335 0.06149 1.77743 A39 1.90294 0.00013 0.00000 -0.01602 -0.01631 1.88663 A40 1.57302 -0.00031 0.00000 -0.01815 -0.01830 1.55472 A41 1.68642 0.00024 0.00000 0.01073 0.01149 1.69791 A42 2.18739 0.00013 0.00000 0.01656 0.01640 2.20379 A43 1.86947 -0.00026 0.00000 0.00395 0.00398 1.87346 A44 2.11680 0.00014 0.00000 -0.00867 -0.00889 2.10791 A45 1.88657 -0.00055 0.00000 -0.00630 -0.00658 1.87999 A46 2.36199 -0.00020 0.00000 -0.02267 -0.02275 2.33924 A47 1.89770 0.00132 0.00000 0.01547 0.01537 1.91306 A48 2.02349 -0.00112 0.00000 0.00709 0.00701 2.03050 A49 2.35093 -0.00112 0.00000 0.00366 0.00368 2.35461 A50 1.90341 -0.00065 0.00000 -0.00807 -0.00812 1.89529 A51 2.02884 0.00177 0.00000 0.00440 0.00441 2.03326 D1 -0.03693 0.00004 0.00000 0.01252 0.01250 -0.02444 D2 -3.01624 0.00013 0.00000 0.01601 0.01583 -3.00041 D3 2.94205 -0.00011 0.00000 -0.00028 -0.00024 2.94181 D4 -0.03726 -0.00002 0.00000 0.00321 0.00309 -0.03417 D5 0.00579 0.00021 0.00000 0.01890 0.01869 0.02447 D6 -2.77308 -0.00033 0.00000 0.05393 0.05287 -2.72021 D7 1.83662 -0.00012 0.00000 -0.01581 -0.01480 1.82182 D8 -2.97212 0.00036 0.00000 0.03050 0.03011 -2.94201 D9 0.53219 -0.00017 0.00000 0.06552 0.06429 0.59649 D10 -1.14128 0.00003 0.00000 -0.00422 -0.00338 -1.14466 D11 2.95658 0.00005 0.00000 -0.01377 -0.01369 2.94289 D12 -0.61533 0.00027 0.00000 0.00743 0.00790 -0.60743 D13 1.15081 -0.00030 0.00000 -0.02933 -0.02930 1.12151 D14 -0.02180 0.00014 0.00000 -0.01048 -0.01057 -0.03238 D15 2.68947 0.00036 0.00000 0.01072 0.01102 2.70049 D16 -1.82758 -0.00021 0.00000 -0.02604 -0.02617 -1.85375 D17 1.77646 0.00018 0.00000 -0.15735 -0.15723 1.61923 D18 -2.48513 0.00009 0.00000 -0.16323 -0.16347 -2.64860 D19 -0.34743 -0.00004 0.00000 -0.14305 -0.14163 -0.48906 D20 -1.01636 -0.00043 0.00000 -0.12287 -0.12343 -1.13979 D21 1.00524 -0.00052 0.00000 -0.12875 -0.12967 0.87557 D22 -3.14024 -0.00065 0.00000 -0.10857 -0.10783 3.03511 D23 -2.79543 -0.00034 0.00000 -0.09196 -0.09305 -2.88848 D24 -0.77383 -0.00043 0.00000 -0.09784 -0.09929 -0.87312 D25 1.36387 -0.00056 0.00000 -0.07766 -0.07745 1.28642 D26 -2.93758 -0.00085 0.00000 -0.03776 -0.03849 -2.97607 D27 1.12362 -0.00039 0.00000 -0.03589 -0.03563 1.08799 D28 -0.83785 -0.00073 0.00000 -0.03364 -0.03341 -0.87127 D29 -0.81650 -0.00036 0.00000 -0.03556 -0.03623 -0.85273 D30 -3.03848 0.00010 0.00000 -0.03370 -0.03337 -3.07185 D31 1.28323 -0.00024 0.00000 -0.03144 -0.03115 1.25208 D32 1.21447 -0.00015 0.00000 -0.02228 -0.02351 1.19096 D33 -1.00751 0.00031 0.00000 -0.02042 -0.02065 -1.02816 D34 -2.96899 -0.00002 0.00000 -0.01817 -0.01843 -2.98742 D35 0.75034 0.00014 0.00000 -0.08419 -0.08518 0.66516 D36 2.91457 -0.00018 0.00000 -0.09318 -0.09363 2.82094 D37 -1.34307 -0.00022 0.00000 -0.10442 -0.10454 -1.44761 D38 -2.80848 0.00019 0.00000 -0.06203 -0.06276 -2.87124 D39 -0.64425 -0.00013 0.00000 -0.07102 -0.07121 -0.71546 D40 1.38129 -0.00017 0.00000 -0.08227 -0.08212 1.29917 D41 -1.04089 0.00041 0.00000 -0.06808 -0.06935 -1.11025 D42 1.12333 0.00009 0.00000 -0.07707 -0.07780 1.04553 D43 -3.13430 0.00004 0.00000 -0.08831 -0.08872 3.06016 D44 -0.87634 -0.00083 0.00000 -0.02770 -0.02715 -0.90349 D45 -3.10631 -0.00087 0.00000 -0.03350 -0.03313 -3.13944 D46 1.05568 -0.00098 0.00000 -0.02304 -0.02238 1.03330 D47 -3.00456 -0.00033 0.00000 -0.03197 -0.03203 -3.03658 D48 1.04867 -0.00037 0.00000 -0.03777 -0.03800 1.01066 D49 -1.07253 -0.00049 0.00000 -0.02731 -0.02725 -1.09978 D50 1.21491 -0.00034 0.00000 -0.02069 -0.02100 1.19392 D51 -1.01505 -0.00038 0.00000 -0.02649 -0.02698 -1.04203 D52 -3.13625 -0.00049 0.00000 -0.01603 -0.01623 3.13071 D53 0.39798 -0.00003 0.00000 0.07971 0.07522 0.47319 D54 2.44141 0.00009 0.00000 0.06852 0.06568 2.50709 D55 -1.77991 0.00050 0.00000 0.06828 0.06618 -1.71373 D56 -0.26497 0.00052 0.00000 0.14618 0.14665 -0.11832 D57 -2.43387 0.00041 0.00000 0.15711 0.15741 -2.27646 D58 1.80910 0.00063 0.00000 0.16608 0.16607 1.97517 D59 -2.38249 0.00034 0.00000 0.16375 0.16408 -2.21842 D60 1.73179 0.00024 0.00000 0.17468 0.17483 1.90662 D61 -0.30842 0.00045 0.00000 0.18366 0.18349 -0.12493 D62 1.86741 0.00016 0.00000 0.16198 0.16175 2.02916 D63 -0.30149 0.00006 0.00000 0.17291 0.17250 -0.12898 D64 -2.34170 0.00027 0.00000 0.18188 0.18117 -2.16054 D65 0.63118 0.00022 0.00000 -0.11194 -0.11126 0.51993 D66 1.07966 -0.00060 0.00000 0.05544 0.05786 1.13753 D67 -2.63604 -0.00006 0.00000 0.05731 0.05992 -2.57611 D68 -0.14103 -0.00019 0.00000 0.03321 0.03331 -0.10772 D69 1.67972 -0.00043 0.00000 0.00468 0.00393 1.68365 D70 -1.94790 -0.00041 0.00000 0.02578 0.02521 -1.92269 D71 -1.87483 0.00057 0.00000 0.02859 0.02964 -1.84519 D72 -0.05408 0.00033 0.00000 0.00006 0.00026 -0.05382 D73 2.60149 0.00036 0.00000 0.02116 0.02154 2.62303 D74 1.78186 0.00001 0.00000 0.02337 0.02410 1.80596 D75 -2.68058 -0.00023 0.00000 -0.00516 -0.00528 -2.68586 D76 -0.02501 -0.00020 0.00000 0.01594 0.01600 -0.00901 D77 -1.18569 0.00041 0.00000 -0.02855 -0.02865 -1.21434 D78 1.96139 0.00083 0.00000 -0.00203 -0.00251 1.95887 D79 0.48825 -0.00058 0.00000 -0.04906 -0.04883 0.43942 D80 -2.64786 -0.00015 0.00000 -0.02253 -0.02269 -2.67055 D81 -3.12850 -0.00027 0.00000 -0.04777 -0.04770 3.10698 D82 0.01857 0.00016 0.00000 -0.02124 -0.02156 -0.00299 D83 1.20808 -0.00006 0.00000 0.01209 0.01213 1.22021 D84 -1.93609 0.00002 0.00000 0.00668 0.00638 -1.92971 D85 -3.11534 0.00011 0.00000 -0.00007 -0.00003 -3.11537 D86 0.02367 0.00019 0.00000 -0.00549 -0.00578 0.01790 D87 -0.43597 0.00014 0.00000 0.02830 0.02810 -0.40787 D88 2.70305 0.00022 0.00000 0.02288 0.02235 2.72540 D89 -0.00371 -0.00002 0.00000 0.01786 0.01786 0.01416 D90 -3.14101 0.00031 0.00000 0.03871 0.03895 -3.10207 D91 -0.01190 -0.00010 0.00000 -0.00790 -0.00778 -0.01969 D92 3.12765 -0.00004 0.00000 -0.01219 -0.01233 3.11532 Item Value Threshold Converged? Maximum Force 0.008286 0.000450 NO RMS Force 0.001196 0.000300 NO Maximum Displacement 0.274125 0.001800 NO RMS Displacement 0.053206 0.001200 NO Predicted change in Energy=-2.420769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592352 0.172144 0.055924 2 1 0 -2.046620 0.795927 -0.728540 3 6 0 -1.592563 -1.222215 -0.053019 4 1 0 -2.067983 -1.714625 -0.914729 5 6 0 -1.196375 0.739841 1.278087 6 1 0 -1.361521 1.813386 1.464712 7 6 0 -1.159226 -1.963909 1.046388 8 1 0 -1.317544 -3.054087 1.075513 9 6 0 -0.134945 0.082379 2.102494 10 1 0 0.856444 0.536826 1.823480 11 1 0 -0.302966 0.326381 3.188939 12 6 0 -0.062690 -1.424607 1.897973 13 1 0 -0.058600 -1.943342 2.893661 14 1 0 0.912075 -1.687227 1.398178 15 6 0 -2.803952 0.012573 2.471817 16 1 0 -2.445497 0.664809 3.267152 17 6 0 -2.726095 -1.391830 2.452114 18 1 0 -2.254333 -2.023216 3.207676 19 8 0 -4.553447 1.449900 1.397176 20 8 0 -4.304051 -2.991432 1.349274 21 8 0 -4.630694 -0.762904 1.189140 22 6 0 -4.012912 0.388526 1.671942 23 6 0 -3.881654 -1.888737 1.658855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100386 0.000000 3 C 1.398608 2.176096 0.000000 4 H 2.174463 2.517537 1.100471 0.000000 5 C 1.404550 2.180050 2.403845 3.404783 0.000000 6 H 2.175234 2.512954 3.401729 4.313663 1.102089 7 C 2.394021 3.399196 1.395201 2.175767 2.713914 8 H 3.394649 4.313788 2.169095 2.513639 3.801263 9 C 2.514068 3.489757 2.910816 4.008677 1.496173 10 H 3.042014 3.873980 3.551494 4.595552 2.133714 11 H 3.391472 4.313635 3.817263 4.911322 2.149530 12 C 2.877954 3.970556 2.487537 3.466497 2.520780 13 H 3.857516 4.957435 3.399410 4.312049 3.332278 14 H 3.395742 4.409406 2.931795 3.772405 3.217241 15 C 2.707393 3.380751 3.060549 3.872151 2.130309 16 H 3.358952 4.017692 3.913041 4.826215 2.349960 17 C 3.077843 3.919761 2.754878 3.445713 2.874440 18 H 3.897610 4.846082 3.422232 4.138137 3.532290 19 O 3.492807 3.351198 4.243830 4.640760 3.433409 20 O 4.362829 4.874155 3.528275 3.428694 4.856451 21 O 3.374910 3.575596 3.314236 3.449568 3.749760 22 C 2.918467 3.129631 3.380542 3.859645 2.865559 23 C 3.472394 4.034157 2.935081 3.153260 3.776921 6 7 8 9 10 6 H 0.000000 7 C 3.805768 0.000000 8 H 4.883206 1.101998 0.000000 9 C 2.215319 2.520279 3.505802 0.000000 10 H 2.584122 3.304614 4.263840 1.125710 0.000000 11 H 2.510912 3.251020 4.113818 1.126113 1.803607 12 C 3.515576 1.489441 2.215017 1.522516 2.167390 13 H 4.225222 2.150400 2.474743 2.176079 2.851987 14 H 4.174680 2.119103 2.635075 2.173434 2.265036 15 C 2.517498 2.939975 3.682862 2.695343 3.754156 16 H 2.396461 3.673751 4.461585 2.652226 3.606020 17 C 3.620834 2.181380 2.577235 3.001597 4.116975 18 H 4.307499 2.423622 2.546838 3.185398 4.259900 19 O 3.213266 4.826788 5.555216 4.678755 5.502941 20 O 5.635431 3.322269 2.999683 5.234224 6.269306 21 O 4.171415 3.676123 4.029813 4.664813 5.674537 22 C 3.017126 3.750839 4.412745 3.913787 4.873971 23 C 4.482686 2.791484 2.876280 4.256752 5.325414 11 12 13 14 15 11 H 0.000000 12 C 2.188672 0.000000 13 H 2.301857 1.122719 0.000000 14 H 2.955971 1.126469 1.801187 0.000000 15 C 2.620624 3.147904 3.397133 4.225030 0.000000 16 H 2.170504 3.452257 3.555169 4.505377 1.089247 17 C 3.060509 2.720638 2.759467 3.799253 1.406698 18 H 3.054306 2.622394 2.219511 3.662419 2.233385 19 O 4.747557 5.355416 5.827281 6.301865 2.506291 20 O 5.513704 4.554685 4.637616 5.376925 3.540402 21 O 4.890293 4.669792 5.020246 5.623198 2.362966 22 C 4.008596 4.352332 4.750452 5.351560 1.497573 23 C 4.478271 3.854488 4.017894 4.805039 2.331808 16 17 18 19 20 16 H 0.000000 17 C 2.229975 0.000000 18 H 2.695470 1.091825 0.000000 19 O 2.925172 3.539426 4.541626 0.000000 20 O 4.527756 2.502984 2.931288 4.448586 0.000000 21 O 3.336403 2.370264 3.363030 2.223903 2.258025 22 C 2.253401 2.331145 3.356722 1.222370 3.407784 23 C 3.342120 1.487109 2.250579 3.415593 1.220736 21 22 23 21 O 0.000000 22 C 1.393034 0.000000 23 C 1.431500 2.281081 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 0.889741 -0.801360 1.413412 2 1 0 0.440653 -1.416945 2.207279 3 6 0 0.860715 0.594752 1.491725 4 1 0 0.367509 1.096126 2.338134 5 6 0 1.308407 -1.387430 0.207592 6 1 0 1.166450 -2.467889 0.043099 7 6 0 1.289483 1.320921 0.380229 8 1 0 1.109747 2.406798 0.325773 9 6 0 2.364212 -0.726828 -0.621513 10 1 0 3.361800 -1.155045 -0.323736 11 1 0 2.211291 -0.997746 -1.703802 12 6 0 2.404493 0.785401 -0.449472 13 1 0 2.407588 1.282325 -1.456227 14 1 0 3.369097 1.078405 0.053141 15 6 0 -0.302073 -0.718821 -1.016145 16 1 0 0.076760 -1.380860 -1.793737 17 6 0 -0.252411 0.686961 -1.026568 18 1 0 0.213743 1.311126 -1.791552 19 8 0 -2.032580 -2.167353 0.074081 20 8 0 -1.872217 2.278090 0.026743 21 8 0 -2.155865 0.047450 0.232811 22 6 0 -1.510753 -1.101543 -0.219061 23 6 0 -1.425038 1.177647 -0.254775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2497064 0.8560776 0.6512780 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 468.2419721864 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.007715 -0.001035 0.006095 Ang= 1.13 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) = -0.503075420755E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 0.002029594 -0.000272124 0.008492669 2 1 0.000121735 -0.000257156 0.000302284 3 6 -0.000252290 0.004284079 0.002152507 4 1 0.000212675 0.000206026 0.000093753 5 6 -0.001594758 -0.005831723 -0.005793387 6 1 0.001024291 0.000281320 -0.001187226 7 6 -0.001092392 0.001636646 0.000109651 8 1 -0.000102060 0.000131968 0.000127355 9 6 -0.001994830 0.002425598 -0.002344500 10 1 -0.000634167 0.000174779 -0.000223183 11 1 0.001336177 -0.001456265 -0.001836081 12 6 0.000464891 -0.000546626 0.002441905 13 1 0.000284985 0.000100148 0.000012821 14 1 -0.000091065 0.000412968 0.000027909 15 6 -0.001692702 0.001800968 -0.005612277 16 1 -0.000795144 0.001759667 0.003417851 17 6 -0.001392646 -0.004302445 -0.004564824 18 1 -0.000278838 -0.000303123 0.000397271 19 8 0.001585345 0.000068239 -0.000000955 20 8 -0.000018887 0.005633389 -0.000039289 21 8 0.004343398 -0.020089806 0.001911061 22 6 0.003698921 0.007307778 0.005004489 23 6 -0.005162230 0.006835696 -0.002889805 ------------------------------------------------------------------- Cartesian Forces: Max 0.020089806 RMS 0.003681031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013822492 RMS 0.001768080 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 --- -0.07258 -0.00127 0.00513 0.00662 0.00675 Eigenvalues --- 0.01024 0.01142 0.01237 0.01512 0.01732 Eigenvalues --- 0.01834 0.01982 0.02183 0.02438 0.02986 Eigenvalues --- 0.03232 0.03287 0.03676 0.03734 0.03846 Eigenvalues --- 0.03901 0.04200 0.04268 0.04682 0.05268 Eigenvalues --- 0.05370 0.05871 0.06635 0.07003 0.07242 Eigenvalues --- 0.07949 0.09016 0.10393 0.10561 0.10767 Eigenvalues --- 0.11274 0.12330 0.14182 0.15446 0.20809 Eigenvalues --- 0.21323 0.25006 0.28008 0.29339 0.30017 Eigenvalues --- 0.30752 0.31243 0.33262 0.37332 0.38182 Eigenvalues --- 0.38630 0.39170 0.40110 0.40312 0.40913 Eigenvalues --- 0.41493 0.43188 0.44360 0.44654 0.48389 Eigenvalues --- 0.55724 0.94279 0.959801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 D12 1 0.56556 0.48299 -0.16388 -0.15952 0.15311 R3 R2 D73 D75 D35 1 -0.14777 0.14706 0.12945 -0.12791 -0.12759 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00163 0.00061 -0.00112 -0.07258 2 R2 -0.04894 0.14706 0.00187 -0.00127 3 R3 0.05390 -0.14777 -0.00030 0.00513 4 R4 -0.00164 0.00226 -0.00015 0.00662 5 R5 0.05637 -0.15952 0.00039 0.00675 6 R6 -0.00173 0.00284 -0.00022 0.01024 7 R7 0.00711 -0.01368 0.00031 0.01142 8 R8 -0.35635 0.48299 0.00068 0.01237 9 R9 -0.00172 -0.00364 -0.00013 0.01512 10 R10 -0.00237 -0.02023 0.00019 0.01732 11 R11 -0.27640 0.56556 0.00140 0.01834 12 R12 -0.00300 0.00153 0.00021 0.01982 13 R13 0.00737 0.00106 0.00031 0.02183 14 R14 0.00946 0.01357 0.00005 0.02438 15 R15 0.21515 0.05015 0.00000 0.02986 16 R16 -0.00284 0.00051 0.00071 0.03232 17 R17 -0.00304 0.00331 0.00086 0.03287 18 R18 -0.01624 0.00402 -0.00060 0.03676 19 R19 0.04890 -0.16388 -0.00021 0.03734 20 R20 -0.00046 0.01549 0.00016 0.03846 21 R21 -0.00117 -0.01113 0.00107 0.03901 22 R22 0.00293 0.00944 0.00092 0.04200 23 R23 0.00194 -0.00209 0.00022 0.04268 24 R24 0.00203 -0.00195 -0.00028 0.04682 25 R25 0.00691 0.00828 0.00078 0.05268 26 R26 -0.00053 0.01087 0.00094 0.05370 27 A1 0.01042 -0.03981 0.00154 0.05871 28 A2 0.01062 0.02821 -0.00051 0.06635 29 A3 -0.02033 0.01384 0.00024 0.07003 30 A4 0.01045 -0.04397 0.00120 0.07242 31 A5 -0.01881 0.02652 0.00070 0.07949 32 A6 0.00975 0.02197 -0.00157 0.09016 33 A7 -0.01260 0.02729 0.00257 0.10393 34 A8 -0.03032 0.02059 -0.00172 0.10561 35 A9 0.05413 -0.04152 0.00193 0.10767 36 A10 -0.00846 -0.00746 0.00301 0.11274 37 A11 0.00061 -0.01625 -0.00028 0.12330 38 A12 0.07847 -0.04774 -0.00245 0.14182 39 A13 -0.01417 0.01760 0.00136 0.15446 40 A14 -0.03932 0.03894 0.01050 0.20809 41 A15 0.09010 -0.08873 0.00813 0.21323 42 A16 -0.00315 0.00342 -0.00250 0.25006 43 A17 0.03027 -0.01703 -0.00049 0.28008 44 A18 0.01997 -0.04358 0.00055 0.29339 45 A19 0.02769 -0.02000 0.00029 0.30017 46 A20 -0.01479 -0.00447 0.00404 0.30752 47 A21 -0.02520 0.02315 -0.00794 0.31243 48 A22 -0.00837 0.01427 0.00296 0.33262 49 A23 -0.00964 -0.02340 -0.00756 0.37332 50 A24 0.03125 0.00921 -0.00069 0.38182 51 A25 -0.08266 0.07391 -0.00020 0.38630 52 A26 -0.01066 0.01451 0.00221 0.39170 53 A27 0.01326 0.00020 -0.00026 0.40110 54 A28 -0.00775 -0.00774 0.00118 0.40312 55 A29 0.00087 0.00692 -0.00081 0.40913 56 A30 0.00393 -0.01427 -0.00121 0.41493 57 A31 0.00085 -0.00113 -0.00061 0.43188 58 A32 0.08809 -0.06601 -0.00506 0.44360 59 A33 0.02148 -0.00925 0.00139 0.44654 60 A34 0.04572 -0.02705 -0.00514 0.48389 61 A35 -0.04648 0.02707 -0.00633 0.55724 62 A36 -0.03374 0.00377 0.00364 0.94279 63 A37 -0.00273 0.02273 -0.00574 0.95980 64 A38 -0.05581 0.03566 0.000001000.00000 65 A39 -0.01203 -0.00433 0.000001000.00000 66 A40 0.09834 -0.10402 0.000001000.00000 67 A41 0.05537 -0.03329 0.000001000.00000 68 A42 -0.03405 0.03781 0.000001000.00000 69 A43 -0.01247 0.03041 0.000001000.00000 70 A44 -0.02216 0.00001 0.000001000.00000 71 A45 0.00270 -0.01854 0.000001000.00000 72 A46 -0.00608 0.00568 0.000001000.00000 73 A47 0.00337 -0.01566 0.000001000.00000 74 A48 0.00272 0.01019 0.000001000.00000 75 A49 -0.00907 0.00827 0.000001000.00000 76 A50 0.00979 -0.01818 0.000001000.00000 77 A51 -0.00066 0.00985 0.000001000.00000 78 D1 0.05923 -0.02485 0.000001000.00000 79 D2 0.04899 -0.05764 0.000001000.00000 80 D3 0.06479 -0.00748 0.000001000.00000 81 D4 0.05456 -0.04026 0.000001000.00000 82 D5 -0.02479 0.01940 0.000001000.00000 83 D6 0.12471 -0.09509 0.000001000.00000 84 D7 0.00618 -0.01823 0.000001000.00000 85 D8 -0.03033 0.00917 0.000001000.00000 86 D9 0.11917 -0.10533 0.000001000.00000 87 D10 0.00063 -0.02846 0.000001000.00000 88 D11 -0.00686 -0.01231 0.000001000.00000 89 D12 -0.16311 0.15311 0.000001000.00000 90 D13 -0.09616 0.05927 0.000001000.00000 91 D14 -0.01719 -0.03868 0.000001000.00000 92 D15 -0.17344 0.12673 0.000001000.00000 93 D16 -0.10649 0.03289 0.000001000.00000 94 D17 -0.18047 0.09214 0.000001000.00000 95 D18 -0.18316 0.09581 0.000001000.00000 96 D19 -0.17151 0.12081 0.000001000.00000 97 D20 -0.03570 -0.02557 0.000001000.00000 98 D21 -0.03838 -0.02190 0.000001000.00000 99 D22 -0.02674 0.00310 0.000001000.00000 100 D23 -0.07525 0.01847 0.000001000.00000 101 D24 -0.07793 0.02214 0.000001000.00000 102 D25 -0.06628 0.04714 0.000001000.00000 103 D26 0.01911 0.00256 0.000001000.00000 104 D27 0.03388 -0.00148 0.000001000.00000 105 D28 0.00955 -0.01181 0.000001000.00000 106 D29 0.01880 0.01727 0.000001000.00000 107 D30 0.03357 0.01323 0.000001000.00000 108 D31 0.00923 0.00291 0.000001000.00000 109 D32 0.02443 -0.00139 0.000001000.00000 110 D33 0.03920 -0.00543 0.000001000.00000 111 D34 0.01486 -0.01575 0.000001000.00000 112 D35 0.09866 -0.12759 0.000001000.00000 113 D36 0.10220 -0.10783 0.000001000.00000 114 D37 0.10582 -0.11334 0.000001000.00000 115 D38 -0.05443 0.03509 0.000001000.00000 116 D39 -0.05089 0.05486 0.000001000.00000 117 D40 -0.04726 0.04935 0.000001000.00000 118 D41 -0.01024 -0.00645 0.000001000.00000 119 D42 -0.00670 0.01331 0.000001000.00000 120 D43 -0.00308 0.00780 0.000001000.00000 121 D44 0.06200 -0.02430 0.000001000.00000 122 D45 0.06195 -0.02216 0.000001000.00000 123 D46 0.06742 -0.00575 0.000001000.00000 124 D47 0.04554 -0.01524 0.000001000.00000 125 D48 0.04549 -0.01310 0.000001000.00000 126 D49 0.05096 0.00331 0.000001000.00000 127 D50 0.04044 -0.00782 0.000001000.00000 128 D51 0.04039 -0.00567 0.000001000.00000 129 D52 0.04586 0.01074 0.000001000.00000 130 D53 0.01927 0.04735 0.000001000.00000 131 D54 0.03980 0.02931 0.000001000.00000 132 D55 0.04013 0.01461 0.000001000.00000 133 D56 0.05999 -0.00746 0.000001000.00000 134 D57 0.04969 -0.02349 0.000001000.00000 135 D58 0.04590 -0.01787 0.000001000.00000 136 D59 0.04799 0.01920 0.000001000.00000 137 D60 0.03768 0.00317 0.000001000.00000 138 D61 0.03390 0.00880 0.000001000.00000 139 D62 0.04597 0.01049 0.000001000.00000 140 D63 0.03566 -0.00555 0.000001000.00000 141 D64 0.03187 0.00008 0.000001000.00000 142 D65 -0.12626 0.04758 0.000001000.00000 143 D66 0.12078 -0.03151 0.000001000.00000 144 D67 -0.06536 0.09469 0.000001000.00000 145 D68 -0.04875 0.02059 0.000001000.00000 146 D69 0.05580 -0.10318 0.000001000.00000 147 D70 -0.10112 0.04724 0.000001000.00000 148 D71 -0.16122 0.10280 0.000001000.00000 149 D72 -0.05666 -0.02097 0.000001000.00000 150 D73 -0.21358 0.12945 0.000001000.00000 151 D74 0.01091 -0.00414 0.000001000.00000 152 D75 0.11546 -0.12791 0.000001000.00000 153 D76 -0.04146 0.02251 0.000001000.00000 154 D77 0.11222 -0.00718 0.000001000.00000 155 D78 0.11184 -0.01567 0.000001000.00000 156 D79 0.23554 -0.10123 0.000001000.00000 157 D80 0.23515 -0.10972 0.000001000.00000 158 D81 0.07022 0.00597 0.000001000.00000 159 D82 0.06983 -0.00252 0.000001000.00000 160 D83 -0.01299 -0.01525 0.000001000.00000 161 D84 -0.00355 -0.02555 0.000001000.00000 162 D85 -0.00784 -0.02485 0.000001000.00000 163 D86 0.00160 -0.03515 0.000001000.00000 164 D87 -0.15839 0.12709 0.000001000.00000 165 D88 -0.14895 0.11679 0.000001000.00000 166 D89 -0.06842 -0.01965 0.000001000.00000 167 D90 -0.06855 -0.02647 0.000001000.00000 168 D91 0.04207 0.03397 0.000001000.00000 169 D92 0.04948 0.02584 0.000001000.00000 RFO step: Lambda0=1.740211535D-05 Lambda=-3.64505953D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07985365 RMS(Int)= 0.00557189 Iteration 2 RMS(Cart)= 0.00665582 RMS(Int)= 0.00167942 Iteration 3 RMS(Cart)= 0.00003456 RMS(Int)= 0.00167907 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00167907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07943 -0.00041 0.00000 0.00010 0.00010 2.07953 R2 2.64299 -0.00378 0.00000 -0.00910 -0.00857 2.63442 R3 2.65421 -0.00933 0.00000 -0.03369 -0.03394 2.62028 R4 2.07959 -0.00026 0.00000 0.00119 0.00119 2.08078 R5 2.63655 -0.00163 0.00000 -0.00474 -0.00400 2.63255 R6 2.08265 -0.00008 0.00000 0.00248 0.00248 2.08513 R7 2.82736 -0.00287 0.00000 -0.02471 -0.02694 2.80042 R8 4.02570 -0.00051 0.00000 0.02442 0.02303 4.04873 R9 2.08248 -0.00011 0.00000 0.00048 0.00048 2.08296 R10 2.81463 0.00013 0.00000 0.00167 0.00212 2.81675 R11 4.12221 -0.00295 0.00000 0.01201 0.01197 4.13418 R12 2.12728 -0.00043 0.00000 0.00118 0.00118 2.12846 R13 2.12805 -0.00148 0.00000 -0.00964 -0.00891 2.11914 R14 2.87714 -0.00060 0.00000 0.00411 0.00411 2.88125 R15 4.10166 0.00097 0.00000 0.15071 0.15269 4.25435 R16 2.12163 -0.00003 0.00000 0.00033 0.00033 2.12196 R17 2.12872 -0.00019 0.00000 -0.00275 -0.00275 2.12596 R18 2.05838 0.00290 0.00000 0.01345 0.01320 2.07158 R19 2.65827 0.00177 0.00000 0.00522 0.00431 2.66259 R20 2.83000 -0.00460 0.00000 -0.02271 -0.02266 2.80734 R21 2.06325 0.00033 0.00000 0.00091 0.00091 2.06416 R22 2.81023 -0.00152 0.00000 -0.00273 -0.00298 2.80725 R23 2.30994 -0.00064 0.00000 -0.00781 -0.00781 2.30213 R24 2.30686 -0.00507 0.00000 0.00032 0.00032 2.30718 R25 2.63245 0.00834 0.00000 0.08634 0.08672 2.71917 R26 2.70514 -0.01382 0.00000 -0.09780 -0.09760 2.60755 A1 2.10547 -0.00075 0.00000 -0.00212 -0.00115 2.10432 A2 2.10318 -0.00071 0.00000 0.00931 0.01024 2.11342 A3 2.06097 0.00153 0.00000 -0.00565 -0.00750 2.05346 A4 2.10268 -0.00026 0.00000 -0.00309 -0.00253 2.10015 A5 2.05846 0.00043 0.00000 0.01171 0.01083 2.06929 A6 2.10987 -0.00014 0.00000 -0.00811 -0.00774 2.10213 A7 2.09303 -0.00024 0.00000 -0.00447 -0.00465 2.08839 A8 2.09654 0.00039 0.00000 -0.01747 -0.01802 2.07852 A9 1.70809 -0.00071 0.00000 0.02150 0.02339 1.73148 A10 2.02756 -0.00033 0.00000 0.00541 0.00540 2.03296 A11 1.69570 0.00038 0.00000 0.00419 0.00565 1.70135 A12 1.64744 0.00084 0.00000 0.01712 0.01312 1.66056 A13 2.09683 0.00084 0.00000 -0.00480 -0.00528 2.09155 A14 2.07911 -0.00106 0.00000 0.02318 0.02239 2.10150 A15 1.71660 -0.00112 0.00000 -0.01046 -0.00874 1.70786 A16 2.03628 0.00025 0.00000 -0.00665 -0.00552 2.03076 A17 1.71047 -0.00079 0.00000 -0.00399 -0.00285 1.70761 A18 1.63625 0.00186 0.00000 -0.01473 -0.01848 1.61777 A19 1.88684 -0.00053 0.00000 -0.02378 -0.02219 1.86465 A20 1.90767 0.00047 0.00000 0.01063 0.00877 1.91644 A21 1.97642 0.00075 0.00000 0.02328 0.01929 1.99571 A22 1.85777 0.00021 0.00000 0.01290 0.01297 1.87074 A23 1.90127 -0.00010 0.00000 -0.00429 -0.00260 1.89867 A24 1.92959 -0.00084 0.00000 -0.01950 -0.01659 1.91300 A25 1.78834 0.00048 0.00000 -0.04221 -0.04882 1.73952 A26 1.98259 -0.00179 0.00000 -0.01552 -0.02215 1.96045 A27 1.92031 0.00079 0.00000 0.00156 0.00270 1.92302 A28 1.87441 0.00061 0.00000 0.01425 0.01715 1.89156 A29 1.91597 0.00106 0.00000 0.00214 0.00367 1.91964 A30 1.90861 -0.00034 0.00000 0.00465 0.00713 1.91574 A31 1.85731 -0.00026 0.00000 -0.00629 -0.00735 1.84997 A32 1.52718 0.00031 0.00000 0.04755 0.04723 1.57440 A33 1.86630 -0.00019 0.00000 0.01163 0.00991 1.87620 A34 1.79691 0.00022 0.00000 -0.04867 -0.04727 1.74964 A35 2.20165 0.00036 0.00000 -0.00870 -0.01095 2.19070 A36 2.10057 0.00022 0.00000 -0.00332 -0.00100 2.09957 A37 1.86276 -0.00072 0.00000 0.00264 0.00285 1.86561 A38 1.77743 -0.00117 0.00000 0.03441 0.02493 1.80236 A39 1.88663 -0.00104 0.00000 -0.01060 -0.01410 1.87253 A40 1.55472 0.00010 0.00000 -0.01742 -0.01680 1.53792 A41 1.69791 0.00092 0.00000 0.03564 0.03762 1.73553 A42 2.20379 0.00025 0.00000 -0.00293 -0.00329 2.20050 A43 1.87346 -0.00011 0.00000 -0.00074 -0.00015 1.87331 A44 2.10791 -0.00011 0.00000 0.00238 0.00249 2.11041 A45 1.87999 0.00145 0.00000 0.00818 0.00809 1.88808 A46 2.33924 -0.00008 0.00000 0.02131 0.02133 2.36057 A47 1.91306 -0.00247 0.00000 -0.02688 -0.02720 1.88586 A48 2.03050 0.00256 0.00000 0.00622 0.00624 2.03674 A49 2.35461 0.00189 0.00000 -0.00070 -0.00040 2.35421 A50 1.89529 0.00186 0.00000 0.01696 0.01629 1.91159 A51 2.03326 -0.00375 0.00000 -0.01634 -0.01602 2.01724 D1 -0.02444 0.00012 0.00000 0.02037 0.02050 -0.00393 D2 -3.00041 -0.00015 0.00000 0.01761 0.01733 -2.98309 D3 2.94181 0.00054 0.00000 0.03116 0.03195 2.97376 D4 -0.03417 0.00027 0.00000 0.02840 0.02878 -0.00539 D5 0.02447 -0.00018 0.00000 -0.00884 -0.00944 0.01503 D6 -2.72021 0.00042 0.00000 0.03748 0.03553 -2.68468 D7 1.82182 -0.00024 0.00000 0.00829 0.01054 1.83236 D8 -2.94201 -0.00059 0.00000 -0.01841 -0.01975 -2.96176 D9 0.59649 0.00001 0.00000 0.02790 0.02522 0.62171 D10 -1.14466 -0.00065 0.00000 -0.00129 0.00023 -1.14443 D11 2.94289 -0.00013 0.00000 -0.00883 -0.00778 2.93511 D12 -0.60743 0.00001 0.00000 0.02190 0.02448 -0.58295 D13 1.12151 0.00128 0.00000 0.00404 0.00266 1.12418 D14 -0.03238 -0.00038 0.00000 -0.01211 -0.01148 -0.04386 D15 2.70049 -0.00025 0.00000 0.01862 0.02078 2.72127 D16 -1.85375 0.00102 0.00000 0.00076 -0.00104 -1.85479 D17 1.61923 -0.00007 0.00000 -0.15308 -0.15298 1.46625 D18 -2.64860 0.00014 0.00000 -0.14511 -0.14520 -2.79380 D19 -0.48906 -0.00005 0.00000 -0.14597 -0.14629 -0.63535 D20 -1.13979 0.00050 0.00000 -0.10651 -0.10742 -1.24720 D21 0.87557 0.00071 0.00000 -0.09855 -0.09964 0.77594 D22 3.03511 0.00051 0.00000 -0.09940 -0.10073 2.93438 D23 -2.88848 -0.00031 0.00000 -0.12092 -0.12157 -3.01005 D24 -0.87312 -0.00010 0.00000 -0.11295 -0.11379 -0.98691 D25 1.28642 -0.00030 0.00000 -0.11381 -0.11488 1.17154 D26 -2.97607 0.00014 0.00000 -0.07722 -0.07931 -3.05538 D27 1.08799 -0.00032 0.00000 -0.08663 -0.08741 1.00058 D28 -0.87127 0.00046 0.00000 -0.07330 -0.07429 -0.94555 D29 -0.85273 -0.00018 0.00000 -0.07584 -0.07700 -0.92972 D30 -3.07185 -0.00064 0.00000 -0.08526 -0.08509 3.12624 D31 1.25208 0.00014 0.00000 -0.07193 -0.07197 1.18011 D32 1.19096 -0.00030 0.00000 -0.06661 -0.06811 1.12285 D33 -1.02816 -0.00076 0.00000 -0.07603 -0.07621 -1.10437 D34 -2.98742 0.00001 0.00000 -0.06270 -0.06309 -3.05051 D35 0.66516 -0.00126 0.00000 -0.14813 -0.14755 0.51762 D36 2.82094 -0.00057 0.00000 -0.15541 -0.15660 2.66434 D37 -1.44761 -0.00013 0.00000 -0.15418 -0.15432 -1.60193 D38 -2.87124 -0.00098 0.00000 -0.11833 -0.11660 -2.98784 D39 -0.71546 -0.00029 0.00000 -0.12561 -0.12566 -0.84112 D40 1.29917 0.00015 0.00000 -0.12438 -0.12337 1.17580 D41 -1.11025 -0.00085 0.00000 -0.13166 -0.13021 -1.24046 D42 1.04553 -0.00017 0.00000 -0.13894 -0.13927 0.90626 D43 3.06016 0.00027 0.00000 -0.13771 -0.13699 2.92318 D44 -0.90349 0.00047 0.00000 -0.08183 -0.08197 -0.98546 D45 -3.13944 0.00041 0.00000 -0.06916 -0.06893 3.07482 D46 1.03330 0.00045 0.00000 -0.07120 -0.07107 0.96224 D47 -3.03658 0.00009 0.00000 -0.07307 -0.07353 -3.11011 D48 1.01066 0.00003 0.00000 -0.06039 -0.06050 0.95017 D49 -1.09978 0.00007 0.00000 -0.06243 -0.06263 -1.16242 D50 1.19392 -0.00041 0.00000 -0.06285 -0.06409 1.12982 D51 -1.04203 -0.00047 0.00000 -0.05018 -0.05106 -1.09309 D52 3.13071 -0.00043 0.00000 -0.05222 -0.05319 3.07752 D53 0.47319 -0.00029 0.00000 0.14001 0.13849 0.61168 D54 2.50709 -0.00057 0.00000 0.12441 0.12388 2.63097 D55 -1.71373 -0.00101 0.00000 0.11637 0.11934 -1.59439 D56 -0.11832 0.00016 0.00000 0.18984 0.18940 0.07108 D57 -2.27646 -0.00039 0.00000 0.19739 0.19892 -2.07754 D58 1.97517 -0.00048 0.00000 0.20108 0.20157 2.17674 D59 -2.21842 0.00041 0.00000 0.20786 0.20694 -2.01148 D60 1.90662 -0.00013 0.00000 0.21541 0.21646 2.12309 D61 -0.12493 -0.00022 0.00000 0.21910 0.21911 0.09418 D62 2.02916 0.00069 0.00000 0.20593 0.20221 2.23137 D63 -0.12898 0.00015 0.00000 0.21347 0.21174 0.08275 D64 -2.16054 0.00005 0.00000 0.21717 0.21438 -1.94616 D65 0.51993 -0.00054 0.00000 -0.21411 -0.21115 0.30877 D66 1.13753 0.00121 0.00000 0.15952 0.15808 1.29561 D67 -2.57611 0.00068 0.00000 0.13944 0.13930 -2.43681 D68 -0.10772 0.00094 0.00000 0.10678 0.10714 -0.00058 D69 1.68365 0.00034 0.00000 0.07327 0.07182 1.75547 D70 -1.92269 0.00037 0.00000 0.07121 0.07059 -1.85210 D71 -1.84519 0.00052 0.00000 0.03896 0.04207 -1.80312 D72 -0.05382 -0.00008 0.00000 0.00545 0.00675 -0.04707 D73 2.62303 -0.00005 0.00000 0.00339 0.00552 2.62855 D74 1.80596 0.00079 0.00000 0.05792 0.05919 1.86515 D75 -2.68586 0.00019 0.00000 0.02441 0.02387 -2.66199 D76 -0.00901 0.00022 0.00000 0.02235 0.02264 0.01363 D77 -1.21434 0.00006 0.00000 -0.00020 -0.00081 -1.21516 D78 1.95887 -0.00050 0.00000 -0.02705 -0.02768 1.93119 D79 0.43942 0.00062 0.00000 0.02603 0.02632 0.46573 D80 -2.67055 0.00006 0.00000 -0.00082 -0.00056 -2.67111 D81 3.10698 0.00044 0.00000 0.00636 0.00669 3.11367 D82 -0.00299 -0.00012 0.00000 -0.02049 -0.02018 -0.02317 D83 1.22021 0.00047 0.00000 -0.00643 -0.00464 1.21557 D84 -1.92971 0.00063 0.00000 -0.01874 -0.01654 -1.94624 D85 -3.11537 -0.00032 0.00000 -0.00430 -0.00516 -3.12053 D86 0.01790 -0.00016 0.00000 -0.01662 -0.01706 0.00084 D87 -0.40787 -0.00018 0.00000 -0.00787 -0.00811 -0.41598 D88 2.72540 -0.00002 0.00000 -0.02018 -0.02001 2.70539 D89 0.01416 0.00003 0.00000 0.01004 0.00970 0.02385 D90 -3.10207 -0.00039 0.00000 -0.01193 -0.01193 -3.11399 D91 -0.01969 0.00009 0.00000 0.00370 0.00418 -0.01551 D92 3.11532 0.00024 0.00000 -0.00600 -0.00512 3.11020 Item Value Threshold Converged? Maximum Force 0.013822 0.000450 NO RMS Force 0.001768 0.000300 NO Maximum Displacement 0.420080 0.001800 NO RMS Displacement 0.081271 0.001200 NO Predicted change in Energy=-3.628457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612943 0.162578 0.054615 2 1 0 -2.089770 0.764060 -0.733942 3 6 0 -1.559248 -1.226667 -0.048116 4 1 0 -1.997769 -1.737127 -0.919640 5 6 0 -1.231074 0.734103 1.258847 6 1 0 -1.419586 1.806360 1.438358 7 6 0 -1.122259 -1.959564 1.053062 8 1 0 -1.253458 -3.053840 1.070605 9 6 0 -0.123871 0.119882 2.028856 10 1 0 0.835614 0.526218 1.601183 11 1 0 -0.175991 0.450879 3.099025 12 6 0 -0.083486 -1.402965 1.965706 13 1 0 -0.202412 -1.833130 2.996097 14 1 0 0.925977 -1.742022 1.602833 15 6 0 -2.787853 -0.036573 2.512955 16 1 0 -2.410339 0.557472 3.353386 17 6 0 -2.749022 -1.442028 2.421235 18 1 0 -2.303625 -2.122205 3.150696 19 8 0 -4.509218 1.487469 1.525101 20 8 0 -4.354441 -2.936543 1.218608 21 8 0 -4.620862 -0.750704 1.196767 22 6 0 -3.984207 0.412550 1.755346 23 6 0 -3.907660 -1.863646 1.592622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100440 0.000000 3 C 1.394073 2.171361 0.000000 4 H 2.169366 2.509759 1.101101 0.000000 5 C 1.386592 2.170130 2.379174 3.382396 0.000000 6 H 2.157348 2.500884 3.380587 4.295434 1.103402 7 C 2.396071 3.398174 1.393086 2.169689 2.703706 8 H 3.392169 4.304900 2.164163 2.499761 3.792683 9 C 2.473214 3.451489 2.861349 3.956465 1.481918 10 H 2.918824 3.750633 3.395314 4.416486 2.105139 11 H 3.378813 4.295610 3.825187 4.925030 2.140017 12 C 2.905587 4.001160 2.502886 3.478703 2.526592 13 H 3.824234 4.921454 3.387630 4.308773 3.266017 14 H 3.531372 4.564613 3.027798 3.861500 3.301876 15 C 2.731942 3.416236 3.079754 3.911371 2.142496 16 H 3.416676 4.105081 3.934175 4.867664 2.410179 17 C 3.076740 3.905967 2.749480 3.436992 2.896698 18 H 3.909347 4.844241 3.404187 4.099935 3.589979 19 O 3.508001 3.388262 4.306260 4.762579 3.374119 20 O 4.298284 4.757693 3.513028 3.400677 4.819821 21 O 3.344574 3.525418 3.339125 3.511812 3.701238 22 C 2.928799 3.147857 3.438013 3.965173 2.815963 23 C 3.425898 3.952526 2.934758 3.158346 3.744838 6 7 8 9 10 6 H 0.000000 7 C 3.797241 0.000000 8 H 4.876923 1.102253 0.000000 9 C 2.207209 2.504605 3.502388 0.000000 10 H 2.598307 3.211357 4.178822 1.126332 0.000000 11 H 2.478239 3.300246 4.190283 1.121399 1.809019 12 C 3.516110 1.490561 2.212562 1.524691 2.167803 13 H 4.141732 2.153483 2.510448 2.180821 2.930837 14 H 4.256727 2.131863 2.598859 2.179533 2.270040 15 C 2.534425 2.933153 3.679489 2.712126 3.778567 16 H 2.491715 3.645012 4.426177 2.678396 3.688822 17 C 3.644924 2.187716 2.580476 3.079764 4.170863 18 H 4.375756 2.412913 2.509497 3.322169 4.389755 19 O 3.107256 4.855548 5.606249 4.621183 5.431116 20 O 5.581826 3.380665 3.106728 5.281662 6.250899 21 O 4.104279 3.704351 4.081637 4.655450 5.618470 22 C 2.936063 3.782971 4.465615 3.881064 4.823625 23 C 4.436580 2.838800 2.955309 4.294385 5.311325 11 12 13 14 15 11 H 0.000000 12 C 2.174789 0.000000 13 H 2.286480 1.122894 0.000000 14 H 2.874324 1.125011 1.795201 0.000000 15 C 2.720828 3.078979 3.185208 4.186813 0.000000 16 H 2.251305 3.344132 3.273771 4.413968 1.096235 17 C 3.265422 2.704463 2.639821 3.776956 1.408980 18 H 3.339200 2.617350 2.126631 3.601492 2.234066 19 O 4.725316 5.304324 5.633719 6.322736 2.502331 20 O 5.698248 4.599030 4.649337 5.427459 3.541096 21 O 4.981893 4.648064 4.892028 5.649338 2.366908 22 C 4.038496 4.307665 4.569958 5.364265 1.485580 23 C 4.642373 3.869849 3.962264 4.835177 2.332204 16 17 18 19 20 16 H 0.000000 17 C 2.231953 0.000000 18 H 2.689450 1.092307 0.000000 19 O 2.934760 3.533171 4.531771 0.000000 20 O 4.532654 2.501451 2.932909 4.437316 0.000000 21 O 3.353914 2.341161 3.326927 2.264881 2.202124 22 C 2.247620 2.325628 3.346093 1.218237 3.411976 23 C 3.347248 1.485531 2.251084 3.405349 1.220905 21 22 23 21 O 0.000000 22 C 1.438922 0.000000 23 C 1.379854 2.283288 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 0.879889 -0.713137 1.445687 2 1 0 0.415186 -1.272142 2.271843 3 6 0 0.896488 0.680813 1.453844 4 1 0 0.440399 1.237443 2.287253 5 6 0 1.282589 -1.354772 0.284320 6 1 0 1.123254 -2.441379 0.177578 7 6 0 1.319444 1.348590 0.306729 8 1 0 1.159573 2.435270 0.214379 9 6 0 2.377014 -0.765037 -0.522232 10 1 0 3.344747 -1.115724 -0.064918 11 1 0 2.338890 -1.169223 -1.567563 12 6 0 2.376987 0.759117 -0.562695 13 1 0 2.251848 1.114990 -1.620327 14 1 0 3.375376 1.148766 -0.220580 15 6 0 -0.287749 -0.712735 -1.024157 16 1 0 0.109401 -1.352237 -1.821050 17 6 0 -0.286382 0.696239 -1.028136 18 1 0 0.144540 1.336907 -1.800784 19 8 0 -1.973237 -2.211407 0.059710 20 8 0 -1.936482 2.225754 0.065029 21 8 0 -2.145375 0.040134 0.234681 22 6 0 -1.475579 -1.141025 -0.241485 23 6 0 -1.459779 1.142195 -0.233740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2521961 0.8572935 0.6527729 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 468.5940438725 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.012810 -0.002054 -0.006017 Ang= 1.64 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) = -0.494914420519E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-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 -0.004437486 -0.001509093 -0.006773854 2 1 -0.000473382 -0.000123099 -0.000069954 3 6 -0.000239565 -0.005478069 -0.000615684 4 1 -0.000209414 -0.000000867 0.000096903 5 6 -0.001260377 0.008941742 0.003175833 6 1 0.000189821 0.000072720 0.000596976 7 6 -0.000511920 -0.001346369 0.001234586 8 1 0.000087935 -0.000026069 -0.000009374 9 6 0.007404953 -0.002416888 0.005893697 10 1 0.000864972 0.000180441 0.001062938 11 1 0.001194306 0.000299307 0.000887497 12 6 -0.002178204 0.001887304 -0.001174042 13 1 0.000493694 -0.000029540 -0.000094344 14 1 -0.000232183 0.000786519 -0.000999029 15 6 -0.000360348 -0.001528216 0.002260102 16 1 0.000240559 -0.000411122 -0.002043486 17 6 0.005079713 -0.000899527 0.000128190 18 1 -0.000577103 -0.000364662 0.000208113 19 8 -0.001206093 -0.003649570 -0.001075749 20 8 0.000643207 -0.008525016 -0.000732292 21 8 -0.005871519 0.037195257 -0.000237532 22 6 -0.005494136 -0.011709868 -0.006585607 23 6 0.006852570 -0.011345314 0.004866112 ------------------------------------------------------------------- Cartesian Forces: Max 0.037195257 RMS 0.005725843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023327387 RMS 0.002754636 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 --- -0.07239 -0.00297 0.00525 0.00664 0.00673 Eigenvalues --- 0.01020 0.01141 0.01234 0.01511 0.01725 Eigenvalues --- 0.01821 0.01978 0.02174 0.02436 0.02960 Eigenvalues --- 0.03231 0.03275 0.03668 0.03717 0.03838 Eigenvalues --- 0.03899 0.04191 0.04252 0.04657 0.05208 Eigenvalues --- 0.05361 0.05844 0.06621 0.07003 0.07202 Eigenvalues --- 0.07871 0.08907 0.10329 0.10600 0.10762 Eigenvalues --- 0.11087 0.12281 0.14038 0.15447 0.20968 Eigenvalues --- 0.22053 0.24966 0.27920 0.29107 0.29716 Eigenvalues --- 0.30677 0.31378 0.33028 0.37390 0.38119 Eigenvalues --- 0.38370 0.39166 0.40109 0.40313 0.40914 Eigenvalues --- 0.41484 0.43086 0.44346 0.44600 0.48337 Eigenvalues --- 0.55745 0.94344 0.960181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 D12 1 0.56527 0.48269 -0.16369 -0.15778 0.15535 R3 R2 D75 D15 D73 1 -0.14885 0.14717 -0.12938 0.12893 0.12818 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00238 0.00062 -0.00095 -0.07239 2 R2 -0.04756 0.14717 -0.00231 -0.00297 3 R3 0.05675 -0.14885 -0.00102 0.00525 4 R4 -0.00243 0.00223 -0.00057 0.00664 5 R5 0.05858 -0.15778 0.00010 0.00673 6 R6 -0.00261 0.00282 -0.00066 0.01020 7 R7 0.00475 -0.01198 0.00046 0.01141 8 R8 -0.35662 0.48269 0.00004 0.01234 9 R9 -0.00252 -0.00366 -0.00086 0.01511 10 R10 0.00281 -0.02482 -0.00057 0.01725 11 R11 -0.28235 0.56527 0.00106 0.01821 12 R12 -0.00440 0.00150 -0.00008 0.01978 13 R13 0.00617 -0.00055 0.00055 0.02174 14 R14 0.00902 0.01323 0.00041 0.02436 15 R15 0.20504 0.05106 -0.00069 0.02960 16 R16 -0.00413 0.00055 0.00083 0.03231 17 R17 -0.00429 0.00336 0.00010 0.03275 18 R18 -0.01659 0.00584 0.00113 0.03668 19 R19 0.04915 -0.16369 -0.00070 0.03717 20 R20 0.00096 0.01621 0.00006 0.03838 21 R21 -0.00174 -0.01114 -0.00051 0.03899 22 R22 0.00438 0.00909 0.00002 0.04191 23 R23 0.00314 -0.00200 -0.00083 0.04252 24 R24 0.00293 -0.00196 0.00043 0.04657 25 R25 0.00473 0.00726 -0.00006 0.05208 26 R26 0.00399 0.01191 0.00055 0.05361 27 A1 0.01124 -0.03926 -0.00054 0.05844 28 A2 0.01077 0.02894 -0.00277 0.06621 29 A3 -0.02103 0.01236 -0.00109 0.07003 30 A4 0.01088 -0.04467 -0.00245 0.07202 31 A5 -0.01958 0.02782 0.00214 0.07871 32 A6 0.01042 0.02126 -0.00189 0.08907 33 A7 -0.01519 0.02969 -0.00140 0.10329 34 A8 -0.03295 0.02449 0.00380 0.10600 35 A9 0.05455 -0.04386 -0.00417 0.10762 36 A10 -0.01000 -0.00816 -0.00333 0.11087 37 A11 0.00508 -0.01641 0.00064 0.12281 38 A12 0.07565 -0.04748 0.00259 0.14038 39 A13 -0.01215 0.01503 -0.00040 0.15447 40 A14 -0.03891 0.03576 0.00611 0.20968 41 A15 0.08942 -0.08541 -0.02398 0.22053 42 A16 -0.00180 0.00364 0.00885 0.24966 43 A17 0.03064 -0.01648 0.00167 0.27920 44 A18 0.02244 -0.04540 -0.00268 0.29107 45 A19 0.03187 -0.02038 0.00254 0.29716 46 A20 -0.01817 -0.00724 -0.00421 0.30677 47 A21 -0.03031 0.02792 0.01208 0.31378 48 A22 -0.00910 0.01590 0.00052 0.33028 49 A23 -0.01093 -0.02449 0.00780 0.37390 50 A24 0.03721 0.00698 -0.00096 0.38119 51 A25 -0.07730 0.07155 0.00077 0.38370 52 A26 -0.01012 0.01026 -0.00250 0.39166 53 A27 0.01260 0.00195 0.00024 0.40109 54 A28 -0.00792 -0.00680 -0.00137 0.40313 55 A29 0.00195 0.00762 0.00115 0.40914 56 A30 0.00219 -0.01236 0.00169 0.41484 57 A31 0.00184 -0.00175 0.00112 0.43086 58 A32 0.09070 -0.07015 0.00607 0.44346 59 A33 0.02279 -0.00845 -0.00062 0.44600 60 A34 0.04554 -0.02500 0.00344 0.48337 61 A35 -0.05491 0.03239 0.00843 0.55745 62 A36 -0.03125 0.00313 -0.00893 0.94344 63 A37 -0.00113 0.02080 0.00668 0.96018 64 A38 -0.07230 0.04141 0.000001000.00000 65 A39 -0.00900 -0.00560 0.000001000.00000 66 A40 0.09534 -0.10046 0.000001000.00000 67 A41 0.05810 -0.03635 0.000001000.00000 68 A42 -0.03325 0.03513 0.000001000.00000 69 A43 -0.01395 0.03202 0.000001000.00000 70 A44 -0.02293 0.00155 0.000001000.00000 71 A45 0.00142 -0.01893 0.000001000.00000 72 A46 -0.00915 0.00507 0.000001000.00000 73 A47 0.00493 -0.01468 0.000001000.00000 74 A48 0.00422 0.00964 0.000001000.00000 75 A49 -0.01187 0.00849 0.000001000.00000 76 A50 0.01078 -0.01891 0.000001000.00000 77 A51 0.00123 0.01028 0.000001000.00000 78 D1 0.05868 -0.02427 0.000001000.00000 79 D2 0.04581 -0.05700 0.000001000.00000 80 D3 0.06632 -0.00749 0.000001000.00000 81 D4 0.05346 -0.04021 0.000001000.00000 82 D5 -0.02706 0.01942 0.000001000.00000 83 D6 0.12119 -0.09388 0.000001000.00000 84 D7 0.00853 -0.01845 0.000001000.00000 85 D8 -0.03478 0.00930 0.000001000.00000 86 D9 0.11348 -0.10400 0.000001000.00000 87 D10 0.00081 -0.02858 0.000001000.00000 88 D11 -0.00575 -0.01121 0.000001000.00000 89 D12 -0.16711 0.15535 0.000001000.00000 90 D13 -0.09451 0.05743 0.000001000.00000 91 D14 -0.01867 -0.03764 0.000001000.00000 92 D15 -0.18003 0.12893 0.000001000.00000 93 D16 -0.10743 0.03100 0.000001000.00000 94 D17 -0.17006 0.09478 0.000001000.00000 95 D18 -0.17264 0.09867 0.000001000.00000 96 D19 -0.15999 0.12270 0.000001000.00000 97 D20 -0.02537 -0.02409 0.000001000.00000 98 D21 -0.02795 -0.02020 0.000001000.00000 99 D22 -0.01530 0.00384 0.000001000.00000 100 D23 -0.06895 0.02096 0.000001000.00000 101 D24 -0.07153 0.02485 0.000001000.00000 102 D25 -0.05888 0.04889 0.000001000.00000 103 D26 0.02089 0.00236 0.000001000.00000 104 D27 0.03806 -0.00233 0.000001000.00000 105 D28 0.01337 -0.01217 0.000001000.00000 106 D29 0.02031 0.01773 0.000001000.00000 107 D30 0.03748 0.01305 0.000001000.00000 108 D31 0.01278 0.00320 0.000001000.00000 109 D32 0.02571 -0.00267 0.000001000.00000 110 D33 0.04288 -0.00736 0.000001000.00000 111 D34 0.01819 -0.01720 0.000001000.00000 112 D35 0.10818 -0.12477 0.000001000.00000 113 D36 0.11274 -0.10627 0.000001000.00000 114 D37 0.11732 -0.11116 0.000001000.00000 115 D38 -0.04958 0.03829 0.000001000.00000 116 D39 -0.04501 0.05678 0.000001000.00000 117 D40 -0.04044 0.05190 0.000001000.00000 118 D41 -0.00389 -0.00297 0.000001000.00000 119 D42 0.00068 0.01552 0.000001000.00000 120 D43 0.00525 0.01064 0.000001000.00000 121 D44 0.06578 -0.02416 0.000001000.00000 122 D45 0.06803 -0.02368 0.000001000.00000 123 D46 0.07112 -0.00550 0.000001000.00000 124 D47 0.04872 -0.01459 0.000001000.00000 125 D48 0.05098 -0.01411 0.000001000.00000 126 D49 0.05406 0.00406 0.000001000.00000 127 D50 0.04277 -0.00815 0.000001000.00000 128 D51 0.04503 -0.00768 0.000001000.00000 129 D52 0.04812 0.01050 0.000001000.00000 130 D53 0.00321 0.04758 0.000001000.00000 131 D54 0.02650 0.02848 0.000001000.00000 132 D55 0.02837 0.01210 0.000001000.00000 133 D56 0.04544 -0.00910 0.000001000.00000 134 D57 0.03488 -0.02436 0.000001000.00000 135 D58 0.03023 -0.01946 0.000001000.00000 136 D59 0.03217 0.01624 0.000001000.00000 137 D60 0.02161 0.00098 0.000001000.00000 138 D61 0.01697 0.00588 0.000001000.00000 139 D62 0.02844 0.00723 0.000001000.00000 140 D63 0.01787 -0.00803 0.000001000.00000 141 D64 0.01323 -0.00313 0.000001000.00000 142 D65 -0.10639 0.04324 0.000001000.00000 143 D66 0.11596 -0.03784 0.000001000.00000 144 D67 -0.07007 0.08817 0.000001000.00000 145 D68 -0.04955 0.01444 0.000001000.00000 146 D69 0.05381 -0.10649 0.000001000.00000 147 D70 -0.10548 0.04445 0.000001000.00000 148 D71 -0.16097 0.09817 0.000001000.00000 149 D72 -0.05761 -0.02275 0.000001000.00000 150 D73 -0.21690 0.12818 0.000001000.00000 151 D74 0.01071 -0.00846 0.000001000.00000 152 D75 0.11408 -0.12938 0.000001000.00000 153 D76 -0.04522 0.02156 0.000001000.00000 154 D77 0.11657 -0.00630 0.000001000.00000 155 D78 0.11651 -0.01457 0.000001000.00000 156 D79 0.24395 -0.10379 0.000001000.00000 157 D80 0.24389 -0.11206 0.000001000.00000 158 D81 0.07381 0.00634 0.000001000.00000 159 D82 0.07375 -0.00193 0.000001000.00000 160 D83 -0.01859 -0.01411 0.000001000.00000 161 D84 -0.00882 -0.02409 0.000001000.00000 162 D85 -0.00931 -0.02513 0.000001000.00000 163 D86 0.00046 -0.03511 0.000001000.00000 164 D87 -0.16219 0.12661 0.000001000.00000 165 D88 -0.15242 0.11663 0.000001000.00000 166 D89 -0.07392 -0.02068 0.000001000.00000 167 D90 -0.07392 -0.02719 0.000001000.00000 168 D91 0.04629 0.03375 0.000001000.00000 169 D92 0.05376 0.02597 0.000001000.00000 RFO step: Lambda0=1.243443226D-05 Lambda=-6.67002283D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06661120 RMS(Int)= 0.00354604 Iteration 2 RMS(Cart)= 0.00416765 RMS(Int)= 0.00123638 Iteration 3 RMS(Cart)= 0.00001108 RMS(Int)= 0.00123633 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07953 0.00019 0.00000 -0.00046 -0.00046 2.07907 R2 2.63442 0.00370 0.00000 0.01408 0.01570 2.65012 R3 2.62028 0.00906 0.00000 0.02078 0.02170 2.64198 R4 2.08078 0.00001 0.00000 -0.00099 -0.00099 2.07979 R5 2.63255 0.00005 0.00000 -0.00227 -0.00168 2.63087 R6 2.08513 0.00014 0.00000 -0.00202 -0.00202 2.08311 R7 2.80042 0.00707 0.00000 0.02439 0.02252 2.82294 R8 4.04873 -0.00123 0.00000 0.05409 0.05366 4.10239 R9 2.08296 0.00002 0.00000 0.00030 0.00030 2.08326 R10 2.81675 0.00156 0.00000 -0.00718 -0.00733 2.80942 R11 4.13418 -0.00096 0.00000 -0.04151 -0.04294 4.09124 R12 2.12846 0.00040 0.00000 -0.00005 -0.00005 2.12841 R13 2.11914 0.00039 0.00000 -0.00067 -0.00021 2.11893 R14 2.88125 0.00025 0.00000 -0.00113 -0.00072 2.88053 R15 4.25435 0.00214 0.00000 0.09627 0.09817 4.35252 R16 2.12196 -0.00013 0.00000 0.00176 0.00176 2.12372 R17 2.12596 -0.00012 0.00000 -0.00140 -0.00140 2.12457 R18 2.07158 -0.00039 0.00000 -0.01142 -0.01140 2.06018 R19 2.66259 0.00062 0.00000 -0.01513 -0.01678 2.64581 R20 2.80734 0.00397 0.00000 0.01002 0.01031 2.81765 R21 2.06416 0.00013 0.00000 0.00161 0.00161 2.06577 R22 2.80725 0.00206 0.00000 0.01172 0.01165 2.81890 R23 2.30213 -0.00250 0.00000 0.00580 0.00580 2.30794 R24 2.30718 0.00748 0.00000 -0.00341 -0.00341 2.30377 R25 2.71917 -0.01685 0.00000 -0.11872 -0.11891 2.60025 R26 2.60755 0.02333 0.00000 0.13066 0.13024 2.73779 A1 2.10432 0.00037 0.00000 -0.00338 -0.00295 2.10137 A2 2.11342 0.00078 0.00000 -0.00111 -0.00066 2.11276 A3 2.05346 -0.00115 0.00000 0.00705 0.00599 2.05946 A4 2.10015 -0.00006 0.00000 0.00044 0.00106 2.10120 A5 2.06929 0.00021 0.00000 -0.00641 -0.00786 2.06143 A6 2.10213 -0.00015 0.00000 0.00454 0.00525 2.10738 A7 2.08839 0.00079 0.00000 0.00291 0.00352 2.09190 A8 2.07852 0.00006 0.00000 0.01065 0.01019 2.08871 A9 1.73148 -0.00158 0.00000 -0.03717 -0.03559 1.69589 A10 2.03296 -0.00033 0.00000 -0.00560 -0.00570 2.02727 A11 1.70135 0.00056 0.00000 0.02485 0.02521 1.72656 A12 1.66056 -0.00017 0.00000 -0.00543 -0.00788 1.65268 A13 2.09155 -0.00108 0.00000 -0.00303 -0.00242 2.08913 A14 2.10150 0.00085 0.00000 0.01024 0.00919 2.11069 A15 1.70786 -0.00010 0.00000 -0.00759 -0.00597 1.70189 A16 2.03076 0.00034 0.00000 -0.00669 -0.00599 2.02477 A17 1.70761 0.00052 0.00000 0.01637 0.01595 1.72357 A18 1.61777 -0.00065 0.00000 -0.00982 -0.01175 1.60602 A19 1.86465 0.00112 0.00000 0.00398 0.00512 1.86977 A20 1.91644 0.00004 0.00000 0.00492 0.00237 1.91880 A21 1.99571 -0.00246 0.00000 -0.03697 -0.03777 1.95795 A22 1.87074 -0.00040 0.00000 -0.00521 -0.00468 1.86606 A23 1.89867 0.00055 0.00000 -0.00632 -0.00848 1.89019 A24 1.91300 0.00125 0.00000 0.03991 0.04340 1.95641 A25 1.73952 -0.00145 0.00000 -0.07017 -0.07444 1.66508 A26 1.96045 0.00323 0.00000 0.03957 0.03750 1.99794 A27 1.92302 -0.00109 0.00000 -0.02688 -0.02731 1.89571 A28 1.89156 -0.00079 0.00000 0.00423 0.00594 1.89750 A29 1.91964 -0.00114 0.00000 -0.00016 0.00222 1.92186 A30 1.91574 -0.00107 0.00000 -0.01970 -0.02086 1.89488 A31 1.84997 0.00073 0.00000 0.00054 0.00014 1.85011 A32 1.57440 -0.00097 0.00000 -0.00529 -0.00566 1.56874 A33 1.87620 0.00098 0.00000 0.02393 0.02329 1.89949 A34 1.74964 -0.00065 0.00000 -0.04517 -0.04414 1.70550 A35 2.19070 -0.00051 0.00000 -0.00145 -0.00257 2.18813 A36 2.09957 -0.00003 0.00000 0.01154 0.01214 2.11171 A37 1.86561 0.00088 0.00000 0.00279 0.00319 1.86880 A38 1.80236 0.00186 0.00000 0.07156 0.06644 1.86880 A39 1.87253 0.00050 0.00000 -0.01430 -0.01624 1.85629 A40 1.53792 0.00004 0.00000 0.01415 0.01439 1.55232 A41 1.73553 0.00008 0.00000 0.03960 0.04117 1.77670 A42 2.20050 -0.00009 0.00000 0.00083 0.00066 2.20116 A43 1.87331 -0.00084 0.00000 -0.00339 -0.00292 1.87039 A44 2.11041 0.00069 0.00000 -0.01577 -0.01665 2.09375 A45 1.88808 -0.00152 0.00000 -0.01137 -0.01208 1.87600 A46 2.36057 0.00096 0.00000 -0.00896 -0.00905 2.35152 A47 1.88586 0.00524 0.00000 0.03829 0.03847 1.92433 A48 2.03674 -0.00620 0.00000 -0.02936 -0.02945 2.00729 A49 2.35421 -0.00293 0.00000 -0.00039 -0.00024 2.35397 A50 1.91159 -0.00376 0.00000 -0.02614 -0.02652 1.88507 A51 2.01724 0.00669 0.00000 0.02675 0.02690 2.04414 D1 -0.00393 0.00011 0.00000 0.03422 0.03412 0.03018 D2 -2.98309 0.00018 0.00000 0.04375 0.04404 -2.93905 D3 2.97376 0.00016 0.00000 0.05150 0.05112 3.02489 D4 -0.00539 0.00024 0.00000 0.06103 0.06105 0.05565 D5 0.01503 0.00026 0.00000 -0.00286 -0.00307 0.01196 D6 -2.68468 -0.00096 0.00000 -0.02142 -0.02240 -2.70708 D7 1.83236 0.00017 0.00000 0.00432 0.00563 1.83800 D8 -2.96176 0.00024 0.00000 -0.02002 -0.01998 -2.98174 D9 0.62171 -0.00097 0.00000 -0.03858 -0.03930 0.58240 D10 -1.14443 0.00016 0.00000 -0.01284 -0.01127 -1.15570 D11 2.93511 0.00011 0.00000 0.01836 0.01770 2.95281 D12 -0.58295 0.00050 0.00000 0.01850 0.01880 -0.56415 D13 1.12418 -0.00014 0.00000 0.00452 0.00319 1.12737 D14 -0.04386 0.00018 0.00000 0.02830 0.02807 -0.01578 D15 2.72127 0.00057 0.00000 0.02843 0.02917 2.75044 D16 -1.85479 -0.00007 0.00000 0.01446 0.01356 -1.84123 D17 1.46625 0.00130 0.00000 -0.07423 -0.07407 1.39217 D18 -2.79380 0.00146 0.00000 -0.07568 -0.07557 -2.86937 D19 -0.63535 0.00134 0.00000 -0.04628 -0.04449 -0.67984 D20 -1.24720 -0.00015 0.00000 -0.09416 -0.09481 -1.34202 D21 0.77594 0.00001 0.00000 -0.09561 -0.09631 0.67962 D22 2.93438 -0.00011 0.00000 -0.06621 -0.06523 2.86915 D23 -3.01005 -0.00063 0.00000 -0.11841 -0.11814 -3.12819 D24 -0.98691 -0.00047 0.00000 -0.11986 -0.11964 -1.10655 D25 1.17154 -0.00059 0.00000 -0.09046 -0.08856 1.08298 D26 -3.05538 -0.00062 0.00000 -0.06501 -0.06690 -3.12228 D27 1.00058 0.00008 0.00000 -0.06724 -0.06769 0.93290 D28 -0.94555 -0.00093 0.00000 -0.05940 -0.05984 -1.00539 D29 -0.92972 -0.00005 0.00000 -0.06468 -0.06592 -0.99564 D30 3.12624 0.00065 0.00000 -0.06692 -0.06671 3.05954 D31 1.18011 -0.00036 0.00000 -0.05908 -0.05886 1.12125 D32 1.12285 -0.00033 0.00000 -0.06724 -0.06905 1.05380 D33 -1.10437 0.00037 0.00000 -0.06948 -0.06984 -1.17421 D34 -3.05051 -0.00064 0.00000 -0.06164 -0.06199 -3.11250 D35 0.51762 0.00026 0.00000 -0.09923 -0.10126 0.41635 D36 2.66434 0.00026 0.00000 -0.09112 -0.09239 2.57194 D37 -1.60193 0.00008 0.00000 -0.10271 -0.10364 -1.70557 D38 -2.98784 0.00033 0.00000 -0.09850 -0.09961 -3.08746 D39 -0.84112 0.00033 0.00000 -0.09039 -0.09075 -0.93187 D40 1.17580 0.00016 0.00000 -0.10198 -0.10199 1.07381 D41 -1.24046 0.00063 0.00000 -0.08603 -0.08847 -1.32893 D42 0.90626 0.00063 0.00000 -0.07792 -0.07960 0.82666 D43 2.92318 0.00046 0.00000 -0.08951 -0.09084 2.83233 D44 -0.98546 -0.00120 0.00000 -0.08308 -0.08262 -1.06808 D45 3.07482 -0.00121 0.00000 -0.08634 -0.08528 2.98953 D46 0.96224 -0.00193 0.00000 -0.07524 -0.07456 0.88768 D47 -3.11011 -0.00018 0.00000 -0.08210 -0.08255 3.09053 D48 0.95017 -0.00019 0.00000 -0.08537 -0.08521 0.86495 D49 -1.16242 -0.00091 0.00000 -0.07426 -0.07449 -1.23690 D50 1.12982 -0.00047 0.00000 -0.07556 -0.07620 1.05363 D51 -1.09309 -0.00049 0.00000 -0.07883 -0.07886 -1.17195 D52 3.07752 -0.00120 0.00000 -0.06772 -0.06814 3.00938 D53 0.61168 -0.00070 0.00000 0.13311 0.12922 0.74091 D54 2.63097 0.00043 0.00000 0.13750 0.13392 2.76489 D55 -1.59439 0.00153 0.00000 0.14852 0.14489 -1.44950 D56 0.07108 -0.00022 0.00000 0.10896 0.10911 0.18019 D57 -2.07754 -0.00024 0.00000 0.11595 0.11624 -1.96130 D58 2.17674 0.00017 0.00000 0.12687 0.12682 2.30355 D59 -2.01148 -0.00044 0.00000 0.13220 0.13174 -1.87974 D60 2.12309 -0.00047 0.00000 0.13919 0.13886 2.26195 D61 0.09418 -0.00006 0.00000 0.15011 0.14944 0.24362 D62 2.23137 -0.00098 0.00000 0.11964 0.11760 2.34897 D63 0.08275 -0.00100 0.00000 0.12663 0.12473 0.20748 D64 -1.94616 -0.00060 0.00000 0.13755 0.13531 -1.81085 D65 0.30877 0.00048 0.00000 -0.17073 -0.17016 0.13861 D66 1.29561 -0.00114 0.00000 0.10663 0.10786 1.40347 D67 -2.43681 -0.00014 0.00000 0.13524 0.13719 -2.29962 D68 -0.00058 -0.00061 0.00000 0.07839 0.07911 0.07853 D69 1.75547 -0.00020 0.00000 0.08598 0.08535 1.84082 D70 -1.85210 -0.00056 0.00000 0.04112 0.04077 -1.81132 D71 -1.80312 0.00014 0.00000 0.06678 0.06904 -1.73408 D72 -0.04707 0.00055 0.00000 0.07437 0.07528 0.02821 D73 2.62855 0.00019 0.00000 0.02951 0.03070 2.65925 D74 1.86515 -0.00056 0.00000 0.03855 0.04016 1.90531 D75 -2.66199 -0.00016 0.00000 0.04615 0.04640 -2.61559 D76 0.01363 -0.00051 0.00000 0.00128 0.00182 0.01545 D77 -1.21516 0.00088 0.00000 0.00646 0.00642 -1.20873 D78 1.93119 0.00134 0.00000 0.01238 0.01231 1.94350 D79 0.46573 -0.00067 0.00000 -0.02441 -0.02459 0.44114 D80 -2.67111 -0.00021 0.00000 -0.01849 -0.01871 -2.68981 D81 3.11367 -0.00021 0.00000 -0.00248 -0.00241 3.11126 D82 -0.02317 0.00025 0.00000 0.00344 0.00348 -0.01969 D83 1.21557 -0.00030 0.00000 -0.02151 -0.02082 1.19476 D84 -1.94624 0.00005 0.00000 -0.00670 -0.00577 -1.95201 D85 -3.12053 0.00003 0.00000 -0.02223 -0.02278 3.13987 D86 0.00084 0.00038 0.00000 -0.00743 -0.00773 -0.00690 D87 -0.41598 -0.00053 0.00000 -0.05921 -0.05884 -0.47482 D88 2.70539 -0.00018 0.00000 -0.04441 -0.04379 2.66160 D89 0.02385 -0.00009 0.00000 -0.00859 -0.00876 0.01510 D90 -3.11399 0.00025 0.00000 -0.00395 -0.00416 -3.11815 D91 -0.01551 -0.00018 0.00000 0.00986 0.01016 -0.00535 D92 3.11020 0.00000 0.00000 0.02128 0.02193 3.13213 Item Value Threshold Converged? Maximum Force 0.023327 0.000450 NO RMS Force 0.002755 0.000300 NO Maximum Displacement 0.259779 0.001800 NO RMS Displacement 0.066711 0.001200 NO Predicted change in Energy=-5.450073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.656044 0.139200 0.054860 2 1 0 -2.181514 0.714562 -0.721848 3 6 0 -1.550341 -1.255644 -0.044704 4 1 0 -1.967320 -1.784899 -0.914926 5 6 0 -1.238170 0.745916 1.243094 6 1 0 -1.445075 1.814797 1.415788 7 6 0 -1.099740 -1.960460 1.068130 8 1 0 -1.174523 -3.060201 1.085166 9 6 0 -0.093772 0.164873 2.007478 10 1 0 0.851776 0.505237 1.498895 11 1 0 -0.075012 0.585744 3.046613 12 6 0 -0.115763 -1.359279 2.006532 13 1 0 -0.326087 -1.743403 3.041518 14 1 0 0.910984 -1.731974 1.740302 15 6 0 -2.763273 -0.104970 2.532597 16 1 0 -2.349587 0.442812 3.379555 17 6 0 -2.754233 -1.497289 2.385446 18 1 0 -2.357239 -2.218656 3.104486 19 8 0 -4.449952 1.508085 1.620896 20 8 0 -4.388550 -2.900738 1.106088 21 8 0 -4.630420 -0.636312 1.202705 22 6 0 -3.955345 0.405315 1.796549 23 6 0 -3.928300 -1.858155 1.538982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100198 0.000000 3 C 1.402382 2.176835 0.000000 4 H 2.177048 2.516041 1.100577 0.000000 5 C 1.398078 2.179880 2.400440 3.404957 0.000000 6 H 2.168930 2.514428 3.401723 4.320044 1.102334 7 C 2.396823 3.395585 1.392195 2.171642 2.715556 8 H 3.395521 4.304435 2.162007 2.501058 3.809924 9 C 2.500814 3.479949 2.889794 3.981487 1.493834 10 H 2.916913 3.765151 3.354633 4.361027 2.119253 11 H 3.413158 4.319171 3.888900 4.989445 2.152039 12 C 2.902918 4.001525 2.505259 3.484872 2.504892 13 H 3.772679 4.862831 3.355812 4.283552 3.203582 14 H 3.596059 4.648791 3.077540 3.916333 3.317532 15 C 2.724840 3.406095 3.072089 3.916774 2.170890 16 H 3.409806 4.113831 3.905009 4.852978 2.427260 17 C 3.052170 3.856885 2.722752 3.405056 2.938602 18 H 3.918083 4.824466 3.390557 4.061509 3.675022 19 O 3.483136 3.356179 4.338222 4.841240 3.322527 20 O 4.220531 4.613322 3.476505 3.345436 4.820969 21 O 3.281140 3.394982 3.380309 3.591060 3.663270 22 C 2.896735 3.095873 3.454423 4.012652 2.793807 23 C 3.369746 3.844669 2.919892 3.142049 3.755733 6 7 8 9 10 6 H 0.000000 7 C 3.806926 0.000000 8 H 4.893681 1.102413 0.000000 9 C 2.213225 2.532072 3.524172 0.000000 10 H 2.645256 3.173899 4.121821 1.126306 0.000000 11 H 2.459112 3.383433 4.283587 1.121287 1.805781 12 C 3.491534 1.486683 2.205226 1.524311 2.161075 13 H 4.068897 2.130707 2.506215 2.182826 2.970426 14 H 4.270352 2.132377 2.557876 2.163087 2.250976 15 C 2.582714 2.890475 3.654117 2.734008 3.809130 16 H 2.560638 3.560972 4.349264 2.654910 3.713422 17 C 3.691076 2.164993 2.574666 3.159698 4.218931 18 H 4.466821 2.407221 2.486899 3.465244 4.505030 19 O 3.027446 4.853893 5.646653 4.574928 5.397121 20 O 5.567425 3.420794 3.218048 5.353091 6.262266 21 O 4.024893 3.773218 4.222828 4.676615 5.607614 22 C 2.903976 3.779148 4.499870 3.874796 4.817363 23 C 4.435331 2.869306 3.038774 4.360703 5.332575 11 12 13 14 15 11 H 0.000000 12 C 2.206025 0.000000 13 H 2.342647 1.123825 0.000000 14 H 2.837332 1.124273 1.795449 0.000000 15 C 2.822773 2.976465 2.980493 4.095734 0.000000 16 H 2.303253 3.181619 2.998060 4.248314 1.090202 17 C 3.457512 2.669109 2.527230 3.728954 1.400102 18 H 3.616154 2.639744 2.086962 3.574792 2.227014 19 O 4.692919 5.211113 5.440277 6.265132 2.505601 20 O 5.876036 4.630723 4.646387 5.463816 3.534511 21 O 5.064105 4.642300 4.809799 5.674208 2.353120 22 C 4.080710 4.230871 4.397550 5.315291 1.491037 23 C 4.805561 3.873360 3.904705 4.845113 2.327706 16 17 18 19 20 16 H 0.000000 17 C 2.217201 0.000000 18 H 2.675656 1.093157 0.000000 19 O 2.939256 3.534442 4.524278 0.000000 20 O 4.528283 2.505478 2.930026 4.439203 0.000000 21 O 3.332474 2.379125 3.359752 2.192235 2.279355 22 C 2.255166 2.325805 3.339141 1.221308 3.405053 23 C 3.342827 1.491697 2.246997 3.407404 1.219101 21 22 23 21 O 0.000000 22 C 1.375996 0.000000 23 C 1.448776 2.278238 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 0.830963 -0.619109 1.472338 2 1 0 0.316545 -1.127940 2.301132 3 6 0 0.886015 0.781368 1.424286 4 1 0 0.439774 1.384069 2.229823 5 6 0 1.284797 -1.332366 0.358821 6 1 0 1.117997 -2.420347 0.298707 7 6 0 1.325221 1.380582 0.246896 8 1 0 1.211803 2.468897 0.112652 9 6 0 2.417354 -0.794000 -0.452980 10 1 0 3.367945 -1.043968 0.096982 11 1 0 2.463925 -1.321382 -1.441405 12 6 0 2.341454 0.719891 -0.613909 13 1 0 2.130576 0.984534 -1.685580 14 1 0 3.350982 1.155856 -0.379862 15 6 0 -0.253277 -0.678769 -1.026785 16 1 0 0.190039 -1.297542 -1.807254 17 6 0 -0.295324 0.720701 -1.028088 18 1 0 0.084826 1.376030 -1.816138 19 8 0 -1.893063 -2.246892 0.036288 20 8 0 -1.994062 2.190936 0.081019 21 8 0 -2.154462 -0.078326 0.223070 22 6 0 -1.435623 -1.151555 -0.251078 23 6 0 -1.491868 1.125931 -0.234847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2516293 0.8599181 0.6539409 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 468.6342567769 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.010618 0.002860 -0.008523 Ang= 1.59 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) = -0.482030470058E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-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 0.004681604 -0.001859425 0.005923522 2 1 -0.000131086 -0.000017420 0.000528021 3 6 -0.001237758 0.003965872 0.002448846 4 1 -0.000181790 0.000307844 0.000268922 5 6 -0.000136805 -0.001574107 -0.004978224 6 1 -0.001098420 -0.000472065 0.000346983 7 6 -0.000173493 0.000471495 -0.004670620 8 1 -0.000116219 -0.000133861 0.000263015 9 6 -0.004767132 -0.001529193 -0.006615469 10 1 0.000326874 0.001169288 0.000878000 11 1 0.000069158 -0.003179599 0.000171980 12 6 0.004374840 0.001100279 0.006467228 13 1 0.002465286 0.001039305 0.001370101 14 1 0.000367670 -0.000726119 -0.001495675 15 6 -0.002298711 0.006362770 0.000973024 16 1 0.001625780 0.002372681 0.000302848 17 6 -0.006710255 -0.006219361 -0.002800174 18 1 -0.000062354 -0.000993593 -0.000586206 19 8 0.000875943 0.010494549 0.001952400 20 8 -0.000969884 0.008076821 0.000676951 21 8 0.001383711 -0.046228834 -0.004644209 22 6 0.007780707 0.014539763 0.006963505 23 6 -0.006067665 0.013032909 -0.003744769 ------------------------------------------------------------------- Cartesian Forces: Max 0.046228834 RMS 0.006938208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025998154 RMS 0.003353305 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 --- -0.07227 -0.00801 0.00511 0.00671 0.00699 Eigenvalues --- 0.01046 0.01155 0.01231 0.01517 0.01729 Eigenvalues --- 0.01807 0.02007 0.02164 0.02433 0.02929 Eigenvalues --- 0.03254 0.03272 0.03662 0.03696 0.03846 Eigenvalues --- 0.03893 0.04171 0.04235 0.04632 0.05148 Eigenvalues --- 0.05351 0.05824 0.06575 0.06980 0.07204 Eigenvalues --- 0.07822 0.08787 0.10226 0.10589 0.10793 Eigenvalues --- 0.11061 0.12260 0.14000 0.15457 0.20948 Eigenvalues --- 0.24119 0.25195 0.27823 0.28814 0.29474 Eigenvalues --- 0.30726 0.32054 0.32743 0.37485 0.38027 Eigenvalues --- 0.38135 0.39180 0.40107 0.40312 0.40917 Eigenvalues --- 0.41472 0.42994 0.44363 0.44560 0.48387 Eigenvalues --- 0.55707 0.94644 0.960241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 D12 R5 1 0.56460 0.48219 -0.16406 0.15649 -0.15625 R3 R2 D15 D73 D75 1 -0.14910 0.14791 0.13051 0.12876 -0.12873 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00241 0.00063 0.00120 -0.07227 2 R2 -0.04900 0.14791 -0.00308 -0.00801 3 R3 0.05526 -0.14910 -0.00103 0.00511 4 R4 -0.00244 0.00221 0.00011 0.00671 5 R5 0.05906 -0.15625 -0.00100 0.00699 6 R6 -0.00258 0.00279 0.00110 0.01046 7 R7 -0.00001 -0.01107 -0.00084 0.01155 8 R8 -0.35630 0.48219 -0.00043 0.01231 9 R9 -0.00259 -0.00366 0.00045 0.01517 10 R10 0.00592 -0.02801 0.00093 0.01729 11 R11 -0.28184 0.56460 0.00083 0.01807 12 R12 -0.00450 0.00159 -0.00213 0.02007 13 R13 0.00693 -0.00252 0.00039 0.02164 14 R14 0.00926 0.01254 0.00020 0.02433 15 R15 0.19874 0.05631 -0.00046 0.02929 16 R16 -0.00430 0.00062 0.00150 0.03254 17 R17 -0.00434 0.00339 -0.00152 0.03272 18 R18 -0.01619 0.00822 -0.00055 0.03662 19 R19 0.04976 -0.16406 -0.00001 0.03696 20 R20 0.00009 0.01710 -0.00073 0.03846 21 R21 -0.00185 -0.01110 0.00035 0.03893 22 R22 0.00449 0.00811 0.00012 0.04171 23 R23 0.00296 -0.00182 -0.00068 0.04235 24 R24 0.00314 -0.00206 0.00021 0.04632 25 R25 0.00954 0.00878 0.00016 0.05148 26 R26 -0.00099 0.01089 0.00118 0.05351 27 A1 0.01198 -0.03883 -0.00027 0.05824 28 A2 0.01164 0.02938 -0.00239 0.06575 29 A3 -0.02270 0.01122 0.00023 0.06980 30 A4 0.01081 -0.04473 0.00378 0.07204 31 A5 -0.01864 0.02829 0.00049 0.07822 32 A6 0.00976 0.02113 -0.00056 0.08787 33 A7 -0.01486 0.03020 -0.00101 0.10226 34 A8 -0.03054 0.02288 -0.00052 0.10589 35 A9 0.05655 -0.04446 0.00253 0.10793 36 A10 -0.01025 -0.00920 0.00444 0.11061 37 A11 0.00523 -0.01662 0.00134 0.12260 38 A12 0.07367 -0.04621 -0.00180 0.14000 39 A13 -0.01342 0.01560 -0.00128 0.15457 40 A14 -0.03701 0.03328 -0.00274 0.20948 41 A15 0.09083 -0.08363 0.02303 0.24119 42 A16 -0.00196 0.00500 -0.01802 0.25195 43 A17 0.02918 -0.01609 0.00064 0.27823 44 A18 0.02159 -0.04659 -0.00202 0.28814 45 A19 0.03399 -0.02170 0.00392 0.29474 46 A20 -0.02054 -0.00901 0.00440 0.30726 47 A21 -0.03110 0.03121 0.02077 0.32054 48 A22 -0.00959 0.01806 -0.00455 0.32743 49 A23 -0.01191 -0.02632 -0.00878 0.37485 50 A24 0.04025 0.00549 -0.00127 0.38027 51 A25 -0.07051 0.06529 0.00005 0.38135 52 A26 -0.01135 0.00687 0.00372 0.39180 53 A27 0.01238 0.00272 0.00025 0.40107 54 A28 -0.00708 -0.00541 0.00039 0.40312 55 A29 0.00281 0.00862 -0.00117 0.40917 56 A30 0.00201 -0.01112 0.00002 0.41472 57 A31 0.00198 -0.00259 -0.00083 0.42994 58 A32 0.09129 -0.07176 -0.00652 0.44363 59 A33 0.02389 -0.00843 0.00323 0.44560 60 A34 0.04582 -0.02443 -0.00852 0.48387 61 A35 -0.05801 0.03515 -0.00098 0.55707 62 A36 -0.02601 -0.00011 0.01540 0.94644 63 A37 0.00026 0.01890 -0.00213 0.96024 64 A38 -0.08638 0.04839 0.000001000.00000 65 A39 -0.00618 -0.00772 0.000001000.00000 66 A40 0.09308 -0.09796 0.000001000.00000 67 A41 0.05744 -0.03725 0.000001000.00000 68 A42 -0.03488 0.03563 0.000001000.00000 69 A43 -0.01530 0.03380 0.000001000.00000 70 A44 -0.02564 0.00539 0.000001000.00000 71 A45 0.00172 -0.01903 0.000001000.00000 72 A46 -0.00844 0.00407 0.000001000.00000 73 A47 0.00235 -0.01366 0.000001000.00000 74 A48 0.00608 0.00966 0.000001000.00000 75 A49 -0.01236 0.00940 0.000001000.00000 76 A50 0.01245 -0.02005 0.000001000.00000 77 A51 -0.00004 0.01062 0.000001000.00000 78 D1 0.05790 -0.02268 0.000001000.00000 79 D2 0.04452 -0.05532 0.000001000.00000 80 D3 0.06581 -0.00661 0.000001000.00000 81 D4 0.05243 -0.03925 0.000001000.00000 82 D5 -0.02787 0.02046 0.000001000.00000 83 D6 0.12300 -0.09434 0.000001000.00000 84 D7 0.00958 -0.01865 0.000001000.00000 85 D8 -0.03584 0.01031 0.000001000.00000 86 D9 0.11503 -0.10449 0.000001000.00000 87 D10 0.00161 -0.02879 0.000001000.00000 88 D11 -0.00644 -0.01044 0.000001000.00000 89 D12 -0.16811 0.15649 0.000001000.00000 90 D13 -0.09387 0.05636 0.000001000.00000 91 D14 -0.01997 -0.03643 0.000001000.00000 92 D15 -0.18164 0.13051 0.000001000.00000 93 D16 -0.10740 0.03038 0.000001000.00000 94 D17 -0.16881 0.09350 0.000001000.00000 95 D18 -0.17203 0.09821 0.000001000.00000 96 D19 -0.15790 0.12151 0.000001000.00000 97 D20 -0.02250 -0.02612 0.000001000.00000 98 D21 -0.02572 -0.02140 0.000001000.00000 99 D22 -0.01159 0.00189 0.000001000.00000 100 D23 -0.06480 0.01849 0.000001000.00000 101 D24 -0.06802 0.02321 0.000001000.00000 102 D25 -0.05389 0.04650 0.000001000.00000 103 D26 0.02191 -0.00032 0.000001000.00000 104 D27 0.03963 -0.00557 0.000001000.00000 105 D28 0.01360 -0.01367 0.000001000.00000 106 D29 0.02258 0.01536 0.000001000.00000 107 D30 0.04031 0.01011 0.000001000.00000 108 D31 0.01428 0.00201 0.000001000.00000 109 D32 0.02913 -0.00712 0.000001000.00000 110 D33 0.04686 -0.01237 0.000001000.00000 111 D34 0.02082 -0.02048 0.000001000.00000 112 D35 0.11183 -0.12732 0.000001000.00000 113 D36 0.11702 -0.10913 0.000001000.00000 114 D37 0.12218 -0.11361 0.000001000.00000 115 D38 -0.04618 0.03565 0.000001000.00000 116 D39 -0.04099 0.05385 0.000001000.00000 117 D40 -0.03583 0.04937 0.000001000.00000 118 D41 -0.00288 -0.00518 0.000001000.00000 119 D42 0.00231 0.01301 0.000001000.00000 120 D43 0.00748 0.00854 0.000001000.00000 121 D44 0.06872 -0.02659 0.000001000.00000 122 D45 0.07388 -0.02799 0.000001000.00000 123 D46 0.07285 -0.00709 0.000001000.00000 124 D47 0.05156 -0.01686 0.000001000.00000 125 D48 0.05672 -0.01827 0.000001000.00000 126 D49 0.05569 0.00264 0.000001000.00000 127 D50 0.04604 -0.01122 0.000001000.00000 128 D51 0.05120 -0.01263 0.000001000.00000 129 D52 0.05017 0.00828 0.000001000.00000 130 D53 -0.01058 0.05349 0.000001000.00000 131 D54 0.01372 0.03316 0.000001000.00000 132 D55 0.01600 0.01552 0.000001000.00000 133 D56 0.04027 -0.00491 0.000001000.00000 134 D57 0.03003 -0.02018 0.000001000.00000 135 D58 0.02497 -0.01549 0.000001000.00000 136 D59 0.02442 0.02014 0.000001000.00000 137 D60 0.01418 0.00487 0.000001000.00000 138 D61 0.00912 0.00956 0.000001000.00000 139 D62 0.02011 0.01137 0.000001000.00000 140 D63 0.00987 -0.00390 0.000001000.00000 141 D64 0.00481 0.00079 0.000001000.00000 142 D65 -0.09072 0.03089 0.000001000.00000 143 D66 0.11400 -0.03885 0.000001000.00000 144 D67 -0.07576 0.08875 0.000001000.00000 145 D68 -0.04982 0.01338 0.000001000.00000 146 D69 0.05217 -0.10581 0.000001000.00000 147 D70 -0.10551 0.04463 0.000001000.00000 148 D71 -0.16058 0.09752 0.000001000.00000 149 D72 -0.05860 -0.02168 0.000001000.00000 150 D73 -0.21628 0.12876 0.000001000.00000 151 D74 0.01189 -0.00953 0.000001000.00000 152 D75 0.11387 -0.12873 0.000001000.00000 153 D76 -0.04381 0.02171 0.000001000.00000 154 D77 0.11739 -0.00623 0.000001000.00000 155 D78 0.11893 -0.01421 0.000001000.00000 156 D79 0.24852 -0.10597 0.000001000.00000 157 D80 0.25006 -0.11395 0.000001000.00000 158 D81 0.07369 0.00720 0.000001000.00000 159 D82 0.07523 -0.00077 0.000001000.00000 160 D83 -0.02030 -0.01328 0.000001000.00000 161 D84 -0.01033 -0.02253 0.000001000.00000 162 D85 -0.00862 -0.02551 0.000001000.00000 163 D86 0.00134 -0.03477 0.000001000.00000 164 D87 -0.15819 0.12369 0.000001000.00000 165 D88 -0.14823 0.11444 0.000001000.00000 166 D89 -0.07336 -0.02154 0.000001000.00000 167 D90 -0.07206 -0.02779 0.000001000.00000 168 D91 0.04544 0.03399 0.000001000.00000 169 D92 0.05332 0.02664 0.000001000.00000 RFO step: Lambda0=1.980345221D-05 Lambda=-1.05270914D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07827783 RMS(Int)= 0.00296723 Iteration 2 RMS(Cart)= 0.00372043 RMS(Int)= 0.00116965 Iteration 3 RMS(Cart)= 0.00000544 RMS(Int)= 0.00116964 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07907 -0.00032 0.00000 0.00012 0.00012 2.07920 R2 2.65012 -0.00345 0.00000 -0.01409 -0.01374 2.63638 R3 2.64198 -0.00744 0.00000 -0.00947 -0.00927 2.63272 R4 2.07979 -0.00029 0.00000 0.00087 0.00087 2.08065 R5 2.63087 -0.00134 0.00000 0.00802 0.00814 2.63901 R6 2.08311 -0.00020 0.00000 -0.00187 -0.00187 2.08124 R7 2.82294 -0.00246 0.00000 -0.01453 -0.01518 2.80776 R8 4.10239 -0.00034 0.00000 -0.03768 -0.03942 4.06296 R9 2.08326 0.00015 0.00000 -0.00016 -0.00016 2.08310 R10 2.80942 0.00440 0.00000 0.02615 0.02627 2.83570 R11 4.09124 0.00164 0.00000 0.01260 0.01377 4.10501 R12 2.12841 0.00023 0.00000 0.00282 0.00282 2.13123 R13 2.11893 -0.00055 0.00000 -0.00389 -0.00360 2.11533 R14 2.88053 -0.00152 0.00000 -0.01349 -0.01373 2.86680 R15 4.35252 0.00096 0.00000 0.08591 0.08639 4.43891 R16 2.12372 0.00045 0.00000 0.00003 0.00003 2.12375 R17 2.12457 0.00093 0.00000 0.00084 0.00084 2.12541 R18 2.06018 0.00177 0.00000 0.00618 0.00609 2.06627 R19 2.64581 0.00640 0.00000 0.02987 0.02996 2.67577 R20 2.81765 -0.00134 0.00000 -0.00634 -0.00601 2.81164 R21 2.06577 0.00025 0.00000 0.00076 0.00076 2.06652 R22 2.81890 -0.00157 0.00000 -0.01037 -0.01068 2.80822 R23 2.30794 0.00884 0.00000 0.00200 0.00200 2.30993 R24 2.30377 -0.00678 0.00000 0.00243 0.00243 2.30620 R25 2.60025 0.02600 0.00000 0.13200 0.13216 2.73241 R26 2.73779 -0.02305 0.00000 -0.11176 -0.11199 2.62580 A1 2.10137 -0.00049 0.00000 0.00526 0.00573 2.10711 A2 2.11276 -0.00107 0.00000 -0.00045 -0.00014 2.11262 A3 2.05946 0.00156 0.00000 -0.00772 -0.00872 2.05073 A4 2.10120 -0.00060 0.00000 -0.00548 -0.00503 2.09617 A5 2.06143 0.00095 0.00000 0.01198 0.01104 2.07247 A6 2.10738 -0.00028 0.00000 -0.00787 -0.00735 2.10003 A7 2.09190 0.00061 0.00000 0.01788 0.01784 2.10974 A8 2.08871 -0.00121 0.00000 -0.04226 -0.04234 2.04637 A9 1.69589 -0.00026 0.00000 0.01752 0.01814 1.71403 A10 2.02727 0.00056 0.00000 0.02318 0.02380 2.05107 A11 1.72656 -0.00114 0.00000 -0.04796 -0.04635 1.68022 A12 1.65268 0.00150 0.00000 0.03208 0.02997 1.68265 A13 2.08913 0.00099 0.00000 -0.00050 -0.00023 2.08890 A14 2.11069 -0.00104 0.00000 0.00097 0.00104 2.11173 A15 1.70189 -0.00174 0.00000 -0.03971 -0.04015 1.66174 A16 2.02477 0.00000 0.00000 -0.00610 -0.00646 2.01831 A17 1.72357 -0.00090 0.00000 0.01641 0.01786 1.74143 A18 1.60602 0.00281 0.00000 0.04099 0.03963 1.64565 A19 1.86977 -0.00100 0.00000 -0.01037 -0.01061 1.85916 A20 1.91880 -0.00045 0.00000 0.01014 0.01201 1.93082 A21 1.95795 0.00353 0.00000 0.03548 0.03267 1.99062 A22 1.86606 0.00058 0.00000 0.00398 0.00383 1.86989 A23 1.89019 -0.00044 0.00000 0.00837 0.01076 1.90095 A24 1.95641 -0.00229 0.00000 -0.04751 -0.04852 1.90789 A25 1.66508 0.00085 0.00000 -0.05742 -0.05979 1.60529 A26 1.99794 -0.00402 0.00000 -0.04535 -0.04699 1.95095 A27 1.89571 0.00304 0.00000 0.04060 0.04025 1.93596 A28 1.89750 0.00037 0.00000 -0.00382 -0.00252 1.89499 A29 1.92186 0.00011 0.00000 -0.01610 -0.01629 1.90556 A30 1.89488 0.00151 0.00000 0.03600 0.03770 1.93257 A31 1.85011 -0.00081 0.00000 -0.00900 -0.00928 1.84083 A32 1.56874 -0.00028 0.00000 -0.00125 -0.00055 1.56820 A33 1.89949 -0.00037 0.00000 0.00616 0.00274 1.90223 A34 1.70550 0.00034 0.00000 -0.04826 -0.04660 1.65890 A35 2.18813 0.00046 0.00000 0.00656 0.00684 2.19497 A36 2.11171 0.00074 0.00000 0.00942 0.00876 2.12047 A37 1.86880 -0.00097 0.00000 0.00435 0.00434 1.87314 A38 1.86880 -0.00083 0.00000 0.03868 0.03499 1.90379 A39 1.85629 -0.00190 0.00000 -0.02044 -0.02435 1.83194 A40 1.55232 -0.00001 0.00000 -0.00901 -0.00707 1.54525 A41 1.77670 0.00100 0.00000 0.06335 0.06514 1.84184 A42 2.20116 0.00032 0.00000 0.00718 0.00734 2.20850 A43 1.87039 0.00114 0.00000 -0.00321 -0.00269 1.86770 A44 2.09375 -0.00102 0.00000 -0.01897 -0.01980 2.07396 A45 1.87600 0.00265 0.00000 0.00945 0.00903 1.88503 A46 2.35152 -0.00317 0.00000 -0.01106 -0.01119 2.34033 A47 1.92433 -0.00762 0.00000 -0.04229 -0.04204 1.88229 A48 2.00729 0.01079 0.00000 0.05334 0.05323 2.06052 A49 2.35397 0.00282 0.00000 -0.00086 -0.00054 2.35343 A50 1.88507 0.00479 0.00000 0.03158 0.03090 1.91597 A51 2.04414 -0.00761 0.00000 -0.03075 -0.03041 2.01373 D1 0.03018 0.00017 0.00000 0.02799 0.02777 0.05795 D2 -2.93905 -0.00026 0.00000 0.03763 0.03706 -2.90199 D3 3.02489 0.00004 0.00000 0.00580 0.00564 3.03053 D4 0.05565 -0.00039 0.00000 0.01544 0.01493 0.07058 D5 0.01196 0.00024 0.00000 0.01627 0.01569 0.02765 D6 -2.70708 0.00023 0.00000 0.01399 0.01213 -2.69495 D7 1.83800 -0.00110 0.00000 -0.02466 -0.02307 1.81493 D8 -2.98174 0.00031 0.00000 0.03811 0.03737 -2.94437 D9 0.58240 0.00030 0.00000 0.03584 0.03382 0.61622 D10 -1.15570 -0.00103 0.00000 -0.00282 -0.00138 -1.15709 D11 2.95281 0.00005 0.00000 0.00652 0.00726 2.96007 D12 -0.56415 -0.00013 0.00000 -0.01213 -0.01112 -0.57527 D13 1.12737 0.00191 0.00000 0.01198 0.01103 1.13840 D14 -0.01578 -0.00035 0.00000 0.01595 0.01632 0.00053 D15 2.75044 -0.00052 0.00000 -0.00271 -0.00206 2.74838 D16 -1.84123 0.00151 0.00000 0.02140 0.02009 -1.82114 D17 1.39217 0.00024 0.00000 -0.09334 -0.09293 1.29925 D18 -2.86937 0.00013 0.00000 -0.08911 -0.08811 -2.95748 D19 -0.67984 -0.00061 0.00000 -0.11740 -0.11844 -0.79829 D20 -1.34202 0.00020 0.00000 -0.09505 -0.09566 -1.43768 D21 0.67962 0.00009 0.00000 -0.09081 -0.09084 0.58878 D22 2.86915 -0.00065 0.00000 -0.11910 -0.12117 2.74798 D23 -3.12819 0.00060 0.00000 -0.06197 -0.06373 3.09126 D24 -1.10655 0.00049 0.00000 -0.05774 -0.05892 -1.16547 D25 1.08298 -0.00025 0.00000 -0.08603 -0.08925 0.99373 D26 -3.12228 -0.00073 0.00000 -0.09786 -0.09829 3.06261 D27 0.93290 -0.00101 0.00000 -0.10607 -0.10623 0.82667 D28 -1.00539 0.00000 0.00000 -0.09238 -0.09259 -1.09799 D29 -0.99564 -0.00044 0.00000 -0.08641 -0.08666 -1.08230 D30 3.05954 -0.00072 0.00000 -0.09462 -0.09460 2.96494 D31 1.12125 0.00029 0.00000 -0.08093 -0.08096 1.04028 D32 1.05380 0.00026 0.00000 -0.06390 -0.06457 0.98923 D33 -1.17421 -0.00002 0.00000 -0.07212 -0.07251 -1.24672 D34 -3.11250 0.00099 0.00000 -0.05842 -0.05887 3.11181 D35 0.41635 -0.00039 0.00000 -0.06709 -0.06516 0.35120 D36 2.57194 -0.00074 0.00000 -0.08888 -0.08951 2.48243 D37 -1.70557 0.00011 0.00000 -0.08001 -0.08017 -1.78574 D38 -3.08746 -0.00034 0.00000 -0.08401 -0.08163 3.11410 D39 -0.93187 -0.00069 0.00000 -0.10580 -0.10599 -1.03786 D40 1.07381 0.00016 0.00000 -0.09693 -0.09664 0.97716 D41 -1.32893 0.00007 0.00000 -0.04579 -0.04254 -1.37148 D42 0.82666 -0.00028 0.00000 -0.06757 -0.06690 0.75975 D43 2.83233 0.00057 0.00000 -0.05870 -0.05756 2.77478 D44 -1.06808 0.00015 0.00000 -0.10777 -0.10661 -1.17469 D45 2.98953 0.00020 0.00000 -0.10806 -0.10741 2.88212 D46 0.88768 0.00115 0.00000 -0.09291 -0.09250 0.79518 D47 3.09053 -0.00019 0.00000 -0.10093 -0.10006 2.99046 D48 0.86495 -0.00014 0.00000 -0.10121 -0.10087 0.76409 D49 -1.23690 0.00081 0.00000 -0.08607 -0.08595 -1.32285 D50 1.05363 -0.00062 0.00000 -0.10442 -0.10437 0.94926 D51 -1.17195 -0.00057 0.00000 -0.10471 -0.10517 -1.27712 D52 3.00938 0.00038 0.00000 -0.08956 -0.09026 2.91912 D53 0.74091 -0.00088 0.00000 0.04552 0.04584 0.78674 D54 2.76489 -0.00198 0.00000 0.04068 0.04164 2.80652 D55 -1.44950 -0.00346 0.00000 0.02644 0.03015 -1.41935 D56 0.18019 0.00013 0.00000 0.12162 0.12126 0.30145 D57 -1.96130 -0.00104 0.00000 0.11360 0.11418 -1.84712 D58 2.30355 -0.00099 0.00000 0.11278 0.11320 2.41675 D59 -1.87974 -0.00044 0.00000 0.10806 0.10726 -1.77248 D60 2.26195 -0.00161 0.00000 0.10004 0.10018 2.36213 D61 0.24362 -0.00156 0.00000 0.09922 0.09920 0.34282 D62 2.34897 0.00047 0.00000 0.12576 0.12400 2.47297 D63 0.20748 -0.00069 0.00000 0.11775 0.11691 0.32440 D64 -1.81085 -0.00064 0.00000 0.11692 0.11594 -1.69491 D65 0.13861 0.00028 0.00000 -0.10631 -0.10693 0.03168 D66 1.40347 0.00007 0.00000 0.07698 0.07452 1.47799 D67 -2.29962 0.00031 0.00000 0.12453 0.12365 -2.17597 D68 0.07853 0.00130 0.00000 0.13004 0.12942 0.20795 D69 1.84082 -0.00009 0.00000 0.10501 0.10381 1.94463 D70 -1.81132 0.00051 0.00000 0.06876 0.06778 -1.74355 D71 -1.73408 0.00174 0.00000 0.12323 0.12426 -1.60982 D72 0.02821 0.00035 0.00000 0.09820 0.09865 0.12686 D73 2.65925 0.00095 0.00000 0.06194 0.06262 2.72187 D74 1.90531 0.00113 0.00000 0.07980 0.07972 1.98502 D75 -2.61559 -0.00027 0.00000 0.05477 0.05410 -2.56149 D76 0.01545 0.00034 0.00000 0.01851 0.01807 0.03352 D77 -1.20873 -0.00023 0.00000 -0.01599 -0.01768 -1.22641 D78 1.94350 -0.00043 0.00000 -0.01550 -0.01779 1.92571 D79 0.44114 -0.00022 0.00000 -0.04533 -0.04567 0.39547 D80 -2.68981 -0.00042 0.00000 -0.04485 -0.04578 -2.73559 D81 3.11126 0.00029 0.00000 -0.00510 -0.00401 3.10725 D82 -0.01969 0.00010 0.00000 -0.00461 -0.00413 -0.02382 D83 1.19476 0.00085 0.00000 -0.01999 -0.01800 1.17676 D84 -1.95201 0.00082 0.00000 -0.02770 -0.02539 -1.97740 D85 3.13987 -0.00044 0.00000 -0.01741 -0.01842 3.12145 D86 -0.00690 -0.00046 0.00000 -0.02512 -0.02581 -0.03271 D87 -0.47482 0.00053 0.00000 -0.04226 -0.04222 -0.51704 D88 2.66160 0.00051 0.00000 -0.04998 -0.04961 2.61199 D89 0.01510 -0.00030 0.00000 -0.01095 -0.01167 0.00343 D90 -3.11815 -0.00039 0.00000 -0.01028 -0.01144 -3.12959 D91 -0.00535 0.00047 0.00000 0.02196 0.02289 0.01755 D92 3.13213 0.00048 0.00000 0.01588 0.01715 -3.13390 Item Value Threshold Converged? Maximum Force 0.025998 0.000450 NO RMS Force 0.003353 0.000300 NO Maximum Displacement 0.302383 0.001800 NO RMS Displacement 0.078286 0.001200 NO Predicted change in Energy=-8.224362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.681040 0.100130 0.062286 2 1 0 -2.246740 0.642932 -0.709678 3 6 0 -1.514858 -1.282841 -0.015903 4 1 0 -1.904118 -1.837611 -0.883649 5 6 0 -1.290178 0.729293 1.242248 6 1 0 -1.561461 1.778188 1.440213 7 6 0 -1.052092 -1.968315 1.109350 8 1 0 -1.077343 -3.070227 1.125983 9 6 0 -0.096318 0.185594 1.939884 10 1 0 0.801441 0.509261 1.338881 11 1 0 0.006770 0.640158 2.957608 12 6 0 -0.086978 -1.326465 2.062418 13 1 0 -0.320987 -1.612353 3.123798 14 1 0 0.941083 -1.735818 1.861134 15 6 0 -2.752950 -0.143209 2.554368 16 1 0 -2.281114 0.353935 3.406303 17 6 0 -2.796140 -1.540898 2.331810 18 1 0 -2.467217 -2.320867 3.024144 19 8 0 -4.368210 1.587477 1.757832 20 8 0 -4.456611 -2.803467 0.951925 21 8 0 -4.638400 -0.616969 1.196523 22 6 0 -3.925187 0.452659 1.858294 23 6 0 -3.968852 -1.806028 1.458432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100263 0.000000 3 C 1.395112 2.173839 0.000000 4 H 2.167810 2.510129 1.101035 0.000000 5 C 1.393173 2.175428 2.383717 3.389006 0.000000 6 H 2.174594 2.525954 3.390036 4.311815 1.101347 7 C 2.402163 3.399215 1.396504 2.171423 2.711354 8 H 3.398098 4.304032 2.165658 2.498304 3.807253 9 C 2.458460 3.442913 2.827306 3.915845 1.485802 10 H 2.821311 3.675033 3.226811 4.215151 2.105379 11 H 3.394587 4.304335 3.854224 4.954401 2.152319 12 C 2.928607 4.028352 2.521937 3.498941 2.519229 13 H 3.762340 4.846687 3.375149 4.314705 3.156401 14 H 3.671796 4.736005 3.124116 3.954664 3.382058 15 C 2.723725 3.395330 3.072121 3.925745 2.150028 16 H 3.406899 4.126258 3.870101 4.832049 2.409561 17 C 3.014491 3.784389 2.687012 3.350062 2.934081 18 H 3.905368 4.772226 3.350578 3.977620 3.723446 19 O 3.508271 3.388423 4.418878 4.977992 3.236756 20 O 4.114138 4.418385 3.450059 3.288987 4.752997 21 O 3.247569 3.307717 3.416120 3.646009 3.609031 22 C 2.895879 3.073739 3.512016 4.104669 2.720168 23 C 3.288882 3.696454 2.910236 3.122414 3.694575 6 7 8 9 10 6 H 0.000000 7 C 3.795420 0.000000 8 H 4.882647 1.102327 0.000000 9 C 2.220961 2.498523 3.496458 0.000000 10 H 2.683980 3.102685 4.048196 1.127801 0.000000 11 H 2.461086 3.367696 4.277512 1.119383 1.808013 12 C 3.492866 1.500586 2.213242 1.517045 2.163951 13 H 3.983591 2.172377 2.586259 2.164427 2.991157 14 H 4.334528 2.142891 2.528861 2.185000 2.309249 15 C 2.520467 2.883055 3.662701 2.746525 3.812719 16 H 2.532174 3.489890 4.286469 2.636676 3.714903 17 C 3.651809 2.172278 2.597523 3.228532 4.258127 18 H 4.486812 2.406928 2.469069 3.616508 4.640459 19 O 2.831094 4.905184 5.737879 4.499721 5.297487 20 O 5.441680 3.508990 3.394247 5.377984 6.226638 21 O 3.906881 3.833450 4.324879 4.671959 5.557025 22 C 2.742083 3.831019 4.588815 3.839039 4.755418 23 C 4.317692 2.942054 3.173255 4.381196 5.303824 11 12 13 14 15 11 H 0.000000 12 C 2.162813 0.000000 13 H 2.282290 1.123841 0.000000 14 H 2.778571 1.124719 1.789520 0.000000 15 C 2.896950 2.957959 2.897772 4.082016 0.000000 16 H 2.348971 3.073110 2.790734 4.139707 1.093424 17 C 3.606235 2.730954 2.599756 3.771785 1.415956 18 H 3.859107 2.753051 2.262350 3.648477 2.246002 19 O 4.634364 5.187754 5.337115 6.264468 2.497761 20 O 5.983568 4.744305 4.820703 5.576884 3.542210 21 O 5.124391 4.687068 4.831690 5.729237 2.371310 22 C 4.087044 4.235422 4.342353 5.335730 1.487856 23 C 4.902746 3.957743 4.014707 4.926922 2.333336 16 17 18 19 20 16 H 0.000000 17 C 2.238343 0.000000 18 H 2.708366 1.093558 0.000000 19 O 2.931732 3.547899 4.526862 0.000000 20 O 4.552575 2.501065 2.912847 4.465164 0.000000 21 O 3.373808 2.352965 3.310211 2.290776 2.207634 22 C 2.260321 2.339494 3.343251 1.222365 3.421443 23 C 3.362752 1.486047 2.229668 3.430015 1.220386 21 22 23 21 O 0.000000 22 C 1.445931 0.000000 23 C 1.389515 2.294224 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 0.785346 -0.493200 1.495496 2 1 0 0.216960 -0.915918 2.337413 3 6 0 0.920618 0.887533 1.348473 4 1 0 0.503492 1.567196 2.107645 5 6 0 1.211496 -1.297238 0.440579 6 1 0 0.966309 -2.370595 0.413137 7 6 0 1.389691 1.390731 0.133160 8 1 0 1.341352 2.474168 -0.064200 9 6 0 2.406381 -0.846394 -0.318760 10 1 0 3.299410 -1.045787 0.340540 11 1 0 2.538127 -1.458621 -1.246573 12 6 0 2.385887 0.625069 -0.687273 13 1 0 2.165759 0.727879 -1.784539 14 1 0 3.401073 1.086398 -0.540415 15 6 0 -0.244674 -0.686388 -1.018548 16 1 0 0.253475 -1.304648 -1.770331 17 6 0 -0.321703 0.727434 -1.028718 18 1 0 0.003472 1.391391 -1.834504 19 8 0 -1.837424 -2.301855 0.026548 20 8 0 -2.034152 2.158359 0.100576 21 8 0 -2.164840 -0.042436 0.214902 22 6 0 -1.416807 -1.188421 -0.251877 23 6 0 -1.515920 1.103539 -0.228263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2540355 0.8593168 0.6508182 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 468.5611256163 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 0.019021 0.001841 0.000638 Ang= 2.19 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) = -0.476000655830E-01 A.U. after 16 cycles NFock= 15 Conv=0.18D-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 -0.001903273 -0.000028798 -0.002334211 2 1 0.000445786 -0.000203187 -0.000476254 3 6 -0.000450003 -0.003254639 0.001277595 4 1 -0.000025541 -0.000297075 0.000145376 5 6 -0.002116831 0.000404965 0.000828729 6 1 0.001062822 0.000824857 -0.000800450 7 6 0.001558141 0.001418578 0.003451067 8 1 -0.001010172 0.000349429 0.000478708 9 6 0.007638630 0.003239508 0.004025212 10 1 0.000685272 0.000360923 0.001271810 11 1 0.000156598 0.001453082 0.001386696 12 6 -0.007105586 -0.004046197 -0.004699475 13 1 -0.001527621 -0.001876326 -0.001126159 14 1 -0.000322655 0.001937172 -0.002020383 15 6 -0.002247208 -0.005414200 -0.003826467 16 1 -0.001371506 -0.000328043 -0.000163888 17 6 0.005656664 0.004787680 0.003177811 18 1 0.002383941 0.000990391 -0.000008168 19 8 -0.000419189 -0.013292108 -0.002883439 20 8 -0.000352000 -0.007263154 -0.001119161 21 8 0.004255916 0.035880004 0.007848067 22 6 -0.007634047 -0.012059678 -0.004799831 23 6 0.002641861 -0.003583184 0.000366814 ------------------------------------------------------------------- Cartesian Forces: Max 0.035880004 RMS 0.005670542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025427682 RMS 0.003014201 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 --- -0.07206 -0.00315 0.00506 0.00667 0.00697 Eigenvalues --- 0.01066 0.01153 0.01228 0.01514 0.01748 Eigenvalues --- 0.01800 0.02031 0.02160 0.02434 0.02917 Eigenvalues --- 0.03250 0.03285 0.03659 0.03683 0.03855 Eigenvalues --- 0.03891 0.04139 0.04233 0.04631 0.05084 Eigenvalues --- 0.05337 0.05801 0.06556 0.06991 0.07309 Eigenvalues --- 0.07752 0.08687 0.10069 0.10573 0.10782 Eigenvalues --- 0.10997 0.12226 0.13925 0.15460 0.20908 Eigenvalues --- 0.24394 0.26366 0.27777 0.28712 0.29324 Eigenvalues --- 0.30725 0.32272 0.33279 0.37503 0.37839 Eigenvalues --- 0.38055 0.39191 0.40106 0.40313 0.40920 Eigenvalues --- 0.41463 0.42927 0.44390 0.44532 0.48430 Eigenvalues --- 0.55652 0.95226 0.960261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 D12 R5 1 0.56381 0.48300 -0.16300 0.15830 -0.15398 R3 R2 D15 D75 D73 1 -0.15120 0.14755 0.13226 -0.13174 0.12741 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00235 0.00064 -0.00037 -0.07206 2 R2 -0.04885 0.14755 0.00026 -0.00315 3 R3 0.05562 -0.15120 -0.00028 0.00506 4 R4 -0.00241 0.00219 0.00004 0.00667 5 R5 0.05843 -0.15398 -0.00030 0.00697 6 R6 -0.00243 0.00278 0.00071 0.01066 7 R7 -0.00264 -0.00929 -0.00014 0.01153 8 R8 -0.35458 0.48300 -0.00054 0.01228 9 R9 -0.00251 -0.00368 -0.00027 0.01514 10 R10 0.00857 -0.03246 -0.00111 0.01748 11 R11 -0.28081 0.56381 -0.00024 0.01800 12 R12 -0.00449 0.00157 0.00085 0.02031 13 R13 0.00781 -0.00407 0.00060 0.02160 14 R14 0.00861 0.01219 -0.00061 0.02434 15 R15 0.19432 0.05705 -0.00086 0.02917 16 R16 -0.00418 0.00064 0.00030 0.03250 17 R17 -0.00425 0.00344 0.00109 0.03285 18 R18 -0.01576 0.00931 0.00047 0.03659 19 R19 0.04792 -0.16300 -0.00074 0.03683 20 R20 -0.00057 0.01819 0.00057 0.03855 21 R21 -0.00183 -0.01111 0.00115 0.03891 22 R22 0.00549 0.00722 -0.00026 0.04139 23 R23 0.00280 -0.00167 0.00115 0.04233 24 R24 0.00295 -0.00212 -0.00101 0.04631 25 R25 0.00361 0.00967 -0.00068 0.05084 26 R26 0.00421 0.00984 0.00050 0.05337 27 A1 0.01283 -0.03817 0.00130 0.05801 28 A2 0.01225 0.03006 0.00098 0.06556 29 A3 -0.02378 0.01018 -0.00080 0.06991 30 A4 0.01175 -0.04615 -0.00459 0.07309 31 A5 -0.02036 0.03138 0.00159 0.07752 32 A6 0.01077 0.01975 -0.00237 0.08687 33 A7 -0.01460 0.03024 0.00233 0.10069 34 A8 -0.03287 0.02681 0.00049 0.10573 35 A9 0.06012 -0.04860 -0.00090 0.10782 36 A10 -0.00895 -0.01245 -0.00201 0.10997 37 A11 0.00486 -0.01446 -0.00128 0.12226 38 A12 0.07324 -0.04625 0.00257 0.13925 39 A13 -0.01260 0.01417 0.00136 0.15460 40 A14 -0.03853 0.03428 0.00180 0.20908 41 A15 0.09323 -0.08098 -0.00476 0.24394 42 A16 -0.00393 0.00833 0.01866 0.26366 43 A17 0.02648 -0.01538 -0.00312 0.27777 44 A18 0.02229 -0.05091 0.00751 0.28712 45 A19 0.03637 -0.02233 -0.00489 0.29324 46 A20 -0.01963 -0.01213 -0.00395 0.30725 47 A21 -0.03744 0.03773 -0.00513 0.32272 48 A22 -0.01108 0.01939 0.02101 0.33279 49 A23 -0.01253 -0.02766 -0.00411 0.37503 50 A24 0.04478 0.00325 0.00334 0.37839 51 A25 -0.06711 0.06369 -0.00433 0.38055 52 A26 -0.00934 0.00343 -0.00326 0.39191 53 A27 0.01043 0.00398 -0.00031 0.40106 54 A28 -0.00653 -0.00411 0.00154 0.40313 55 A29 0.00511 0.00919 0.00124 0.40920 56 A30 -0.00115 -0.00977 -0.00101 0.41463 57 A31 0.00218 -0.00330 0.00256 0.42927 58 A32 0.09092 -0.07393 -0.00623 0.44390 59 A33 0.02651 -0.00794 -0.00164 0.44532 60 A34 0.04444 -0.02166 0.00780 0.48430 61 A35 -0.05950 0.03715 -0.00475 0.55652 62 A36 -0.02016 -0.00368 -0.01809 0.95226 63 A37 0.00307 0.01532 -0.00153 0.96026 64 A38 -0.09483 0.05364 0.000001000.00000 65 A39 -0.00441 -0.00852 0.000001000.00000 66 A40 0.09053 -0.09416 0.000001000.00000 67 A41 0.05911 -0.04184 0.000001000.00000 68 A42 -0.03422 0.03395 0.000001000.00000 69 A43 -0.01746 0.03666 0.000001000.00000 70 A44 -0.02872 0.00910 0.000001000.00000 71 A45 0.00118 -0.01942 0.000001000.00000 72 A46 -0.00704 0.00312 0.000001000.00000 73 A47 0.00260 -0.01253 0.000001000.00000 74 A48 0.00443 0.00947 0.000001000.00000 75 A49 -0.01244 0.01003 0.000001000.00000 76 A50 0.01181 -0.02101 0.000001000.00000 77 A51 0.00071 0.01089 0.000001000.00000 78 D1 0.05636 -0.02310 0.000001000.00000 79 D2 0.04191 -0.05611 0.000001000.00000 80 D3 0.06600 -0.00639 0.000001000.00000 81 D4 0.05155 -0.03940 0.000001000.00000 82 D5 -0.02924 0.02016 0.000001000.00000 83 D6 0.12072 -0.09355 0.000001000.00000 84 D7 0.01121 -0.02002 0.000001000.00000 85 D8 -0.03896 0.01038 0.000001000.00000 86 D9 0.11101 -0.10333 0.000001000.00000 87 D10 0.00150 -0.02980 0.000001000.00000 88 D11 -0.00638 -0.01010 0.000001000.00000 89 D12 -0.16875 0.15830 0.000001000.00000 90 D13 -0.09152 0.05412 0.000001000.00000 91 D14 -0.02096 -0.03614 0.000001000.00000 92 D15 -0.18332 0.13226 0.000001000.00000 93 D16 -0.10610 0.02808 0.000001000.00000 94 D17 -0.16633 0.09458 0.000001000.00000 95 D18 -0.16904 0.09873 0.000001000.00000 96 D19 -0.15315 0.12180 0.000001000.00000 97 D20 -0.02036 -0.02530 0.000001000.00000 98 D21 -0.02307 -0.02115 0.000001000.00000 99 D22 -0.00718 0.00192 0.000001000.00000 100 D23 -0.06438 0.01938 0.000001000.00000 101 D24 -0.06709 0.02353 0.000001000.00000 102 D25 -0.05120 0.04660 0.000001000.00000 103 D26 0.02664 -0.00168 0.000001000.00000 104 D27 0.04488 -0.00790 0.000001000.00000 105 D28 0.01794 -0.01405 0.000001000.00000 106 D29 0.02607 0.01531 0.000001000.00000 107 D30 0.04431 0.00909 0.000001000.00000 108 D31 0.01737 0.00295 0.000001000.00000 109 D32 0.03150 -0.00879 0.000001000.00000 110 D33 0.04974 -0.01501 0.000001000.00000 111 D34 0.02280 -0.02115 0.000001000.00000 112 D35 0.11287 -0.12502 0.000001000.00000 113 D36 0.12029 -0.10796 0.000001000.00000 114 D37 0.12489 -0.11214 0.000001000.00000 115 D38 -0.04476 0.03790 0.000001000.00000 116 D39 -0.03733 0.05495 0.000001000.00000 117 D40 -0.03273 0.05078 0.000001000.00000 118 D41 -0.00434 -0.00380 0.000001000.00000 119 D42 0.00308 0.01326 0.000001000.00000 120 D43 0.00768 0.00908 0.000001000.00000 121 D44 0.07222 -0.02575 0.000001000.00000 122 D45 0.08015 -0.03001 0.000001000.00000 123 D46 0.07500 -0.00544 0.000001000.00000 124 D47 0.05568 -0.01634 0.000001000.00000 125 D48 0.06362 -0.02060 0.000001000.00000 126 D49 0.05846 0.00397 0.000001000.00000 127 D50 0.05002 -0.01049 0.000001000.00000 128 D51 0.05796 -0.01475 0.000001000.00000 129 D52 0.05280 0.00982 0.000001000.00000 130 D53 -0.01615 0.05316 0.000001000.00000 131 D54 0.01058 0.03122 0.000001000.00000 132 D55 0.01342 0.01099 0.000001000.00000 133 D56 0.03551 -0.00608 0.000001000.00000 134 D57 0.02497 -0.01992 0.000001000.00000 135 D58 0.01998 -0.01577 0.000001000.00000 136 D59 0.02202 0.01749 0.000001000.00000 137 D60 0.01149 0.00365 0.000001000.00000 138 D61 0.00650 0.00780 0.000001000.00000 139 D62 0.01729 0.00806 0.000001000.00000 140 D63 0.00676 -0.00578 0.000001000.00000 141 D64 0.00177 -0.00163 0.000001000.00000 142 D65 -0.07989 0.02575 0.000001000.00000 143 D66 0.11480 -0.04262 0.000001000.00000 144 D67 -0.07868 0.08508 0.000001000.00000 145 D68 -0.05018 0.00571 0.000001000.00000 146 D69 0.05101 -0.11061 0.000001000.00000 147 D70 -0.10749 0.04139 0.000001000.00000 148 D71 -0.16246 0.09173 0.000001000.00000 149 D72 -0.06127 -0.02459 0.000001000.00000 150 D73 -0.21977 0.12741 0.000001000.00000 151 D74 0.01157 -0.01542 0.000001000.00000 152 D75 0.11275 -0.13174 0.000001000.00000 153 D76 -0.04574 0.02026 0.000001000.00000 154 D77 0.11823 -0.00562 0.000001000.00000 155 D78 0.11869 -0.01338 0.000001000.00000 156 D79 0.25046 -0.10660 0.000001000.00000 157 D80 0.25092 -0.11436 0.000001000.00000 158 D81 0.07270 0.00754 0.000001000.00000 159 D82 0.07316 -0.00021 0.000001000.00000 160 D83 -0.02140 -0.01209 0.000001000.00000 161 D84 -0.01198 -0.02180 0.000001000.00000 162 D85 -0.00780 -0.02465 0.000001000.00000 163 D86 0.00162 -0.03436 0.000001000.00000 164 D87 -0.15425 0.12176 0.000001000.00000 165 D88 -0.14482 0.11204 0.000001000.00000 166 D89 -0.07224 -0.02155 0.000001000.00000 167 D90 -0.07179 -0.02785 0.000001000.00000 168 D91 0.04498 0.03300 0.000001000.00000 169 D92 0.05225 0.02542 0.000001000.00000 RFO step: Lambda0=1.943569524D-06 Lambda=-4.89545114D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07049400 RMS(Int)= 0.00284945 Iteration 2 RMS(Cart)= 0.00360545 RMS(Int)= 0.00093762 Iteration 3 RMS(Cart)= 0.00000670 RMS(Int)= 0.00093760 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07920 0.00000 0.00000 0.00009 0.00009 2.07929 R2 2.63638 0.00140 0.00000 0.00248 0.00309 2.63947 R3 2.63272 0.00363 0.00000 0.00244 0.00251 2.63522 R4 2.08065 0.00004 0.00000 -0.00040 -0.00040 2.08025 R5 2.63901 -0.00208 0.00000 -0.00565 -0.00515 2.63386 R6 2.08124 0.00038 0.00000 0.00132 0.00132 2.08256 R7 2.80776 0.00391 0.00000 0.01151 0.01027 2.81803 R8 4.06296 0.00022 0.00000 0.00394 0.00308 4.06605 R9 2.08310 -0.00032 0.00000 -0.00008 -0.00008 2.08301 R10 2.83570 -0.00612 0.00000 -0.01332 -0.01318 2.82252 R11 4.10501 -0.00342 0.00000 0.00128 0.00141 4.10642 R12 2.13123 -0.00003 0.00000 -0.00208 -0.00208 2.12915 R13 2.11533 0.00138 0.00000 0.00185 0.00233 2.11765 R14 2.86680 0.00298 0.00000 0.00771 0.00747 2.87427 R15 4.43891 0.00070 0.00000 -0.09193 -0.09102 4.34789 R16 2.12375 -0.00027 0.00000 -0.00071 -0.00071 2.12304 R17 2.12541 -0.00064 0.00000 0.00044 0.00044 2.12585 R18 2.06627 -0.00014 0.00000 0.00057 0.00035 2.06662 R19 2.67577 -0.00676 0.00000 -0.00965 -0.01015 2.66562 R20 2.81164 -0.00140 0.00000 0.00164 0.00175 2.81339 R21 2.06652 0.00001 0.00000 -0.00084 -0.00084 2.06568 R22 2.80822 0.00203 0.00000 0.00451 0.00431 2.81253 R23 2.30993 -0.01195 0.00000 -0.00226 -0.00226 2.30767 R24 2.30620 0.00654 0.00000 0.00002 0.00002 2.30621 R25 2.73241 -0.02543 0.00000 -0.05378 -0.05355 2.67886 R26 2.62580 0.01271 0.00000 0.03699 0.03703 2.66283 A1 2.10711 -0.00021 0.00000 -0.00470 -0.00412 2.10299 A2 2.11262 0.00066 0.00000 -0.00264 -0.00209 2.11052 A3 2.05073 -0.00051 0.00000 0.00798 0.00686 2.05759 A4 2.09617 0.00036 0.00000 0.00219 0.00254 2.09871 A5 2.07247 -0.00016 0.00000 -0.00405 -0.00474 2.06773 A6 2.10003 -0.00020 0.00000 0.00319 0.00352 2.10354 A7 2.10974 -0.00023 0.00000 -0.01086 -0.01068 2.09906 A8 2.04637 0.00092 0.00000 0.02357 0.02366 2.07003 A9 1.71403 -0.00064 0.00000 -0.00796 -0.00746 1.70657 A10 2.05107 -0.00054 0.00000 -0.01291 -0.01285 2.03823 A11 1.68022 0.00099 0.00000 0.01565 0.01696 1.69718 A12 1.68265 -0.00075 0.00000 -0.00765 -0.01008 1.67257 A13 2.08890 -0.00074 0.00000 0.00191 0.00204 2.09094 A14 2.11173 0.00095 0.00000 -0.00693 -0.00720 2.10453 A15 1.66174 0.00079 0.00000 0.01821 0.01845 1.68019 A16 2.01831 0.00004 0.00000 0.00578 0.00613 2.02444 A17 1.74143 0.00050 0.00000 -0.01625 -0.01523 1.72620 A18 1.64565 -0.00195 0.00000 -0.00515 -0.00692 1.63873 A19 1.85916 0.00166 0.00000 0.00632 0.00715 1.86631 A20 1.93082 0.00076 0.00000 -0.00215 -0.00256 1.92825 A21 1.99062 -0.00498 0.00000 -0.00781 -0.01018 1.98044 A22 1.86989 -0.00108 0.00000 -0.00277 -0.00279 1.86710 A23 1.90095 0.00091 0.00000 -0.00232 -0.00118 1.89977 A24 1.90789 0.00289 0.00000 0.00876 0.00976 1.91765 A25 1.60529 -0.00100 0.00000 0.06746 0.06456 1.66985 A26 1.95095 0.00438 0.00000 0.02782 0.02514 1.97610 A27 1.93596 -0.00338 0.00000 -0.01624 -0.01603 1.91993 A28 1.89499 -0.00077 0.00000 -0.00759 -0.00620 1.88879 A29 1.90556 0.00030 0.00000 0.00515 0.00559 1.91115 A30 1.93257 -0.00234 0.00000 -0.02031 -0.01895 1.91362 A31 1.84083 0.00157 0.00000 0.00953 0.00905 1.84988 A32 1.56820 -0.00021 0.00000 -0.00562 -0.00548 1.56272 A33 1.90223 0.00013 0.00000 -0.00611 -0.00796 1.89428 A34 1.65890 0.00049 0.00000 0.04136 0.04265 1.70156 A35 2.19497 -0.00016 0.00000 0.00202 0.00164 2.19661 A36 2.12047 -0.00002 0.00000 -0.01124 -0.01071 2.10975 A37 1.87314 0.00003 0.00000 -0.00329 -0.00348 1.86966 A38 1.90379 0.00119 0.00000 -0.03074 -0.03569 1.86809 A39 1.83194 0.00217 0.00000 0.02678 0.02380 1.85574 A40 1.54525 -0.00098 0.00000 -0.00169 -0.00054 1.54471 A41 1.84184 -0.00064 0.00000 -0.05479 -0.05312 1.78871 A42 2.20850 0.00005 0.00000 -0.00414 -0.00407 2.20443 A43 1.86770 -0.00221 0.00000 0.00016 0.00066 1.86836 A44 2.07396 0.00200 0.00000 0.01800 0.01734 2.09130 A45 1.88503 -0.00117 0.00000 -0.00165 -0.00173 1.88330 A46 2.34033 0.00409 0.00000 0.00792 0.00792 2.34826 A47 1.88229 0.00685 0.00000 0.01651 0.01651 1.89880 A48 2.06052 -0.01094 0.00000 -0.02443 -0.02443 2.03609 A49 2.35343 -0.00212 0.00000 -0.00088 -0.00066 2.35277 A50 1.91597 -0.00350 0.00000 -0.01112 -0.01157 1.90440 A51 2.01373 0.00562 0.00000 0.01200 0.01223 2.02596 D1 0.05795 -0.00008 0.00000 -0.02843 -0.02846 0.02950 D2 -2.90199 -0.00005 0.00000 -0.03704 -0.03718 -2.93917 D3 3.03053 -0.00047 0.00000 -0.02445 -0.02433 3.00620 D4 0.07058 -0.00044 0.00000 -0.03306 -0.03305 0.03753 D5 0.02765 0.00014 0.00000 -0.00599 -0.00645 0.02120 D6 -2.69495 -0.00014 0.00000 -0.00268 -0.00395 -2.69890 D7 1.81493 0.00085 0.00000 0.00460 0.00608 1.82101 D8 -2.94437 0.00063 0.00000 -0.00977 -0.01039 -2.95476 D9 0.61622 0.00035 0.00000 -0.00646 -0.00789 0.60833 D10 -1.15709 0.00133 0.00000 0.00082 0.00214 -1.15495 D11 2.96007 -0.00004 0.00000 -0.00728 -0.00687 2.95320 D12 -0.57527 0.00071 0.00000 -0.00375 -0.00265 -0.57792 D13 1.13840 -0.00093 0.00000 0.00023 -0.00078 1.13762 D14 0.00053 -0.00007 0.00000 -0.01580 -0.01551 -0.01498 D15 2.74838 0.00068 0.00000 -0.01227 -0.01128 2.73709 D16 -1.82114 -0.00096 0.00000 -0.00829 -0.00942 -1.83056 D17 1.29925 0.00095 0.00000 0.09991 0.10007 1.39931 D18 -2.95748 0.00098 0.00000 0.09909 0.09947 -2.85801 D19 -0.79829 0.00167 0.00000 0.10317 0.10279 -0.69549 D20 -1.43768 0.00061 0.00000 0.10300 0.10235 -1.33532 D21 0.58878 0.00065 0.00000 0.10218 0.10176 0.69054 D22 2.74798 0.00134 0.00000 0.10625 0.10507 2.85305 D23 3.09126 0.00001 0.00000 0.09198 0.09111 -3.10082 D24 -1.16547 0.00004 0.00000 0.09117 0.09051 -1.07496 D25 0.99373 0.00073 0.00000 0.09524 0.09383 1.08756 D26 3.06261 0.00030 0.00000 0.08746 0.08609 -3.13449 D27 0.82667 0.00054 0.00000 0.08933 0.08871 0.91538 D28 -1.09799 0.00028 0.00000 0.07771 0.07719 -1.02080 D29 -1.08230 0.00016 0.00000 0.07823 0.07741 -1.00489 D30 2.96494 0.00039 0.00000 0.08010 0.08003 3.04497 D31 1.04028 0.00014 0.00000 0.06848 0.06851 1.10880 D32 0.98923 -0.00035 0.00000 0.06652 0.06546 1.05469 D33 -1.24672 -0.00011 0.00000 0.06840 0.06808 -1.17863 D34 3.11181 -0.00037 0.00000 0.05678 0.05657 -3.11481 D35 0.35120 -0.00023 0.00000 0.08887 0.08946 0.44066 D36 2.48243 0.00081 0.00000 0.10346 0.10276 2.58519 D37 -1.78574 0.00038 0.00000 0.10152 0.10133 -1.68441 D38 3.11410 0.00031 0.00000 0.09159 0.09280 -3.07629 D39 -1.03786 0.00136 0.00000 0.10618 0.10610 -0.93176 D40 0.97716 0.00092 0.00000 0.10423 0.10467 1.08183 D41 -1.37148 -0.00011 0.00000 0.07176 0.07323 -1.29825 D42 0.75975 0.00093 0.00000 0.08636 0.08652 0.84628 D43 2.77478 0.00050 0.00000 0.08441 0.08510 2.85987 D44 -1.17469 0.00022 0.00000 0.08741 0.08799 -1.08670 D45 2.88212 0.00010 0.00000 0.08766 0.08811 2.97023 D46 0.79518 -0.00161 0.00000 0.07637 0.07631 0.87149 D47 2.99046 0.00068 0.00000 0.08419 0.08451 3.07498 D48 0.76409 0.00056 0.00000 0.08443 0.08463 0.84872 D49 -1.32285 -0.00115 0.00000 0.07315 0.07283 -1.25002 D50 0.94926 0.00100 0.00000 0.08222 0.08225 1.03150 D51 -1.27712 0.00088 0.00000 0.08247 0.08237 -1.19475 D52 2.91912 -0.00083 0.00000 0.07118 0.07057 2.98969 D53 0.78674 -0.00037 0.00000 -0.08786 -0.08916 0.69759 D54 2.80652 0.00139 0.00000 -0.08303 -0.08357 2.72295 D55 -1.41935 0.00340 0.00000 -0.08266 -0.08132 -1.50067 D56 0.30145 -0.00070 0.00000 -0.13038 -0.13064 0.17081 D57 -1.84712 0.00044 0.00000 -0.13215 -0.13145 -1.97857 D58 2.41675 -0.00031 0.00000 -0.13517 -0.13486 2.28189 D59 -1.77248 -0.00026 0.00000 -0.13179 -0.13241 -1.90489 D60 2.36213 0.00088 0.00000 -0.13357 -0.13322 2.22891 D61 0.34282 0.00014 0.00000 -0.13658 -0.13663 0.20620 D62 2.47297 -0.00109 0.00000 -0.13207 -0.13388 2.33909 D63 0.32440 0.00005 0.00000 -0.13385 -0.13469 0.18970 D64 -1.69491 -0.00070 0.00000 -0.13686 -0.13810 -1.83301 D65 0.03168 0.00069 0.00000 0.14580 0.14629 0.17797 D66 1.47799 -0.00103 0.00000 -0.09615 -0.09727 1.38072 D67 -2.17597 -0.00143 0.00000 -0.12905 -0.12923 -2.30520 D68 0.20795 -0.00129 0.00000 -0.10571 -0.10580 0.10215 D69 1.94463 -0.00082 0.00000 -0.08824 -0.08918 1.85544 D70 -1.74355 -0.00061 0.00000 -0.05592 -0.05660 -1.80015 D71 -1.60982 -0.00103 0.00000 -0.09418 -0.09274 -1.70256 D72 0.12686 -0.00056 0.00000 -0.07671 -0.07612 0.05074 D73 2.72187 -0.00035 0.00000 -0.04439 -0.04354 2.67833 D74 1.98502 -0.00068 0.00000 -0.06284 -0.06230 1.92272 D75 -2.56149 -0.00021 0.00000 -0.04536 -0.04568 -2.60717 D76 0.03352 0.00000 0.00000 -0.01304 -0.01310 0.02042 D77 -1.22641 0.00026 0.00000 0.00975 0.00894 -1.21747 D78 1.92571 -0.00007 0.00000 0.00977 0.00868 1.93439 D79 0.39547 0.00031 0.00000 0.02735 0.02706 0.42253 D80 -2.73559 -0.00002 0.00000 0.02736 0.02680 -2.70880 D81 3.10725 -0.00007 0.00000 0.00167 0.00220 3.10945 D82 -0.02382 -0.00040 0.00000 0.00168 0.00194 -0.02188 D83 1.17676 -0.00072 0.00000 0.01383 0.01521 1.19196 D84 -1.97740 -0.00089 0.00000 0.01439 0.01608 -1.96132 D85 3.12145 0.00051 0.00000 0.02008 0.01931 3.14075 D86 -0.03271 0.00034 0.00000 0.02064 0.02017 -0.01253 D87 -0.51704 0.00013 0.00000 0.04185 0.04191 -0.47512 D88 2.61199 -0.00004 0.00000 0.04241 0.04278 2.65477 D89 0.00343 0.00050 0.00000 0.01101 0.01053 0.01397 D90 -3.12959 0.00014 0.00000 0.01085 0.01015 -3.11944 D91 0.01755 -0.00050 0.00000 -0.01938 -0.01879 -0.00124 D92 -3.13390 -0.00068 0.00000 -0.01901 -0.01817 3.13111 Item Value Threshold Converged? Maximum Force 0.025428 0.000450 NO RMS Force 0.003014 0.000300 NO Maximum Displacement 0.288371 0.001800 NO RMS Displacement 0.070266 0.001200 NO Predicted change in Energy=-3.587756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.656289 0.126444 0.064187 2 1 0 -2.187180 0.696414 -0.712972 3 6 0 -1.546737 -1.263057 -0.026265 4 1 0 -1.967618 -1.797303 -0.891855 5 6 0 -1.255686 0.736412 1.252500 6 1 0 -1.485219 1.798451 1.436580 7 6 0 -1.088473 -1.967246 1.085819 8 1 0 -1.160479 -3.066995 1.105719 9 6 0 -0.098231 0.160493 1.995738 10 1 0 0.835953 0.530297 1.485839 11 1 0 -0.073736 0.550070 3.046169 12 6 0 -0.082245 -1.360372 2.007820 13 1 0 -0.249793 -1.728876 3.055820 14 1 0 0.937147 -1.730223 1.708534 15 6 0 -2.772635 -0.094678 2.532263 16 1 0 -2.348640 0.455261 3.377117 17 6 0 -2.772958 -1.496513 2.375375 18 1 0 -2.391637 -2.228108 3.092494 19 8 0 -4.439128 1.538119 1.629429 20 8 0 -4.406222 -2.876337 1.074254 21 8 0 -4.631516 -0.657376 1.185506 22 6 0 -3.955962 0.429061 1.796120 23 6 0 -3.940217 -1.839380 1.518015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100312 0.000000 3 C 1.396745 2.172846 0.000000 4 H 2.170656 2.509747 1.100821 0.000000 5 C 1.394500 2.175399 2.391198 3.394822 0.000000 6 H 2.169870 2.515514 3.393602 4.310889 1.102043 7 C 2.397850 3.396747 1.393778 2.170938 2.713947 8 H 3.395390 4.304068 2.164434 2.500779 3.807429 9 C 2.481853 3.462374 2.865861 3.958000 1.491238 10 H 2.897492 3.741885 3.343619 4.350995 2.114683 11 H 3.402374 4.314997 3.859664 4.960341 2.156149 12 C 2.909630 4.007971 2.508327 3.486209 2.518725 13 H 3.790819 4.882550 3.376136 4.305781 3.215809 14 H 3.588454 4.638284 3.065526 3.899254 3.331783 15 C 2.717816 3.391184 3.068224 3.907886 2.151659 16 H 3.400437 4.100372 3.895981 4.841833 2.405741 17 C 3.036862 3.832747 2.706658 3.378438 2.923853 18 H 3.905802 4.803769 3.372215 4.029941 3.669379 19 O 3.490989 3.356573 4.353601 4.856983 3.304408 20 O 4.195124 4.569778 3.462726 3.313109 4.796832 21 O 3.274707 3.378127 3.369140 3.565280 3.652856 22 C 2.894765 3.081494 3.462472 4.016892 2.771547 23 C 3.345805 3.805350 2.906148 3.114546 3.729867 6 7 8 9 10 6 H 0.000000 7 C 3.802751 0.000000 8 H 4.887483 1.102284 0.000000 9 C 2.217950 2.517102 3.512433 0.000000 10 H 2.645464 3.178230 4.131675 1.126699 0.000000 11 H 2.478208 3.348065 4.246118 1.120613 1.806254 12 C 3.503258 1.493612 2.211094 1.520997 2.165682 13 H 4.073113 2.154323 2.534326 2.171740 2.957624 14 H 4.288748 2.132391 2.559371 2.174696 2.273716 15 C 2.538090 2.904326 3.669979 2.739600 3.808871 16 H 2.513034 3.564632 4.356290 2.656959 3.704617 17 C 3.660109 2.173024 2.584286 3.169220 4.233612 18 H 4.447114 2.406871 2.483296 3.488265 4.539545 19 O 2.971624 4.879548 5.677226 4.568963 5.372412 20 O 5.524236 3.440064 3.251490 5.350725 6.265377 21 O 3.999164 3.778737 4.226196 4.677185 5.603033 22 C 2.847643 3.803854 4.529214 3.872216 4.803016 23 C 4.389472 2.887142 3.066590 4.357587 5.331810 11 12 13 14 15 11 H 0.000000 12 C 2.174403 0.000000 13 H 2.285756 1.123464 0.000000 14 H 2.830351 1.124954 1.795551 0.000000 15 C 2.822030 3.019142 3.051139 4.137151 0.000000 16 H 2.300804 3.210614 3.046120 4.284496 1.093610 17 C 3.453152 2.719112 2.623616 3.776794 1.410587 18 H 3.618436 2.694953 2.199562 3.639235 2.238424 19 O 4.694682 5.246605 5.500762 6.292270 2.501667 20 O 5.865078 4.676160 4.745438 5.501589 3.540060 21 O 5.068861 4.676139 4.883205 5.695136 2.363435 22 C 4.080311 4.272302 4.469812 5.349083 1.488781 23 C 4.795248 3.918330 3.999536 4.882304 2.331509 16 17 18 19 20 16 H 0.000000 17 C 2.234492 0.000000 18 H 2.698764 1.093113 0.000000 19 O 2.932088 3.541405 4.529597 0.000000 20 O 4.542727 2.502875 2.924388 4.449351 0.000000 21 O 3.354496 2.360970 3.334796 2.248172 2.233142 22 C 2.254711 2.332995 3.344882 1.221166 3.413133 23 C 3.354811 1.488328 2.242363 3.415967 1.220395 21 22 23 21 O 0.000000 22 C 1.417592 0.000000 23 C 1.409110 2.285479 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 0.816244 -0.597675 1.470550 2 1 0 0.285796 -1.086699 2.301312 3 6 0 0.890880 0.795262 1.399448 4 1 0 0.442398 1.415704 2.190474 5 6 0 1.251857 -1.331435 0.367614 6 1 0 1.051065 -2.413262 0.305717 7 6 0 1.351311 1.376634 0.219352 8 1 0 1.253323 2.464340 0.069942 9 6 0 2.407865 -0.816369 -0.421145 10 1 0 3.341680 -1.099973 0.141892 11 1 0 2.459866 -1.324957 -1.418345 12 6 0 2.387602 0.692625 -0.610774 13 1 0 2.229432 0.932020 -1.696980 14 1 0 3.392504 1.121039 -0.342159 15 6 0 -0.262200 -0.694622 -1.022256 16 1 0 0.189412 -1.328148 -1.790809 17 6 0 -0.298837 0.715465 -1.030408 18 1 0 0.077193 1.368094 -1.822602 19 8 0 -1.904455 -2.253553 0.041261 20 8 0 -1.986977 2.194891 0.076781 21 8 0 -2.157063 -0.026987 0.222566 22 6 0 -1.445197 -1.159376 -0.247018 23 6 0 -1.488642 1.125663 -0.235913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2545473 0.8581899 0.6508746 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 468.4871365818 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.014367 -0.000377 0.003387 Ang= -1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.508600233926E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011157 -0.000406627 0.000120525 2 1 0.000077624 -0.000022910 -0.000099827 3 6 -0.000587672 -0.000469275 0.000432593 4 1 -0.000112195 -0.000048432 0.000072762 5 6 0.000281901 -0.000364473 0.000521419 6 1 0.000413130 0.000161643 -0.000239813 7 6 0.000605689 0.000985203 0.001359622 8 1 -0.000408346 0.000139520 0.000359197 9 6 0.000679843 0.000872469 -0.000556919 10 1 0.000249749 0.000510563 0.000806741 11 1 -0.000135878 0.000422651 0.000477085 12 6 -0.002343861 -0.001526066 -0.000264862 13 1 -0.000044177 -0.000734348 -0.000241753 14 1 -0.000090623 0.000615232 -0.001102056 15 6 -0.000487974 -0.001120354 -0.001023170 16 1 -0.000371100 -0.000215695 -0.000370069 17 6 0.001490799 0.001037788 -0.000103831 18 1 0.000824780 0.000254250 -0.000208566 19 8 0.000133821 -0.003399484 -0.000599122 20 8 -0.000127051 -0.000636811 -0.000059101 21 8 0.003341307 0.006031142 0.002944929 22 6 -0.002598517 -0.004230971 -0.001693104 23 6 -0.000780096 0.002144987 -0.000532677 ------------------------------------------------------------------- Cartesian Forces: Max 0.006031142 RMS 0.001355496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007373709 RMS 0.000781770 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07273 -0.00097 0.00177 0.00645 0.00674 Eigenvalues --- 0.01033 0.01125 0.01225 0.01517 0.01764 Eigenvalues --- 0.01778 0.01937 0.02168 0.02440 0.02927 Eigenvalues --- 0.03206 0.03276 0.03682 0.03706 0.03851 Eigenvalues --- 0.03897 0.04169 0.04252 0.04652 0.05162 Eigenvalues --- 0.05332 0.05844 0.06589 0.06993 0.07400 Eigenvalues --- 0.07858 0.08813 0.10252 0.10606 0.10810 Eigenvalues --- 0.11107 0.12277 0.14047 0.15464 0.21017 Eigenvalues --- 0.24614 0.26630 0.28048 0.29208 0.29653 Eigenvalues --- 0.30899 0.32591 0.34559 0.37503 0.38135 Eigenvalues --- 0.38287 0.39226 0.40108 0.40345 0.40920 Eigenvalues --- 0.41494 0.43037 0.44555 0.44576 0.48759 Eigenvalues --- 0.56004 0.95612 0.961431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 D12 R5 1 0.56238 0.48719 -0.16341 0.15718 -0.15568 R3 R2 D15 D75 D35 1 -0.14992 0.14762 0.13142 -0.13085 -0.13037 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00232 0.00058 -0.00064 -0.07273 2 R2 -0.04863 0.14762 0.00024 -0.00097 3 R3 0.05561 -0.14992 -0.00129 0.00177 4 R4 -0.00236 0.00214 -0.00011 0.00645 5 R5 0.05842 -0.15568 0.00001 0.00674 6 R6 -0.00245 0.00280 -0.00020 0.01033 7 R7 0.00110 -0.01093 -0.00023 0.01125 8 R8 -0.35568 0.48719 -0.00024 0.01225 9 R9 -0.00247 -0.00362 -0.00008 0.01517 10 R10 0.00545 -0.02727 -0.00041 0.01764 11 R11 -0.28123 0.56238 0.00015 0.01778 12 R12 -0.00434 0.00171 -0.00002 0.01937 13 R13 0.00735 -0.00310 0.00034 0.02168 14 R14 0.00911 0.01189 -0.00023 0.02440 15 R15 0.19998 0.05747 -0.00034 0.02927 16 R16 -0.00409 0.00072 -0.00023 0.03206 17 R17 -0.00420 0.00332 0.00001 0.03276 18 R18 -0.01677 0.00751 0.00024 0.03682 19 R19 0.04883 -0.16341 -0.00032 0.03706 20 R20 -0.00004 0.01768 -0.00006 0.03851 21 R21 -0.00177 -0.01104 0.00047 0.03897 22 R22 0.00473 0.00734 0.00013 0.04169 23 R23 0.00285 -0.00081 0.00021 0.04252 24 R24 0.00291 -0.00263 -0.00026 0.04652 25 R25 0.00600 0.01113 -0.00012 0.05162 26 R26 0.00216 0.01372 0.00030 0.05332 27 A1 0.01195 -0.03836 0.00066 0.05844 28 A2 0.01160 0.02960 -0.00006 0.06589 29 A3 -0.02244 0.01128 0.00007 0.06993 30 A4 0.01122 -0.04532 -0.00063 0.07400 31 A5 -0.01959 0.02929 0.00123 0.07858 32 A6 0.01028 0.02069 -0.00098 0.08813 33 A7 -0.01452 0.02927 0.00024 0.10252 34 A8 -0.03214 0.02638 0.00047 0.10606 35 A9 0.05759 -0.04782 0.00029 0.10810 36 A10 -0.00931 -0.01153 0.00010 0.11107 37 A11 0.00472 -0.01094 -0.00019 0.12277 38 A12 0.07413 -0.04903 0.00051 0.14047 39 A13 -0.01267 0.01478 0.00022 0.15464 40 A14 -0.03859 0.03574 0.00069 0.21017 41 A15 0.09197 -0.08022 -0.00072 0.24614 42 A16 -0.00321 0.00613 0.00101 0.26630 43 A17 0.02853 -0.01649 -0.00140 0.28048 44 A18 0.02144 -0.05180 0.00285 0.29208 45 A19 0.03399 -0.02202 -0.00149 0.29653 46 A20 -0.01926 -0.01196 -0.00188 0.30899 47 A21 -0.03319 0.03196 -0.00013 0.32591 48 A22 -0.01011 0.01849 -0.00492 0.34559 49 A23 -0.01188 -0.02851 -0.00055 0.37503 50 A24 0.04108 0.01019 0.00038 0.38135 51 A25 -0.07198 0.06627 -0.00230 0.38287 52 A26 -0.01010 0.00702 -0.00082 0.39226 53 A27 0.01180 0.00156 -0.00008 0.40108 54 A28 -0.00723 -0.00341 0.00126 0.40345 55 A29 0.00320 0.00982 0.00006 0.40920 56 A30 0.00107 -0.01224 -0.00093 0.41494 57 A31 0.00191 -0.00376 0.00072 0.43037 58 A32 0.09036 -0.07005 -0.00138 0.44555 59 A33 0.02435 -0.00685 -0.00044 0.44576 60 A34 0.04561 -0.02359 0.00269 0.48759 61 A35 -0.05685 0.03237 -0.00392 0.56004 62 A36 -0.02491 -0.00026 0.00310 0.95612 63 A37 0.00093 0.01819 -0.00316 0.96143 64 A38 -0.08412 0.04716 0.000001000.00000 65 A39 -0.00639 -0.00880 0.000001000.00000 66 A40 0.09295 -0.09506 0.000001000.00000 67 A41 0.05813 -0.03979 0.000001000.00000 68 A42 -0.03440 0.03453 0.000001000.00000 69 A43 -0.01569 0.03553 0.000001000.00000 70 A44 -0.02626 0.00521 0.000001000.00000 71 A45 0.00152 -0.01974 0.000001000.00000 72 A46 -0.00785 0.00241 0.000001000.00000 73 A47 0.00308 -0.01361 0.000001000.00000 74 A48 0.00477 0.01125 0.000001000.00000 75 A49 -0.01203 0.01015 0.000001000.00000 76 A50 0.01171 -0.02057 0.000001000.00000 77 A51 0.00040 0.01035 0.000001000.00000 78 D1 0.05775 -0.02311 0.000001000.00000 79 D2 0.04436 -0.05554 0.000001000.00000 80 D3 0.06624 -0.00312 0.000001000.00000 81 D4 0.05285 -0.03555 0.000001000.00000 82 D5 -0.02795 0.01801 0.000001000.00000 83 D6 0.12202 -0.09560 0.000001000.00000 84 D7 0.01001 -0.01711 0.000001000.00000 85 D8 -0.03649 0.00467 0.000001000.00000 86 D9 0.11348 -0.10894 0.000001000.00000 87 D10 0.00147 -0.03045 0.000001000.00000 88 D11 -0.00620 -0.01123 0.000001000.00000 89 D12 -0.16751 0.15718 0.000001000.00000 90 D13 -0.09345 0.05400 0.000001000.00000 91 D14 -0.01972 -0.03699 0.000001000.00000 92 D15 -0.18103 0.13142 0.000001000.00000 93 D16 -0.10697 0.02824 0.000001000.00000 94 D17 -0.16960 0.09151 0.000001000.00000 95 D18 -0.17246 0.09480 0.000001000.00000 96 D19 -0.15782 0.12269 0.000001000.00000 97 D20 -0.02380 -0.02757 0.000001000.00000 98 D21 -0.02667 -0.02429 0.000001000.00000 99 D22 -0.01203 0.00360 0.000001000.00000 100 D23 -0.06691 0.01345 0.000001000.00000 101 D24 -0.06978 0.01673 0.000001000.00000 102 D25 -0.05514 0.04462 0.000001000.00000 103 D26 0.02357 0.00068 0.000001000.00000 104 D27 0.04124 -0.00334 0.000001000.00000 105 D28 0.01501 -0.01165 0.000001000.00000 106 D29 0.02321 0.01713 0.000001000.00000 107 D30 0.04088 0.01310 0.000001000.00000 108 D31 0.01465 0.00480 0.000001000.00000 109 D32 0.02923 -0.00642 0.000001000.00000 110 D33 0.04690 -0.01044 0.000001000.00000 111 D34 0.02068 -0.01874 0.000001000.00000 112 D35 0.10982 -0.13037 0.000001000.00000 113 D36 0.11561 -0.11145 0.000001000.00000 114 D37 0.12017 -0.11700 0.000001000.00000 115 D38 -0.04726 0.03345 0.000001000.00000 116 D39 -0.04148 0.05236 0.000001000.00000 117 D40 -0.03691 0.04681 0.000001000.00000 118 D41 -0.00470 -0.01061 0.000001000.00000 119 D42 0.00108 0.00831 0.000001000.00000 120 D43 0.00565 0.00276 0.000001000.00000 121 D44 0.06879 -0.02194 0.000001000.00000 122 D45 0.07399 -0.02362 0.000001000.00000 123 D46 0.07285 -0.00213 0.000001000.00000 124 D47 0.05240 -0.01340 0.000001000.00000 125 D48 0.05760 -0.01508 0.000001000.00000 126 D49 0.05645 0.00641 0.000001000.00000 127 D50 0.04670 -0.00618 0.000001000.00000 128 D51 0.05190 -0.00786 0.000001000.00000 129 D52 0.05075 0.01363 0.000001000.00000 130 D53 -0.00659 0.05959 0.000001000.00000 131 D54 0.01803 0.03761 0.000001000.00000 132 D55 0.02020 0.01969 0.000001000.00000 133 D56 0.04191 -0.00357 0.000001000.00000 134 D57 0.03134 -0.01783 0.000001000.00000 135 D58 0.02662 -0.01194 0.000001000.00000 136 D59 0.02816 0.02355 0.000001000.00000 137 D60 0.01759 0.00929 0.000001000.00000 138 D61 0.01287 0.01517 0.000001000.00000 139 D62 0.02397 0.01200 0.000001000.00000 140 D63 0.01340 -0.00226 0.000001000.00000 141 D64 0.00868 0.00362 0.000001000.00000 142 D65 -0.09401 0.02481 0.000001000.00000 143 D66 0.11718 -0.03479 0.000001000.00000 144 D67 -0.07326 0.08889 0.000001000.00000 145 D68 -0.05009 0.00786 0.000001000.00000 146 D69 0.05205 -0.10917 0.000001000.00000 147 D70 -0.10627 0.04162 0.000001000.00000 148 D71 -0.16161 0.09048 0.000001000.00000 149 D72 -0.05947 -0.02655 0.000001000.00000 150 D73 -0.21780 0.12425 0.000001000.00000 151 D74 0.01163 -0.01382 0.000001000.00000 152 D75 0.11377 -0.13085 0.000001000.00000 153 D76 -0.04455 0.01994 0.000001000.00000 154 D77 0.11723 -0.00426 0.000001000.00000 155 D78 0.11773 -0.01156 0.000001000.00000 156 D79 0.24711 -0.10118 0.000001000.00000 157 D80 0.24761 -0.10848 0.000001000.00000 158 D81 0.07309 0.00739 0.000001000.00000 159 D82 0.07359 0.00009 0.000001000.00000 160 D83 -0.01988 -0.01179 0.000001000.00000 161 D84 -0.01040 -0.02009 0.000001000.00000 162 D85 -0.00831 -0.02536 0.000001000.00000 163 D86 0.00117 -0.03366 0.000001000.00000 164 D87 -0.15751 0.12324 0.000001000.00000 165 D88 -0.14803 0.11494 0.000001000.00000 166 D89 -0.07264 -0.02164 0.000001000.00000 167 D90 -0.07216 -0.02744 0.000001000.00000 168 D91 0.04521 0.03325 0.000001000.00000 169 D92 0.05259 0.02674 0.000001000.00000 RFO step: Lambda0=5.709185481D-06 Lambda=-1.17104831D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07649895 RMS(Int)= 0.00270485 Iteration 2 RMS(Cart)= 0.00346555 RMS(Int)= 0.00113511 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00113510 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07929 0.00002 0.00000 0.00045 0.00045 2.07974 R2 2.63947 -0.00037 0.00000 0.01699 0.01591 2.65537 R3 2.63522 0.00014 0.00000 -0.00373 -0.00427 2.63096 R4 2.08025 0.00001 0.00000 -0.00054 -0.00054 2.07971 R5 2.63386 -0.00075 0.00000 0.00173 0.00125 2.63510 R6 2.08256 0.00003 0.00000 0.00110 0.00110 2.08366 R7 2.81803 -0.00019 0.00000 -0.00269 -0.00341 2.81462 R8 4.06605 -0.00022 0.00000 -0.00133 -0.00124 4.06481 R9 2.08301 -0.00011 0.00000 -0.00065 -0.00065 2.08236 R10 2.82252 -0.00192 0.00000 -0.01825 -0.01809 2.80443 R11 4.10642 -0.00172 0.00000 -0.01262 -0.01292 4.09350 R12 2.12915 0.00001 0.00000 -0.00335 -0.00335 2.12581 R13 2.11765 0.00039 0.00000 0.00606 0.00579 2.12344 R14 2.87427 0.00125 0.00000 0.00299 0.00448 2.87875 R15 4.34789 -0.00001 0.00000 -0.20318 -0.20213 4.14576 R16 2.12304 0.00002 0.00000 -0.00230 -0.00230 2.12074 R17 2.12585 0.00001 0.00000 0.00204 0.00204 2.12790 R18 2.06662 -0.00034 0.00000 0.00661 0.00700 2.07363 R19 2.66562 -0.00224 0.00000 -0.01496 -0.01569 2.64993 R20 2.81339 -0.00066 0.00000 -0.01031 -0.01019 2.80320 R21 2.06568 -0.00002 0.00000 0.00129 0.00129 2.06698 R22 2.81253 0.00005 0.00000 0.01809 0.01777 2.83030 R23 2.30767 -0.00306 0.00000 -0.00697 -0.00697 2.30070 R24 2.30621 0.00061 0.00000 0.00131 0.00131 2.30753 R25 2.67886 -0.00737 0.00000 -0.05954 -0.05911 2.61975 R26 2.66283 -0.00086 0.00000 -0.01663 -0.01644 2.64639 A1 2.10299 -0.00014 0.00000 -0.00919 -0.00896 2.09403 A2 2.11052 0.00001 0.00000 -0.00251 -0.00211 2.10841 A3 2.05759 0.00011 0.00000 0.00621 0.00485 2.06244 A4 2.09871 0.00010 0.00000 0.00367 0.00411 2.10282 A5 2.06773 -0.00010 0.00000 -0.01315 -0.01420 2.05354 A6 2.10354 0.00001 0.00000 0.01023 0.01072 2.11426 A7 2.09906 -0.00012 0.00000 -0.00423 -0.00444 2.09462 A8 2.07003 0.00027 0.00000 -0.00758 -0.00725 2.06279 A9 1.70657 -0.00042 0.00000 0.03385 0.03431 1.74088 A10 2.03823 -0.00010 0.00000 0.01460 0.01472 2.05294 A11 1.69718 0.00035 0.00000 -0.04593 -0.04414 1.65304 A12 1.67257 -0.00004 0.00000 0.00495 0.00229 1.67486 A13 2.09094 -0.00021 0.00000 0.02226 0.02113 2.11207 A14 2.10453 0.00032 0.00000 -0.01937 -0.01872 2.08581 A15 1.68019 -0.00006 0.00000 -0.05365 -0.05223 1.62796 A16 2.02444 -0.00001 0.00000 -0.01152 -0.01098 2.01346 A17 1.72620 0.00007 0.00000 -0.00011 0.00177 1.72797 A18 1.63873 -0.00026 0.00000 0.07823 0.07480 1.71354 A19 1.86631 0.00030 0.00000 0.01053 0.01124 1.87755 A20 1.92825 0.00020 0.00000 0.03608 0.03428 1.96253 A21 1.98044 -0.00109 0.00000 -0.01345 -0.01459 1.96585 A22 1.86710 -0.00041 0.00000 -0.01050 -0.01054 1.85656 A23 1.89977 0.00048 0.00000 0.02492 0.02543 1.92520 A24 1.91765 0.00055 0.00000 -0.04574 -0.04425 1.87340 A25 1.66985 -0.00043 0.00000 0.03229 0.03007 1.69992 A26 1.97610 0.00069 0.00000 0.02252 0.01924 1.99534 A27 1.91993 -0.00071 0.00000 -0.01072 -0.01015 1.90978 A28 1.88879 -0.00024 0.00000 -0.02170 -0.02037 1.86842 A29 1.91115 0.00031 0.00000 0.00596 0.00664 1.91779 A30 1.91362 -0.00046 0.00000 -0.02020 -0.01878 1.89484 A31 1.84988 0.00038 0.00000 0.02385 0.02335 1.87323 A32 1.56272 -0.00013 0.00000 -0.03271 -0.03081 1.53191 A33 1.89428 -0.00005 0.00000 -0.03665 -0.03790 1.85638 A34 1.70156 0.00038 0.00000 -0.02270 -0.02237 1.67919 A35 2.19661 0.00013 0.00000 0.04268 0.03949 2.23610 A36 2.10975 0.00026 0.00000 0.00343 0.00235 2.11210 A37 1.86966 -0.00045 0.00000 -0.00112 -0.00171 1.86795 A38 1.86809 0.00028 0.00000 0.06606 0.06430 1.93240 A39 1.85574 0.00063 0.00000 0.03204 0.02806 1.88380 A40 1.54471 -0.00043 0.00000 -0.01858 -0.01674 1.52797 A41 1.78871 0.00006 0.00000 0.02933 0.03058 1.81930 A42 2.20443 0.00016 0.00000 0.00230 0.00135 2.20578 A43 1.86836 -0.00096 0.00000 -0.01491 -0.01408 1.85428 A44 2.09130 0.00074 0.00000 -0.00730 -0.00756 2.08374 A45 1.88330 0.00030 0.00000 0.00431 0.00424 1.88754 A46 2.34826 0.00113 0.00000 0.01858 0.01864 2.36690 A47 1.89880 0.00144 0.00000 0.01317 0.01303 1.91183 A48 2.03609 -0.00256 0.00000 -0.03171 -0.03164 2.00445 A49 2.35277 -0.00008 0.00000 -0.00439 -0.00404 2.34874 A50 1.90440 -0.00033 0.00000 -0.00228 -0.00305 1.90135 A51 2.02596 0.00041 0.00000 0.00659 0.00697 2.03293 D1 0.02950 0.00001 0.00000 -0.02617 -0.02612 0.00338 D2 -2.93917 -0.00005 0.00000 -0.03197 -0.03129 -2.97046 D3 3.00620 -0.00015 0.00000 -0.06356 -0.06390 2.94230 D4 0.03753 -0.00021 0.00000 -0.06936 -0.06907 -0.03154 D5 0.02120 0.00005 0.00000 0.03944 0.03915 0.06035 D6 -2.69890 -0.00005 0.00000 0.02858 0.02763 -2.67127 D7 1.82101 0.00017 0.00000 0.00496 0.00686 1.82787 D8 -2.95476 0.00023 0.00000 0.07766 0.07792 -2.87684 D9 0.60833 0.00013 0.00000 0.06680 0.06640 0.67473 D10 -1.15495 0.00035 0.00000 0.04318 0.04564 -1.10931 D11 2.95320 0.00001 0.00000 0.02188 0.02149 2.97468 D12 -0.57792 0.00029 0.00000 -0.00600 -0.00547 -0.58338 D13 1.13762 0.00001 0.00000 0.04945 0.04719 1.18480 D14 -0.01498 -0.00006 0.00000 0.01674 0.01698 0.00200 D15 2.73709 0.00022 0.00000 -0.01114 -0.00997 2.72712 D16 -1.83056 -0.00006 0.00000 0.04431 0.04268 -1.78788 D17 1.39931 0.00050 0.00000 0.05580 0.05589 1.45520 D18 -2.85801 0.00029 0.00000 0.06808 0.06846 -2.78955 D19 -0.69549 0.00036 0.00000 0.02573 0.02544 -0.67005 D20 -1.33532 0.00041 0.00000 0.04960 0.04908 -1.28625 D21 0.69054 0.00019 0.00000 0.06188 0.06165 0.75218 D22 2.85305 0.00027 0.00000 0.01953 0.01863 2.87169 D23 -3.10082 0.00005 0.00000 0.09627 0.09535 -3.00547 D24 -1.07496 -0.00016 0.00000 0.10855 0.10792 -0.96704 D25 1.08756 -0.00009 0.00000 0.06619 0.06491 1.15246 D26 -3.13449 0.00022 0.00000 -0.07378 -0.07383 3.07487 D27 0.91538 0.00014 0.00000 -0.09713 -0.09597 0.81941 D28 -1.02080 0.00049 0.00000 -0.07676 -0.07635 -1.09714 D29 -1.00489 0.00008 0.00000 -0.08124 -0.08179 -1.08668 D30 3.04497 0.00001 0.00000 -0.10460 -0.10393 2.94104 D31 1.10880 0.00035 0.00000 -0.08422 -0.08431 1.02448 D32 1.05469 0.00003 0.00000 -0.07371 -0.07403 0.98066 D33 -1.17863 -0.00004 0.00000 -0.09707 -0.09617 -1.27480 D34 -3.11481 0.00030 0.00000 -0.07670 -0.07655 3.09183 D35 0.44066 -0.00008 0.00000 0.09395 0.09387 0.53453 D36 2.58519 0.00028 0.00000 0.10970 0.10863 2.69381 D37 -1.68441 0.00022 0.00000 0.12025 0.11975 -1.56466 D38 -3.07629 0.00015 0.00000 0.07442 0.07543 -3.00086 D39 -0.93176 0.00051 0.00000 0.09017 0.09019 -0.84157 D40 1.08183 0.00044 0.00000 0.10072 0.10131 1.18314 D41 -1.29825 0.00010 0.00000 0.11241 0.11378 -1.18447 D42 0.84628 0.00046 0.00000 0.12816 0.12854 0.97482 D43 2.85987 0.00039 0.00000 0.13871 0.13966 2.99953 D44 -1.08670 0.00007 0.00000 -0.11309 -0.11419 -1.20089 D45 2.97023 -0.00007 0.00000 -0.11519 -0.11499 2.85524 D46 0.87149 -0.00074 0.00000 -0.10610 -0.10591 0.76558 D47 3.07498 0.00028 0.00000 -0.12266 -0.12394 2.95104 D48 0.84872 0.00015 0.00000 -0.12477 -0.12474 0.72398 D49 -1.25002 -0.00052 0.00000 -0.11568 -0.11566 -1.36568 D50 1.03150 0.00034 0.00000 -0.12733 -0.13030 0.90120 D51 -1.19475 0.00020 0.00000 -0.12944 -0.13111 -1.32586 D52 2.98969 -0.00046 0.00000 -0.12035 -0.12202 2.86767 D53 0.69759 0.00004 0.00000 -0.07798 -0.07924 0.61835 D54 2.72295 0.00026 0.00000 -0.05256 -0.05368 2.66927 D55 -1.50067 0.00090 0.00000 -0.05348 -0.05243 -1.55310 D56 0.17081 -0.00015 0.00000 -0.09337 -0.09348 0.07732 D57 -1.97857 0.00006 0.00000 -0.09976 -0.09908 -2.07766 D58 2.28189 -0.00031 0.00000 -0.12041 -0.12018 2.16172 D59 -1.90489 -0.00017 0.00000 -0.11522 -0.11580 -2.02069 D60 2.22891 0.00004 0.00000 -0.12161 -0.12140 2.10751 D61 0.20620 -0.00033 0.00000 -0.14226 -0.14250 0.06370 D62 2.33909 -0.00026 0.00000 -0.09111 -0.09233 2.24676 D63 0.18970 -0.00005 0.00000 -0.09749 -0.09793 0.09178 D64 -1.83301 -0.00043 0.00000 -0.11814 -0.11902 -1.95203 D65 0.17797 0.00014 0.00000 0.06715 0.06658 0.24455 D66 1.38072 -0.00025 0.00000 -0.07375 -0.07702 1.30370 D67 -2.30520 -0.00051 0.00000 0.03169 0.03019 -2.27501 D68 0.10215 -0.00035 0.00000 0.10833 0.10795 0.21010 D69 1.85544 -0.00034 0.00000 0.11057 0.10905 1.96449 D70 -1.80015 -0.00028 0.00000 0.06790 0.06738 -1.73277 D71 -1.70256 -0.00020 0.00000 0.16019 0.16202 -1.54053 D72 0.05074 -0.00019 0.00000 0.16243 0.16312 0.21386 D73 2.67833 -0.00014 0.00000 0.11976 0.12145 2.79978 D74 1.92272 -0.00013 0.00000 0.06743 0.06752 1.99025 D75 -2.60717 -0.00012 0.00000 0.06967 0.06862 -2.53855 D76 0.02042 -0.00007 0.00000 0.02700 0.02695 0.04738 D77 -1.21747 0.00003 0.00000 -0.08085 -0.08195 -1.29942 D78 1.93439 -0.00008 0.00000 -0.08624 -0.08726 1.84712 D79 0.42253 0.00016 0.00000 -0.13261 -0.13136 0.29117 D80 -2.70880 0.00005 0.00000 -0.13799 -0.13667 -2.84547 D81 3.10945 0.00007 0.00000 -0.03221 -0.03245 3.07700 D82 -0.02188 -0.00005 0.00000 -0.03760 -0.03777 -0.05965 D83 1.19196 -0.00022 0.00000 -0.04065 -0.03832 1.15364 D84 -1.96132 -0.00028 0.00000 -0.05066 -0.04773 -2.00906 D85 3.14075 0.00016 0.00000 0.00167 0.00046 3.14121 D86 -0.01253 0.00010 0.00000 -0.00834 -0.00896 -0.02149 D87 -0.47512 0.00005 0.00000 -0.03411 -0.03439 -0.50951 D88 2.65477 -0.00001 0.00000 -0.04412 -0.04380 2.61097 D89 0.01397 0.00010 0.00000 0.03213 0.03181 0.04578 D90 -3.11944 -0.00001 0.00000 0.02755 0.02744 -3.09200 D91 -0.00124 -0.00012 0.00000 -0.01515 -0.01451 -0.01576 D92 3.13111 -0.00017 0.00000 -0.02312 -0.02207 3.10904 Item Value Threshold Converged? Maximum Force 0.007374 0.000450 NO RMS Force 0.000782 0.000300 NO Maximum Displacement 0.301802 0.001800 NO RMS Displacement 0.076123 0.001200 NO Predicted change in Energy=-9.966828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.646707 0.053628 0.061161 2 1 0 -2.172458 0.594030 -0.740564 3 6 0 -1.548379 -1.347368 0.016186 4 1 0 -1.991339 -1.911600 -0.818446 5 6 0 -1.289830 0.699985 1.241499 6 1 0 -1.583444 1.750019 1.405813 7 6 0 -1.061184 -1.998768 1.148782 8 1 0 -1.105881 -3.096361 1.235745 9 6 0 -0.114883 0.184904 1.998207 10 1 0 0.808821 0.630263 1.535723 11 1 0 -0.120051 0.511897 3.073240 12 6 0 -0.031095 -1.336115 1.986747 13 1 0 -0.093691 -1.729702 3.035848 14 1 0 0.972937 -1.636792 1.575085 15 6 0 -2.780088 -0.109344 2.564727 16 1 0 -2.290963 0.437496 3.380708 17 6 0 -2.798827 -1.493268 2.339343 18 1 0 -2.484267 -2.269507 3.042834 19 8 0 -4.451556 1.567147 1.752623 20 8 0 -4.437519 -2.752612 0.914547 21 8 0 -4.607462 -0.541810 1.160600 22 6 0 -3.951292 0.462027 1.856021 23 6 0 -3.958343 -1.753588 1.427777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100550 0.000000 3 C 1.405163 2.175125 0.000000 4 H 2.180505 2.513374 1.100537 0.000000 5 C 1.392242 2.172288 2.399978 3.399392 0.000000 6 H 2.165602 2.508024 3.395012 4.303622 1.102624 7 C 2.395431 3.395167 1.394437 2.177791 2.710008 8 H 3.405081 4.319996 2.177638 2.531283 3.800805 9 C 2.473028 3.449908 2.886378 3.981200 1.489434 10 H 2.921722 3.751110 3.431678 4.454670 2.120322 11 H 3.407831 4.331770 3.852606 4.951796 2.181521 12 C 2.872189 3.968516 2.487044 3.470280 2.507092 13 H 3.800117 4.897172 3.373523 4.299970 3.248664 14 H 3.465837 4.498034 2.978417 3.819875 3.269851 15 C 2.752990 3.433497 3.089478 3.913580 2.151003 16 H 3.403207 4.125946 3.880359 4.820884 2.376422 17 C 2.985026 3.772927 2.642341 3.286133 2.879704 18 H 3.871542 4.755120 3.299519 3.909035 3.672788 19 O 3.608180 3.515285 4.465205 4.976419 3.318092 20 O 4.048689 4.366910 3.336000 3.113577 4.683511 21 O 3.213936 3.291474 3.364015 3.554862 3.543344 22 C 2.949478 3.150227 3.526031 4.077780 2.741832 23 C 3.236871 3.660929 2.822328 2.989915 3.629833 6 7 8 9 10 6 H 0.000000 7 C 3.793709 0.000000 8 H 4.872822 1.101940 0.000000 9 C 2.226475 2.526941 3.511428 0.000000 10 H 2.644554 3.249377 4.200452 1.124929 0.000000 11 H 2.540626 3.300411 4.167467 1.123676 1.800214 12 C 3.503070 1.484041 2.194911 1.523368 2.185298 13 H 4.121267 2.137630 2.476421 2.177812 2.938424 14 H 4.246673 2.109600 2.562612 2.163553 2.273329 15 C 2.496452 2.920523 3.673069 2.740592 3.806066 16 H 2.474573 3.525512 4.300399 2.590451 3.612449 17 C 3.587136 2.166188 2.579516 3.183739 4.262665 18 H 4.432596 2.384512 2.418514 3.567823 4.639448 19 O 2.894786 4.957318 5.762727 4.558250 5.347557 20 O 5.353576 3.467389 3.364691 5.337462 6.273260 21 O 3.802275 3.833922 4.335026 4.627415 5.554332 22 C 2.732821 3.861143 4.598177 3.849032 4.773842 23 C 4.232717 2.920870 3.158553 4.342272 5.331065 11 12 13 14 15 11 H 0.000000 12 C 2.145584 0.000000 13 H 2.242066 1.122249 0.000000 14 H 2.838302 1.126034 1.811120 0.000000 15 C 2.778547 3.065288 3.172419 4.171053 0.000000 16 H 2.193840 3.193091 3.105427 4.268019 1.097316 17 C 3.425659 2.794524 2.803353 3.851090 1.402282 18 H 3.650569 2.829239 2.450775 3.808790 2.232128 19 O 4.649680 5.293791 5.613098 6.302529 2.502787 20 O 5.827308 4.751068 4.941165 5.563668 3.529453 21 O 4.990527 4.717688 5.030088 5.701898 2.344760 22 C 4.020264 4.314898 4.590943 5.360224 1.483391 23 C 4.751049 3.988735 4.185929 4.934863 2.320448 16 17 18 19 20 16 H 0.000000 17 C 2.251714 0.000000 18 H 2.734847 1.093798 0.000000 19 O 2.931712 3.527307 4.500531 0.000000 20 O 4.567980 2.510239 2.928854 4.400328 0.000000 21 O 3.354712 2.359209 3.322002 2.196019 2.230934 22 C 2.254322 2.320550 3.319934 1.217476 3.384774 23 C 3.375640 1.497730 2.246660 3.372843 1.221091 21 22 23 21 O 0.000000 22 C 1.386311 0.000000 23 C 1.400409 2.256633 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 0.780618 -0.440617 1.507053 2 1 0 0.220473 -0.800642 2.383312 3 6 0 0.924894 0.939266 1.284367 4 1 0 0.483817 1.666582 1.982683 5 6 0 1.140122 -1.312740 0.483092 6 1 0 0.814960 -2.365816 0.515961 7 6 0 1.457120 1.345384 0.061151 8 1 0 1.451059 2.406358 -0.236455 9 6 0 2.347171 -0.987603 -0.326682 10 1 0 3.245600 -1.361772 0.237487 11 1 0 2.353424 -1.515720 -1.318499 12 6 0 2.481638 0.503943 -0.605720 13 1 0 2.454123 0.689205 -1.712229 14 1 0 3.486398 0.849323 -0.232727 15 6 0 -0.294303 -0.731434 -1.010670 16 1 0 0.193097 -1.439424 -1.692794 17 6 0 -0.271331 0.669919 -1.056245 18 1 0 0.083647 1.286309 -1.887177 19 8 0 -2.037570 -2.170599 0.063466 20 8 0 -1.896193 2.227449 0.055161 21 8 0 -2.134987 0.016587 0.234418 22 6 0 -1.498500 -1.121154 -0.237057 23 6 0 -1.440194 1.134718 -0.243276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2763143 0.8557327 0.6504313 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 469.3026391215 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999319 0.029295 0.002681 0.022284 Ang= 4.23 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) = -0.477127481102E-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 -0.004810221 -0.007849023 -0.002208372 2 1 0.000011069 -0.000158468 -0.000014147 3 6 0.001534849 0.007108177 0.000796712 4 1 0.000365685 0.000404855 0.000263678 5 6 0.004190766 0.003855530 -0.001157015 6 1 0.002808907 0.000932006 -0.000798587 7 6 -0.003634727 0.000341399 -0.006531989 8 1 -0.001917533 -0.000116247 -0.001028626 9 6 -0.001306786 -0.002835403 0.005863822 10 1 0.000104904 -0.000981432 -0.000564020 11 1 -0.001977515 0.004265195 -0.001841841 12 6 0.003263803 0.000302620 0.001854989 13 1 0.000649200 -0.000027018 0.000433576 14 1 0.000606482 -0.000772114 0.001102297 15 6 0.007053873 0.006380834 0.001817625 16 1 -0.004074597 -0.004022448 0.000317298 17 6 -0.001656958 -0.007881981 0.004264655 18 1 0.002085403 0.000274297 -0.000775596 19 8 -0.001536814 0.014558194 0.001874142 20 8 0.000739670 0.000891829 0.000385831 21 8 -0.013789368 -0.014255547 -0.012006072 22 6 0.007106912 0.011177528 0.006000947 23 6 0.004182998 -0.011592782 0.001950691 ------------------------------------------------------------------- Cartesian Forces: Max 0.014558194 RMS 0.004925599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024101488 RMS 0.002791655 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 --- -0.07271 -0.00114 0.00235 0.00653 0.00753 Eigenvalues --- 0.01106 0.01206 0.01240 0.01546 0.01772 Eigenvalues --- 0.01821 0.02080 0.02189 0.02441 0.02950 Eigenvalues --- 0.03241 0.03281 0.03686 0.03708 0.03839 Eigenvalues --- 0.03890 0.04144 0.04265 0.04678 0.05203 Eigenvalues --- 0.05336 0.05865 0.06623 0.06993 0.07405 Eigenvalues --- 0.07879 0.08843 0.10300 0.10624 0.10811 Eigenvalues --- 0.11223 0.12284 0.14043 0.15458 0.21061 Eigenvalues --- 0.24661 0.26612 0.28250 0.29360 0.29818 Eigenvalues --- 0.30875 0.32570 0.34767 0.37590 0.38312 Eigenvalues --- 0.38379 0.39237 0.40109 0.40376 0.40919 Eigenvalues --- 0.41529 0.43114 0.44577 0.44641 0.48894 Eigenvalues --- 0.56184 0.95692 0.963771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 D12 R5 1 0.56196 0.48767 -0.16404 0.15567 -0.15388 R3 R2 D75 D35 D15 1 -0.15191 0.14698 -0.13144 -0.13103 0.12983 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00093 0.00058 0.00025 -0.07271 2 R2 -0.04908 0.14698 -0.00146 -0.00114 3 R3 0.05414 -0.15191 -0.00160 0.00235 4 R4 -0.00093 0.00213 -0.00021 0.00653 5 R5 0.05553 -0.15388 -0.00159 0.00753 6 R6 -0.00099 0.00279 0.00119 0.01106 7 R7 0.00076 -0.01039 0.00259 0.01206 8 R8 -0.35592 0.48767 -0.00201 0.01240 9 R9 -0.00097 -0.00363 0.00180 0.01546 10 R10 0.00286 -0.02697 -0.00055 0.01772 11 R11 -0.27252 0.56196 -0.00198 0.01821 12 R12 -0.00167 0.00169 -0.00503 0.02080 13 R13 0.01043 -0.00322 0.00287 0.02189 14 R14 0.00602 0.01195 -0.00037 0.02441 15 R15 0.21538 0.05626 0.00073 0.02950 16 R16 -0.00159 0.00069 0.00312 0.03241 17 R17 -0.00170 0.00333 -0.00029 0.03281 18 R18 -0.01628 0.00621 0.00107 0.03686 19 R19 0.04790 -0.16404 -0.00153 0.03708 20 R20 -0.00237 0.01898 -0.00051 0.03839 21 R21 -0.00072 -0.01104 0.00050 0.03890 22 R22 0.00338 0.00598 0.00064 0.04144 23 R23 0.00124 -0.00068 0.00106 0.04265 24 R24 0.00113 -0.00265 0.00112 0.04678 25 R25 0.00413 0.01241 0.00006 0.05203 26 R26 0.00059 0.01297 -0.00159 0.05336 27 A1 0.01136 -0.03672 0.00146 0.05865 28 A2 0.01138 0.02984 -0.00276 0.06623 29 A3 -0.02161 0.00986 -0.00093 0.06993 30 A4 0.01210 -0.04716 -0.00151 0.07405 31 A5 -0.02091 0.03178 0.00220 0.07879 32 A6 0.01015 0.01995 0.00049 0.08843 33 A7 -0.01054 0.02891 0.00017 0.10300 34 A8 -0.03733 0.02881 -0.00108 0.10624 35 A9 0.06159 -0.05056 0.00067 0.10811 36 A10 -0.00635 -0.01426 0.00238 0.11223 37 A11 -0.00470 -0.00965 0.00205 0.12284 38 A12 0.07847 -0.04885 -0.00092 0.14043 39 A13 -0.01054 0.01337 -0.00147 0.15458 40 A14 -0.03903 0.03872 0.00354 0.21061 41 A15 0.09413 -0.07995 0.00392 0.24661 42 A16 -0.00693 0.00881 -0.00020 0.26612 43 A17 0.02434 -0.01618 0.00870 0.28250 44 A18 0.01991 -0.05432 -0.00855 0.29360 45 A19 0.03251 -0.02360 0.00392 0.29818 46 A20 -0.01809 -0.00973 0.00060 0.30875 47 A21 -0.03356 0.03303 -0.00426 0.32570 48 A22 -0.01199 0.01836 0.01229 0.34767 49 A23 -0.01203 -0.02801 0.00788 0.37590 50 A24 0.04325 0.00844 -0.00453 0.38312 51 A25 -0.08393 0.06946 0.00608 0.38379 52 A26 -0.01002 0.00798 0.00337 0.39237 53 A27 0.01270 -0.00156 0.00002 0.40109 54 A28 -0.00738 -0.00116 -0.00511 0.40376 55 A29 0.00285 0.01205 0.00076 0.40919 56 A30 0.00203 -0.01505 0.00502 0.41529 57 A31 -0.00005 -0.00352 -0.00204 0.43114 58 A32 0.08294 -0.06965 -0.00026 0.44577 59 A33 0.02777 -0.00706 0.00101 0.44641 60 A34 0.04303 -0.02079 -0.01134 0.48894 61 A35 -0.04681 0.02916 0.01369 0.56184 62 A36 -0.02007 -0.00442 -0.00763 0.95692 63 A37 0.00470 0.01462 0.01675 0.96377 64 A38 -0.07288 0.04638 0.000001000.00000 65 A39 -0.00875 -0.00887 0.000001000.00000 66 A40 0.09307 -0.09278 0.000001000.00000 67 A41 0.05984 -0.04451 0.000001000.00000 68 A42 -0.03334 0.03505 0.000001000.00000 69 A43 -0.01765 0.03921 0.000001000.00000 70 A44 -0.03095 0.00765 0.000001000.00000 71 A45 0.00385 -0.01965 0.000001000.00000 72 A46 -0.00339 0.00136 0.000001000.00000 73 A47 0.00096 -0.01189 0.000001000.00000 74 A48 0.00243 0.01055 0.000001000.00000 75 A49 -0.00813 0.01099 0.000001000.00000 76 A50 0.01208 -0.02232 0.000001000.00000 77 A51 -0.00382 0.01121 0.000001000.00000 78 D1 0.05992 -0.02685 0.000001000.00000 79 D2 0.05014 -0.05926 0.000001000.00000 80 D3 0.06737 -0.00693 0.000001000.00000 81 D4 0.05759 -0.03933 0.000001000.00000 82 D5 -0.02321 0.01538 0.000001000.00000 83 D6 0.12362 -0.09766 0.000001000.00000 84 D7 0.00652 -0.01923 0.000001000.00000 85 D8 -0.03068 0.00336 0.000001000.00000 86 D9 0.11615 -0.10968 0.000001000.00000 87 D10 -0.00095 -0.03125 0.000001000.00000 88 D11 -0.00463 -0.01468 0.000001000.00000 89 D12 -0.16240 0.15567 0.000001000.00000 90 D13 -0.09056 0.05214 0.000001000.00000 91 D14 -0.01466 -0.04052 0.000001000.00000 92 D15 -0.17243 0.12983 0.000001000.00000 93 D16 -0.10059 0.02630 0.000001000.00000 94 D17 -0.18583 0.09170 0.000001000.00000 95 D18 -0.19040 0.09392 0.000001000.00000 96 D19 -0.17190 0.12219 0.000001000.00000 97 D20 -0.04176 -0.02853 0.000001000.00000 98 D21 -0.04633 -0.02632 0.000001000.00000 99 D22 -0.02783 0.00196 0.000001000.00000 100 D23 -0.07797 0.01174 0.000001000.00000 101 D24 -0.08255 0.01395 0.000001000.00000 102 D25 -0.06404 0.04223 0.000001000.00000 103 D26 0.02264 -0.00177 0.000001000.00000 104 D27 0.03816 -0.00713 0.000001000.00000 105 D28 0.01190 -0.01384 0.000001000.00000 106 D29 0.02300 0.01548 0.000001000.00000 107 D30 0.03852 0.01012 0.000001000.00000 108 D31 0.01226 0.00341 0.000001000.00000 109 D32 0.02758 -0.00793 0.000001000.00000 110 D33 0.04310 -0.01330 0.000001000.00000 111 D34 0.01683 -0.02001 0.000001000.00000 112 D35 0.09429 -0.13103 0.000001000.00000 113 D36 0.10066 -0.11061 0.000001000.00000 114 D37 0.10312 -0.11620 0.000001000.00000 115 D38 -0.05516 0.03058 0.000001000.00000 116 D39 -0.04880 0.05100 0.000001000.00000 117 D40 -0.04634 0.04542 0.000001000.00000 118 D41 -0.01886 -0.01399 0.000001000.00000 119 D42 -0.01249 0.00643 0.000001000.00000 120 D43 -0.01003 0.00084 0.000001000.00000 121 D44 0.06633 -0.02360 0.000001000.00000 122 D45 0.06872 -0.02449 0.000001000.00000 123 D46 0.07015 -0.00332 0.000001000.00000 124 D47 0.05208 -0.01678 0.000001000.00000 125 D48 0.05448 -0.01768 0.000001000.00000 126 D49 0.05591 0.00349 0.000001000.00000 127 D50 0.04831 -0.00825 0.000001000.00000 128 D51 0.05071 -0.00915 0.000001000.00000 129 D52 0.05214 0.01202 0.000001000.00000 130 D53 0.01124 0.05809 0.000001000.00000 131 D54 0.03334 0.03552 0.000001000.00000 132 D55 0.03486 0.01661 0.000001000.00000 133 D56 0.06418 -0.00720 0.000001000.00000 134 D57 0.05254 -0.02038 0.000001000.00000 135 D58 0.04982 -0.01422 0.000001000.00000 136 D59 0.05366 0.02027 0.000001000.00000 137 D60 0.04202 0.00709 0.000001000.00000 138 D61 0.03931 0.01325 0.000001000.00000 139 D62 0.05001 0.00838 0.000001000.00000 140 D63 0.03838 -0.00480 0.000001000.00000 141 D64 0.03566 0.00136 0.000001000.00000 142 D65 -0.10813 0.02136 0.000001000.00000 143 D66 0.13367 -0.03901 0.000001000.00000 144 D67 -0.05871 0.08646 0.000001000.00000 145 D68 -0.04324 0.00284 0.000001000.00000 146 D69 0.05761 -0.11110 0.000001000.00000 147 D70 -0.09942 0.03936 0.000001000.00000 148 D71 -0.15782 0.08970 0.000001000.00000 149 D72 -0.05697 -0.02424 0.000001000.00000 150 D73 -0.21400 0.12621 0.000001000.00000 151 D74 0.01657 -0.01750 0.000001000.00000 152 D75 0.11742 -0.13144 0.000001000.00000 153 D76 -0.03962 0.01901 0.000001000.00000 154 D77 0.11155 -0.00530 0.000001000.00000 155 D78 0.11121 -0.01136 0.000001000.00000 156 D79 0.23239 -0.10009 0.000001000.00000 157 D80 0.23205 -0.10615 0.000001000.00000 158 D81 0.06522 0.00653 0.000001000.00000 159 D82 0.06488 0.00047 0.000001000.00000 160 D83 -0.01353 -0.01182 0.000001000.00000 161 D84 -0.00572 -0.01910 0.000001000.00000 162 D85 -0.00469 -0.02498 0.000001000.00000 163 D86 0.00311 -0.03226 0.000001000.00000 164 D87 -0.14985 0.12229 0.000001000.00000 165 D88 -0.14204 0.11501 0.000001000.00000 166 D89 -0.06272 -0.02222 0.000001000.00000 167 D90 -0.06297 -0.02688 0.000001000.00000 168 D91 0.03787 0.03209 0.000001000.00000 169 D92 0.04398 0.02638 0.000001000.00000 RFO step: Lambda0=8.309832833D-07 Lambda=-6.45273272D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.04201349 RMS(Int)= 0.00162348 Iteration 2 RMS(Cart)= 0.00190457 RMS(Int)= 0.00058810 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00058810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07974 -0.00007 0.00000 -0.00003 -0.00003 2.07971 R2 2.65537 -0.00472 0.00000 -0.01626 -0.01582 2.63956 R3 2.63096 0.00402 0.00000 0.00414 0.00398 2.63494 R4 2.07971 -0.00055 0.00000 -0.00062 -0.00062 2.07909 R5 2.63510 0.00043 0.00000 0.00329 0.00387 2.63897 R6 2.08366 0.00002 0.00000 -0.00039 -0.00039 2.08327 R7 2.81462 0.00024 0.00000 -0.00882 -0.00855 2.80607 R8 4.06481 0.00221 0.00000 0.10144 0.10001 4.16481 R9 2.08236 0.00011 0.00000 0.00077 0.00077 2.08313 R10 2.80443 0.00501 0.00000 0.00975 0.01006 2.81449 R11 4.09350 -0.00080 0.00000 -0.08545 -0.08508 4.00842 R12 2.12581 -0.00007 0.00000 0.00075 0.00075 2.12655 R13 2.12344 -0.00024 0.00000 -0.00544 -0.00494 2.11850 R14 2.87875 0.00003 0.00000 -0.00213 -0.00246 2.87629 R15 4.14576 -0.00017 0.00000 -0.21020 -0.20999 3.93577 R16 2.12074 0.00038 0.00000 -0.00283 -0.00283 2.11791 R17 2.12790 0.00034 0.00000 0.00083 0.00083 2.12873 R18 2.07363 -0.00353 0.00000 -0.00749 -0.00754 2.06609 R19 2.64993 0.00917 0.00000 0.00894 0.00876 2.65869 R20 2.80320 0.00560 0.00000 0.00538 0.00539 2.80859 R21 2.06698 -0.00009 0.00000 0.00175 0.00175 2.06873 R22 2.83030 0.00057 0.00000 -0.00490 -0.00495 2.82535 R23 2.30070 0.01369 0.00000 0.00645 0.00645 2.30715 R24 2.30753 -0.00118 0.00000 -0.00254 -0.00254 2.30499 R25 2.61975 0.02410 0.00000 0.04490 0.04497 2.66472 R26 2.64639 0.00814 0.00000 0.00625 0.00628 2.65267 A1 2.09403 -0.00001 0.00000 0.00347 0.00378 2.09781 A2 2.10841 0.00012 0.00000 -0.00467 -0.00456 2.10386 A3 2.06244 0.00013 0.00000 0.00737 0.00638 2.06882 A4 2.10282 -0.00062 0.00000 0.00208 0.00205 2.10487 A5 2.05354 0.00119 0.00000 -0.00116 -0.00122 2.05231 A6 2.11426 -0.00050 0.00000 -0.00242 -0.00230 2.11196 A7 2.09462 0.00043 0.00000 -0.01260 -0.01218 2.08244 A8 2.06279 0.00077 0.00000 0.03780 0.03535 2.09814 A9 1.74088 -0.00042 0.00000 -0.02949 -0.02817 1.71271 A10 2.05294 -0.00110 0.00000 -0.01212 -0.01059 2.04235 A11 1.65304 0.00092 0.00000 0.05548 0.05474 1.70777 A12 1.67486 -0.00080 0.00000 -0.05993 -0.05930 1.61557 A13 2.11207 0.00024 0.00000 0.00050 0.00081 2.11287 A14 2.08581 0.00032 0.00000 -0.00237 -0.00334 2.08247 A15 1.62796 0.00112 0.00000 0.02702 0.02747 1.65543 A16 2.01346 -0.00033 0.00000 -0.00436 -0.00401 2.00945 A17 1.72797 -0.00143 0.00000 -0.01774 -0.01781 1.71016 A18 1.71354 -0.00028 0.00000 0.00571 0.00566 1.71920 A19 1.87755 -0.00029 0.00000 0.00305 0.00298 1.88053 A20 1.96253 -0.00137 0.00000 -0.03127 -0.02984 1.93269 A21 1.96585 0.00063 0.00000 0.00632 0.00448 1.97033 A22 1.85656 0.00046 0.00000 -0.00713 -0.00734 1.84923 A23 1.92520 -0.00147 0.00000 -0.01712 -0.01617 1.90903 A24 1.87340 0.00196 0.00000 0.04445 0.04420 1.91759 A25 1.69992 0.00080 0.00000 0.07491 0.07553 1.77545 A26 1.99534 -0.00130 0.00000 -0.00091 -0.00295 1.99238 A27 1.90978 0.00034 0.00000 0.00140 0.00226 1.91204 A28 1.86842 0.00090 0.00000 -0.00377 -0.00358 1.86484 A29 1.91779 0.00089 0.00000 0.01721 0.01760 1.93539 A30 1.89484 -0.00009 0.00000 -0.01211 -0.01137 1.88347 A31 1.87323 -0.00075 0.00000 -0.00277 -0.00300 1.87023 A32 1.53191 0.00079 0.00000 0.00015 -0.00050 1.53141 A33 1.85638 -0.00084 0.00000 -0.01106 -0.01165 1.84473 A34 1.67919 -0.00006 0.00000 0.01415 0.01485 1.69405 A35 2.23610 -0.00010 0.00000 -0.01173 -0.01127 2.22482 A36 2.11210 -0.00193 0.00000 0.00251 0.00221 2.11431 A37 1.86795 0.00193 0.00000 0.00856 0.00858 1.87653 A38 1.93240 0.00023 0.00000 0.00277 0.00170 1.93409 A39 1.88380 -0.00133 0.00000 0.01392 0.01336 1.89717 A40 1.52797 0.00092 0.00000 0.02211 0.02223 1.55020 A41 1.81930 -0.00170 0.00000 -0.01562 -0.01516 1.80414 A42 2.20578 0.00015 0.00000 -0.00532 -0.00561 2.20017 A43 1.85428 0.00279 0.00000 0.00165 0.00169 1.85597 A44 2.08374 -0.00208 0.00000 -0.00984 -0.00990 2.07384 A45 1.88754 -0.00155 0.00000 -0.00361 -0.00363 1.88391 A46 2.36690 -0.00401 0.00000 -0.01485 -0.01486 2.35204 A47 1.91183 -0.00467 0.00000 -0.01242 -0.01250 1.89933 A48 2.00445 0.00868 0.00000 0.02721 0.02720 2.03165 A49 2.34874 -0.00099 0.00000 -0.00151 -0.00147 2.34727 A50 1.90135 0.00152 0.00000 0.00688 0.00674 1.90809 A51 2.03293 -0.00053 0.00000 -0.00517 -0.00513 2.02780 D1 0.00338 -0.00014 0.00000 -0.01911 -0.01943 -0.01605 D2 -2.97046 -0.00053 0.00000 -0.00897 -0.00967 -2.98013 D3 2.94230 0.00121 0.00000 0.01408 0.01370 2.95600 D4 -0.03154 0.00082 0.00000 0.02421 0.02346 -0.00808 D5 0.06035 -0.00055 0.00000 -0.00871 -0.00876 0.05159 D6 -2.67127 -0.00055 0.00000 -0.04112 -0.04205 -2.71332 D7 1.82787 0.00041 0.00000 0.03532 0.03525 1.86313 D8 -2.87684 -0.00189 0.00000 -0.04317 -0.04302 -2.91985 D9 0.67473 -0.00190 0.00000 -0.07559 -0.07631 0.59842 D10 -1.10931 -0.00094 0.00000 0.00086 0.00099 -1.10832 D11 2.97468 0.00009 0.00000 0.00347 0.00386 2.97854 D12 -0.58338 0.00064 0.00000 -0.01476 -0.01475 -0.59814 D13 1.18480 0.00103 0.00000 0.00737 0.00744 1.19225 D14 0.00200 -0.00029 0.00000 0.01322 0.01322 0.01522 D15 2.72712 0.00026 0.00000 -0.00502 -0.00539 2.72173 D16 -1.78788 0.00065 0.00000 0.01711 0.01680 -1.77107 D17 1.45520 0.00057 0.00000 0.10897 0.10968 1.56488 D18 -2.78955 0.00018 0.00000 0.08456 0.08622 -2.70333 D19 -0.67005 0.00221 0.00000 0.12435 0.12509 -0.54496 D20 -1.28625 0.00021 0.00000 0.07782 0.07783 -1.20842 D21 0.75218 -0.00018 0.00000 0.05340 0.05438 0.80656 D22 2.87169 0.00185 0.00000 0.09320 0.09325 2.96493 D23 -3.00547 -0.00020 0.00000 0.04925 0.04906 -2.95641 D24 -0.96704 -0.00059 0.00000 0.02484 0.02560 -0.94144 D25 1.15246 0.00144 0.00000 0.06463 0.06447 1.21693 D26 3.07487 0.00029 0.00000 0.01415 0.01496 3.08983 D27 0.81941 0.00028 0.00000 0.02862 0.02914 0.84855 D28 -1.09714 -0.00157 0.00000 0.01697 0.01749 -1.07966 D29 -1.08668 0.00088 0.00000 0.00914 0.00975 -1.07693 D30 2.94104 0.00087 0.00000 0.02361 0.02394 2.96497 D31 1.02448 -0.00098 0.00000 0.01196 0.01228 1.03677 D32 0.98066 -0.00021 0.00000 -0.00312 -0.00294 0.97772 D33 -1.27480 -0.00022 0.00000 0.01134 0.01125 -1.26356 D34 3.09183 -0.00207 0.00000 -0.00030 -0.00041 3.09142 D35 0.53453 -0.00077 0.00000 0.06636 0.06677 0.60130 D36 2.69381 -0.00027 0.00000 0.08942 0.08963 2.78344 D37 -1.56466 -0.00049 0.00000 0.08483 0.08531 -1.47935 D38 -3.00086 -0.00013 0.00000 0.05021 0.05033 -2.95052 D39 -0.84157 0.00037 0.00000 0.07328 0.07319 -0.76839 D40 1.18314 0.00015 0.00000 0.06868 0.06887 1.25201 D41 -1.18447 -0.00199 0.00000 0.03185 0.03197 -1.15250 D42 0.97482 -0.00149 0.00000 0.05491 0.05482 1.02964 D43 2.99953 -0.00171 0.00000 0.05032 0.05050 3.05004 D44 -1.20089 0.00127 0.00000 0.02861 0.02894 -1.17195 D45 2.85524 0.00103 0.00000 0.02328 0.02332 2.87856 D46 0.76558 0.00309 0.00000 0.02904 0.02925 0.79483 D47 2.95104 0.00101 0.00000 0.02503 0.02520 2.97624 D48 0.72398 0.00077 0.00000 0.01970 0.01959 0.74356 D49 -1.36568 0.00284 0.00000 0.02547 0.02552 -1.34016 D50 0.90120 0.00178 0.00000 0.03246 0.03230 0.93350 D51 -1.32586 0.00153 0.00000 0.02713 0.02668 -1.29918 D52 2.86767 0.00360 0.00000 0.03289 0.03261 2.90028 D53 0.61835 0.00208 0.00000 0.03114 0.03154 0.64989 D54 2.66927 0.00126 0.00000 0.01334 0.01503 2.68430 D55 -1.55310 0.00078 0.00000 0.01204 0.01460 -1.53850 D56 0.07732 -0.00059 0.00000 -0.11543 -0.11555 -0.03823 D57 -2.07766 -0.00079 0.00000 -0.13005 -0.13028 -2.20793 D58 2.16172 -0.00034 0.00000 -0.12939 -0.12986 2.03186 D59 -2.02069 0.00038 0.00000 -0.11161 -0.11107 -2.13176 D60 2.10751 0.00018 0.00000 -0.12623 -0.12579 1.98172 D61 0.06370 0.00063 0.00000 -0.12557 -0.12537 -0.06167 D62 2.24676 -0.00050 0.00000 -0.11905 -0.11831 2.12845 D63 0.09178 -0.00070 0.00000 -0.13367 -0.13303 -0.04125 D64 -1.95203 -0.00025 0.00000 -0.13301 -0.13261 -2.08464 D65 0.24455 -0.00245 0.00000 -0.00375 -0.00420 0.24034 D66 1.30370 0.00074 0.00000 -0.02226 -0.02227 1.28144 D67 -2.27501 0.00084 0.00000 -0.02206 -0.02153 -2.29654 D68 0.21010 -0.00121 0.00000 -0.03491 -0.03517 0.17493 D69 1.96449 -0.00100 0.00000 0.00321 0.00260 1.96709 D70 -1.73277 0.00002 0.00000 -0.02399 -0.02454 -1.75731 D71 -1.54053 -0.00152 0.00000 -0.02053 -0.01994 -1.56048 D72 0.21386 -0.00130 0.00000 0.01759 0.01783 0.23169 D73 2.79978 -0.00029 0.00000 -0.00961 -0.00931 2.79047 D74 1.99025 -0.00089 0.00000 -0.02026 -0.02004 1.97020 D75 -2.53855 -0.00067 0.00000 0.01786 0.01773 -2.52081 D76 0.04738 0.00034 0.00000 -0.00934 -0.00941 0.03797 D77 -1.29942 -0.00034 0.00000 -0.00363 -0.00358 -1.30299 D78 1.84712 -0.00010 0.00000 0.01295 0.01274 1.85986 D79 0.29117 0.00031 0.00000 0.00539 0.00512 0.29630 D80 -2.84547 0.00056 0.00000 0.02197 0.02144 -2.82403 D81 3.07700 0.00014 0.00000 0.00116 0.00145 3.07844 D82 -0.05965 0.00039 0.00000 0.01774 0.01776 -0.04188 D83 1.15364 0.00029 0.00000 -0.02222 -0.02190 1.13174 D84 -2.00906 0.00058 0.00000 -0.01019 -0.00997 -2.01903 D85 3.14121 -0.00079 0.00000 -0.01272 -0.01283 3.12838 D86 -0.02149 -0.00050 0.00000 -0.00069 -0.00091 -0.02240 D87 -0.50951 0.00083 0.00000 -0.03627 -0.03636 -0.54588 D88 2.61097 0.00112 0.00000 -0.02424 -0.02444 2.58654 D89 0.04578 -0.00068 0.00000 -0.01827 -0.01835 0.02743 D90 -3.09200 -0.00047 0.00000 -0.00539 -0.00531 -3.09731 D91 -0.01576 0.00071 0.00000 0.01180 0.01202 -0.00374 D92 3.10904 0.00093 0.00000 0.02138 0.02151 3.13055 Item Value Threshold Converged? Maximum Force 0.024101 0.000450 NO RMS Force 0.002792 0.000300 NO Maximum Displacement 0.227417 0.001800 NO RMS Displacement 0.042128 0.001200 NO Predicted change in Energy=-3.570518D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636993 0.060034 0.042881 2 1 0 -2.140036 0.610179 -0.766729 3 6 0 -1.569029 -1.334667 0.007903 4 1 0 -2.028855 -1.897244 -0.818246 5 6 0 -1.243706 0.717044 1.208159 6 1 0 -1.485171 1.785405 1.333149 7 6 0 -1.098096 -1.988048 1.148729 8 1 0 -1.162457 -3.084420 1.243544 9 6 0 -0.134717 0.175071 2.033607 10 1 0 0.825306 0.624709 1.656067 11 1 0 -0.233233 0.509021 3.099230 12 6 0 -0.039300 -1.342829 1.973869 13 1 0 -0.045312 -1.784467 3.003916 14 1 0 0.948970 -1.609663 1.503690 15 6 0 -2.780982 -0.099116 2.560176 16 1 0 -2.297192 0.450693 3.371975 17 6 0 -2.776346 -1.489694 2.346422 18 1 0 -2.460158 -2.251288 3.066440 19 8 0 -4.461939 1.568267 1.754465 20 8 0 -4.394641 -2.793455 0.946285 21 8 0 -4.622969 -0.587843 1.175276 22 6 0 -3.962342 0.458500 1.851397 23 6 0 -3.938304 -1.781630 1.452000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100537 0.000000 3 C 1.396794 2.169915 0.000000 4 H 2.173944 2.510416 1.100206 0.000000 5 C 1.394349 2.171407 2.399160 3.399600 0.000000 6 H 2.159802 2.493891 3.390893 4.299534 1.102416 7 C 2.389131 3.391962 1.396485 2.177969 2.709660 8 H 3.399172 4.318209 2.180309 2.531997 3.802497 9 C 2.496609 3.471672 2.905174 4.001914 1.484909 10 H 2.997356 3.829282 3.505487 4.541883 2.118952 11 H 3.393140 4.311817 3.839250 4.935685 2.154177 12 C 2.872170 3.967141 2.491016 3.472983 2.505989 13 H 3.834496 4.933555 3.391184 4.307677 3.304308 14 H 3.407206 4.429950 2.941653 3.787021 3.210722 15 C 2.769623 3.461533 3.083750 3.900345 2.203925 16 H 3.416335 4.144757 3.877462 4.810693 2.421338 17 C 3.001013 3.808683 2.636346 3.277188 2.917930 18 H 3.893805 4.794127 3.314959 3.924558 3.707284 19 O 3.631061 3.558874 4.454933 4.954645 3.373433 20 O 4.069786 4.427459 3.315525 3.084430 4.724465 21 O 3.258545 3.372180 3.353663 3.523931 3.622600 22 C 2.972667 3.193492 3.513099 4.051530 2.805634 23 C 3.267013 3.725222 2.810455 2.968734 3.682891 6 7 8 9 10 6 H 0.000000 7 C 3.797734 0.000000 8 H 4.881329 1.102345 0.000000 9 C 2.215297 2.527883 3.507810 0.000000 10 H 2.605724 3.283803 4.228359 1.125324 0.000000 11 H 2.513075 3.284477 4.149680 1.121062 1.793491 12 C 3.505269 1.489366 2.197270 1.522069 2.172498 13 H 4.196265 2.142783 2.456990 2.188443 2.894616 14 H 4.180982 2.111789 2.588573 2.154174 2.242973 15 C 2.595407 2.896956 3.642140 2.712042 3.787697 16 H 2.568588 3.511141 4.279587 2.558026 3.567158 17 C 3.663348 2.121167 2.522723 3.138072 4.233106 18 H 4.499975 2.366881 2.387695 3.515912 4.588549 19 O 3.014266 4.932518 5.726702 4.554532 5.371679 20 O 5.438808 3.399541 3.258840 5.304844 6.279768 21 O 3.937385 3.792890 4.267635 4.632837 5.602245 22 C 2.857557 3.831872 4.556438 3.842427 4.794513 23 C 4.330788 2.863802 3.073441 4.316737 5.340795 11 12 13 14 15 11 H 0.000000 12 C 2.175637 0.000000 13 H 2.303147 1.120749 0.000000 14 H 2.903821 1.126475 1.808268 0.000000 15 C 2.674216 3.067149 3.243641 4.160584 0.000000 16 H 2.082719 3.204606 3.194115 4.274708 1.093325 17 C 3.320994 2.766186 2.824489 3.821331 1.406918 18 H 3.546769 2.807057 2.460349 3.804738 2.234071 19 O 4.562055 5.299279 5.684061 6.280132 2.500990 20 O 5.732263 4.704173 4.916154 5.501477 3.531006 21 O 4.916756 4.713574 5.072552 5.674371 2.355784 22 C 3.932670 4.318570 4.658576 5.340336 1.486242 23 C 4.657037 3.958172 4.190923 4.890572 2.323424 16 17 18 19 20 16 H 0.000000 17 C 2.246430 0.000000 18 H 2.724079 1.094726 0.000000 19 O 2.924284 3.541576 4.507482 0.000000 20 O 4.561553 2.505805 2.920826 4.436474 0.000000 21 O 3.363522 2.365362 3.319834 2.238348 2.229192 22 C 2.254982 2.333902 3.328038 1.220891 3.403135 23 C 3.370878 1.495113 2.238729 3.404040 1.219747 21 22 23 21 O 0.000000 22 C 1.410107 0.000000 23 C 1.403735 2.275583 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 0.803010 -0.456993 1.520061 2 1 0 0.274970 -0.841789 2.405661 3 6 0 0.899969 0.919404 1.302888 4 1 0 0.438473 1.630858 2.003823 5 6 0 1.201642 -1.321733 0.501470 6 1 0 0.939673 -2.390536 0.567444 7 6 0 1.403626 1.346083 0.072260 8 1 0 1.364141 2.407941 -0.221103 9 6 0 2.335498 -0.958663 -0.385946 10 1 0 3.279331 -1.349265 0.086245 11 1 0 2.247702 -1.478888 -1.375107 12 6 0 2.462103 0.542871 -0.600562 13 1 0 2.482646 0.790009 -1.693530 14 1 0 3.447834 0.873026 -0.166653 15 6 0 -0.295201 -0.737554 -1.006999 16 1 0 0.190282 -1.434274 -1.695655 17 6 0 -0.264615 0.668407 -1.048933 18 1 0 0.079630 1.280711 -1.888578 19 8 0 -2.024374 -2.200493 0.053530 20 8 0 -1.877999 2.233563 0.058467 21 8 0 -2.149241 0.027493 0.228703 22 6 0 -1.499787 -1.135913 -0.232921 23 6 0 -1.434871 1.138706 -0.246010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2612890 0.8586069 0.6508948 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 468.8202807551 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.003912 -0.001412 -0.003505 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.495634855181E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-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 0.000023406 0.001964484 0.001261036 2 1 -0.000311313 0.000042521 0.000071194 3 6 0.000637054 0.000080647 0.001317778 4 1 0.000395549 -0.000119373 -0.000167279 5 6 -0.003538649 0.001184513 -0.003677027 6 1 0.000643501 0.000039185 0.000898888 7 6 -0.001393412 0.000104600 -0.002132210 8 1 -0.001037834 -0.000280985 -0.002033169 9 6 0.000981430 -0.001615044 0.001434272 10 1 0.000646591 -0.000164678 -0.000709555 11 1 0.000098747 0.000822512 0.000928585 12 6 0.002065133 -0.000471538 -0.000294411 13 1 0.000050101 0.001224838 0.001019333 14 1 0.000659822 -0.001639018 0.001029786 15 6 0.002920488 0.004005988 -0.004289721 16 1 -0.003314126 -0.001805254 0.000848627 17 6 -0.002331702 -0.001993190 0.004534298 18 1 0.002289447 0.000672067 -0.000021203 19 8 0.000341733 -0.000788535 -0.000843661 20 8 -0.000825635 -0.002395359 -0.000637711 21 8 -0.001762918 0.002546814 -0.000399935 22 6 0.001573013 0.000276626 0.001249741 23 6 0.001189574 -0.001691822 0.000612345 ------------------------------------------------------------------- Cartesian Forces: Max 0.004534298 RMS 0.001651452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002868114 RMS 0.000673226 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07278 -0.00167 0.00356 0.00657 0.00752 Eigenvalues --- 0.01104 0.01206 0.01234 0.01555 0.01790 Eigenvalues --- 0.01824 0.02145 0.02279 0.02442 0.02950 Eigenvalues --- 0.03284 0.03289 0.03701 0.03759 0.03852 Eigenvalues --- 0.03899 0.04160 0.04273 0.04687 0.05239 Eigenvalues --- 0.05358 0.05897 0.06658 0.06999 0.07465 Eigenvalues --- 0.08010 0.08919 0.10370 0.10638 0.10816 Eigenvalues --- 0.11387 0.12340 0.14216 0.15475 0.21125 Eigenvalues --- 0.24752 0.26698 0.28427 0.29550 0.29946 Eigenvalues --- 0.30968 0.32708 0.34923 0.37706 0.38408 Eigenvalues --- 0.38515 0.39253 0.40110 0.40403 0.40923 Eigenvalues --- 0.41567 0.43184 0.44608 0.44683 0.49047 Eigenvalues --- 0.56294 0.95804 0.966011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 D12 R5 1 0.56307 0.48537 -0.16382 0.15473 -0.15428 R3 R2 D75 D35 D15 1 -0.15131 0.14718 -0.13036 -0.13024 0.12909 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00032 0.00057 0.00021 -0.07278 2 R2 -0.04957 0.14718 -0.00077 -0.00167 3 R3 0.05324 -0.15131 0.00324 0.00356 4 R4 -0.00031 0.00213 0.00021 0.00657 5 R5 0.05397 -0.15428 -0.00063 0.00752 6 R6 -0.00034 0.00279 0.00069 0.01104 7 R7 -0.00121 -0.01018 0.00144 0.01206 8 R8 -0.35528 0.48537 0.00092 0.01234 9 R9 -0.00033 -0.00362 0.00044 0.01555 10 R10 -0.00003 -0.02567 -0.00151 0.01790 11 R11 -0.26907 0.56307 -0.00024 0.01824 12 R12 -0.00057 0.00172 -0.00024 0.02145 13 R13 0.01018 -0.00164 -0.00070 0.02279 14 R14 0.00592 0.01159 -0.00015 0.02442 15 R15 0.21990 0.05521 0.00054 0.02950 16 R16 -0.00053 0.00066 0.00037 0.03284 17 R17 -0.00058 0.00332 -0.00006 0.03289 18 R18 -0.01473 0.00628 0.00014 0.03701 19 R19 0.04796 -0.16382 0.00065 0.03759 20 R20 -0.00317 0.01890 -0.00007 0.03852 21 R21 -0.00026 -0.01103 -0.00024 0.03899 22 R22 0.00283 0.00606 -0.00018 0.04160 23 R23 0.00039 -0.00066 0.00095 0.04273 24 R24 0.00040 -0.00266 0.00105 0.04687 25 R25 0.00210 0.01260 0.00099 0.05239 26 R26 -0.00068 0.01324 0.00019 0.05358 27 A1 0.01042 -0.03670 -0.00033 0.05897 28 A2 0.01090 0.03000 0.00036 0.06658 29 A3 -0.02068 0.00909 -0.00011 0.06999 30 A4 0.01157 -0.04621 0.00163 0.07465 31 A5 -0.02015 0.03035 -0.00113 0.08010 32 A6 0.00956 0.02070 0.00043 0.08919 33 A7 -0.01006 0.02902 0.00056 0.10370 34 A8 -0.03080 0.02331 -0.00045 0.10638 35 A9 0.06073 -0.04799 0.00054 0.10816 36 A10 -0.00775 -0.01305 -0.00056 0.11387 37 A11 -0.00720 -0.01122 -0.00047 0.12340 38 A12 0.07775 -0.04816 0.00005 0.14216 39 A13 -0.01145 0.01475 0.00068 0.15475 40 A14 -0.03849 0.04022 -0.00126 0.21125 41 A15 0.09405 -0.08010 0.00168 0.24752 42 A16 -0.00802 0.00853 0.00342 0.26698 43 A17 0.02469 -0.01697 0.00071 0.28427 44 A18 0.01749 -0.05356 0.00119 0.29550 45 A19 0.03084 -0.02358 0.00121 0.29946 46 A20 -0.02115 -0.00690 0.00175 0.30968 47 A21 -0.02967 0.03013 -0.00208 0.32708 48 A22 -0.01152 0.01833 -0.00024 0.34923 49 A23 -0.01172 -0.02724 -0.00116 0.37706 50 A24 0.04385 0.00741 -0.00034 0.38408 51 A25 -0.09172 0.07182 -0.00008 0.38515 52 A26 -0.00775 0.00793 0.00008 0.39253 53 A27 0.01080 -0.00111 0.00015 0.40110 54 A28 -0.00682 -0.00200 -0.00010 0.40403 55 A29 0.00272 0.01190 -0.00023 0.40923 56 A30 0.00108 -0.01492 -0.00010 0.41567 57 A31 -0.00022 -0.00334 0.00079 0.43184 58 A32 0.08259 -0.07036 0.00051 0.44608 59 A33 0.02786 -0.00747 0.00139 0.44683 60 A34 0.04112 -0.02041 -0.00032 0.49047 61 A35 -0.04422 0.02878 0.00270 0.56294 62 A36 -0.02118 -0.00407 0.00311 0.95804 63 A37 0.00380 0.01507 -0.00012 0.96601 64 A38 -0.06618 0.04295 0.000001000.00000 65 A39 -0.01023 -0.00866 0.000001000.00000 66 A40 0.09552 -0.09505 0.000001000.00000 67 A41 0.05903 -0.04285 0.000001000.00000 68 A42 -0.03474 0.03837 0.000001000.00000 69 A43 -0.01763 0.03883 0.000001000.00000 70 A44 -0.03330 0.00866 0.000001000.00000 71 A45 0.00433 -0.01963 0.000001000.00000 72 A46 -0.00119 0.00146 0.000001000.00000 73 A47 0.00064 -0.01223 0.000001000.00000 74 A48 0.00056 0.01087 0.000001000.00000 75 A49 -0.00616 0.01101 0.000001000.00000 76 A50 0.01131 -0.02233 0.000001000.00000 77 A51 -0.00511 0.01126 0.000001000.00000 78 D1 0.06008 -0.02603 0.000001000.00000 79 D2 0.05303 -0.05869 0.000001000.00000 80 D3 0.06538 -0.00719 0.000001000.00000 81 D4 0.05833 -0.03985 0.000001000.00000 82 D5 -0.02107 0.01649 0.000001000.00000 83 D6 0.12642 -0.09862 0.000001000.00000 84 D7 0.00479 -0.01793 0.000001000.00000 85 D8 -0.02633 0.00429 0.000001000.00000 86 D9 0.12117 -0.11082 0.000001000.00000 87 D10 -0.00046 -0.03013 0.000001000.00000 88 D11 -0.00578 -0.01462 0.000001000.00000 89 D12 -0.16046 0.15473 0.000001000.00000 90 D13 -0.09233 0.05319 0.000001000.00000 91 D14 -0.01307 -0.04026 0.000001000.00000 92 D15 -0.16775 0.12909 0.000001000.00000 93 D16 -0.09962 0.02755 0.000001000.00000 94 D17 -0.19358 0.09326 0.000001000.00000 95 D18 -0.20103 0.09800 0.000001000.00000 96 D19 -0.18142 0.12465 0.000001000.00000 97 D20 -0.04904 -0.02790 0.000001000.00000 98 D21 -0.05649 -0.02316 0.000001000.00000 99 D22 -0.03688 0.00349 0.000001000.00000 100 D23 -0.08073 0.01190 0.000001000.00000 101 D24 -0.08819 0.01665 0.000001000.00000 102 D25 -0.06857 0.04329 0.000001000.00000 103 D26 0.01730 0.00130 0.000001000.00000 104 D27 0.03201 -0.00468 0.000001000.00000 105 D28 0.00712 -0.01189 0.000001000.00000 106 D29 0.02009 0.01678 0.000001000.00000 107 D30 0.03480 0.01079 0.000001000.00000 108 D31 0.00991 0.00358 0.000001000.00000 109 D32 0.02526 -0.00651 0.000001000.00000 110 D33 0.03997 -0.01249 0.000001000.00000 111 D34 0.01508 -0.01970 0.000001000.00000 112 D35 0.08837 -0.13024 0.000001000.00000 113 D36 0.09478 -0.10941 0.000001000.00000 114 D37 0.09632 -0.11499 0.000001000.00000 115 D38 -0.05773 0.03034 0.000001000.00000 116 D39 -0.05132 0.05118 0.000001000.00000 117 D40 -0.04978 0.04560 0.000001000.00000 118 D41 -0.02277 -0.01434 0.000001000.00000 119 D42 -0.01637 0.00650 0.000001000.00000 120 D43 -0.01483 0.00092 0.000001000.00000 121 D44 0.06246 -0.02216 0.000001000.00000 122 D45 0.06303 -0.02236 0.000001000.00000 123 D46 0.06600 -0.00176 0.000001000.00000 124 D47 0.04890 -0.01651 0.000001000.00000 125 D48 0.04947 -0.01671 0.000001000.00000 126 D49 0.05244 0.00389 0.000001000.00000 127 D50 0.04722 -0.00877 0.000001000.00000 128 D51 0.04779 -0.00897 0.000001000.00000 129 D52 0.05076 0.01163 0.000001000.00000 130 D53 0.01925 0.05861 0.000001000.00000 131 D54 0.03848 0.03755 0.000001000.00000 132 D55 0.04080 0.01948 0.000001000.00000 133 D56 0.07247 -0.00793 0.000001000.00000 134 D57 0.06179 -0.02210 0.000001000.00000 135 D58 0.05990 -0.01584 0.000001000.00000 136 D59 0.06081 0.02112 0.000001000.00000 137 D60 0.05013 0.00696 0.000001000.00000 138 D61 0.04823 0.01321 0.000001000.00000 139 D62 0.05655 0.01044 0.000001000.00000 140 D63 0.04587 -0.00372 0.000001000.00000 141 D64 0.04398 0.00253 0.000001000.00000 142 D65 -0.11565 0.02075 0.000001000.00000 143 D66 0.13379 -0.03718 0.000001000.00000 144 D67 -0.05533 0.08865 0.000001000.00000 145 D68 -0.04084 0.00448 0.000001000.00000 146 D69 0.06083 -0.11026 0.000001000.00000 147 D70 -0.09554 0.03897 0.000001000.00000 148 D71 -0.15507 0.09204 0.000001000.00000 149 D72 -0.05339 -0.02269 0.000001000.00000 150 D73 -0.20977 0.12654 0.000001000.00000 151 D74 0.01693 -0.01562 0.000001000.00000 152 D75 0.11861 -0.13036 0.000001000.00000 153 D76 -0.03777 0.01887 0.000001000.00000 154 D77 0.10691 -0.00509 0.000001000.00000 155 D78 0.10649 -0.01134 0.000001000.00000 156 D79 0.22612 -0.10088 0.000001000.00000 157 D80 0.22570 -0.10713 0.000001000.00000 158 D81 0.06055 0.00702 0.000001000.00000 159 D82 0.06013 0.00077 0.000001000.00000 160 D83 -0.01046 -0.01219 0.000001000.00000 161 D84 -0.00345 -0.01974 0.000001000.00000 162 D85 -0.00343 -0.02495 0.000001000.00000 163 D86 0.00358 -0.03250 0.000001000.00000 164 D87 -0.14739 0.12217 0.000001000.00000 165 D88 -0.14038 0.11462 0.000001000.00000 166 D89 -0.05742 -0.02208 0.000001000.00000 167 D90 -0.05773 -0.02697 0.000001000.00000 168 D91 0.03437 0.03237 0.000001000.00000 169 D92 0.03992 0.02641 0.000001000.00000 RFO step: Lambda0=5.965735801D-07 Lambda=-2.84463742D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09053727 RMS(Int)= 0.00395473 Iteration 2 RMS(Cart)= 0.00529766 RMS(Int)= 0.00129468 Iteration 3 RMS(Cart)= 0.00001175 RMS(Int)= 0.00129465 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07971 0.00011 0.00000 0.00114 0.00114 2.08086 R2 2.63956 0.00136 0.00000 0.00893 0.00947 2.64903 R3 2.63494 -0.00166 0.00000 -0.01820 -0.01800 2.61694 R4 2.07909 0.00002 0.00000 0.00114 0.00114 2.08023 R5 2.63897 -0.00033 0.00000 -0.00455 -0.00423 2.63475 R6 2.08327 0.00000 0.00000 -0.00055 -0.00055 2.08272 R7 2.80607 0.00287 0.00000 0.00750 0.00698 2.81305 R8 4.16481 -0.00046 0.00000 -0.03328 -0.03473 4.13009 R9 2.08313 0.00017 0.00000 0.00050 0.00050 2.08363 R10 2.81449 0.00234 0.00000 0.00433 0.00457 2.81906 R11 4.00842 0.00053 0.00000 0.05567 0.05516 4.06359 R12 2.12655 0.00072 0.00000 0.00138 0.00138 2.12794 R13 2.11850 0.00108 0.00000 0.00600 0.00696 2.12546 R14 2.87629 0.00055 0.00000 0.00307 0.00370 2.88000 R15 3.93577 0.00054 0.00000 -0.02649 -0.02503 3.91073 R16 2.11791 0.00045 0.00000 0.00178 0.00178 2.11969 R17 2.12873 0.00054 0.00000 0.00100 0.00100 2.12973 R18 2.06609 -0.00138 0.00000 -0.00374 -0.00395 2.06213 R19 2.65869 0.00156 0.00000 0.00240 0.00144 2.66013 R20 2.80859 -0.00115 0.00000 -0.00348 -0.00330 2.80529 R21 2.06873 0.00018 0.00000 -0.00271 -0.00271 2.06602 R22 2.82535 0.00084 0.00000 -0.00575 -0.00580 2.81955 R23 2.30715 -0.00079 0.00000 -0.00294 -0.00294 2.30421 R24 2.30499 0.00256 0.00000 0.00229 0.00229 2.30728 R25 2.66472 0.00056 0.00000 -0.03149 -0.03160 2.63312 R26 2.65267 0.00272 0.00000 0.00812 0.00788 2.66055 A1 2.09781 0.00008 0.00000 0.00053 0.00070 2.09851 A2 2.10386 0.00000 0.00000 0.00646 0.00686 2.11072 A3 2.06882 -0.00008 0.00000 -0.00693 -0.00770 2.06113 A4 2.10487 -0.00023 0.00000 -0.00718 -0.00714 2.09773 A5 2.05231 0.00061 0.00000 0.01338 0.01281 2.06513 A6 2.11196 -0.00039 0.00000 -0.00477 -0.00447 2.10749 A7 2.08244 0.00039 0.00000 0.01912 0.01896 2.10140 A8 2.09814 -0.00013 0.00000 0.00457 0.00464 2.10278 A9 1.71271 0.00020 0.00000 -0.01094 -0.01041 1.70230 A10 2.04235 -0.00023 0.00000 -0.01805 -0.01779 2.02456 A11 1.70777 0.00008 0.00000 -0.00072 0.00069 1.70847 A12 1.61557 -0.00040 0.00000 -0.00452 -0.00737 1.60820 A13 2.11287 -0.00026 0.00000 -0.02642 -0.02665 2.08622 A14 2.08247 0.00001 0.00000 -0.00423 -0.00383 2.07864 A15 1.65543 0.00012 0.00000 0.03444 0.03470 1.69013 A16 2.00945 0.00027 0.00000 0.02915 0.02940 2.03885 A17 1.71016 -0.00022 0.00000 -0.00650 -0.00430 1.70586 A18 1.71920 0.00003 0.00000 -0.02675 -0.02945 1.68975 A19 1.88053 -0.00009 0.00000 0.00506 0.00523 1.88576 A20 1.93269 -0.00048 0.00000 -0.02969 -0.03002 1.90267 A21 1.97033 0.00055 0.00000 0.02547 0.02440 1.99473 A22 1.84923 0.00036 0.00000 0.00265 0.00319 1.85242 A23 1.90903 -0.00040 0.00000 0.00154 0.00151 1.91054 A24 1.91759 0.00003 0.00000 -0.00587 -0.00534 1.91225 A25 1.77545 -0.00033 0.00000 0.06980 0.06695 1.84239 A26 1.99238 -0.00093 0.00000 -0.02500 -0.02668 1.96570 A27 1.91204 0.00101 0.00000 0.03440 0.03422 1.94626 A28 1.86484 0.00018 0.00000 -0.00408 -0.00295 1.86189 A29 1.93539 -0.00058 0.00000 -0.02457 -0.02362 1.91177 A30 1.88347 0.00086 0.00000 0.03566 0.03616 1.91964 A31 1.87023 -0.00050 0.00000 -0.01542 -0.01554 1.85468 A32 1.53141 0.00046 0.00000 0.01794 0.01839 1.54980 A33 1.84473 0.00059 0.00000 0.02690 0.02359 1.86832 A34 1.69405 -0.00051 0.00000 0.04130 0.04370 1.73774 A35 2.22482 -0.00047 0.00000 -0.03451 -0.03558 2.18925 A36 2.11431 0.00000 0.00000 0.01286 0.01083 2.12514 A37 1.87653 0.00023 0.00000 -0.01049 -0.01095 1.86558 A38 1.93409 0.00041 0.00000 -0.09248 -0.09763 1.83646 A39 1.89717 -0.00056 0.00000 -0.00572 -0.01132 1.88584 A40 1.55020 0.00017 0.00000 -0.00649 -0.00404 1.54616 A41 1.80414 -0.00029 0.00000 -0.06310 -0.06055 1.74359 A42 2.20017 0.00018 0.00000 0.00132 0.00021 2.20038 A43 1.85597 0.00015 0.00000 0.00704 0.00736 1.86332 A44 2.07384 0.00004 0.00000 0.03386 0.03233 2.10617 A45 1.88391 -0.00010 0.00000 0.00499 0.00471 1.88862 A46 2.35204 0.00035 0.00000 0.01267 0.01256 2.36460 A47 1.89933 0.00058 0.00000 0.01026 0.01044 1.90976 A48 2.03165 -0.00092 0.00000 -0.02278 -0.02288 2.00877 A49 2.34727 -0.00007 0.00000 0.00733 0.00740 2.35466 A50 1.90809 -0.00085 0.00000 -0.01059 -0.01075 1.89734 A51 2.02780 0.00092 0.00000 0.00332 0.00338 2.03118 D1 -0.01605 0.00003 0.00000 -0.00166 -0.00167 -0.01771 D2 -2.98013 0.00015 0.00000 -0.01022 -0.00900 -2.98913 D3 2.95600 0.00004 0.00000 -0.00063 -0.00189 2.95411 D4 -0.00808 0.00016 0.00000 -0.00919 -0.00923 -0.01731 D5 0.05159 -0.00021 0.00000 -0.01725 -0.01704 0.03455 D6 -2.71332 -0.00026 0.00000 -0.03032 -0.03138 -2.74470 D7 1.86313 0.00012 0.00000 -0.01937 -0.01736 1.84577 D8 -2.91985 -0.00022 0.00000 -0.01768 -0.01618 -2.93603 D9 0.59842 -0.00027 0.00000 -0.03075 -0.03052 0.56790 D10 -1.10832 0.00011 0.00000 -0.01979 -0.01650 -1.12482 D11 2.97854 -0.00047 0.00000 -0.01462 -0.01606 2.96248 D12 -0.59814 -0.00035 0.00000 -0.01137 -0.01163 -0.60976 D13 1.19225 -0.00024 0.00000 -0.02299 -0.02627 1.16598 D14 0.01522 -0.00037 0.00000 -0.02297 -0.02317 -0.00795 D15 2.72173 -0.00025 0.00000 -0.01972 -0.01873 2.70299 D16 -1.77107 -0.00013 0.00000 -0.03135 -0.03337 -1.80445 D17 1.56488 -0.00014 0.00000 0.09503 0.09577 1.66065 D18 -2.70333 -0.00002 0.00000 0.08521 0.08662 -2.61671 D19 -0.54496 0.00007 0.00000 0.07371 0.07437 -0.47058 D20 -1.20842 -0.00032 0.00000 0.07459 0.07455 -1.13387 D21 0.80656 -0.00019 0.00000 0.06477 0.06540 0.87196 D22 2.96493 -0.00011 0.00000 0.05327 0.05315 3.01808 D23 -2.95641 -0.00017 0.00000 0.08025 0.07986 -2.87655 D24 -0.94144 -0.00005 0.00000 0.07044 0.07071 -0.87073 D25 1.21693 0.00004 0.00000 0.05894 0.05846 1.27540 D26 3.08983 -0.00008 0.00000 0.10543 0.10515 -3.08820 D27 0.84855 0.00017 0.00000 0.13125 0.13200 0.98055 D28 -1.07966 -0.00004 0.00000 0.12176 0.12131 -0.95835 D29 -1.07693 0.00040 0.00000 0.12243 0.12245 -0.95448 D30 2.96497 0.00064 0.00000 0.14825 0.14930 3.11427 D31 1.03677 0.00044 0.00000 0.13875 0.13861 1.17537 D32 0.97772 0.00011 0.00000 0.10317 0.10315 1.08088 D33 -1.26356 0.00035 0.00000 0.12899 0.13000 -1.13356 D34 3.09142 0.00015 0.00000 0.11949 0.11931 -3.07246 D35 0.60130 -0.00017 0.00000 0.05388 0.05339 0.65469 D36 2.78344 -0.00083 0.00000 0.02998 0.02885 2.81229 D37 -1.47935 -0.00081 0.00000 0.02709 0.02638 -1.45297 D38 -2.95052 -0.00018 0.00000 0.04406 0.04445 -2.90607 D39 -0.76839 -0.00084 0.00000 0.02015 0.01991 -0.74847 D40 1.25201 -0.00082 0.00000 0.01727 0.01744 1.26945 D41 -1.15250 -0.00034 0.00000 0.03051 0.03123 -1.12127 D42 1.02964 -0.00100 0.00000 0.00660 0.00668 1.03633 D43 3.05004 -0.00098 0.00000 0.00372 0.00421 3.05425 D44 -1.17195 0.00099 0.00000 0.15160 0.15078 -1.02117 D45 2.87856 0.00086 0.00000 0.15421 0.15477 3.03333 D46 0.79483 0.00080 0.00000 0.12785 0.12818 0.92301 D47 2.97624 0.00128 0.00000 0.17240 0.17129 -3.13565 D48 0.74356 0.00114 0.00000 0.17501 0.17529 0.91885 D49 -1.34016 0.00109 0.00000 0.14865 0.14869 -1.19147 D50 0.93350 0.00104 0.00000 0.14997 0.14852 1.08202 D51 -1.29918 0.00091 0.00000 0.15257 0.15251 -1.14666 D52 2.90028 0.00085 0.00000 0.12621 0.12592 3.02620 D53 0.64989 0.00012 0.00000 -0.09618 -0.09679 0.55310 D54 2.68430 -0.00002 0.00000 -0.10379 -0.10392 2.58038 D55 -1.53850 -0.00027 0.00000 -0.10352 -0.10312 -1.64162 D56 -0.03823 -0.00002 0.00000 -0.08425 -0.08432 -0.12255 D57 -2.20793 -0.00019 0.00000 -0.09134 -0.09124 -2.29917 D58 2.03186 0.00023 0.00000 -0.08019 -0.08016 1.95170 D59 -2.13176 0.00001 0.00000 -0.10825 -0.10841 -2.24017 D60 1.98172 -0.00016 0.00000 -0.11534 -0.11532 1.86639 D61 -0.06167 0.00026 0.00000 -0.10419 -0.10425 -0.16592 D62 2.12845 -0.00021 0.00000 -0.10899 -0.11008 2.01837 D63 -0.04125 -0.00039 0.00000 -0.11608 -0.11699 -0.15825 D64 -2.08464 0.00003 0.00000 -0.10493 -0.10592 -2.19056 D65 0.24034 -0.00033 0.00000 0.15226 0.14987 0.39022 D66 1.28144 0.00057 0.00000 -0.05084 -0.05143 1.23001 D67 -2.29654 -0.00013 0.00000 -0.15175 -0.15073 -2.44726 D68 0.17493 -0.00019 0.00000 -0.15068 -0.15075 0.02418 D69 1.96709 -0.00033 0.00000 -0.16338 -0.16529 1.80180 D70 -1.75731 0.00032 0.00000 -0.07928 -0.08042 -1.83772 D71 -1.56048 -0.00109 0.00000 -0.18239 -0.17856 -1.73904 D72 0.23169 -0.00123 0.00000 -0.19510 -0.19310 0.03859 D73 2.79047 -0.00059 0.00000 -0.11099 -0.10823 2.68225 D74 1.97020 -0.00045 0.00000 -0.09823 -0.09690 1.87330 D75 -2.52081 -0.00059 0.00000 -0.11094 -0.11144 -2.63226 D76 0.03797 0.00006 0.00000 -0.02683 -0.02657 0.01140 D77 -1.30299 0.00047 0.00000 0.07561 0.07352 -1.22947 D78 1.85986 0.00051 0.00000 0.06696 0.06469 1.92455 D79 0.29630 0.00070 0.00000 0.12364 0.12440 0.42070 D80 -2.82403 0.00074 0.00000 0.11499 0.11557 -2.70847 D81 3.07844 -0.00003 0.00000 0.03364 0.03422 3.11266 D82 -0.04188 0.00001 0.00000 0.02499 0.02538 -0.01650 D83 1.13174 0.00047 0.00000 0.04291 0.04537 1.17711 D84 -2.01903 0.00059 0.00000 0.05091 0.05435 -1.96468 D85 3.12838 -0.00022 0.00000 0.01220 0.01048 3.13886 D86 -0.02240 -0.00010 0.00000 0.02019 0.01946 -0.00294 D87 -0.54588 0.00042 0.00000 0.07700 0.07767 -0.46820 D88 2.58654 0.00055 0.00000 0.08499 0.08665 2.67319 D89 0.02743 -0.00008 0.00000 -0.01180 -0.01279 0.01464 D90 -3.09731 -0.00006 0.00000 -0.01905 -0.02002 -3.11733 D91 -0.00374 0.00013 0.00000 -0.00472 -0.00368 -0.00742 D92 3.13055 0.00022 0.00000 0.00168 0.00346 3.13401 Item Value Threshold Converged? Maximum Force 0.002868 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.449475 0.001800 NO RMS Displacement 0.090518 0.001200 NO Predicted change in Energy=-2.613824D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.614805 0.133412 0.050427 2 1 0 -2.098040 0.716136 -0.749216 3 6 0 -1.589371 -1.266719 -0.013215 4 1 0 -2.067120 -1.791389 -0.854800 5 6 0 -1.206768 0.740290 1.226412 6 1 0 -1.390114 1.814283 1.392566 7 6 0 -1.135671 -1.971405 1.101012 8 1 0 -1.264358 -3.065735 1.141380 9 6 0 -0.144071 0.122225 2.065820 10 1 0 0.839467 0.594258 1.786823 11 1 0 -0.325309 0.390790 3.142891 12 6 0 -0.037877 -1.391868 1.928296 13 1 0 -0.000020 -1.859322 2.947237 14 1 0 0.929690 -1.665523 1.419311 15 6 0 -2.791442 -0.037395 2.515068 16 1 0 -2.379469 0.549984 3.337294 17 6 0 -2.752880 -1.441006 2.415300 18 1 0 -2.338724 -2.128034 3.158104 19 8 0 -4.504450 1.492469 1.516613 20 8 0 -4.355844 -2.907129 1.162193 21 8 0 -4.618088 -0.686545 1.187360 22 6 0 -3.978416 0.417064 1.748067 23 6 0 -3.913820 -1.844279 1.569263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101142 0.000000 3 C 1.401807 2.175353 0.000000 4 H 2.174600 2.509938 1.100812 0.000000 5 C 1.384823 2.167499 2.389800 3.388369 0.000000 6 H 2.162672 2.508847 3.392418 4.302309 1.102127 7 C 2.400740 3.401820 1.394248 2.173753 2.715524 8 H 3.398165 4.309516 2.162216 2.500623 3.807410 9 C 2.494993 3.477809 2.887983 3.986233 1.488602 10 H 3.041529 3.882692 3.550018 4.595404 2.126609 11 H 3.360413 4.289163 3.782353 4.876201 2.138226 12 C 2.887831 3.982088 2.488425 3.467429 2.530819 13 H 3.869111 4.969752 3.411963 4.328163 3.342972 14 H 3.403595 4.420629 2.925208 3.764079 3.223290 15 C 2.736440 3.421134 3.057519 3.867447 2.185547 16 H 3.400256 4.099558 3.892374 4.811782 2.422245 17 C 3.060495 3.885388 2.698484 3.359552 2.926084 18 H 3.910991 4.838841 3.370557 4.036148 3.638686 19 O 3.513800 3.395214 4.295484 4.727357 3.394804 20 O 4.241958 4.677522 3.424310 3.248290 4.819177 21 O 3.314311 3.473972 3.309246 3.449426 3.697903 22 C 2.923884 3.140331 3.412444 3.912191 2.838772 23 C 3.391695 3.902323 2.870692 3.047815 3.758413 6 7 8 9 10 6 H 0.000000 7 C 3.805415 0.000000 8 H 4.888096 1.102609 0.000000 9 C 2.206571 2.509465 3.503244 0.000000 10 H 2.571951 3.309704 4.270624 1.126056 0.000000 11 H 2.494750 3.225821 4.103099 1.124747 1.799173 12 C 3.520647 1.491783 2.219307 1.524029 2.175878 13 H 4.224303 2.170441 2.512987 2.173517 2.841013 14 H 4.182255 2.112012 2.617572 2.183341 2.291248 15 C 2.579232 2.912306 3.659214 2.689958 3.756704 16 H 2.521754 3.592408 4.374807 2.607035 3.573160 17 C 3.674238 2.150358 2.545253 3.061326 4.176391 18 H 4.422539 2.388200 2.469964 3.327650 4.403656 19 O 3.133375 4.849724 5.605017 4.603489 5.425611 20 O 5.580355 3.353928 3.095621 5.266171 6.296121 21 O 4.088528 3.712890 4.112197 4.630619 5.637794 22 C 2.962753 3.768907 4.456912 3.858769 4.821296 23 C 4.448077 2.820200 2.948675 4.280737 5.346731 11 12 13 14 15 11 H 0.000000 12 C 2.176172 0.000000 13 H 2.281906 1.121689 0.000000 14 H 2.962123 1.127005 1.799021 0.000000 15 C 2.580565 3.124263 3.361283 4.206936 0.000000 16 H 2.069471 3.352480 3.408618 4.420144 1.091234 17 C 3.126974 2.758773 2.834816 3.821482 1.407681 18 H 3.224678 2.710768 2.363516 3.730931 2.233656 19 O 4.617759 5.332838 5.794055 6.285878 2.504355 20 O 5.571772 4.639803 4.822601 5.435491 3.537372 21 O 4.838668 4.693059 5.079284 5.638266 2.349647 22 C 3.910423 4.339650 4.737887 5.341793 1.484496 23 C 4.511014 3.918739 4.149321 4.849126 2.327898 16 17 18 19 20 16 H 0.000000 17 C 2.225658 0.000000 18 H 2.684316 1.093293 0.000000 19 O 2.952745 3.532834 4.526909 0.000000 20 O 4.537484 2.507845 2.942690 4.416352 0.000000 21 O 3.341053 2.357128 3.340243 2.206676 2.236158 22 C 2.258304 2.323696 3.339808 1.219335 3.396464 23 C 3.348531 1.492042 2.255185 3.389027 1.220960 21 22 23 21 O 0.000000 22 C 1.393387 0.000000 23 C 1.407904 2.269321 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 0.848642 -0.672141 1.462450 2 1 0 0.358625 -1.193399 2.299521 3 6 0 0.858349 0.728721 1.411890 4 1 0 0.361520 1.314578 2.200382 5 6 0 1.282063 -1.368005 0.346363 6 1 0 1.112717 -2.454053 0.265704 7 6 0 1.322663 1.345536 0.250909 8 1 0 1.183176 2.431342 0.119316 9 6 0 2.351709 -0.807942 -0.524341 10 1 0 3.335485 -1.244043 -0.192675 11 1 0 2.190811 -1.165522 -1.578525 12 6 0 2.439765 0.713468 -0.509347 13 1 0 2.489256 1.096726 -1.562367 14 1 0 3.396016 1.039081 -0.009646 15 6 0 -0.289548 -0.716671 -1.025650 16 1 0 0.141861 -1.364222 -1.790736 17 6 0 -0.267338 0.690759 -1.040293 18 1 0 0.151594 1.319785 -1.830300 19 8 0 -2.002399 -2.180133 0.068064 20 8 0 -1.905730 2.235158 0.064147 21 8 0 -2.144222 0.016976 0.216439 22 6 0 -1.483986 -1.121051 -0.242373 23 6 0 -1.446029 1.147945 -0.247919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2615278 0.8582422 0.6532382 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 468.9520081578 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999374 -0.034125 -0.001086 -0.009267 Ang= -4.05 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) = -0.503412554129E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-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 -0.002069734 -0.005017716 -0.004133075 2 1 -0.000074140 -0.000394478 0.000188293 3 6 -0.000243912 0.001364682 0.000882139 4 1 0.000044118 0.000127772 0.000181129 5 6 0.002409568 0.002240332 0.003636043 6 1 -0.000031872 0.000292525 -0.000276647 7 6 0.001530850 -0.000541694 -0.003403791 8 1 0.000373811 0.000143514 0.000716943 9 6 0.003697117 0.000454419 0.003473293 10 1 -0.000288907 -0.000849957 -0.000797017 11 1 0.002336972 -0.000219277 0.000084519 12 6 -0.002358316 0.001797732 -0.001240902 13 1 -0.001776168 -0.000830436 -0.000657301 14 1 0.000053636 0.001466106 0.000549647 15 6 0.000221845 -0.003450949 0.001741104 16 1 -0.001180513 0.001999813 0.000028672 17 6 -0.000948714 -0.000111526 0.000942073 18 1 0.000520382 0.000019343 -0.000487244 19 8 -0.000305982 0.008396546 0.000568404 20 8 0.000383823 0.001483803 0.000955209 21 8 -0.007217970 -0.013552846 -0.006224835 22 6 0.003505042 0.009032408 0.003347249 23 6 0.001419064 -0.003850119 -0.000073906 ------------------------------------------------------------------- Cartesian Forces: Max 0.013552846 RMS 0.003026152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015794357 RMS 0.001724129 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07302 0.00075 0.00197 0.00664 0.00759 Eigenvalues --- 0.01108 0.01219 0.01264 0.01563 0.01826 Eigenvalues --- 0.01834 0.02149 0.02288 0.02445 0.02979 Eigenvalues --- 0.03290 0.03300 0.03721 0.03792 0.03849 Eigenvalues --- 0.03912 0.04200 0.04288 0.04710 0.05283 Eigenvalues --- 0.05373 0.05906 0.06698 0.07017 0.07555 Eigenvalues --- 0.08094 0.09003 0.10424 0.10659 0.10829 Eigenvalues --- 0.11520 0.12378 0.14340 0.15492 0.21177 Eigenvalues --- 0.24853 0.26757 0.28575 0.29741 0.30067 Eigenvalues --- 0.31037 0.33066 0.35008 0.37769 0.38513 Eigenvalues --- 0.38660 0.39264 0.40111 0.40414 0.40926 Eigenvalues --- 0.41593 0.43250 0.44644 0.44733 0.49128 Eigenvalues --- 0.56395 0.95816 0.966991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 D12 1 0.56299 0.48611 -0.16286 -0.15680 0.15381 R3 R2 D75 D35 D15 1 -0.14950 0.14742 -0.13006 -0.12886 0.12756 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00061 0.00058 0.00129 -0.07302 2 R2 -0.05036 0.14742 0.00093 0.00075 3 R3 0.05311 -0.14950 0.00236 0.00197 4 R4 -0.00061 0.00216 0.00027 0.00664 5 R5 0.05385 -0.15680 0.00020 0.00759 6 R6 -0.00063 0.00279 -0.00017 0.01108 7 R7 0.00104 -0.01046 -0.00019 0.01219 8 R8 -0.35712 0.48611 -0.00069 0.01264 9 R9 -0.00064 -0.00359 -0.00041 0.01563 10 R10 -0.00102 -0.02284 -0.00023 0.01826 11 R11 -0.26883 0.56299 0.00106 0.01834 12 R12 -0.00111 0.00169 0.00012 0.02149 13 R13 0.00833 0.00118 0.00026 0.02288 14 R14 0.00778 0.01201 0.00029 0.02445 15 R15 0.22113 0.05152 -0.00073 0.02979 16 R16 -0.00102 0.00065 0.00052 0.03290 17 R17 -0.00112 0.00331 0.00105 0.03300 18 R18 -0.01425 0.00421 -0.00006 0.03721 19 R19 0.04821 -0.16286 -0.00164 0.03792 20 R20 -0.00185 0.01752 -0.00071 0.03849 21 R21 -0.00046 -0.01107 0.00064 0.03912 22 R22 0.00189 0.00767 0.00037 0.04200 23 R23 0.00077 -0.00072 -0.00059 0.04288 24 R24 0.00074 -0.00266 -0.00092 0.04710 25 R25 0.00426 0.01092 -0.00101 0.05283 26 R26 -0.00029 0.01387 -0.00059 0.05373 27 A1 0.01012 -0.03809 -0.00020 0.05906 28 A2 0.01016 0.02934 0.00023 0.06698 29 A3 -0.01981 0.01130 0.00053 0.07017 30 A4 0.01061 -0.04496 -0.00407 0.07555 31 A5 -0.01936 0.02819 0.00258 0.08094 32 A6 0.00966 0.02141 -0.00147 0.09003 33 A7 -0.01114 0.02811 0.00095 0.10424 34 A8 -0.02774 0.02080 0.00118 0.10659 35 A9 0.05786 -0.04604 -0.00023 0.10829 36 A10 -0.00714 -0.01174 0.00339 0.11520 37 A11 -0.00482 -0.01202 0.00079 0.12378 38 A12 0.07772 -0.04864 0.00277 0.14340 39 A13 -0.01266 0.01572 -0.00163 0.15492 40 A14 -0.03882 0.04086 -0.00117 0.21177 41 A15 0.09239 -0.08254 0.00363 0.24853 42 A16 -0.00697 0.00708 -0.00188 0.26757 43 A17 0.02818 -0.01725 0.00248 0.28575 44 A18 0.01715 -0.05082 -0.00737 0.29741 45 A19 0.02761 -0.02107 -0.00216 0.30067 46 A20 -0.01837 -0.00584 0.00162 0.31037 47 A21 -0.02629 0.02598 0.00093 0.33066 48 A22 -0.00995 0.01612 -0.00787 0.35008 49 A23 -0.00929 -0.02639 0.00605 0.37769 50 A24 0.03698 0.01035 0.00282 0.38513 51 A25 -0.09260 0.07682 0.00408 0.38660 52 A26 -0.00808 0.01086 0.00211 0.39264 53 A27 0.01082 0.00071 -0.00004 0.40111 54 A28 -0.00657 -0.00508 -0.00333 0.40414 55 A29 0.00214 0.00878 0.00130 0.40926 56 A30 0.00182 -0.01383 0.00379 0.41593 57 A31 0.00008 -0.00308 -0.00069 0.43250 58 A32 0.08586 -0.06880 0.00016 0.44644 59 A33 0.02579 -0.00780 0.00251 0.44733 60 A34 0.04250 -0.02197 -0.00584 0.49128 61 A35 -0.04715 0.02824 0.00628 0.56395 62 A36 -0.02947 0.00122 -0.00325 0.95816 63 A37 -0.00036 0.01936 0.01005 0.96699 64 A38 -0.05809 0.03660 0.000001000.00000 65 A39 -0.01240 -0.00731 0.000001000.00000 66 A40 0.09747 -0.09828 0.000001000.00000 67 A41 0.05512 -0.03803 0.000001000.00000 68 A42 -0.03244 0.03666 0.000001000.00000 69 A43 -0.01370 0.03426 0.000001000.00000 70 A44 -0.02689 0.00280 0.000001000.00000 71 A45 0.00410 -0.01989 0.000001000.00000 72 A46 -0.00273 0.00246 0.000001000.00000 73 A47 0.00176 -0.01389 0.000001000.00000 74 A48 0.00096 0.01150 0.000001000.00000 75 A49 -0.00600 0.00979 0.000001000.00000 76 A50 0.00931 -0.01974 0.000001000.00000 77 A51 -0.00331 0.00995 0.000001000.00000 78 D1 0.05858 -0.02457 0.000001000.00000 79 D2 0.05168 -0.05735 0.000001000.00000 80 D3 0.06264 -0.00483 0.000001000.00000 81 D4 0.05575 -0.03761 0.000001000.00000 82 D5 -0.02307 0.01814 0.000001000.00000 83 D6 0.12603 -0.09873 0.000001000.00000 84 D7 0.00489 -0.01764 0.000001000.00000 85 D8 -0.02713 0.00512 0.000001000.00000 86 D9 0.12196 -0.11176 0.000001000.00000 87 D10 0.00083 -0.03066 0.000001000.00000 88 D11 -0.00925 -0.01142 0.000001000.00000 89 D12 -0.16107 0.15381 0.000001000.00000 90 D13 -0.09545 0.05515 0.000001000.00000 91 D14 -0.01626 -0.03767 0.000001000.00000 92 D15 -0.16808 0.12756 0.000001000.00000 93 D16 -0.10246 0.02890 0.000001000.00000 94 D17 -0.18965 0.09421 0.000001000.00000 95 D18 -0.19625 0.09897 0.000001000.00000 96 D19 -0.18053 0.12629 0.000001000.00000 97 D20 -0.04628 -0.02534 0.000001000.00000 98 D21 -0.05288 -0.02059 0.000001000.00000 99 D22 -0.03716 0.00673 0.000001000.00000 100 D23 -0.07899 0.01395 0.000001000.00000 101 D24 -0.08559 0.01870 0.000001000.00000 102 D25 -0.06986 0.04602 0.000001000.00000 103 D26 0.01902 0.00499 0.000001000.00000 104 D27 0.03245 0.00177 0.000001000.00000 105 D28 0.00840 -0.00831 0.000001000.00000 106 D29 0.02058 0.01987 0.000001000.00000 107 D30 0.03401 0.01665 0.000001000.00000 108 D31 0.00996 0.00656 0.000001000.00000 109 D32 0.02629 -0.00184 0.000001000.00000 110 D33 0.03972 -0.00506 0.000001000.00000 111 D34 0.01568 -0.01514 0.000001000.00000 112 D35 0.09135 -0.12886 0.000001000.00000 113 D36 0.09636 -0.10861 0.000001000.00000 114 D37 0.09828 -0.11487 0.000001000.00000 115 D38 -0.05751 0.03376 0.000001000.00000 116 D39 -0.05251 0.05401 0.000001000.00000 117 D40 -0.05058 0.04775 0.000001000.00000 118 D41 -0.01757 -0.01195 0.000001000.00000 119 D42 -0.01257 0.00831 0.000001000.00000 120 D43 -0.01064 0.00204 0.000001000.00000 121 D44 0.06176 -0.01782 0.000001000.00000 122 D45 0.06107 -0.01700 0.000001000.00000 123 D46 0.06588 0.00158 0.000001000.00000 124 D47 0.04722 -0.01115 0.000001000.00000 125 D48 0.04653 -0.01032 0.000001000.00000 126 D49 0.05133 0.00825 0.000001000.00000 127 D50 0.04476 -0.00372 0.000001000.00000 128 D51 0.04407 -0.00289 0.000001000.00000 129 D52 0.04887 0.01569 0.000001000.00000 130 D53 0.02573 0.05422 0.000001000.00000 131 D54 0.04367 0.03525 0.000001000.00000 132 D55 0.04630 0.01843 0.000001000.00000 133 D56 0.06889 -0.00828 0.000001000.00000 134 D57 0.05902 -0.02364 0.000001000.00000 135 D58 0.05663 -0.01703 0.000001000.00000 136 D59 0.05813 0.02074 0.000001000.00000 137 D60 0.04827 0.00539 0.000001000.00000 138 D61 0.04587 0.01199 0.000001000.00000 139 D62 0.05442 0.01047 0.000001000.00000 140 D63 0.04456 -0.00488 0.000001000.00000 141 D64 0.04216 0.00172 0.000001000.00000 142 D65 -0.12367 0.03341 0.000001000.00000 143 D66 0.12252 -0.02988 0.000001000.00000 144 D67 -0.06400 0.09360 0.000001000.00000 145 D68 -0.04571 0.00862 0.000001000.00000 146 D69 0.05801 -0.11014 0.000001000.00000 147 D70 -0.09697 0.03985 0.000001000.00000 148 D71 -0.15694 0.09196 0.000001000.00000 149 D72 -0.05322 -0.02680 0.000001000.00000 150 D73 -0.20820 0.12319 0.000001000.00000 151 D74 0.01220 -0.01130 0.000001000.00000 152 D75 0.11592 -0.13006 0.000001000.00000 153 D76 -0.03906 0.01992 0.000001000.00000 154 D77 0.10617 -0.00326 0.000001000.00000 155 D78 0.10714 -0.01115 0.000001000.00000 156 D79 0.22940 -0.09922 0.000001000.00000 157 D80 0.23038 -0.10712 0.000001000.00000 158 D81 0.06162 0.00804 0.000001000.00000 159 D82 0.06260 0.00014 0.000001000.00000 160 D83 -0.00847 -0.01286 0.000001000.00000 161 D84 -0.00003 -0.02123 0.000001000.00000 162 D85 -0.00435 -0.02524 0.000001000.00000 163 D86 0.00409 -0.03360 0.000001000.00000 164 D87 -0.15141 0.12592 0.000001000.00000 165 D88 -0.14296 0.11756 0.000001000.00000 166 D89 -0.05997 -0.02186 0.000001000.00000 167 D90 -0.05918 -0.02794 0.000001000.00000 168 D91 0.03525 0.03373 0.000001000.00000 169 D92 0.04192 0.02712 0.000001000.00000 RFO step: Lambda0=2.280403119D-05 Lambda=-3.12049819D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04691205 RMS(Int)= 0.00197674 Iteration 2 RMS(Cart)= 0.00180129 RMS(Int)= 0.00053097 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00053096 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08086 -0.00031 0.00000 -0.00103 -0.00103 2.07983 R2 2.64903 -0.00203 0.00000 -0.01018 -0.00981 2.63922 R3 2.61694 0.00555 0.00000 0.02987 0.03011 2.64705 R4 2.08023 -0.00022 0.00000 -0.00066 -0.00066 2.07957 R5 2.63475 -0.00115 0.00000 -0.00533 -0.00523 2.62951 R6 2.08272 0.00025 0.00000 0.00088 0.00088 2.08359 R7 2.81305 0.00114 0.00000 0.00830 0.00895 2.82200 R8 4.13009 0.00060 0.00000 -0.08312 -0.08437 4.04571 R9 2.08363 -0.00016 0.00000 -0.00103 -0.00103 2.08260 R10 2.81906 -0.00093 0.00000 -0.00892 -0.00895 2.81011 R11 4.06359 0.00114 0.00000 0.04618 0.04602 4.10961 R12 2.12794 -0.00041 0.00000 -0.00112 -0.00112 2.12681 R13 2.12546 0.00002 0.00000 0.00126 0.00206 2.12752 R14 2.88000 -0.00171 0.00000 -0.00200 -0.00178 2.87822 R15 3.91073 0.00212 0.00000 0.22628 0.22671 4.13745 R16 2.11969 -0.00031 0.00000 0.00201 0.00201 2.12170 R17 2.12973 -0.00056 0.00000 -0.00053 -0.00053 2.12920 R18 2.06213 0.00141 0.00000 -0.00175 -0.00194 2.06020 R19 2.66013 0.00202 0.00000 -0.00423 -0.00467 2.65546 R20 2.80529 0.00327 0.00000 0.01786 0.01799 2.82328 R21 2.06602 -0.00015 0.00000 -0.00199 -0.00199 2.06404 R22 2.81955 0.00066 0.00000 -0.00895 -0.00898 2.81057 R23 2.30421 0.00743 0.00000 0.00443 0.00443 2.30864 R24 2.30728 -0.00175 0.00000 -0.00053 -0.00053 2.30674 R25 2.63312 0.01579 0.00000 0.05280 0.05272 2.68584 R26 2.66055 0.00185 0.00000 -0.00508 -0.00526 2.65529 A1 2.09851 -0.00022 0.00000 0.00162 0.00159 2.10010 A2 2.11072 0.00024 0.00000 -0.00880 -0.00876 2.10196 A3 2.06113 0.00004 0.00000 0.00672 0.00663 2.06775 A4 2.09773 0.00017 0.00000 0.00716 0.00715 2.10488 A5 2.06513 -0.00015 0.00000 -0.01041 -0.01060 2.05452 A6 2.10749 0.00006 0.00000 0.00432 0.00444 2.11193 A7 2.10140 0.00030 0.00000 -0.01610 -0.01612 2.08528 A8 2.10278 0.00007 0.00000 0.00392 0.00352 2.10630 A9 1.70230 -0.00077 0.00000 -0.01176 -0.01151 1.69079 A10 2.02456 -0.00024 0.00000 0.00037 0.00021 2.02477 A11 1.70847 -0.00002 0.00000 0.00763 0.00735 1.71582 A12 1.60820 0.00046 0.00000 0.03994 0.03947 1.64767 A13 2.08622 0.00021 0.00000 0.01575 0.01571 2.10193 A14 2.07864 0.00035 0.00000 0.00894 0.00864 2.08729 A15 1.69013 0.00050 0.00000 0.00760 0.00791 1.69804 A16 2.03885 -0.00041 0.00000 -0.00825 -0.00873 2.03012 A17 1.70586 0.00006 0.00000 -0.00193 -0.00206 1.70380 A18 1.68975 -0.00092 0.00000 -0.04547 -0.04613 1.64362 A19 1.88576 0.00104 0.00000 0.00269 0.00181 1.88757 A20 1.90267 0.00028 0.00000 0.01503 0.01632 1.91899 A21 1.99473 -0.00228 0.00000 -0.03263 -0.03287 1.96187 A22 1.85242 -0.00013 0.00000 0.00464 0.00493 1.85734 A23 1.91054 0.00001 0.00000 -0.00751 -0.00778 1.90276 A24 1.91225 0.00120 0.00000 0.02015 0.01948 1.93173 A25 1.84239 -0.00033 0.00000 -0.07022 -0.06989 1.77251 A26 1.96570 0.00280 0.00000 0.03293 0.03295 1.99865 A27 1.94626 -0.00199 0.00000 -0.03942 -0.03976 1.90650 A28 1.86189 -0.00008 0.00000 0.01445 0.01492 1.87681 A29 1.91177 -0.00001 0.00000 0.01384 0.01453 1.92630 A30 1.91964 -0.00169 0.00000 -0.02913 -0.02969 1.88995 A31 1.85468 0.00082 0.00000 0.00507 0.00518 1.85987 A32 1.54980 -0.00043 0.00000 -0.00641 -0.00681 1.54299 A33 1.86832 -0.00037 0.00000 0.01100 0.00968 1.87799 A34 1.73774 0.00006 0.00000 0.03036 0.03162 1.76937 A35 2.18925 0.00023 0.00000 0.01369 0.01391 2.20315 A36 2.12514 -0.00117 0.00000 -0.03342 -0.03361 2.09153 A37 1.86558 0.00124 0.00000 0.00277 0.00245 1.86804 A38 1.83646 0.00011 0.00000 -0.03826 -0.03992 1.79653 A39 1.88584 -0.00033 0.00000 -0.00719 -0.00859 1.87725 A40 1.54616 0.00051 0.00000 -0.00345 -0.00301 1.54314 A41 1.74359 -0.00099 0.00000 -0.02297 -0.02195 1.72165 A42 2.20038 -0.00070 0.00000 0.00107 0.00087 2.20125 A43 1.86332 0.00198 0.00000 0.00919 0.00936 1.87268 A44 2.10617 -0.00103 0.00000 0.00586 0.00533 2.11150 A45 1.88862 -0.00157 0.00000 -0.00541 -0.00558 1.88304 A46 2.36460 -0.00301 0.00000 -0.01998 -0.02007 2.34453 A47 1.90976 -0.00310 0.00000 -0.01500 -0.01482 1.89494 A48 2.00877 0.00611 0.00000 0.03497 0.03489 2.04366 A49 2.35466 -0.00074 0.00000 -0.00342 -0.00341 2.35125 A50 1.89734 0.00145 0.00000 0.00877 0.00868 1.90602 A51 2.03118 -0.00072 0.00000 -0.00535 -0.00534 2.02584 D1 -0.01771 0.00019 0.00000 0.00231 0.00225 -0.01546 D2 -2.98913 -0.00029 0.00000 -0.00513 -0.00472 -2.99385 D3 2.95411 0.00057 0.00000 -0.00159 -0.00216 2.95195 D4 -0.01731 0.00010 0.00000 -0.00902 -0.00913 -0.02644 D5 0.03455 0.00011 0.00000 -0.02172 -0.02150 0.01305 D6 -2.74470 -0.00024 0.00000 0.01610 0.01595 -2.72875 D7 1.84577 -0.00032 0.00000 -0.02461 -0.02433 1.82144 D8 -2.93603 -0.00023 0.00000 -0.01887 -0.01814 -2.95418 D9 0.56790 -0.00058 0.00000 0.01895 0.01931 0.58721 D10 -1.12482 -0.00066 0.00000 -0.02176 -0.02097 -1.14579 D11 2.96248 0.00084 0.00000 -0.01332 -0.01411 2.94837 D12 -0.60976 0.00111 0.00000 0.02685 0.02659 -0.58318 D13 1.16598 0.00041 0.00000 -0.01966 -0.02070 1.14528 D14 -0.00795 0.00034 0.00000 -0.02108 -0.02138 -0.02933 D15 2.70299 0.00061 0.00000 0.01909 0.01932 2.72231 D16 -1.80445 -0.00009 0.00000 -0.02742 -0.02797 -1.83242 D17 1.66065 0.00011 0.00000 -0.05984 -0.05974 1.60091 D18 -2.61671 0.00066 0.00000 -0.04513 -0.04426 -2.66097 D19 -0.47058 0.00085 0.00000 -0.03039 -0.02999 -0.50057 D20 -1.13387 -0.00032 0.00000 -0.02027 -0.02022 -1.15409 D21 0.87196 0.00023 0.00000 -0.00556 -0.00475 0.86721 D22 3.01808 0.00041 0.00000 0.00918 0.00952 3.02761 D23 -2.87655 -0.00050 0.00000 -0.04888 -0.04853 -2.92509 D24 -0.87073 0.00004 0.00000 -0.03418 -0.03306 -0.90379 D25 1.27540 0.00023 0.00000 -0.01943 -0.01879 1.25661 D26 -3.08820 -0.00003 0.00000 0.08418 0.08437 -3.00383 D27 0.98055 -0.00003 0.00000 0.06970 0.07007 1.05061 D28 -0.95835 -0.00130 0.00000 0.05144 0.05133 -0.90702 D29 -0.95448 0.00009 0.00000 0.06641 0.06656 -0.88792 D30 3.11427 0.00008 0.00000 0.05194 0.05226 -3.11666 D31 1.17537 -0.00118 0.00000 0.03368 0.03352 1.20889 D32 1.08088 -0.00008 0.00000 0.07458 0.07522 1.15610 D33 -1.13356 -0.00009 0.00000 0.06010 0.06092 -1.07264 D34 -3.07246 -0.00135 0.00000 0.04184 0.04218 -3.03028 D35 0.65469 -0.00022 0.00000 -0.03291 -0.03321 0.62148 D36 2.81229 0.00036 0.00000 -0.02002 -0.02046 2.79183 D37 -1.45297 0.00026 0.00000 -0.02612 -0.02657 -1.47954 D38 -2.90607 0.00019 0.00000 0.01189 0.01160 -2.89447 D39 -0.74847 0.00077 0.00000 0.02478 0.02435 -0.72413 D40 1.26945 0.00067 0.00000 0.01868 0.01824 1.28769 D41 -1.12127 -0.00034 0.00000 -0.01695 -0.01692 -1.13819 D42 1.03633 0.00024 0.00000 -0.00406 -0.00417 1.03216 D43 3.05425 0.00014 0.00000 -0.01016 -0.01028 3.04397 D44 -1.02117 -0.00054 0.00000 0.06531 0.06509 -0.95608 D45 3.03333 0.00009 0.00000 0.06710 0.06716 3.10050 D46 0.92301 0.00112 0.00000 0.06353 0.06376 0.98677 D47 -3.13565 -0.00088 0.00000 0.04771 0.04745 -3.08820 D48 0.91885 -0.00026 0.00000 0.04950 0.04953 0.96838 D49 -1.19147 0.00077 0.00000 0.04593 0.04612 -1.14535 D50 1.08202 -0.00027 0.00000 0.06658 0.06615 1.14817 D51 -1.14666 0.00036 0.00000 0.06837 0.06823 -1.07844 D52 3.02620 0.00139 0.00000 0.06480 0.06482 3.09102 D53 0.55310 -0.00066 0.00000 -0.03524 -0.03473 0.51837 D54 2.58038 0.00063 0.00000 -0.02227 -0.02172 2.55865 D55 -1.64162 0.00120 0.00000 -0.01812 -0.01787 -1.65948 D56 -0.12255 0.00021 0.00000 0.04079 0.04050 -0.08205 D57 -2.29917 0.00079 0.00000 0.05794 0.05733 -2.24185 D58 1.95170 0.00077 0.00000 0.06055 0.05997 2.01167 D59 -2.24017 0.00042 0.00000 0.06535 0.06543 -2.17475 D60 1.86639 0.00099 0.00000 0.08250 0.08225 1.94864 D61 -0.16592 0.00098 0.00000 0.08511 0.08489 -0.08103 D62 2.01837 -0.00012 0.00000 0.05261 0.05287 2.07125 D63 -0.15825 0.00046 0.00000 0.06976 0.06970 -0.08855 D64 -2.19056 0.00044 0.00000 0.07237 0.07234 -2.11822 D65 0.39022 0.00058 0.00000 0.06098 0.05903 0.44925 D66 1.23001 -0.00093 0.00000 -0.02809 -0.02747 1.20254 D67 -2.44726 0.00011 0.00000 -0.06900 -0.06747 -2.51474 D68 0.02418 -0.00089 0.00000 -0.08488 -0.08528 -0.06110 D69 1.80180 -0.00082 0.00000 -0.09479 -0.09582 1.70598 D70 -1.83772 -0.00049 0.00000 -0.05993 -0.06095 -1.89867 D71 -1.73904 -0.00014 0.00000 -0.09130 -0.09043 -1.82947 D72 0.03859 -0.00007 0.00000 -0.10121 -0.10098 -0.06239 D73 2.68225 0.00026 0.00000 -0.06636 -0.06610 2.61614 D74 1.87330 -0.00047 0.00000 -0.04527 -0.04460 1.82870 D75 -2.63226 -0.00040 0.00000 -0.05519 -0.05514 -2.68740 D76 0.01140 -0.00007 0.00000 -0.02033 -0.02027 -0.00887 D77 -1.22947 0.00028 0.00000 0.04499 0.04492 -1.18455 D78 1.92455 0.00023 0.00000 0.04539 0.04482 1.96937 D79 0.42070 -0.00046 0.00000 0.04929 0.04836 0.46905 D80 -2.70847 -0.00050 0.00000 0.04969 0.04826 -2.66021 D81 3.11266 0.00028 0.00000 0.02033 0.02080 3.13346 D82 -0.01650 0.00024 0.00000 0.02073 0.02070 0.00420 D83 1.17711 0.00024 0.00000 0.04222 0.04304 1.22015 D84 -1.96468 0.00010 0.00000 0.02821 0.02899 -1.93569 D85 3.13886 0.00010 0.00000 0.02813 0.02780 -3.11652 D86 -0.00294 -0.00003 0.00000 0.01412 0.01375 0.01081 D87 -0.46820 0.00046 0.00000 0.05899 0.05889 -0.40932 D88 2.67319 0.00032 0.00000 0.04497 0.04483 2.71802 D89 0.01464 -0.00027 0.00000 -0.01179 -0.01208 0.00256 D90 -3.11733 -0.00024 0.00000 -0.01113 -0.01180 -3.12912 D91 -0.00742 0.00018 0.00000 -0.00121 -0.00068 -0.00810 D92 3.13401 0.00008 0.00000 -0.01229 -0.01179 3.12222 Item Value Threshold Converged? Maximum Force 0.015794 0.000450 NO RMS Force 0.001724 0.000300 NO Maximum Displacement 0.238010 0.001800 NO RMS Displacement 0.047205 0.001200 NO Predicted change in Energy=-2.006278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613086 0.157013 0.066978 2 1 0 -2.091557 0.768908 -0.712746 3 6 0 -1.600330 -1.235570 -0.038290 4 1 0 -2.079862 -1.737218 -0.892346 5 6 0 -1.199878 0.739455 1.272027 6 1 0 -1.368645 1.815987 1.440259 7 6 0 -1.144467 -1.963187 1.056688 8 1 0 -1.282325 -3.055838 1.097372 9 6 0 -0.123940 0.109003 2.093579 10 1 0 0.861708 0.553345 1.780978 11 1 0 -0.263217 0.375284 3.178569 12 6 0 -0.066422 -1.402339 1.913757 13 1 0 -0.082987 -1.915590 2.912192 14 1 0 0.919075 -1.664069 1.434384 15 6 0 -2.795538 -0.016756 2.482589 16 1 0 -2.436445 0.613818 3.296213 17 6 0 -2.738903 -1.419920 2.432188 18 1 0 -2.277983 -2.072883 3.176621 19 8 0 -4.500406 1.478054 1.417460 20 8 0 -4.333427 -2.970891 1.288142 21 8 0 -4.629414 -0.763226 1.184737 22 6 0 -3.990730 0.401691 1.689807 23 6 0 -3.898722 -1.880515 1.623050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100599 0.000000 3 C 1.396614 2.171205 0.000000 4 H 2.174004 2.512581 1.100461 0.000000 5 C 1.400758 2.176070 2.403750 3.404819 0.000000 6 H 2.167452 2.500881 3.398792 4.309542 1.102591 7 C 2.386290 3.390018 1.391479 2.173651 2.711774 8 H 3.390210 4.308139 2.168923 2.516704 3.800204 9 C 2.515348 3.490337 2.921039 4.018696 1.493339 10 H 3.036360 3.871292 3.545643 4.587612 2.131620 11 H 3.398793 4.317418 3.838086 4.933074 2.155193 12 C 2.869554 3.964089 2.488207 3.469914 2.506755 13 H 3.838246 4.937718 3.386753 4.300446 3.314642 14 H 3.405581 4.426449 2.949539 3.796400 3.208309 15 C 2.695100 3.364969 3.044480 3.855174 2.140899 16 H 3.363710 4.026754 3.903618 4.816487 2.375334 17 C 3.057515 3.885953 2.726462 3.404048 2.894387 18 H 3.883864 4.820550 3.390568 4.087593 3.563570 19 O 3.450445 3.292904 4.230060 4.640282 3.385287 20 O 4.321490 4.797461 3.498654 3.369723 4.856548 21 O 3.345812 3.519744 3.300645 3.429745 3.745316 22 C 2.889054 3.084471 3.373567 3.859257 2.842091 23 C 3.434678 3.967522 2.908369 3.107411 3.777727 6 7 8 9 10 6 H 0.000000 7 C 3.805199 0.000000 8 H 4.884639 1.102064 0.000000 9 C 2.211315 2.531915 3.514328 0.000000 10 H 2.585504 3.298829 4.253281 1.125461 0.000000 11 H 2.513825 3.278328 4.140358 1.125836 1.802893 12 C 3.503942 1.487044 2.208838 1.523088 2.168814 13 H 4.212383 2.138201 2.456043 2.184212 2.875367 14 H 4.164672 2.119041 2.626169 2.160139 2.245071 15 C 2.545863 2.923666 3.666696 2.702698 3.767323 16 H 2.455599 3.650429 4.430945 2.654966 3.630070 17 C 3.651387 2.174711 2.565069 3.047998 4.157193 18 H 4.354900 2.406451 2.506155 3.251692 4.324645 19 O 3.150023 4.820231 5.569083 4.635180 5.453394 20 O 5.632697 3.352388 3.058241 5.277713 6.297028 21 O 4.165363 3.687975 4.057919 4.678256 5.678142 22 C 2.989621 3.754291 4.431810 3.898815 4.855664 23 C 4.483172 2.813098 2.916034 4.292850 5.348861 11 12 13 14 15 11 H 0.000000 12 C 2.190530 0.000000 13 H 2.313341 1.122753 0.000000 14 H 2.932398 1.126723 1.803138 0.000000 15 C 2.655322 3.113115 3.338872 4.196513 0.000000 16 H 2.189442 3.404861 3.476225 4.462587 1.090209 17 C 3.147835 2.722359 2.744082 3.799477 1.405211 18 H 3.170616 2.633525 2.216455 3.663836 2.230964 19 O 4.719257 5.310668 5.767551 6.264504 2.505101 20 O 5.597965 4.589018 4.670915 5.414606 3.538181 21 O 4.933078 4.664851 4.998205 5.626684 2.367434 22 C 4.013909 4.324913 4.704729 5.332803 1.494016 23 C 4.552490 3.872943 4.027773 4.826346 2.330112 16 17 18 19 20 16 H 0.000000 17 C 2.230272 0.000000 18 H 2.694026 1.092240 0.000000 19 O 2.921738 3.539890 4.543453 0.000000 20 O 4.525597 2.501371 2.932171 4.453955 0.000000 21 O 3.341212 2.358265 3.348438 2.257020 2.229817 22 C 2.245293 2.331623 3.356729 1.221680 3.413661 23 C 3.340573 1.487290 2.253305 3.418227 1.220677 21 22 23 21 O 0.000000 22 C 1.421283 0.000000 23 C 1.405121 2.285035 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 0.869886 -0.745204 1.418567 2 1 0 0.400703 -1.343839 2.214069 3 6 0 0.829787 0.649919 1.469123 4 1 0 0.317459 1.166057 2.295038 5 6 0 1.324993 -1.358093 0.244103 6 1 0 1.198722 -2.445879 0.115717 7 6 0 1.277609 1.351050 0.353737 8 1 0 1.100539 2.435402 0.267885 9 6 0 2.391197 -0.720271 -0.584422 10 1 0 3.386893 -1.115106 -0.238941 11 1 0 2.280607 -1.033405 -1.660166 12 6 0 2.390179 0.797996 -0.463342 13 1 0 2.372140 1.271197 -1.481345 14 1 0 3.356964 1.114669 0.020963 15 6 0 -0.276066 -0.709382 -1.020505 16 1 0 0.119945 -1.357183 -1.802863 17 6 0 -0.271759 0.695817 -1.024485 18 1 0 0.177772 1.336173 -1.786624 19 8 0 -1.943242 -2.224322 0.075403 20 8 0 -1.941635 2.229422 0.032124 21 8 0 -2.158292 0.017923 0.217636 22 6 0 -1.468694 -1.141066 -0.230967 23 6 0 -1.461532 1.143855 -0.252648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2523336 0.8602703 0.6521475 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 468.6030416694 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.013916 0.000320 -0.009812 Ang= -1.95 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) = -0.508314868021E-01 A.U. after 15 cycles NFock= 14 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 0.001864775 0.002807883 0.005241894 2 1 0.000122618 0.000125999 0.000189186 3 6 0.000001725 0.002093649 -0.000253440 4 1 0.000097168 0.000189419 -0.000001347 5 6 -0.001301687 -0.001811135 -0.004597642 6 1 0.000087610 0.000034450 -0.000223079 7 6 -0.001531276 -0.000547972 0.000890091 8 1 0.000018589 -0.000143176 -0.000530939 9 6 -0.003670845 -0.000604294 -0.002546656 10 1 -0.000456068 0.000270749 -0.000163641 11 1 0.000629713 -0.001263699 -0.002197828 12 6 0.004380514 -0.001099043 0.003672656 13 1 0.000964729 0.001141088 0.000712241 14 1 -0.000098396 -0.001014562 -0.000042721 15 6 -0.003617282 0.003438659 -0.002910171 16 1 0.000539001 0.001251238 0.002274964 17 6 0.001224119 -0.003615668 -0.001544274 18 1 -0.000691204 -0.000388613 0.000483674 19 8 0.000715872 -0.006936956 0.000005309 20 8 0.000013097 -0.001481255 -0.000329156 21 8 0.002667312 0.012508136 0.002174184 22 6 -0.002260157 -0.004921057 -0.001352256 23 6 0.000300073 -0.000033841 0.001048952 ------------------------------------------------------------------- Cartesian Forces: Max 0.012508136 RMS 0.002548770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010281890 RMS 0.001411641 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 10 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07257 -0.00527 0.00164 0.00661 0.00770 Eigenvalues --- 0.01109 0.01223 0.01244 0.01577 0.01805 Eigenvalues --- 0.01851 0.02149 0.02308 0.02445 0.02983 Eigenvalues --- 0.03292 0.03333 0.03718 0.03828 0.03863 Eigenvalues --- 0.03911 0.04173 0.04289 0.04701 0.05270 Eigenvalues --- 0.05384 0.05896 0.06681 0.07003 0.07762 Eigenvalues --- 0.08292 0.09011 0.10488 0.10712 0.10838 Eigenvalues --- 0.11696 0.12381 0.14511 0.15508 0.21178 Eigenvalues --- 0.24974 0.27092 0.28572 0.29810 0.30241 Eigenvalues --- 0.31053 0.33121 0.35449 0.37924 0.38498 Eigenvalues --- 0.38684 0.39281 0.40111 0.40440 0.40928 Eigenvalues --- 0.41617 0.43212 0.44644 0.44791 0.49126 Eigenvalues --- 0.56441 0.95882 0.969861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 D12 1 0.56278 0.48718 -0.16305 -0.15806 0.15110 R3 R2 D75 D19 D73 1 -0.14778 0.14689 -0.13045 0.12888 0.12661 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00172 0.00054 -0.00036 -0.07257 2 R2 -0.04917 0.14689 0.00192 -0.00527 3 R3 0.05396 -0.14778 -0.00014 0.00164 4 R4 -0.00172 0.00220 -0.00042 0.00661 5 R5 0.05673 -0.15806 -0.00027 0.00770 6 R6 -0.00184 0.00268 -0.00010 0.01109 7 R7 0.00645 -0.01302 -0.00002 0.01223 8 R8 -0.35666 0.48718 -0.00036 0.01244 9 R9 -0.00181 -0.00358 -0.00048 0.01577 10 R10 -0.00096 -0.01949 0.00066 0.01805 11 R11 -0.27661 0.56278 0.00047 0.01851 12 R12 -0.00312 0.00174 -0.00013 0.02149 13 R13 0.00752 0.00009 -0.00031 0.02308 14 R14 0.00964 0.01201 -0.00010 0.02445 15 R15 0.21332 0.03970 0.00011 0.02983 16 R16 -0.00297 0.00064 -0.00044 0.03292 17 R17 -0.00320 0.00335 -0.00024 0.03333 18 R18 -0.01657 0.00445 -0.00014 0.03718 19 R19 0.04910 -0.16305 0.00113 0.03828 20 R20 -0.00036 0.01698 -0.00052 0.03863 21 R21 -0.00125 -0.01112 0.00055 0.03911 22 R22 0.00315 0.00812 -0.00014 0.04173 23 R23 0.00207 -0.00024 -0.00003 0.04289 24 R24 0.00213 -0.00284 0.00010 0.04701 25 R25 0.00545 0.00839 0.00019 0.05270 26 R26 0.00117 0.01777 0.00081 0.05384 27 A1 0.01027 -0.03838 0.00057 0.05896 28 A2 0.01066 0.02893 -0.00028 0.06681 29 A3 -0.02014 0.01222 -0.00022 0.07003 30 A4 0.01019 -0.04459 0.00192 0.07762 31 A5 -0.01792 0.02698 0.00344 0.08292 32 A6 0.00914 0.02198 0.00121 0.09011 33 A7 -0.01290 0.02915 -0.00115 0.10488 34 A8 -0.02967 0.02188 -0.00140 0.10712 35 A9 0.05450 -0.04377 0.00031 0.10838 36 A10 -0.00914 -0.00915 0.00426 0.11696 37 A11 0.00102 -0.01383 0.00035 0.12381 38 A12 0.07723 -0.05065 -0.00446 0.14511 39 A13 -0.01301 0.01452 0.00159 0.15508 40 A14 -0.03823 0.03702 0.00109 0.21178 41 A15 0.09108 -0.08242 -0.00300 0.24974 42 A16 -0.00259 0.00447 0.00461 0.27092 43 A17 0.03001 -0.01685 -0.00122 0.28572 44 A18 0.01904 -0.04744 0.00192 0.29810 45 A19 0.02850 -0.02056 0.00528 0.30241 46 A20 -0.01665 -0.00892 -0.00170 0.31053 47 A21 -0.02545 0.02568 0.00154 0.33121 48 A22 -0.00867 0.01543 0.00666 0.35449 49 A23 -0.01039 -0.02542 -0.00549 0.37924 50 A24 0.03354 0.01218 0.00069 0.38498 51 A25 -0.08182 0.07795 -0.00335 0.38684 52 A26 -0.01041 0.01095 -0.00152 0.39281 53 A27 0.01329 0.00153 -0.00013 0.40111 54 A28 -0.00800 -0.00606 0.00223 0.40440 55 A29 0.00045 0.00750 -0.00081 0.40928 56 A30 0.00405 -0.01245 -0.00207 0.41617 57 A31 0.00099 -0.00299 -0.00013 0.43212 58 A32 0.08838 -0.06919 -0.00063 0.44644 59 A33 0.02253 -0.00893 -0.00430 0.44791 60 A34 0.04551 -0.02299 0.00051 0.49126 61 A35 -0.05028 0.02760 -0.00242 0.56441 62 A36 -0.03108 0.00430 0.00215 0.95882 63 A37 -0.00251 0.02170 -0.00832 0.96986 64 A38 -0.06141 0.03572 0.000001000.00000 65 A39 -0.01054 -0.00644 0.000001000.00000 66 A40 0.09687 -0.09778 0.000001000.00000 67 A41 0.05612 -0.03868 0.000001000.00000 68 A42 -0.03292 0.03566 0.000001000.00000 69 A43 -0.01299 0.03256 0.000001000.00000 70 A44 -0.02307 0.00007 0.000001000.00000 71 A45 0.00224 -0.01977 0.000001000.00000 72 A46 -0.00626 0.00195 0.000001000.00000 73 A47 0.00355 -0.01461 0.000001000.00000 74 A48 0.00271 0.01270 0.000001000.00000 75 A49 -0.00923 0.00981 0.000001000.00000 76 A50 0.00962 -0.01953 0.000001000.00000 77 A51 -0.00030 0.00964 0.000001000.00000 78 D1 0.05979 -0.02613 0.000001000.00000 79 D2 0.04942 -0.05829 0.000001000.00000 80 D3 0.06592 -0.00528 0.000001000.00000 81 D4 0.05555 -0.03744 0.000001000.00000 82 D5 -0.02425 0.01918 0.000001000.00000 83 D6 0.12560 -0.09855 0.000001000.00000 84 D7 0.00688 -0.01624 0.000001000.00000 85 D8 -0.03033 0.00526 0.000001000.00000 86 D9 0.11952 -0.11248 0.000001000.00000 87 D10 0.00079 -0.03017 0.000001000.00000 88 D11 -0.00607 -0.01377 0.000001000.00000 89 D12 -0.16413 0.15110 0.000001000.00000 90 D13 -0.09602 0.05462 0.000001000.00000 91 D14 -0.01657 -0.03952 0.000001000.00000 92 D15 -0.17463 0.12535 0.000001000.00000 93 D16 -0.10652 0.02887 0.000001000.00000 94 D17 -0.18026 0.09935 0.000001000.00000 95 D18 -0.18358 0.10140 0.000001000.00000 96 D19 -0.17058 0.12888 0.000001000.00000 97 D20 -0.03475 -0.02259 0.000001000.00000 98 D21 -0.03806 -0.02055 0.000001000.00000 99 D22 -0.02506 0.00694 0.000001000.00000 100 D23 -0.07394 0.02063 0.000001000.00000 101 D24 -0.07725 0.02268 0.000001000.00000 102 D25 -0.06425 0.05016 0.000001000.00000 103 D26 0.01930 0.00776 0.000001000.00000 104 D27 0.03483 0.00636 0.000001000.00000 105 D28 0.01048 -0.00477 0.000001000.00000 106 D29 0.01946 0.02411 0.000001000.00000 107 D30 0.03499 0.02272 0.000001000.00000 108 D31 0.01064 0.01159 0.000001000.00000 109 D32 0.02599 0.00221 0.000001000.00000 110 D33 0.04153 0.00082 0.000001000.00000 111 D34 0.01717 -0.01031 0.000001000.00000 112 D35 0.10014 -0.12417 0.000001000.00000 113 D36 0.10359 -0.10500 0.000001000.00000 114 D37 0.10731 -0.11098 0.000001000.00000 115 D38 -0.05346 0.03592 0.000001000.00000 116 D39 -0.05000 0.05508 0.000001000.00000 117 D40 -0.04629 0.04910 0.000001000.00000 118 D41 -0.01020 -0.00687 0.000001000.00000 119 D42 -0.00675 0.01230 0.000001000.00000 120 D43 -0.00303 0.00632 0.000001000.00000 121 D44 0.06260 -0.01326 0.000001000.00000 122 D45 0.06340 -0.01309 0.000001000.00000 123 D46 0.06786 0.00486 0.000001000.00000 124 D47 0.04730 -0.00468 0.000001000.00000 125 D48 0.04809 -0.00451 0.000001000.00000 126 D49 0.05255 0.01344 0.000001000.00000 127 D50 0.04183 0.00223 0.000001000.00000 128 D51 0.04262 0.00240 0.000001000.00000 129 D52 0.04708 0.02035 0.000001000.00000 130 D53 0.01574 0.04829 0.000001000.00000 131 D54 0.03603 0.02799 0.000001000.00000 132 D55 0.03656 0.01319 0.000001000.00000 133 D56 0.05844 -0.01379 0.000001000.00000 134 D57 0.04821 -0.03002 0.000001000.00000 135 D58 0.04444 -0.02338 0.000001000.00000 136 D59 0.04585 0.01283 0.000001000.00000 137 D60 0.03563 -0.00340 0.000001000.00000 138 D61 0.03186 0.00324 0.000001000.00000 139 D62 0.04325 0.00223 0.000001000.00000 140 D63 0.03302 -0.01400 0.000001000.00000 141 D64 0.02925 -0.00736 0.000001000.00000 142 D65 -0.12012 0.04874 0.000001000.00000 143 D66 0.12024 -0.03863 0.000001000.00000 144 D67 -0.06509 0.08568 0.000001000.00000 145 D68 -0.04873 0.00788 0.000001000.00000 146 D69 0.05556 -0.11004 0.000001000.00000 147 D70 -0.10225 0.04061 0.000001000.00000 148 D71 -0.16054 0.09388 0.000001000.00000 149 D72 -0.05624 -0.02404 0.000001000.00000 150 D73 -0.21405 0.12661 0.000001000.00000 151 D74 0.01135 -0.01253 0.000001000.00000 152 D75 0.11565 -0.13045 0.000001000.00000 153 D76 -0.04216 0.02020 0.000001000.00000 154 D77 0.11230 -0.00843 0.000001000.00000 155 D78 0.11209 -0.01313 0.000001000.00000 156 D79 0.23573 -0.10258 0.000001000.00000 157 D80 0.23552 -0.10729 0.000001000.00000 158 D81 0.06944 0.00346 0.000001000.00000 159 D82 0.06923 -0.00125 0.000001000.00000 160 D83 -0.01451 -0.01314 0.000001000.00000 161 D84 -0.00556 -0.02025 0.000001000.00000 162 D85 -0.00752 -0.02608 0.000001000.00000 163 D86 0.00144 -0.03319 0.000001000.00000 164 D87 -0.15888 0.12596 0.000001000.00000 165 D88 -0.14993 0.11886 0.000001000.00000 166 D89 -0.06819 -0.01944 0.000001000.00000 167 D90 -0.06829 -0.02318 0.000001000.00000 168 D91 0.04213 0.03253 0.000001000.00000 169 D92 0.04912 0.02696 0.000001000.00000 RFO step: Lambda0=1.752979202D-06 Lambda=-6.04582317D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.852 Iteration 1 RMS(Cart)= 0.04500498 RMS(Int)= 0.00349489 Iteration 2 RMS(Cart)= 0.00318464 RMS(Int)= 0.00082254 Iteration 3 RMS(Cart)= 0.00000682 RMS(Int)= 0.00082251 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07983 -0.00012 0.00000 0.00028 0.00028 2.08011 R2 2.63922 -0.00023 0.00000 -0.00666 -0.00769 2.63153 R3 2.64705 -0.00681 0.00000 -0.02437 -0.02494 2.62211 R4 2.07957 -0.00013 0.00000 0.00050 0.00050 2.08007 R5 2.62951 0.00149 0.00000 0.00277 0.00236 2.63188 R6 2.08359 -0.00001 0.00000 0.00063 0.00063 2.08423 R7 2.82200 -0.00104 0.00000 -0.01737 -0.01799 2.80401 R8 4.04571 0.00064 0.00000 0.01001 0.01033 4.05604 R9 2.08260 0.00012 0.00000 0.00002 0.00002 2.08262 R10 2.81011 0.00259 0.00000 0.02004 0.02034 2.83045 R11 4.10961 -0.00070 0.00000 0.03389 0.03466 4.14427 R12 2.12681 -0.00025 0.00000 0.00199 0.00199 2.12881 R13 2.12752 -0.00179 0.00000 -0.01211 -0.01254 2.11498 R14 2.87822 0.00029 0.00000 -0.00134 -0.00102 2.87720 R15 4.13745 0.00034 0.00000 0.24798 0.24790 4.38535 R16 2.12170 0.00010 0.00000 -0.00089 -0.00089 2.12080 R17 2.12920 0.00017 0.00000 -0.00168 -0.00168 2.12752 R18 2.06020 0.00186 0.00000 0.01424 0.01431 2.07451 R19 2.65546 0.00183 0.00000 0.01548 0.01571 2.67117 R20 2.82328 -0.00247 0.00000 -0.00228 -0.00242 2.82087 R21 2.06404 0.00027 0.00000 -0.00041 -0.00041 2.06362 R22 2.81057 -0.00049 0.00000 -0.00405 -0.00419 2.80638 R23 2.30864 -0.00641 0.00000 -0.00340 -0.00340 2.30524 R24 2.30674 0.00141 0.00000 -0.00080 -0.00080 2.30595 R25 2.68584 -0.01028 0.00000 -0.04859 -0.04819 2.63764 R26 2.65529 0.00253 0.00000 0.02915 0.02955 2.68484 A1 2.10010 -0.00001 0.00000 0.00178 0.00223 2.10233 A2 2.10196 -0.00048 0.00000 0.00666 0.00696 2.10893 A3 2.06775 0.00051 0.00000 -0.00769 -0.00830 2.05945 A4 2.10488 -0.00054 0.00000 -0.01024 -0.00987 2.09502 A5 2.05452 0.00070 0.00000 0.01973 0.01929 2.07381 A6 2.11193 -0.00018 0.00000 -0.01063 -0.01047 2.10146 A7 2.08528 -0.00021 0.00000 0.00328 0.00286 2.08814 A8 2.10630 -0.00037 0.00000 -0.02575 -0.02574 2.08056 A9 1.69079 0.00031 0.00000 -0.00936 -0.00872 1.68207 A10 2.02477 0.00040 0.00000 0.01063 0.01049 2.03526 A11 1.71582 0.00002 0.00000 0.01109 0.01207 1.72788 A12 1.64767 0.00015 0.00000 0.02927 0.02758 1.67525 A13 2.10193 0.00047 0.00000 -0.00600 -0.00666 2.09527 A14 2.08729 -0.00087 0.00000 0.01679 0.01656 2.10385 A15 1.69804 -0.00092 0.00000 -0.01350 -0.01296 1.68508 A16 2.03012 0.00031 0.00000 -0.00125 -0.00063 2.02949 A17 1.70380 -0.00041 0.00000 -0.00598 -0.00536 1.69845 A18 1.64362 0.00161 0.00000 -0.00513 -0.00654 1.63708 A19 1.88757 -0.00121 0.00000 -0.02902 -0.02868 1.85889 A20 1.91899 -0.00034 0.00000 0.00634 0.00686 1.92585 A21 1.96187 0.00303 0.00000 0.05220 0.05026 2.01213 A22 1.85734 0.00045 0.00000 0.01257 0.01195 1.86929 A23 1.90276 -0.00055 0.00000 0.00004 0.00201 1.90477 A24 1.93173 -0.00152 0.00000 -0.04405 -0.04388 1.88785 A25 1.77251 0.00115 0.00000 -0.04486 -0.04641 1.72610 A26 1.99865 -0.00342 0.00000 -0.04347 -0.04626 1.95239 A27 1.90650 0.00227 0.00000 0.03154 0.03164 1.93814 A28 1.87681 0.00039 0.00000 0.00280 0.00428 1.88110 A29 1.92630 0.00035 0.00000 -0.01104 -0.01078 1.91552 A30 1.88995 0.00127 0.00000 0.02912 0.03093 1.92089 A31 1.85987 -0.00072 0.00000 -0.00640 -0.00696 1.85291 A32 1.54299 0.00018 0.00000 0.02208 0.02274 1.56572 A33 1.87799 -0.00009 0.00000 0.01214 0.01139 1.88939 A34 1.76937 0.00018 0.00000 -0.01925 -0.01936 1.75001 A35 2.20315 -0.00017 0.00000 0.00565 0.00454 2.20770 A36 2.09153 0.00071 0.00000 -0.00840 -0.00777 2.08376 A37 1.86804 -0.00063 0.00000 -0.00684 -0.00662 1.86142 A38 1.79653 -0.00114 0.00000 -0.03500 -0.03618 1.76035 A39 1.87725 -0.00032 0.00000 -0.01579 -0.01620 1.86105 A40 1.54314 -0.00042 0.00000 -0.00782 -0.00753 1.53561 A41 1.72165 0.00142 0.00000 0.02225 0.02237 1.74402 A42 2.20125 0.00087 0.00000 0.00782 0.00745 2.20870 A43 1.87268 -0.00158 0.00000 -0.00363 -0.00349 1.86919 A44 2.11150 0.00052 0.00000 -0.00254 -0.00227 2.10923 A45 1.88304 0.00084 0.00000 0.00097 0.00122 1.88426 A46 2.34453 0.00188 0.00000 0.00450 0.00463 2.34916 A47 1.89494 0.00257 0.00000 0.01588 0.01551 1.91045 A48 2.04366 -0.00445 0.00000 -0.02022 -0.02009 2.02357 A49 2.35125 0.00001 0.00000 0.00256 0.00273 2.35398 A50 1.90602 -0.00121 0.00000 -0.00649 -0.00684 1.89918 A51 2.02584 0.00120 0.00000 0.00389 0.00407 2.02991 D1 -0.01546 -0.00011 0.00000 0.01518 0.01520 -0.00027 D2 -2.99385 0.00008 0.00000 0.02387 0.02316 -2.97069 D3 2.95195 -0.00006 0.00000 0.02071 0.02169 2.97364 D4 -0.02644 0.00013 0.00000 0.02939 0.02965 0.00321 D5 0.01305 -0.00017 0.00000 -0.02660 -0.02722 -0.01418 D6 -2.72875 0.00027 0.00000 0.00479 0.00388 -2.72487 D7 1.82144 -0.00002 0.00000 -0.01839 -0.01761 1.80383 D8 -2.95418 -0.00027 0.00000 -0.03162 -0.03325 -2.98742 D9 0.58721 0.00017 0.00000 -0.00024 -0.00214 0.58507 D10 -1.14579 -0.00011 0.00000 -0.02342 -0.02363 -1.16941 D11 2.94837 -0.00060 0.00000 -0.02399 -0.02269 2.92568 D12 -0.58318 -0.00079 0.00000 0.00368 0.00550 -0.57768 D13 1.14528 0.00035 0.00000 -0.00668 -0.00652 1.13876 D14 -0.02933 -0.00038 0.00000 -0.01532 -0.01477 -0.04410 D15 2.72231 -0.00057 0.00000 0.01234 0.01342 2.73573 D16 -1.83242 0.00058 0.00000 0.00198 0.00140 -1.83102 D17 1.60091 -0.00033 0.00000 -0.07641 -0.07703 1.52388 D18 -2.66097 -0.00065 0.00000 -0.07430 -0.07528 -2.73625 D19 -0.50057 -0.00072 0.00000 -0.08947 -0.09099 -0.59156 D20 -1.15409 0.00022 0.00000 -0.04481 -0.04550 -1.19959 D21 0.86721 -0.00010 0.00000 -0.04270 -0.04374 0.82347 D22 3.02761 -0.00017 0.00000 -0.05788 -0.05945 2.96816 D23 -2.92509 0.00005 0.00000 -0.07423 -0.07580 -3.00088 D24 -0.90379 -0.00027 0.00000 -0.07212 -0.07404 -0.97783 D25 1.25661 -0.00033 0.00000 -0.08730 -0.08975 1.16686 D26 -3.00383 -0.00009 0.00000 0.00962 0.00910 -2.99474 D27 1.05061 0.00004 0.00000 -0.00735 -0.00752 1.04309 D28 -0.90702 0.00069 0.00000 0.00418 0.00419 -0.90283 D29 -0.88792 -0.00023 0.00000 0.01329 0.01265 -0.87526 D30 -3.11666 -0.00010 0.00000 -0.00368 -0.00396 -3.12062 D31 1.20889 0.00055 0.00000 0.00784 0.00775 1.21664 D32 1.15610 0.00021 0.00000 0.03191 0.03169 1.18779 D33 -1.07264 0.00034 0.00000 0.01494 0.01508 -1.05756 D34 -3.03028 0.00099 0.00000 0.02647 0.02679 -3.00349 D35 0.62148 -0.00062 0.00000 -0.10285 -0.10120 0.52028 D36 2.79183 -0.00086 0.00000 -0.12443 -0.12488 2.66694 D37 -1.47954 -0.00034 0.00000 -0.11425 -0.11405 -1.59359 D38 -2.89447 -0.00075 0.00000 -0.07755 -0.07554 -2.97001 D39 -0.72413 -0.00100 0.00000 -0.09913 -0.09922 -0.82334 D40 1.28769 -0.00047 0.00000 -0.08895 -0.08838 1.19931 D41 -1.13819 -0.00033 0.00000 -0.08716 -0.08505 -1.22324 D42 1.03216 -0.00058 0.00000 -0.10874 -0.10872 0.92343 D43 3.04397 -0.00005 0.00000 -0.09856 -0.09789 2.94608 D44 -0.95608 0.00092 0.00000 -0.00750 -0.00784 -0.96392 D45 3.10050 0.00022 0.00000 -0.00961 -0.00983 3.09067 D46 0.98677 -0.00032 0.00000 -0.00710 -0.00761 0.97916 D47 -3.08820 0.00076 0.00000 0.00335 0.00322 -3.08498 D48 0.96838 0.00005 0.00000 0.00124 0.00123 0.96961 D49 -1.14535 -0.00049 0.00000 0.00375 0.00345 -1.14190 D50 1.14817 0.00019 0.00000 0.00649 0.00585 1.15402 D51 -1.07844 -0.00051 0.00000 0.00438 0.00385 -1.07458 D52 3.09102 -0.00105 0.00000 0.00689 0.00607 3.09709 D53 0.51837 0.00030 0.00000 0.04970 0.04899 0.56736 D54 2.55865 -0.00105 0.00000 0.02567 0.02524 2.58390 D55 -1.65948 -0.00226 0.00000 0.00939 0.01115 -1.64833 D56 -0.08205 0.00015 0.00000 0.12846 0.12858 0.04653 D57 -2.24185 -0.00059 0.00000 0.12793 0.12893 -2.11291 D58 2.01167 -0.00065 0.00000 0.12490 0.12553 2.13720 D59 -2.17475 0.00011 0.00000 0.13170 0.13089 -2.04386 D60 1.94864 -0.00063 0.00000 0.13116 0.13124 2.07988 D61 -0.08103 -0.00068 0.00000 0.12813 0.12784 0.04681 D62 2.07125 0.00077 0.00000 0.14179 0.14006 2.21131 D63 -0.08855 0.00003 0.00000 0.14125 0.14041 0.05186 D64 -2.11822 -0.00003 0.00000 0.13822 0.13701 -1.98121 D65 0.44925 -0.00056 0.00000 -0.06124 -0.05956 0.38969 D66 1.20254 0.00068 0.00000 0.07119 0.06954 1.27209 D67 -2.51474 0.00032 0.00000 0.04762 0.04596 -2.46878 D68 -0.06110 0.00096 0.00000 0.02323 0.02356 -0.03755 D69 1.70598 0.00055 0.00000 0.00379 0.00391 1.70989 D70 -1.89867 0.00014 0.00000 0.00615 0.00647 -1.89220 D71 -1.82947 0.00087 0.00000 -0.01855 -0.01850 -1.84797 D72 -0.06239 0.00046 0.00000 -0.03799 -0.03815 -0.10054 D73 2.61614 0.00006 0.00000 -0.03563 -0.03558 2.58056 D74 1.82870 0.00085 0.00000 0.00363 0.00355 1.83225 D75 -2.68740 0.00044 0.00000 -0.01581 -0.01610 -2.70350 D76 -0.00887 0.00003 0.00000 -0.01345 -0.01354 -0.02241 D77 -1.18455 -0.00024 0.00000 0.03425 0.03376 -1.15079 D78 1.96937 -0.00034 0.00000 0.01748 0.01710 1.98648 D79 0.46905 0.00026 0.00000 0.04679 0.04723 0.51628 D80 -2.66021 0.00015 0.00000 0.03002 0.03056 -2.62964 D81 3.13346 0.00001 0.00000 0.03124 0.03137 -3.11835 D82 0.00420 -0.00010 0.00000 0.01447 0.01471 0.01891 D83 1.22015 0.00011 0.00000 0.02111 0.02142 1.24157 D84 -1.93569 0.00027 0.00000 0.01752 0.01803 -1.91767 D85 -3.11652 -0.00013 0.00000 0.01170 0.01161 -3.10491 D86 0.01081 0.00003 0.00000 0.00812 0.00822 0.01903 D87 -0.40932 -0.00035 0.00000 0.01725 0.01714 -0.39218 D88 2.71802 -0.00019 0.00000 0.01366 0.01374 2.73176 D89 0.00256 0.00013 0.00000 -0.00935 -0.00952 -0.00696 D90 -3.12912 0.00001 0.00000 -0.02297 -0.02286 3.13120 D91 -0.00810 -0.00011 0.00000 0.00100 0.00097 -0.00712 D92 3.12222 0.00001 0.00000 -0.00183 -0.00170 3.12052 Item Value Threshold Converged? Maximum Force 0.010282 0.000450 NO RMS Force 0.001412 0.000300 NO Maximum Displacement 0.287074 0.001800 NO RMS Displacement 0.045500 0.001200 NO Predicted change in Energy=-3.003870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.633780 0.179394 0.088361 2 1 0 -2.141086 0.784876 -0.678238 3 6 0 -1.582192 -1.207354 -0.027603 4 1 0 -2.050704 -1.705934 -0.889872 5 6 0 -1.213768 0.749323 1.281716 6 1 0 -1.377911 1.825318 1.459860 7 6 0 -1.118626 -1.954618 1.052396 8 1 0 -1.256744 -3.047909 1.066894 9 6 0 -0.109440 0.110976 2.039798 10 1 0 0.848996 0.537280 1.629065 11 1 0 -0.161572 0.399186 3.119995 12 6 0 -0.056237 -1.408328 1.955906 13 1 0 -0.137286 -1.848074 2.985260 14 1 0 0.941549 -1.738044 1.551907 15 6 0 -2.801080 -0.037612 2.493348 16 1 0 -2.464909 0.588164 3.330319 17 6 0 -2.751690 -1.448663 2.425926 18 1 0 -2.293559 -2.118975 3.156206 19 8 0 -4.478453 1.463924 1.395521 20 8 0 -4.366867 -2.968352 1.271233 21 8 0 -4.632359 -0.739942 1.182654 22 6 0 -3.985059 0.387828 1.689943 23 6 0 -3.914722 -1.887907 1.613611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100745 0.000000 3 C 1.392544 2.169025 0.000000 4 H 2.164538 2.501418 1.100724 0.000000 5 C 1.387561 2.168548 2.382989 3.382978 0.000000 6 H 2.157671 2.497282 3.383988 4.294605 1.102925 7 C 2.397656 3.397844 1.392729 2.168644 2.715315 8 H 3.393401 4.303230 2.165983 2.502040 3.803547 9 C 2.477176 3.459688 2.860268 3.956340 1.483817 10 H 2.943812 3.784909 3.420376 4.448068 2.102524 11 H 3.377353 4.300442 3.808740 4.907074 2.146854 12 C 2.915001 4.011913 2.510624 3.487824 2.539659 13 H 3.839551 4.936482 3.402296 4.324121 3.287453 14 H 3.528577 4.565228 3.024194 3.862239 3.302331 15 C 2.682098 3.342310 3.034663 3.846107 2.146365 16 H 3.371671 4.026424 3.908800 4.821251 2.405848 17 C 3.060147 3.872643 2.728692 3.398835 2.916430 18 H 3.889663 4.812333 3.387290 4.074349 3.592603 19 O 3.383910 3.197635 4.189193 4.600542 3.343916 20 O 4.333274 4.779253 3.541541 3.410086 4.874757 21 O 3.321766 3.463298 3.314621 3.448687 3.730213 22 C 2.852546 3.027567 3.356835 3.844608 2.824426 23 C 3.435523 3.942351 2.932139 3.126516 3.789498 6 7 8 9 10 6 H 0.000000 7 C 3.810665 0.000000 8 H 4.890547 1.102077 0.000000 9 C 2.210049 2.502018 3.498771 0.000000 10 H 2.578137 3.227017 4.195683 1.126515 0.000000 11 H 2.503873 3.275868 4.158977 1.119200 1.806430 12 C 3.528363 1.497809 2.218059 1.522548 2.170636 13 H 4.166510 2.170333 2.524464 2.175443 2.915807 14 H 4.252754 2.130900 2.604510 2.182084 2.278512 15 C 2.562033 2.929490 3.671735 2.733626 3.794805 16 H 2.492134 3.669762 4.450145 2.727891 3.725429 17 C 3.679606 2.193051 2.576707 3.092418 4.188543 18 H 4.390153 2.415263 2.510603 3.315029 4.389020 19 O 3.122195 4.805476 5.553741 4.618856 5.412479 20 O 5.652319 3.409783 3.117844 5.310239 6.294659 21 O 4.153171 3.720043 4.090829 4.681404 5.645868 22 C 2.986056 3.756322 4.431273 3.901213 4.836748 23 C 4.499676 2.852643 2.951162 4.319414 5.345539 11 12 13 14 15 11 H 0.000000 12 C 2.152511 0.000000 13 H 2.251426 1.122282 0.000000 14 H 2.871155 1.125835 1.797357 0.000000 15 C 2.747814 3.114783 3.258151 4.217233 0.000000 16 H 2.320627 3.417118 3.387056 4.491988 1.097783 17 C 3.256530 2.736423 2.703237 3.806266 1.413524 18 H 3.299668 2.636541 2.179936 3.631088 2.242550 19 O 4.768956 5.302816 5.687032 6.297101 2.504679 20 O 5.695853 4.635082 4.699177 5.456346 3.540409 21 O 5.003882 4.688875 4.968201 5.674592 2.358976 22 C 4.082184 4.328112 4.634917 5.367481 1.492737 23 C 4.646087 3.903213 4.018959 4.858975 2.331894 16 17 18 19 20 16 H 0.000000 17 C 2.246962 0.000000 18 H 2.718139 1.092022 0.000000 19 O 2.926561 3.539295 4.550927 0.000000 20 O 4.528365 2.500314 2.927998 4.435423 0.000000 21 O 3.327788 2.363245 3.356579 2.219466 2.245917 22 C 2.245401 2.331431 3.360827 1.219879 3.403681 23 C 3.343647 1.485070 2.249703 3.405896 1.220254 21 22 23 21 O 0.000000 22 C 1.395782 0.000000 23 C 1.420756 2.278101 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 0.854159 -0.781338 1.386931 2 1 0 0.359347 -1.391071 2.158311 3 6 0 0.840046 0.608689 1.469430 4 1 0 0.331652 1.105602 2.309791 5 6 0 1.324173 -1.359651 0.216476 6 1 0 1.212976 -2.446018 0.061928 7 6 0 1.291148 1.350508 0.380438 8 1 0 1.103633 2.435611 0.336134 9 6 0 2.413585 -0.689370 -0.535601 10 1 0 3.381822 -1.061100 -0.095863 11 1 0 2.396870 -1.005406 -1.609124 12 6 0 2.395698 0.832341 -0.488416 13 1 0 2.315853 1.243161 -1.529745 14 1 0 3.368889 1.217265 -0.073402 15 6 0 -0.272138 -0.675905 -1.044938 16 1 0 0.109362 -1.305340 -1.859430 17 6 0 -0.288557 0.737130 -1.011601 18 1 0 0.153438 1.410207 -1.749245 19 8 0 -1.901489 -2.226510 0.056994 20 8 0 -1.994766 2.207902 0.073411 21 8 0 -2.160102 -0.027625 0.212079 22 6 0 -1.451744 -1.136155 -0.254391 23 6 0 -1.486867 1.141576 -0.233199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2595117 0.8568610 0.6501608 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 468.5796865064 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.008527 0.000356 -0.004893 Ang= -1.13 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) = -0.503655649894E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-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 -0.002496960 0.002298137 -0.005514904 2 1 -0.000122381 0.000040470 -0.000368143 3 6 0.000656218 -0.008599562 0.000207004 4 1 -0.000085204 -0.000472528 -0.000254299 5 6 -0.000953216 0.003451465 0.002103074 6 1 -0.000355399 -0.000309512 0.001401314 7 6 0.002184867 0.000121589 0.003747186 8 1 0.000595160 0.000085337 -0.000385546 9 6 0.007585783 -0.000551232 0.005696893 10 1 0.000996167 -0.000330408 0.000859069 11 1 0.000023288 0.003090602 0.002113889 12 6 -0.007092677 0.000087043 -0.007856766 13 1 -0.000856540 -0.000954286 -0.000991683 14 1 -0.000599663 0.001071092 -0.000358762 15 6 -0.001398398 -0.003530996 0.003096746 16 1 0.001377443 -0.002486479 -0.002833410 17 6 0.001001762 0.007524534 -0.000368828 18 1 -0.000661196 0.000240742 0.000301124 19 8 -0.001184549 0.005157912 0.000360868 20 8 -0.000140133 0.002112200 -0.000380268 21 8 -0.000124987 -0.014769566 -0.001129035 22 6 0.004228343 0.003187411 0.002424481 23 6 -0.002577728 0.003536036 -0.001870005 ------------------------------------------------------------------- Cartesian Forces: Max 0.014769566 RMS 0.003373518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008742879 RMS 0.001729710 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 11 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07208 -0.00335 -0.00016 0.00679 0.00767 Eigenvalues --- 0.01108 0.01174 0.01299 0.01553 0.01662 Eigenvalues --- 0.01899 0.02145 0.02317 0.02449 0.02988 Eigenvalues --- 0.03296 0.03315 0.03710 0.03778 0.03865 Eigenvalues --- 0.03928 0.04142 0.04259 0.04683 0.05276 Eigenvalues --- 0.05358 0.05877 0.06453 0.07012 0.07701 Eigenvalues --- 0.08471 0.08965 0.10537 0.10724 0.10818 Eigenvalues --- 0.11802 0.12358 0.14797 0.15514 0.21139 Eigenvalues --- 0.25053 0.27597 0.28447 0.29779 0.30483 Eigenvalues --- 0.31169 0.33119 0.36212 0.38002 0.38362 Eigenvalues --- 0.38590 0.39272 0.40109 0.40441 0.40930 Eigenvalues --- 0.41606 0.43141 0.44610 0.44922 0.49117 Eigenvalues --- 0.56443 0.95953 0.971701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 D12 1 0.56069 0.48767 -0.16290 -0.15758 0.15523 R2 R3 D75 D73 D35 1 0.14871 -0.14771 -0.13000 0.12952 -0.12898 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00257 0.00048 0.00118 -0.07208 2 R2 -0.04891 0.14871 0.00018 -0.00335 3 R3 0.05602 -0.14771 0.00010 -0.00016 4 R4 -0.00257 0.00223 -0.00008 0.00679 5 R5 0.05838 -0.15758 -0.00020 0.00767 6 R6 -0.00275 0.00264 0.00011 0.01108 7 R7 0.00671 -0.01205 -0.00001 0.01174 8 R8 -0.35737 0.48767 -0.00089 0.01299 9 R9 -0.00268 -0.00352 0.00067 0.01553 10 R10 0.00203 -0.02347 0.00021 0.01662 11 R11 -0.28299 0.56069 0.00081 0.01899 12 R12 -0.00472 0.00174 0.00051 0.02145 13 R13 0.00621 -0.00088 -0.00018 0.02317 14 R14 0.01016 0.01254 -0.00011 0.02449 15 R15 0.19794 0.04484 -0.00094 0.02988 16 R16 -0.00437 0.00072 0.00058 0.03296 17 R17 -0.00467 0.00337 0.00038 0.03315 18 R18 -0.01776 0.00604 -0.00002 0.03710 19 R19 0.04906 -0.16290 0.00029 0.03778 20 R20 0.00024 0.01629 0.00052 0.03865 21 R21 -0.00184 -0.01107 -0.00103 0.03928 22 R22 0.00453 0.00833 -0.00053 0.04142 23 R23 0.00322 -0.00023 -0.00018 0.04259 24 R24 0.00319 -0.00276 0.00016 0.04683 25 R25 0.00914 0.00970 -0.00151 0.05276 26 R26 0.00184 0.01287 0.00013 0.05358 27 A1 0.01102 -0.03875 -0.00090 0.05877 28 A2 0.01069 0.02975 0.00125 0.06453 29 A3 -0.02074 0.01186 0.00047 0.07012 30 A4 0.01051 -0.04464 -0.00082 0.07701 31 A5 -0.01862 0.02757 -0.00281 0.08471 32 A6 0.01000 0.02176 -0.00186 0.08965 33 A7 -0.01572 0.03164 0.00135 0.10537 34 A8 -0.02984 0.02296 0.00242 0.10724 35 A9 0.05540 -0.04576 0.00105 0.10818 36 A10 -0.01126 -0.00880 -0.00498 0.11802 37 A11 0.00511 -0.01424 -0.00155 0.12358 38 A12 0.07462 -0.04900 0.00734 0.14797 39 A13 -0.01127 0.01162 -0.00089 0.15514 40 A14 -0.03894 0.03588 -0.00058 0.21139 41 A15 0.09001 -0.08189 0.00480 0.25053 42 A16 -0.00095 0.00454 0.00541 0.27597 43 A17 0.03216 -0.01642 -0.00077 0.28447 44 A18 0.02165 -0.04844 -0.00008 0.29779 45 A19 0.03173 -0.01973 -0.00741 0.30483 46 A20 -0.01701 -0.01321 0.00712 0.31169 47 A21 -0.03063 0.02771 -0.00028 0.33119 48 A22 -0.00910 0.01539 0.00951 0.36212 49 A23 -0.01053 -0.02548 0.00436 0.38002 50 A24 0.03587 0.01408 0.00110 0.38362 51 A25 -0.07480 0.07286 -0.00008 0.38590 52 A26 -0.00897 0.00978 0.00006 0.39272 53 A27 0.01240 0.00272 0.00014 0.40109 54 A28 -0.00845 -0.00631 -0.00108 0.40441 55 A29 0.00102 0.00712 0.00049 0.40930 56 A30 0.00235 -0.01144 -0.00049 0.41606 57 A31 0.00209 -0.00307 0.00102 0.43141 58 A32 0.09126 -0.07095 0.00003 0.44610 59 A33 0.02108 -0.00768 0.00712 0.44922 60 A34 0.04730 -0.02427 0.00407 0.49117 61 A35 -0.05661 0.02964 0.00162 0.56443 62 A36 -0.02996 0.00576 -0.00245 0.95953 63 A37 -0.00187 0.02129 0.00655 0.97170 64 A38 -0.06902 0.04420 0.000001000.00000 65 A39 -0.00763 -0.00690 0.000001000.00000 66 A40 0.09559 -0.09721 0.000001000.00000 67 A41 0.05682 -0.03810 0.000001000.00000 68 A42 -0.03389 0.03401 0.000001000.00000 69 A43 -0.01354 0.03237 0.000001000.00000 70 A44 -0.02193 0.00121 0.000001000.00000 71 A45 0.00115 -0.01945 0.000001000.00000 72 A46 -0.00853 0.00190 0.000001000.00000 73 A47 0.00269 -0.01485 0.000001000.00000 74 A48 0.00585 0.01293 0.000001000.00000 75 A49 -0.01193 0.01001 0.000001000.00000 76 A50 0.01047 -0.01881 0.000001000.00000 77 A51 0.00159 0.00870 0.000001000.00000 78 D1 0.05852 -0.02343 0.000001000.00000 79 D2 0.04517 -0.05655 0.000001000.00000 80 D3 0.06595 -0.00130 0.000001000.00000 81 D4 0.05260 -0.03442 0.000001000.00000 82 D5 -0.02607 0.02144 0.000001000.00000 83 D6 0.12313 -0.09443 0.000001000.00000 84 D7 0.00996 -0.01531 0.000001000.00000 85 D8 -0.03354 0.00611 0.000001000.00000 86 D9 0.11566 -0.10976 0.000001000.00000 87 D10 0.00249 -0.03064 0.000001000.00000 88 D11 -0.00523 -0.01192 0.000001000.00000 89 D12 -0.16885 0.15523 0.000001000.00000 90 D13 -0.09603 0.05519 0.000001000.00000 91 D14 -0.01867 -0.03848 0.000001000.00000 92 D15 -0.18229 0.12868 0.000001000.00000 93 D16 -0.10947 0.02864 0.000001000.00000 94 D17 -0.17091 0.09434 0.000001000.00000 95 D18 -0.17269 0.09482 0.000001000.00000 96 D19 -0.16134 0.12372 0.000001000.00000 97 D20 -0.02524 -0.02761 0.000001000.00000 98 D21 -0.02701 -0.02712 0.000001000.00000 99 D22 -0.01567 0.00177 0.000001000.00000 100 D23 -0.06876 0.01704 0.000001000.00000 101 D24 -0.07054 0.01753 0.000001000.00000 102 D25 -0.05919 0.04642 0.000001000.00000 103 D26 0.01930 0.00329 0.000001000.00000 104 D27 0.03707 0.00280 0.000001000.00000 105 D28 0.01215 -0.00783 0.000001000.00000 106 D29 0.01822 0.02125 0.000001000.00000 107 D30 0.03598 0.02077 0.000001000.00000 108 D31 0.01106 0.01014 0.000001000.00000 109 D32 0.02524 -0.00230 0.000001000.00000 110 D33 0.04300 -0.00279 0.000001000.00000 111 D34 0.01808 -0.01342 0.000001000.00000 112 D35 0.11047 -0.12898 0.000001000.00000 113 D36 0.11436 -0.11074 0.000001000.00000 114 D37 0.11868 -0.11663 0.000001000.00000 115 D38 -0.04892 0.03324 0.000001000.00000 116 D39 -0.04503 0.05148 0.000001000.00000 117 D40 -0.04071 0.04559 0.000001000.00000 118 D41 -0.00174 -0.00942 0.000001000.00000 119 D42 0.00215 0.00882 0.000001000.00000 120 D43 0.00647 0.00293 0.000001000.00000 121 D44 0.06294 -0.01601 0.000001000.00000 122 D45 0.06681 -0.01673 0.000001000.00000 123 D46 0.06800 0.00226 0.000001000.00000 124 D47 0.04780 -0.00638 0.000001000.00000 125 D48 0.05167 -0.00711 0.000001000.00000 126 D49 0.05286 0.01188 0.000001000.00000 127 D50 0.04040 -0.00007 0.000001000.00000 128 D51 0.04427 -0.00079 0.000001000.00000 129 D52 0.04545 0.01820 0.000001000.00000 130 D53 0.00495 0.05474 0.000001000.00000 131 D54 0.02868 0.03309 0.000001000.00000 132 D55 0.03009 0.01865 0.000001000.00000 133 D56 0.04442 -0.00547 0.000001000.00000 134 D57 0.03404 -0.02095 0.000001000.00000 135 D58 0.02953 -0.01472 0.000001000.00000 136 D59 0.03173 0.02041 0.000001000.00000 137 D60 0.02135 0.00493 0.000001000.00000 138 D61 0.01684 0.01115 0.000001000.00000 139 D62 0.02851 0.00810 0.000001000.00000 140 D63 0.01813 -0.00738 0.000001000.00000 141 D64 0.01362 -0.00116 0.000001000.00000 142 D65 -0.11020 0.03914 0.000001000.00000 143 D66 0.11467 -0.03563 0.000001000.00000 144 D67 -0.07171 0.09001 0.000001000.00000 145 D68 -0.04977 0.01029 0.000001000.00000 146 D69 0.05538 -0.10866 0.000001000.00000 147 D70 -0.10489 0.04281 0.000001000.00000 148 D71 -0.16111 0.09699 0.000001000.00000 149 D72 -0.05597 -0.02195 0.000001000.00000 150 D73 -0.21624 0.12952 0.000001000.00000 151 D74 0.01169 -0.01105 0.000001000.00000 152 D75 0.11683 -0.13000 0.000001000.00000 153 D76 -0.04344 0.02147 0.000001000.00000 154 D77 0.11475 -0.00990 0.000001000.00000 155 D78 0.11584 -0.01431 0.000001000.00000 156 D79 0.24220 -0.10584 0.000001000.00000 157 D80 0.24329 -0.11025 0.000001000.00000 158 D81 0.07340 0.00135 0.000001000.00000 159 D82 0.07449 -0.00307 0.000001000.00000 160 D83 -0.02061 -0.01346 0.000001000.00000 161 D84 -0.01010 -0.02046 0.000001000.00000 162 D85 -0.01054 -0.02620 0.000001000.00000 163 D86 -0.00002 -0.03320 0.000001000.00000 164 D87 -0.16376 0.12461 0.000001000.00000 165 D88 -0.15324 0.11762 0.000001000.00000 166 D89 -0.07448 -0.01738 0.000001000.00000 167 D90 -0.07366 -0.02089 0.000001000.00000 168 D91 0.04669 0.03180 0.000001000.00000 169 D92 0.05482 0.02635 0.000001000.00000 RFO step: Lambda0=1.928464846D-05 Lambda=-3.37312963D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.03652598 RMS(Int)= 0.00478443 Iteration 2 RMS(Cart)= 0.00478176 RMS(Int)= 0.00038392 Iteration 3 RMS(Cart)= 0.00001192 RMS(Int)= 0.00038376 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08011 0.00034 0.00000 -0.00022 -0.00022 2.07989 R2 2.63153 0.00559 0.00000 0.01504 0.01515 2.64668 R3 2.62211 0.00755 0.00000 0.01326 0.01328 2.63539 R4 2.08007 0.00045 0.00000 -0.00001 -0.00001 2.08005 R5 2.63188 -0.00236 0.00000 -0.00139 -0.00131 2.63056 R6 2.08423 -0.00002 0.00000 -0.00099 -0.00099 2.08323 R7 2.80401 0.00440 0.00000 0.01471 0.01490 2.81891 R8 4.05604 -0.00058 0.00000 -0.02304 -0.02257 4.03347 R9 2.08262 -0.00016 0.00000 -0.00005 -0.00005 2.08257 R10 2.83045 -0.00538 0.00000 -0.02022 -0.02011 2.81033 R11 4.14427 0.00060 0.00000 0.00940 0.00890 4.15317 R12 2.12881 0.00041 0.00000 0.00061 0.00061 2.12942 R13 2.11498 0.00200 0.00000 0.00543 0.00592 2.12090 R14 2.87720 0.00080 0.00000 0.00269 0.00324 2.88044 R15 4.38535 0.00035 0.00000 0.26867 0.26858 4.65393 R16 2.12080 -0.00047 0.00000 0.00200 0.00200 2.12281 R17 2.12752 -0.00072 0.00000 -0.00021 -0.00021 2.12731 R18 2.07451 -0.00189 0.00000 -0.01214 -0.01295 2.06156 R19 2.67117 -0.00420 0.00000 -0.01115 -0.01192 2.65926 R20 2.82087 -0.00015 0.00000 0.00223 0.00220 2.82307 R21 2.06362 -0.00022 0.00000 -0.00062 -0.00062 2.06300 R22 2.80638 0.00075 0.00000 0.00073 0.00071 2.80709 R23 2.30524 0.00494 0.00000 0.00070 0.00070 2.30594 R24 2.30595 -0.00171 0.00000 0.00016 0.00016 2.30610 R25 2.63764 0.00874 0.00000 0.01640 0.01647 2.65411 R26 2.68484 -0.00729 0.00000 -0.03067 -0.03060 2.65424 A1 2.10233 0.00036 0.00000 -0.00290 -0.00286 2.09947 A2 2.10893 0.00081 0.00000 -0.00148 -0.00136 2.10756 A3 2.05945 -0.00123 0.00000 0.00253 0.00229 2.06174 A4 2.09502 0.00078 0.00000 -0.00035 -0.00028 2.09474 A5 2.07381 -0.00094 0.00000 -0.00401 -0.00419 2.06962 A6 2.10146 0.00016 0.00000 0.00380 0.00386 2.10532 A7 2.08814 0.00053 0.00000 0.01104 0.01094 2.09908 A8 2.08056 0.00039 0.00000 -0.00035 -0.00019 2.08037 A9 1.68207 -0.00039 0.00000 -0.03156 -0.03166 1.65041 A10 2.03526 -0.00058 0.00000 -0.01260 -0.01263 2.02263 A11 1.72788 -0.00006 0.00000 -0.00152 -0.00098 1.72690 A12 1.67525 -0.00036 0.00000 0.03861 0.03838 1.71363 A13 2.09527 -0.00105 0.00000 -0.00424 -0.00425 2.09102 A14 2.10385 0.00103 0.00000 -0.00136 -0.00167 2.10218 A15 1.68508 0.00069 0.00000 -0.00360 -0.00346 1.68161 A16 2.02949 -0.00004 0.00000 0.00796 0.00828 2.03777 A17 1.69845 0.00125 0.00000 0.01458 0.01447 1.71292 A18 1.63708 -0.00174 0.00000 -0.01749 -0.01765 1.61942 A19 1.85889 0.00190 0.00000 0.00650 0.00700 1.86589 A20 1.92585 0.00019 0.00000 0.00376 0.00389 1.92975 A21 2.01213 -0.00477 0.00000 -0.02699 -0.02773 1.98440 A22 1.86929 -0.00099 0.00000 -0.01592 -0.01636 1.85292 A23 1.90477 0.00106 0.00000 -0.00089 -0.00143 1.90334 A24 1.88785 0.00276 0.00000 0.03287 0.03401 1.92186 A25 1.72610 -0.00145 0.00000 -0.07190 -0.07084 1.65526 A26 1.95239 0.00563 0.00000 0.03161 0.03159 1.98399 A27 1.93814 -0.00297 0.00000 -0.01569 -0.01572 1.92242 A28 1.88110 -0.00126 0.00000 -0.00130 -0.00124 1.87985 A29 1.91552 -0.00138 0.00000 -0.00680 -0.00633 1.90919 A30 1.92089 -0.00148 0.00000 -0.01083 -0.01133 1.90956 A31 1.85291 0.00121 0.00000 0.00133 0.00123 1.85414 A32 1.56572 -0.00054 0.00000 -0.00557 -0.00546 1.56026 A33 1.88939 0.00045 0.00000 0.00876 0.00823 1.89762 A34 1.75001 -0.00010 0.00000 0.01360 0.01416 1.76416 A35 2.20770 -0.00029 0.00000 0.00694 0.00652 2.21422 A36 2.08376 0.00031 0.00000 -0.01064 -0.01033 2.07343 A37 1.86142 0.00011 0.00000 -0.00490 -0.00495 1.85647 A38 1.76035 0.00202 0.00000 -0.01926 -0.02010 1.74025 A39 1.86105 0.00136 0.00000 -0.00188 -0.00228 1.85877 A40 1.53561 0.00012 0.00000 0.00289 0.00303 1.53865 A41 1.74402 -0.00167 0.00000 -0.00937 -0.00910 1.73492 A42 2.20870 -0.00109 0.00000 0.00148 0.00130 2.21000 A43 1.86919 0.00138 0.00000 0.00373 0.00389 1.87307 A44 2.10923 -0.00031 0.00000 -0.00197 -0.00197 2.10726 A45 1.88426 -0.00072 0.00000 -0.00056 -0.00069 1.88357 A46 2.34916 -0.00104 0.00000 0.00007 0.00013 2.34929 A47 1.91045 -0.00198 0.00000 -0.00356 -0.00375 1.90670 A48 2.02357 0.00302 0.00000 0.00345 0.00352 2.02709 A49 2.35398 0.00086 0.00000 0.00279 0.00287 2.35686 A50 1.89918 0.00121 0.00000 0.00468 0.00450 1.90368 A51 2.02991 -0.00207 0.00000 -0.00750 -0.00741 2.02250 D1 -0.00027 0.00011 0.00000 0.02532 0.02538 0.02512 D2 -2.97069 0.00015 0.00000 0.02861 0.02891 -2.94178 D3 2.97364 -0.00016 0.00000 0.01291 0.01286 2.98650 D4 0.00321 -0.00012 0.00000 0.01620 0.01639 0.01960 D5 -0.01418 0.00040 0.00000 -0.01957 -0.01954 -0.03371 D6 -2.72487 -0.00034 0.00000 -0.01158 -0.01159 -2.73645 D7 1.80383 0.00023 0.00000 -0.03792 -0.03760 1.76623 D8 -2.98742 0.00072 0.00000 -0.00697 -0.00681 -2.99423 D9 0.58507 -0.00002 0.00000 0.00102 0.00114 0.58622 D10 -1.16941 0.00055 0.00000 -0.02532 -0.02487 -1.19428 D11 2.92568 0.00062 0.00000 0.00050 0.00018 2.92586 D12 -0.57768 0.00039 0.00000 0.00964 0.00949 -0.56819 D13 1.13876 -0.00103 0.00000 -0.01346 -0.01371 1.12505 D14 -0.04410 0.00060 0.00000 0.00422 0.00415 -0.03995 D15 2.73573 0.00038 0.00000 0.01337 0.01347 2.74919 D16 -1.83102 -0.00104 0.00000 -0.00973 -0.00974 -1.84076 D17 1.52388 0.00055 0.00000 -0.04623 -0.04638 1.47750 D18 -2.73625 0.00053 0.00000 -0.05952 -0.05986 -2.79611 D19 -0.59156 0.00081 0.00000 -0.03279 -0.03232 -0.62388 D20 -1.19959 -0.00043 0.00000 -0.04410 -0.04434 -1.24393 D21 0.82347 -0.00044 0.00000 -0.05738 -0.05782 0.76565 D22 2.96816 -0.00016 0.00000 -0.03065 -0.03028 2.93787 D23 -3.00088 -0.00004 0.00000 -0.06035 -0.06073 -3.06161 D24 -0.97783 -0.00005 0.00000 -0.07364 -0.07421 -1.05204 D25 1.16686 0.00023 0.00000 -0.04690 -0.04667 1.12019 D26 -2.99474 -0.00038 0.00000 0.05785 0.05728 -2.93745 D27 1.04309 0.00005 0.00000 0.05041 0.05038 1.09347 D28 -0.90283 -0.00018 0.00000 0.04718 0.04695 -0.85588 D29 -0.87526 0.00006 0.00000 0.06095 0.06066 -0.81460 D30 -3.12062 0.00049 0.00000 0.05350 0.05376 -3.06686 D31 1.21664 0.00026 0.00000 0.05027 0.05033 1.26696 D32 1.18779 -0.00063 0.00000 0.05674 0.05676 1.24455 D33 -1.05756 -0.00021 0.00000 0.04929 0.04985 -1.00771 D34 -3.00349 -0.00044 0.00000 0.04606 0.04642 -2.95707 D35 0.52028 0.00110 0.00000 -0.03877 -0.03933 0.48095 D36 2.66694 0.00119 0.00000 -0.03627 -0.03649 2.63045 D37 -1.59359 0.00030 0.00000 -0.04395 -0.04415 -1.63774 D38 -2.97001 0.00066 0.00000 -0.03230 -0.03272 -3.00273 D39 -0.82334 0.00076 0.00000 -0.02981 -0.02988 -0.85322 D40 1.19931 -0.00014 0.00000 -0.03749 -0.03753 1.16177 D41 -1.22324 0.00118 0.00000 -0.02363 -0.02430 -1.24754 D42 0.92343 0.00127 0.00000 -0.02114 -0.02146 0.90197 D43 2.94608 0.00038 0.00000 -0.02882 -0.02912 2.91696 D44 -0.96392 -0.00159 0.00000 0.03541 0.03511 -0.92880 D45 3.09067 -0.00073 0.00000 0.03318 0.03311 3.12377 D46 0.97916 -0.00032 0.00000 0.03525 0.03514 1.01430 D47 -3.08498 -0.00092 0.00000 0.03747 0.03717 -3.04781 D48 0.96961 -0.00006 0.00000 0.03523 0.03516 1.00476 D49 -1.14190 0.00034 0.00000 0.03730 0.03719 -1.10471 D50 1.15402 -0.00075 0.00000 0.03044 0.03000 1.18402 D51 -1.07458 0.00012 0.00000 0.02821 0.02800 -1.04659 D52 3.09709 0.00052 0.00000 0.03028 0.03003 3.12712 D53 0.56736 -0.00020 0.00000 0.01974 0.01796 0.58532 D54 2.58390 0.00161 0.00000 0.02051 0.01912 2.60302 D55 -1.64833 0.00376 0.00000 0.02805 0.02613 -1.62221 D56 0.04653 -0.00038 0.00000 0.04952 0.04969 0.09622 D57 -2.11291 0.00050 0.00000 0.05248 0.05241 -2.06050 D58 2.13720 0.00071 0.00000 0.06117 0.06106 2.19826 D59 -2.04386 -0.00043 0.00000 0.05986 0.05993 -1.98393 D60 2.07988 0.00044 0.00000 0.06282 0.06265 2.14253 D61 0.04681 0.00065 0.00000 0.07151 0.07130 0.11811 D62 2.21131 -0.00135 0.00000 0.06121 0.06138 2.27269 D63 0.05186 -0.00047 0.00000 0.06417 0.06410 0.11596 D64 -1.98121 -0.00026 0.00000 0.07285 0.07274 -1.90846 D65 0.38969 0.00017 0.00000 -0.01128 -0.01128 0.37841 D66 1.27209 -0.00096 0.00000 0.01184 0.01255 1.28463 D67 -2.46878 -0.00062 0.00000 -0.00833 -0.00766 -2.47644 D68 -0.03755 -0.00079 0.00000 -0.05079 -0.05097 -0.08851 D69 1.70989 -0.00001 0.00000 -0.04785 -0.04825 1.66164 D70 -1.89220 -0.00002 0.00000 -0.04102 -0.04139 -1.93360 D71 -1.84797 -0.00028 0.00000 -0.05426 -0.05400 -1.90197 D72 -0.10054 0.00049 0.00000 -0.05132 -0.05128 -0.15182 D73 2.58056 0.00048 0.00000 -0.04449 -0.04443 2.53613 D74 1.83225 -0.00066 0.00000 -0.03391 -0.03368 1.79857 D75 -2.70350 0.00011 0.00000 -0.03097 -0.03096 -2.73446 D76 -0.02241 0.00010 0.00000 -0.02414 -0.02411 -0.04651 D77 -1.15079 0.00006 0.00000 0.05266 0.05236 -1.09842 D78 1.98648 0.00022 0.00000 0.04026 0.03984 2.02632 D79 0.51628 -0.00056 0.00000 0.05155 0.05163 0.56791 D80 -2.62964 -0.00040 0.00000 0.03915 0.03911 -2.59053 D81 -3.11835 -0.00043 0.00000 0.03923 0.03929 -3.07906 D82 0.01891 -0.00026 0.00000 0.02683 0.02677 0.04568 D83 1.24157 -0.00098 0.00000 0.02154 0.02180 1.26337 D84 -1.91767 -0.00116 0.00000 0.01891 0.01918 -1.89849 D85 -3.10491 0.00026 0.00000 0.01691 0.01687 -3.08804 D86 0.01903 0.00008 0.00000 0.01428 0.01425 0.03328 D87 -0.39218 -0.00003 0.00000 0.02425 0.02415 -0.36803 D88 2.73176 -0.00022 0.00000 0.02162 0.02153 2.75329 D89 -0.00696 0.00029 0.00000 -0.01795 -0.01803 -0.02499 D90 3.13120 0.00042 0.00000 -0.02777 -0.02796 3.10324 D91 -0.00712 -0.00020 0.00000 0.00275 0.00289 -0.00423 D92 3.12052 -0.00032 0.00000 0.00076 0.00092 3.12144 Item Value Threshold Converged? Maximum Force 0.008743 0.000450 NO RMS Force 0.001730 0.000300 NO Maximum Displacement 0.200262 0.001800 NO RMS Displacement 0.037767 0.001200 NO Predicted change in Energy=-1.202950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.644987 0.206304 0.117462 2 1 0 -2.178516 0.821871 -0.622681 3 6 0 -1.593850 -1.185872 -0.026760 4 1 0 -2.068170 -1.667290 -0.895572 5 6 0 -1.200884 0.759692 1.318052 6 1 0 -1.352434 1.831752 1.525422 7 6 0 -1.126501 -1.949114 1.039449 8 1 0 -1.265232 -3.042379 1.032859 9 6 0 -0.073932 0.108328 2.046666 10 1 0 0.880001 0.503558 1.595476 11 1 0 -0.065047 0.425132 3.123323 12 6 0 -0.078274 -1.412723 1.947835 13 1 0 -0.194161 -1.852832 2.974857 14 1 0 0.919818 -1.765586 1.565015 15 6 0 -2.809530 -0.032852 2.475588 16 1 0 -2.514040 0.610548 3.305561 17 6 0 -2.747260 -1.438048 2.433044 18 1 0 -2.273615 -2.091507 3.168193 19 8 0 -4.466469 1.426184 1.289547 20 8 0 -4.360595 -2.999615 1.328627 21 8 0 -4.629545 -0.794609 1.173730 22 6 0 -3.984728 0.361902 1.642028 23 6 0 -3.909552 -1.908283 1.636483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100631 0.000000 3 C 1.400561 2.174394 0.000000 4 H 2.171561 2.506506 1.100716 0.000000 5 C 1.394590 2.173953 2.397532 3.397434 0.000000 6 H 2.170258 2.513288 3.402001 4.314718 1.102399 7 C 2.400982 3.398202 1.392033 2.170362 2.724111 8 H 3.396484 4.302015 2.162729 2.500885 3.813294 9 C 2.489907 3.473303 2.878229 3.973232 1.491702 10 H 2.940825 3.791580 3.406724 4.428275 2.114865 11 H 3.402837 4.319340 3.854296 4.954014 2.158949 12 C 2.902775 4.001498 2.499492 3.479864 2.525127 13 H 3.809152 4.902446 3.378412 4.304248 3.253271 14 H 3.544289 4.591364 3.031228 3.871980 3.306871 15 C 2.640855 3.275363 3.011492 3.819126 2.134422 16 H 3.329061 3.948205 3.895926 4.799674 2.386801 17 C 3.046444 3.842937 2.728477 3.404908 2.909389 18 H 3.870668 4.782003 3.389688 4.091009 3.564142 19 O 3.289780 3.042456 4.099688 4.482874 3.333027 20 O 4.372570 4.813817 3.575139 3.460833 4.910832 21 O 3.320409 3.442040 3.287812 3.406497 3.767279 22 C 2.796945 2.933066 3.301024 3.772297 2.830721 23 C 3.450675 3.943862 2.941212 3.140074 3.815281 6 7 8 9 10 6 H 0.000000 7 C 3.818660 0.000000 8 H 4.899732 1.102051 0.000000 9 C 2.208269 2.521003 3.517663 0.000000 10 H 2.598610 3.217269 4.182371 1.126840 0.000000 11 H 2.487817 3.332606 4.223045 1.122334 1.798216 12 C 3.511201 1.487165 2.214007 1.524265 2.171308 13 H 4.125362 2.150425 2.516658 2.173049 2.934124 14 H 4.255060 2.120689 2.586084 2.175105 2.269698 15 C 2.550037 2.926968 3.677442 2.772616 3.830792 16 H 2.451441 3.689498 4.479796 2.791266 3.802020 17 C 3.668911 2.197761 2.594379 3.112434 4.198616 18 H 4.351923 2.422333 2.545711 3.306918 4.376425 19 O 3.149181 4.755058 5.502895 4.648048 5.434112 20 O 5.694723 3.412703 3.109756 5.343255 6.309301 21 O 4.214370 3.690830 4.048569 4.725560 5.676108 22 C 3.017123 3.724696 4.399531 3.939842 4.867014 23 C 4.532002 2.846663 2.939892 4.352809 5.362693 11 12 13 14 15 11 H 0.000000 12 C 2.181664 0.000000 13 H 2.286445 1.123343 0.000000 14 H 2.863132 1.125722 1.798948 0.000000 15 C 2.856833 3.105209 3.225174 4.211834 0.000000 16 H 2.462754 3.445287 3.399918 4.524035 1.090932 17 C 3.337992 2.712850 2.642711 3.782620 1.407219 18 H 3.348621 2.601835 2.102017 3.588094 2.237179 19 O 4.872100 5.267731 5.643122 6.267006 2.506178 20 O 5.779408 4.608679 4.624322 5.427842 3.538786 21 O 5.111098 4.657829 4.902705 5.647240 2.363803 22 C 4.190720 4.301534 4.588015 5.346654 1.493903 23 C 4.736637 3.875720 3.949487 4.832006 2.330534 16 17 18 19 20 16 H 0.000000 17 C 2.238844 0.000000 18 H 2.716206 1.091693 0.000000 19 O 2.922594 3.530876 4.551052 0.000000 20 O 4.511242 2.502215 2.926457 4.427237 0.000000 21 O 3.315800 2.354332 3.348169 2.229782 2.226742 22 C 2.234299 2.323113 3.358021 1.220251 3.396954 23 C 3.328330 1.485447 2.248554 3.398410 1.220337 21 22 23 21 O 0.000000 22 C 1.404496 0.000000 23 C 1.404564 2.271436 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 0.857809 -0.834213 1.335862 2 1 0 0.351294 -1.494886 2.055822 3 6 0 0.798692 0.556524 1.490542 4 1 0 0.264010 0.993006 2.347965 5 6 0 1.377518 -1.341857 0.145451 6 1 0 1.314049 -2.420477 -0.073262 7 6 0 1.237520 1.362261 0.443654 8 1 0 1.015911 2.441759 0.453188 9 6 0 2.472425 -0.600594 -0.545115 10 1 0 3.440096 -0.926263 -0.068334 11 1 0 2.536757 -0.906426 -1.623059 12 6 0 2.349536 0.914830 -0.436622 13 1 0 2.230498 1.353809 -1.463766 14 1 0 3.306317 1.339016 -0.022028 15 6 0 -0.252319 -0.663531 -1.054242 16 1 0 0.115314 -1.275420 -1.879209 17 6 0 -0.298366 0.741918 -1.000779 18 1 0 0.145436 1.435788 -1.717283 19 8 0 -1.827360 -2.254281 0.072561 20 8 0 -2.057295 2.166976 0.065269 21 8 0 -2.162168 -0.053341 0.197840 22 6 0 -1.417887 -1.153505 -0.258554 23 6 0 -1.515777 1.115710 -0.236095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2661299 0.8588786 0.6506030 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 468.9273596198 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.010818 0.002650 -0.012868 Ang= -1.95 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) = -0.501893603744E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 0.000889806 -0.002523163 0.000224296 2 1 0.000564444 0.000065364 -0.000341935 3 6 0.000117680 0.000845122 0.001018054 4 1 0.000019819 -0.000018082 0.000025004 5 6 0.001673507 -0.001324993 -0.002128994 6 1 -0.001081792 -0.000216525 -0.000038781 7 6 -0.002652633 0.002186406 -0.002120981 8 1 0.000581134 -0.000035968 0.000398739 9 6 -0.000236736 -0.000245289 -0.000162026 10 1 0.000081910 -0.000260901 0.000074547 11 1 -0.001529749 -0.000527450 -0.000305560 12 6 0.001499620 0.001470652 0.001837842 13 1 0.000815196 -0.000699713 -0.000235183 14 1 0.000192118 0.000637420 -0.000318635 15 6 -0.003692617 -0.000031103 0.001086213 16 1 0.003753578 0.000153464 0.001281520 17 6 0.001376017 -0.000578672 0.000845013 18 1 -0.001107526 -0.000140244 0.000741559 19 8 -0.001235047 0.001645064 0.000962422 20 8 0.000367648 -0.002255066 -0.000300584 21 8 -0.003119706 0.002070578 -0.002533533 22 6 0.000872516 0.003190503 -0.000660497 23 6 0.001850813 -0.003407404 0.000651500 ------------------------------------------------------------------- Cartesian Forces: Max 0.003753578 RMS 0.001434904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005471627 RMS 0.000779306 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07201 -0.00253 0.00141 0.00701 0.00767 Eigenvalues --- 0.01108 0.01190 0.01296 0.01552 0.01669 Eigenvalues --- 0.01905 0.02143 0.02311 0.02447 0.02984 Eigenvalues --- 0.03297 0.03311 0.03703 0.03784 0.03870 Eigenvalues --- 0.03932 0.04146 0.04252 0.04702 0.05263 Eigenvalues --- 0.05351 0.05891 0.06456 0.07002 0.07690 Eigenvalues --- 0.08455 0.08997 0.10552 0.10734 0.10821 Eigenvalues --- 0.11842 0.12367 0.14953 0.15516 0.21133 Eigenvalues --- 0.25049 0.27776 0.28386 0.29792 0.30653 Eigenvalues --- 0.31308 0.33073 0.36480 0.37923 0.38245 Eigenvalues --- 0.38600 0.39281 0.40109 0.40442 0.40930 Eigenvalues --- 0.41617 0.43068 0.44590 0.44969 0.49317 Eigenvalues --- 0.56443 0.96025 0.971781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 D12 1 0.56105 0.48655 -0.16359 -0.15805 0.15527 R2 R3 D75 D35 D15 1 0.14987 -0.14613 -0.13113 -0.13007 0.12889 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00338 0.00047 0.00089 -0.07201 2 R2 -0.04975 0.14987 -0.00034 -0.00253 3 R3 0.05630 -0.14613 -0.00207 0.00141 4 R4 -0.00339 0.00223 -0.00105 0.00701 5 R5 0.06074 -0.15805 0.00000 0.00767 6 R6 -0.00357 0.00262 -0.00010 0.01108 7 R7 0.00918 -0.01365 -0.00091 0.01190 8 R8 -0.35648 0.48655 0.00123 0.01296 9 R9 -0.00353 -0.00352 0.00023 0.01552 10 R10 0.00383 -0.02358 -0.00053 0.01669 11 R11 -0.29080 0.56105 -0.00009 0.01905 12 R12 -0.00627 0.00176 0.00016 0.02143 13 R13 0.00508 -0.00187 0.00025 0.02311 14 R14 0.01167 0.01268 -0.00025 0.02447 15 R15 0.17460 0.05022 0.00007 0.02984 16 R16 -0.00588 0.00076 -0.00028 0.03297 17 R17 -0.00614 0.00336 0.00021 0.03311 18 R18 -0.01867 0.00677 -0.00015 0.03703 19 R19 0.05003 -0.16359 0.00091 0.03784 20 R20 0.00100 0.01580 -0.00015 0.03870 21 R21 -0.00239 -0.01109 -0.00013 0.03932 22 R22 0.00558 0.00880 -0.00127 0.04146 23 R23 0.00421 -0.00024 -0.00017 0.04252 24 R24 0.00420 -0.00278 -0.00163 0.04702 25 R25 0.01026 0.00963 0.00017 0.05263 26 R26 0.00468 0.01213 0.00024 0.05351 27 A1 0.01181 -0.03939 0.00087 0.05891 28 A2 0.01133 0.02945 -0.00071 0.06456 29 A3 -0.02174 0.01303 -0.00012 0.07002 30 A4 0.01047 -0.04408 -0.00083 0.07690 31 A5 -0.01786 0.02668 0.00068 0.08455 32 A6 0.00974 0.02218 0.00110 0.08997 33 A7 -0.01688 0.03114 -0.00049 0.10552 34 A8 -0.02982 0.02353 0.00046 0.10734 35 A9 0.05549 -0.04566 0.00035 0.10821 36 A10 -0.01155 -0.00824 0.00055 0.11842 37 A11 0.00950 -0.01348 0.00080 0.12367 38 A12 0.07190 -0.04937 -0.00100 0.14953 39 A13 -0.01237 0.01262 -0.00063 0.15516 40 A14 -0.03899 0.03375 -0.00150 0.21133 41 A15 0.09039 -0.08280 -0.00046 0.25049 42 A16 -0.00006 0.00450 -0.00204 0.27776 43 A17 0.03334 -0.01647 -0.00007 0.28386 44 A18 0.02402 -0.04729 -0.00264 0.29792 45 A19 0.03294 -0.01949 0.00320 0.30653 46 A20 -0.01600 -0.01586 -0.00088 0.31308 47 A21 -0.03029 0.02739 -0.00019 0.33073 48 A22 -0.00765 0.01552 -0.00164 0.36480 49 A23 -0.01085 -0.02623 -0.00123 0.37923 50 A24 0.03301 0.01648 0.00155 0.38245 51 A25 -0.06341 0.06828 0.00267 0.38600 52 A26 -0.01082 0.01125 0.00154 0.39281 53 A27 0.01341 0.00230 0.00009 0.40109 54 A28 -0.00879 -0.00676 -0.00132 0.40442 55 A29 0.00069 0.00647 0.00039 0.40930 56 A30 0.00327 -0.01162 0.00156 0.41617 57 A31 0.00299 -0.00298 -0.00039 0.43068 58 A32 0.09403 -0.06966 0.00024 0.44590 59 A33 0.01838 -0.00736 0.00019 0.44969 60 A34 0.04926 -0.02632 -0.00432 0.49317 61 A35 -0.05997 0.02992 0.00201 0.56443 62 A36 -0.02979 0.00623 0.00286 0.96025 63 A37 -0.00255 0.02231 0.00230 0.97178 64 A38 -0.07363 0.04584 0.000001000.00000 65 A39 -0.00561 -0.00734 0.000001000.00000 66 A40 0.09587 -0.09798 0.000001000.00000 67 A41 0.05779 -0.03696 0.000001000.00000 68 A42 -0.03590 0.03455 0.000001000.00000 69 A43 -0.01381 0.03165 0.000001000.00000 70 A44 -0.01985 0.00035 0.000001000.00000 71 A45 -0.00038 -0.01948 0.000001000.00000 72 A46 -0.01087 0.00226 0.000001000.00000 73 A47 0.00301 -0.01559 0.000001000.00000 74 A48 0.00788 0.01327 0.000001000.00000 75 A49 -0.01453 0.00985 0.000001000.00000 76 A50 0.01058 -0.01804 0.000001000.00000 77 A51 0.00412 0.00808 0.000001000.00000 78 D1 0.05758 -0.02256 0.000001000.00000 79 D2 0.04157 -0.05559 0.000001000.00000 80 D3 0.06736 -0.00015 0.000001000.00000 81 D4 0.05135 -0.03318 0.000001000.00000 82 D5 -0.02745 0.02177 0.000001000.00000 83 D6 0.12463 -0.09510 0.000001000.00000 84 D7 0.01435 -0.01554 0.000001000.00000 85 D8 -0.03731 0.00667 0.000001000.00000 86 D9 0.11478 -0.11020 0.000001000.00000 87 D10 0.00450 -0.03064 0.000001000.00000 88 D11 -0.00458 -0.01137 0.000001000.00000 89 D12 -0.17215 0.15527 0.000001000.00000 90 D13 -0.09636 0.05578 0.000001000.00000 91 D14 -0.02075 -0.03775 0.000001000.00000 92 D15 -0.18831 0.12889 0.000001000.00000 93 D16 -0.11252 0.02940 0.000001000.00000 94 D17 -0.16204 0.09376 0.000001000.00000 95 D18 -0.16095 0.09318 0.000001000.00000 96 D19 -0.15263 0.12326 0.000001000.00000 97 D20 -0.01539 -0.02738 0.000001000.00000 98 D21 -0.01429 -0.02797 0.000001000.00000 99 D22 -0.00597 0.00211 0.000001000.00000 100 D23 -0.06172 0.01677 0.000001000.00000 101 D24 -0.06063 0.01618 0.000001000.00000 102 D25 -0.05231 0.04626 0.000001000.00000 103 D26 0.01605 0.00442 0.000001000.00000 104 D27 0.03624 0.00360 0.000001000.00000 105 D28 0.01092 -0.00699 0.000001000.00000 106 D29 0.01346 0.02325 0.000001000.00000 107 D30 0.03366 0.02243 0.000001000.00000 108 D31 0.00833 0.01183 0.000001000.00000 109 D32 0.02207 -0.00123 0.000001000.00000 110 D33 0.04227 -0.00205 0.000001000.00000 111 D34 0.01694 -0.01264 0.000001000.00000 112 D35 0.12042 -0.13007 0.000001000.00000 113 D36 0.12373 -0.11169 0.000001000.00000 114 D37 0.12946 -0.11779 0.000001000.00000 115 D38 -0.04431 0.03303 0.000001000.00000 116 D39 -0.04101 0.05141 0.000001000.00000 117 D40 -0.03528 0.04531 0.000001000.00000 118 D41 0.00586 -0.00960 0.000001000.00000 119 D42 0.00917 0.00878 0.000001000.00000 120 D43 0.01490 0.00268 0.000001000.00000 121 D44 0.06178 -0.01498 0.000001000.00000 122 D45 0.06734 -0.01593 0.000001000.00000 123 D46 0.06729 0.00301 0.000001000.00000 124 D47 0.04601 -0.00493 0.000001000.00000 125 D48 0.05157 -0.00588 0.000001000.00000 126 D49 0.05152 0.01306 0.000001000.00000 127 D50 0.03727 0.00145 0.000001000.00000 128 D51 0.04283 0.00050 0.000001000.00000 129 D52 0.04278 0.01944 0.000001000.00000 130 D53 -0.00640 0.05607 0.000001000.00000 131 D54 0.02019 0.03375 0.000001000.00000 132 D55 0.02021 0.02006 0.000001000.00000 133 D56 0.03219 -0.00353 0.000001000.00000 134 D57 0.02189 -0.01947 0.000001000.00000 135 D58 0.01607 -0.01299 0.000001000.00000 136 D59 0.01744 0.02184 0.000001000.00000 137 D60 0.00714 0.00590 0.000001000.00000 138 D61 0.00133 0.01237 0.000001000.00000 139 D62 0.01430 0.00897 0.000001000.00000 140 D63 0.00400 -0.00697 0.000001000.00000 141 D64 -0.00181 -0.00049 0.000001000.00000 142 D65 -0.10455 0.04051 0.000001000.00000 143 D66 0.11216 -0.03689 0.000001000.00000 144 D67 -0.07512 0.08835 0.000001000.00000 145 D68 -0.05004 0.01198 0.000001000.00000 146 D69 0.05633 -0.10824 0.000001000.00000 147 D70 -0.10700 0.04384 0.000001000.00000 148 D71 -0.16154 0.09697 0.000001000.00000 149 D72 -0.05517 -0.02324 0.000001000.00000 150 D73 -0.21850 0.12884 0.000001000.00000 151 D74 0.01249 -0.01091 0.000001000.00000 152 D75 0.11887 -0.13113 0.000001000.00000 153 D76 -0.04446 0.02095 0.000001000.00000 154 D77 0.11568 -0.00909 0.000001000.00000 155 D78 0.11742 -0.01387 0.000001000.00000 156 D79 0.24621 -0.10392 0.000001000.00000 157 D80 0.24795 -0.10871 0.000001000.00000 158 D81 0.07643 0.00204 0.000001000.00000 159 D82 0.07817 -0.00275 0.000001000.00000 160 D83 -0.02663 -0.01274 0.000001000.00000 161 D84 -0.01515 -0.01996 0.000001000.00000 162 D85 -0.01393 -0.02604 0.000001000.00000 163 D86 -0.00245 -0.03325 0.000001000.00000 164 D87 -0.17084 0.12528 0.000001000.00000 165 D88 -0.15936 0.11806 0.000001000.00000 166 D89 -0.08002 -0.01701 0.000001000.00000 167 D90 -0.07883 -0.02086 0.000001000.00000 168 D91 0.05141 0.03221 0.000001000.00000 169 D92 0.06016 0.02664 0.000001000.00000 RFO step: Lambda0=1.101797706D-05 Lambda=-2.65504566D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.03463573 RMS(Int)= 0.00564429 Iteration 2 RMS(Cart)= 0.00601955 RMS(Int)= 0.00035096 Iteration 3 RMS(Cart)= 0.00001675 RMS(Int)= 0.00035067 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 -0.00001 0.00000 -0.00005 -0.00005 2.07985 R2 2.64668 -0.00205 0.00000 0.00152 0.00130 2.64797 R3 2.63539 -0.00033 0.00000 0.00156 0.00144 2.63684 R4 2.08005 -0.00002 0.00000 -0.00027 -0.00027 2.07979 R5 2.63056 -0.00138 0.00000 0.00214 0.00204 2.63260 R6 2.08323 -0.00007 0.00000 0.00001 0.00001 2.08325 R7 2.81891 -0.00063 0.00000 0.00330 0.00326 2.82217 R8 4.03347 0.00118 0.00000 0.01658 0.01718 4.05065 R9 2.08257 -0.00004 0.00000 0.00002 0.00002 2.08260 R10 2.81033 0.00144 0.00000 -0.00272 -0.00253 2.80780 R11 4.15317 0.00067 0.00000 -0.02890 -0.02901 4.12415 R12 2.12942 -0.00005 0.00000 -0.00154 -0.00154 2.12788 R13 2.12090 -0.00023 0.00000 0.00227 0.00244 2.12335 R14 2.88044 -0.00216 0.00000 0.00073 0.00103 2.88148 R15 4.65393 -0.00058 0.00000 -0.27904 -0.27931 4.37462 R16 2.12281 -0.00002 0.00000 -0.00061 -0.00061 2.12220 R17 2.12731 0.00008 0.00000 0.00031 0.00031 2.12762 R18 2.06156 0.00170 0.00000 -0.00025 -0.00080 2.06076 R19 2.65926 0.00132 0.00000 -0.00094 -0.00124 2.65802 R20 2.82307 0.00193 0.00000 -0.00443 -0.00451 2.81855 R21 2.06300 0.00010 0.00000 0.00091 0.00091 2.06391 R22 2.80709 0.00092 0.00000 0.00268 0.00264 2.80972 R23 2.30594 0.00164 0.00000 -0.00004 -0.00004 2.30590 R24 2.30610 0.00196 0.00000 0.00002 0.00002 2.30612 R25 2.65411 0.00300 0.00000 0.00678 0.00695 2.66106 R26 2.65424 0.00547 0.00000 -0.00598 -0.00579 2.64845 A1 2.09947 -0.00005 0.00000 -0.00083 -0.00070 2.09877 A2 2.10756 0.00007 0.00000 -0.00169 -0.00156 2.10601 A3 2.06174 -0.00001 0.00000 0.00332 0.00308 2.06482 A4 2.09474 0.00002 0.00000 0.00253 0.00268 2.09741 A5 2.06962 0.00008 0.00000 -0.00410 -0.00432 2.06530 A6 2.10532 -0.00004 0.00000 0.00195 0.00204 2.10736 A7 2.09908 0.00020 0.00000 -0.00424 -0.00439 2.09469 A8 2.08037 -0.00006 0.00000 0.01247 0.01238 2.09276 A9 1.65041 0.00041 0.00000 0.01653 0.01664 1.66705 A10 2.02263 -0.00013 0.00000 -0.00015 -0.00012 2.02251 A11 1.72690 -0.00071 0.00000 0.00070 0.00113 1.72803 A12 1.71363 0.00028 0.00000 -0.03701 -0.03749 1.67614 A13 2.09102 0.00017 0.00000 0.00225 0.00210 2.09312 A14 2.10218 0.00020 0.00000 -0.00979 -0.01017 2.09201 A15 1.68161 0.00043 0.00000 0.00283 0.00313 1.68475 A16 2.03777 -0.00054 0.00000 0.00057 0.00090 2.03867 A17 1.71292 -0.00025 0.00000 -0.00232 -0.00227 1.71065 A18 1.61942 0.00031 0.00000 0.01969 0.01932 1.63875 A19 1.86589 -0.00006 0.00000 0.00935 0.01008 1.87597 A20 1.92975 0.00003 0.00000 -0.00893 -0.00884 1.92091 A21 1.98440 0.00048 0.00000 -0.00385 -0.00544 1.97897 A22 1.85292 0.00029 0.00000 0.00146 0.00090 1.85383 A23 1.90334 -0.00041 0.00000 0.00120 0.00151 1.90485 A24 1.92186 -0.00035 0.00000 0.00152 0.00254 1.92440 A25 1.65526 0.00093 0.00000 0.06551 0.06577 1.72104 A26 1.98399 -0.00081 0.00000 0.00850 0.00722 1.99121 A27 1.92242 0.00009 0.00000 -0.00285 -0.00249 1.91992 A28 1.87985 0.00056 0.00000 -0.00559 -0.00517 1.87468 A29 1.90919 0.00071 0.00000 -0.00087 -0.00051 1.90868 A30 1.90956 -0.00027 0.00000 -0.00362 -0.00320 1.90636 A31 1.85414 -0.00025 0.00000 0.00410 0.00390 1.85804 A32 1.56026 0.00032 0.00000 -0.01004 -0.00972 1.55054 A33 1.89762 -0.00080 0.00000 -0.00961 -0.00994 1.88768 A34 1.76416 -0.00005 0.00000 -0.00101 -0.00086 1.76330 A35 2.21422 -0.00068 0.00000 -0.00138 -0.00213 2.21209 A36 2.07343 -0.00008 0.00000 0.01083 0.01113 2.08456 A37 1.85647 0.00102 0.00000 0.00296 0.00306 1.85953 A38 1.74025 -0.00015 0.00000 0.03339 0.03261 1.77286 A39 1.85877 -0.00038 0.00000 0.01274 0.01257 1.87134 A40 1.53865 0.00043 0.00000 0.00175 0.00179 1.54044 A41 1.73492 -0.00042 0.00000 -0.00050 -0.00032 1.73459 A42 2.21000 -0.00008 0.00000 -0.00396 -0.00421 2.20578 A43 1.87307 0.00061 0.00000 -0.00160 -0.00154 1.87153 A44 2.10726 -0.00043 0.00000 -0.00090 -0.00082 2.10644 A45 1.88357 -0.00023 0.00000 0.00014 0.00017 1.88374 A46 2.34929 -0.00012 0.00000 0.00220 0.00230 2.35159 A47 1.90670 -0.00069 0.00000 -0.00168 -0.00192 1.90477 A48 2.02709 0.00081 0.00000 -0.00039 -0.00029 2.02680 A49 2.35686 -0.00097 0.00000 -0.00093 -0.00084 2.35601 A50 1.90368 -0.00067 0.00000 0.00124 0.00106 1.90474 A51 2.02250 0.00164 0.00000 -0.00024 -0.00016 2.02234 D1 0.02512 -0.00006 0.00000 -0.01901 -0.01898 0.00614 D2 -2.94178 -0.00043 0.00000 -0.02170 -0.02174 -2.96353 D3 2.98650 0.00007 0.00000 -0.01418 -0.01396 2.97255 D4 0.01960 -0.00031 0.00000 -0.01687 -0.01672 0.00288 D5 -0.03371 0.00041 0.00000 0.01732 0.01716 -0.01655 D6 -2.73645 0.00042 0.00000 -0.00338 -0.00359 -2.74004 D7 1.76623 -0.00013 0.00000 0.02743 0.02776 1.79400 D8 -2.99423 0.00029 0.00000 0.01237 0.01202 -2.98221 D9 0.58622 0.00030 0.00000 -0.00833 -0.00873 0.57749 D10 -1.19428 -0.00025 0.00000 0.02248 0.02263 -1.17166 D11 2.92586 0.00061 0.00000 0.01012 0.01029 2.93615 D12 -0.56819 -0.00007 0.00000 -0.01248 -0.01207 -0.58026 D13 1.12505 0.00060 0.00000 0.01056 0.01052 1.13556 D14 -0.03995 0.00023 0.00000 0.00736 0.00745 -0.03250 D15 2.74919 -0.00045 0.00000 -0.01523 -0.01491 2.73428 D16 -1.84076 0.00021 0.00000 0.00780 0.00767 -1.83308 D17 1.47750 -0.00022 0.00000 0.07498 0.07479 1.55229 D18 -2.79611 0.00011 0.00000 0.07734 0.07689 -2.71922 D19 -0.62388 0.00004 0.00000 0.06939 0.06931 -0.55457 D20 -1.24393 -0.00029 0.00000 0.05635 0.05609 -1.18784 D21 0.76565 0.00004 0.00000 0.05871 0.05819 0.82384 D22 2.93787 -0.00003 0.00000 0.05076 0.05061 2.98848 D23 -3.06161 0.00040 0.00000 0.07545 0.07469 -2.98693 D24 -1.05204 0.00074 0.00000 0.07782 0.07679 -0.97525 D25 1.12019 0.00067 0.00000 0.06987 0.06921 1.18940 D26 -2.93745 -0.00097 0.00000 -0.03883 -0.03923 -2.97668 D27 1.09347 -0.00016 0.00000 -0.03052 -0.03042 1.06305 D28 -0.85588 -0.00099 0.00000 -0.03004 -0.03002 -0.88591 D29 -0.81460 -0.00081 0.00000 -0.03919 -0.03955 -0.85415 D30 -3.06686 0.00001 0.00000 -0.03088 -0.03073 -3.09760 D31 1.26696 -0.00082 0.00000 -0.03040 -0.03034 1.23662 D32 1.24455 -0.00104 0.00000 -0.04860 -0.04857 1.19598 D33 -1.00771 -0.00023 0.00000 -0.04029 -0.03976 -1.04747 D34 -2.95707 -0.00106 0.00000 -0.03981 -0.03936 -2.99643 D35 0.48095 0.00033 0.00000 0.07253 0.07252 0.55347 D36 2.63045 0.00074 0.00000 0.07537 0.07518 2.70564 D37 -1.63774 0.00079 0.00000 0.07562 0.07563 -1.56211 D38 -3.00273 -0.00019 0.00000 0.05101 0.05116 -2.95156 D39 -0.85322 0.00022 0.00000 0.05386 0.05383 -0.79939 D40 1.16177 0.00027 0.00000 0.05410 0.05427 1.21604 D41 -1.24754 -0.00039 0.00000 0.05875 0.05888 -1.18866 D42 0.90197 0.00002 0.00000 0.06160 0.06154 0.96351 D43 2.91696 0.00007 0.00000 0.06184 0.06199 2.97895 D44 -0.92880 -0.00006 0.00000 -0.02175 -0.02205 -0.95086 D45 3.12377 -0.00006 0.00000 -0.02057 -0.02067 3.10310 D46 1.01430 0.00032 0.00000 -0.01993 -0.02013 0.99417 D47 -3.04781 -0.00028 0.00000 -0.02423 -0.02446 -3.07227 D48 1.00476 -0.00028 0.00000 -0.02306 -0.02308 0.98169 D49 -1.10471 0.00010 0.00000 -0.02242 -0.02253 -1.12724 D50 1.18402 0.00024 0.00000 -0.02819 -0.02874 1.15528 D51 -1.04659 0.00024 0.00000 -0.02702 -0.02736 -1.07395 D52 3.12712 0.00063 0.00000 -0.02637 -0.02682 3.10030 D53 0.58532 -0.00020 0.00000 -0.02570 -0.02725 0.55807 D54 2.60302 -0.00009 0.00000 -0.01833 -0.01931 2.58371 D55 -1.62221 -0.00059 0.00000 -0.01528 -0.01567 -1.63788 D56 0.09622 -0.00023 0.00000 -0.09460 -0.09457 0.00166 D57 -2.06050 -0.00031 0.00000 -0.09629 -0.09609 -2.15660 D58 2.19826 -0.00025 0.00000 -0.09868 -0.09868 2.09957 D59 -1.98393 -0.00018 0.00000 -0.10482 -0.10489 -2.08881 D60 2.14253 -0.00025 0.00000 -0.10650 -0.10641 2.03612 D61 0.11811 -0.00020 0.00000 -0.10889 -0.10900 0.00911 D62 2.27269 -0.00010 0.00000 -0.10813 -0.10829 2.16440 D63 0.11596 -0.00018 0.00000 -0.10981 -0.10982 0.00615 D64 -1.90846 -0.00012 0.00000 -0.11220 -0.11240 -2.02087 D65 0.37841 -0.00055 0.00000 0.02975 0.03046 0.40887 D66 1.28463 -0.00023 0.00000 -0.03988 -0.03983 1.24480 D67 -2.47644 0.00064 0.00000 -0.01333 -0.01331 -2.48975 D68 -0.08851 0.00000 0.00000 0.02577 0.02587 -0.06264 D69 1.66164 0.00023 0.00000 0.03666 0.03654 1.69818 D70 -1.93360 0.00038 0.00000 0.02177 0.02171 -1.91189 D71 -1.90197 0.00061 0.00000 0.04839 0.04854 -1.85343 D72 -0.15182 0.00084 0.00000 0.05928 0.05920 -0.09261 D73 2.53613 0.00099 0.00000 0.04439 0.04438 2.58051 D74 1.79857 0.00006 0.00000 0.02192 0.02209 1.82066 D75 -2.73446 0.00029 0.00000 0.03281 0.03276 -2.70171 D76 -0.04651 0.00044 0.00000 0.01792 0.01793 -0.02858 D77 -1.09842 -0.00106 0.00000 -0.04172 -0.04198 -1.14040 D78 2.02632 -0.00092 0.00000 -0.03132 -0.03158 1.99474 D79 0.56791 -0.00074 0.00000 -0.05133 -0.05111 0.51680 D80 -2.59053 -0.00059 0.00000 -0.04093 -0.04071 -2.63124 D81 -3.07906 -0.00051 0.00000 -0.03178 -0.03177 -3.11083 D82 0.04568 -0.00037 0.00000 -0.02138 -0.02137 0.02431 D83 1.26337 -0.00001 0.00000 -0.02671 -0.02661 1.23676 D84 -1.89849 -0.00007 0.00000 -0.02232 -0.02220 -1.92070 D85 -3.08804 -0.00041 0.00000 -0.01351 -0.01351 -3.10155 D86 0.03328 -0.00046 0.00000 -0.00912 -0.00911 0.02418 D87 -0.36803 -0.00018 0.00000 -0.02829 -0.02837 -0.39640 D88 2.75329 -0.00023 0.00000 -0.02390 -0.02396 2.72933 D89 -0.02499 0.00010 0.00000 0.01579 0.01577 -0.00922 D90 3.10324 0.00021 0.00000 0.02407 0.02403 3.12727 D91 -0.00423 0.00022 0.00000 -0.00449 -0.00448 -0.00871 D92 3.12144 0.00015 0.00000 -0.00106 -0.00103 3.12041 Item Value Threshold Converged? Maximum Force 0.005472 0.000450 NO RMS Force 0.000779 0.000300 NO Maximum Displacement 0.196776 0.001800 NO RMS Displacement 0.035734 0.001200 NO Predicted change in Energy=-1.287343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.633043 0.181225 0.093297 2 1 0 -2.144859 0.790304 -0.667230 3 6 0 -1.595850 -1.214288 -0.027759 4 1 0 -2.073660 -1.707869 -0.887609 5 6 0 -1.200527 0.753280 1.290250 6 1 0 -1.356235 1.828817 1.475384 7 6 0 -1.132355 -1.959665 1.054068 8 1 0 -1.270401 -3.052960 1.067952 9 6 0 -0.098630 0.110904 2.067105 10 1 0 0.873576 0.535361 1.689500 11 1 0 -0.169176 0.403185 3.149756 12 6 0 -0.067597 -1.407509 1.931045 13 1 0 -0.129466 -1.873982 2.950726 14 1 0 0.922760 -1.720651 1.496586 15 6 0 -2.801709 -0.027735 2.482259 16 1 0 -2.469919 0.607340 3.304329 17 6 0 -2.744103 -1.432059 2.427678 18 1 0 -2.284293 -2.090829 3.167572 19 8 0 -4.484943 1.449020 1.359103 20 8 0 -4.355830 -2.976249 1.294836 21 8 0 -4.627674 -0.771951 1.179747 22 6 0 -3.985779 0.380538 1.672378 23 6 0 -3.907786 -1.889666 1.623231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100607 0.000000 3 C 1.401247 2.174563 0.000000 4 H 2.173705 2.508885 1.100575 0.000000 5 C 1.395354 2.173675 2.400990 3.400395 0.000000 6 H 2.168259 2.508234 3.402550 4.313535 1.102407 7 C 2.399412 3.398582 1.393113 2.172456 2.724060 8 H 3.397266 4.306532 2.164998 2.505736 3.813366 9 C 2.501056 3.482129 2.895903 3.992369 1.493428 10 H 2.992726 3.837984 3.479700 4.512180 2.123392 11 H 3.396191 4.315388 3.840341 4.938008 2.154997 12 C 2.889985 3.987033 2.491949 3.472653 2.522530 13 H 3.827469 4.924412 3.384797 4.305845 3.287379 14 H 3.481160 4.516335 2.987211 3.829240 3.266689 15 C 2.667693 3.319627 3.026912 3.835220 2.143514 16 H 3.345544 3.989038 3.896811 4.805159 2.385198 17 C 3.047371 3.857000 2.719389 3.393625 2.907245 18 H 3.877824 4.798549 3.384142 4.078666 3.576009 19 O 3.367923 3.164796 4.166948 4.563765 3.358003 20 O 4.338999 4.788008 3.531466 3.402962 4.885217 21 O 3.325167 3.466459 3.293279 3.416560 3.752849 22 C 2.840526 3.005106 3.338517 3.817220 2.835945 23 C 3.435658 3.941620 2.920094 3.114705 3.798064 6 7 8 9 10 6 H 0.000000 7 C 3.818407 0.000000 8 H 4.899502 1.102063 0.000000 9 C 2.209735 2.526280 3.518720 0.000000 10 H 2.586683 3.263846 4.225992 1.126025 0.000000 11 H 2.499011 3.301922 4.182289 1.123628 1.799208 12 C 3.513121 1.485825 2.213409 1.524812 2.172301 13 H 4.170410 2.147194 2.497310 2.172904 2.898572 14 H 4.218174 2.115761 2.601678 2.173321 2.264779 15 C 2.559293 2.925548 3.673848 2.738286 3.801745 16 H 2.465226 3.666370 4.453990 2.720328 3.713733 17 C 3.669653 2.182408 2.578367 3.083711 4.183688 18 H 4.369029 2.410615 2.522316 3.291774 4.365055 19 O 3.153820 4.790828 5.539484 4.640212 5.445885 20 O 5.667348 3.388540 3.094711 5.315135 6.311406 21 O 4.189715 3.693740 4.060392 4.698838 5.677381 22 C 3.008458 3.741776 4.418996 3.916432 4.861851 23 C 4.512138 2.834054 2.935539 4.325387 5.361583 11 12 13 14 15 11 H 0.000000 12 C 2.184991 0.000000 13 H 2.286193 1.123020 0.000000 14 H 2.904475 1.125886 1.801448 0.000000 15 C 2.749814 3.111750 3.281612 4.208228 0.000000 16 H 2.314949 3.422963 3.429244 4.494190 1.090507 17 C 3.243419 2.722303 2.702813 3.794219 1.406564 18 H 3.270190 2.628624 2.176539 3.635163 2.234666 19 O 4.788116 5.291486 5.704892 6.269686 2.505107 20 O 5.691167 4.610277 4.671094 5.429617 3.538220 21 O 5.013989 4.665049 4.958297 5.639834 2.363164 22 C 4.092630 4.314647 4.646309 5.342252 1.491515 23 C 4.643775 3.882561 4.004771 4.835160 2.329833 16 17 18 19 20 16 H 0.000000 17 C 2.236703 0.000000 18 H 2.708002 1.092175 0.000000 19 O 2.924492 3.531713 4.543562 0.000000 20 O 4.520712 2.503102 2.929569 4.427619 0.000000 21 O 3.327492 2.353915 3.343998 2.232769 2.223977 22 C 2.238870 2.323305 3.352360 1.220229 3.398161 23 C 3.335954 1.486841 2.249708 3.398485 1.220348 21 22 23 21 O 0.000000 22 C 1.408171 0.000000 23 C 1.401501 2.272076 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 0.857416 -0.785146 1.380143 2 1 0 0.361797 -1.407762 2.140436 3 6 0 0.813932 0.612261 1.474252 4 1 0 0.288474 1.094128 2.312681 5 6 0 1.350290 -1.354146 0.205269 6 1 0 1.259246 -2.439973 0.037971 7 6 0 1.261611 1.362266 0.388968 8 1 0 1.063333 2.445649 0.350107 9 6 0 2.433447 -0.665491 -0.558179 10 1 0 3.418216 -1.027663 -0.149530 11 1 0 2.405823 -0.981305 -1.636158 12 6 0 2.376610 0.854534 -0.451663 13 1 0 2.313889 1.297804 -1.481592 14 1 0 3.337066 1.230746 -0.000435 15 6 0 -0.262173 -0.686433 -1.039229 16 1 0 0.124482 -1.317037 -1.840503 17 6 0 -0.284142 0.719682 -1.011261 18 1 0 0.156298 1.389368 -1.753137 19 8 0 -1.887655 -2.234195 0.073335 20 8 0 -2.006561 2.191778 0.052564 21 8 0 -2.158083 -0.021783 0.205080 22 6 0 -1.441184 -1.145390 -0.249351 23 6 0 -1.490845 1.126135 -0.243563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2624319 0.8589183 0.6512958 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 468.8481264675 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.010694 -0.001074 0.008874 Ang= 1.60 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) = -0.510168298969E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-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 0.001507438 -0.003061761 0.001577765 2 1 0.000380277 -0.000027064 -0.000129077 3 6 -0.000050942 0.002751946 0.001439139 4 1 0.000060181 0.000103895 0.000039482 5 6 0.001703881 -0.002350309 -0.002283671 6 1 -0.000820937 -0.000215470 0.000063763 7 6 -0.003168511 0.002402311 -0.003255368 8 1 0.000475985 -0.000032230 0.000248886 9 6 -0.002016004 -0.000139145 -0.001662195 10 1 -0.000142692 -0.000211269 -0.000218157 11 1 -0.000600772 -0.000837487 -0.000880297 12 6 0.002556915 0.001491889 0.003656295 13 1 0.000609505 -0.000531427 -0.000035911 14 1 0.000342534 0.000344607 -0.000031447 15 6 -0.002727094 0.000696324 -0.000004323 16 1 0.002364717 0.000476986 0.001578075 17 6 0.001608830 -0.002080558 0.001165602 18 1 -0.000528281 -0.000121246 0.000472598 19 8 -0.000725138 0.000762720 0.000621364 20 8 0.000319891 -0.002981742 -0.000208503 21 8 -0.003228675 0.005568818 -0.002136862 22 6 -0.000263102 0.002245549 -0.001095803 23 6 0.002341994 -0.004255338 0.001078644 ------------------------------------------------------------------- Cartesian Forces: Max 0.005568818 RMS 0.001742361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007271080 RMS 0.000928867 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 11 18 19 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 --- -0.07209 -0.00479 0.00229 0.00687 0.00759 Eigenvalues --- 0.01105 0.01186 0.01265 0.01557 0.01686 Eigenvalues --- 0.01885 0.02140 0.02322 0.02450 0.02994 Eigenvalues --- 0.03299 0.03316 0.03712 0.03786 0.03868 Eigenvalues --- 0.03919 0.04152 0.04257 0.04762 0.05318 Eigenvalues --- 0.05361 0.05941 0.06509 0.07008 0.07702 Eigenvalues --- 0.08455 0.09053 0.10555 0.10734 0.10829 Eigenvalues --- 0.11941 0.12453 0.15275 0.15529 0.21190 Eigenvalues --- 0.25206 0.27908 0.28489 0.29851 0.30949 Eigenvalues --- 0.31700 0.33135 0.36878 0.38007 0.38383 Eigenvalues --- 0.38722 0.39342 0.40110 0.40449 0.40931 Eigenvalues --- 0.41651 0.43163 0.44620 0.45115 0.49846 Eigenvalues --- 0.56462 0.96152 0.971891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 D12 1 0.56183 0.48553 -0.16402 -0.15762 0.15427 R2 R3 D35 D75 D73 1 0.15014 -0.14636 -0.13044 -0.13033 0.12885 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00255 0.00044 0.00038 -0.07209 2 R2 -0.04967 0.15014 -0.00007 -0.00479 3 R3 0.05533 -0.14636 -0.00086 0.00229 4 R4 -0.00254 0.00223 -0.00041 0.00687 5 R5 0.05833 -0.15762 -0.00019 0.00759 6 R6 -0.00270 0.00260 0.00002 0.01105 7 R7 0.00730 -0.01195 -0.00044 0.01186 8 R8 -0.35638 0.48553 -0.00093 0.01265 9 R9 -0.00267 -0.00351 0.00016 0.01557 10 R10 0.00163 -0.02337 -0.00035 0.01686 11 R11 -0.28279 0.56183 -0.00019 0.01885 12 R12 -0.00466 0.00172 0.00016 0.02140 13 R13 0.00619 -0.00070 0.00021 0.02322 14 R14 0.01033 0.01319 -0.00016 0.02450 15 R15 0.19834 0.04757 0.00004 0.02994 16 R16 -0.00441 0.00074 -0.00007 0.03299 17 R17 -0.00465 0.00330 0.00005 0.03316 18 R18 -0.01772 0.00553 0.00000 0.03712 19 R19 0.04976 -0.16402 0.00051 0.03786 20 R20 0.00043 0.01588 -0.00011 0.03868 21 R21 -0.00185 -0.01111 -0.00020 0.03919 22 R22 0.00440 0.00836 -0.00078 0.04152 23 R23 0.00318 -0.00024 -0.00016 0.04257 24 R24 0.00317 -0.00290 -0.00130 0.04762 25 R25 0.00795 0.01016 0.00033 0.05318 26 R26 0.00325 0.01075 0.00018 0.05361 27 A1 0.01107 -0.03884 0.00088 0.05941 28 A2 0.01094 0.02954 -0.00072 0.06509 29 A3 -0.02095 0.01227 -0.00025 0.07008 30 A4 0.01048 -0.04452 -0.00057 0.07702 31 A5 -0.01819 0.02720 0.00048 0.08455 32 A6 0.00959 0.02204 0.00095 0.09053 33 A7 -0.01518 0.03094 -0.00036 0.10555 34 A8 -0.02927 0.02184 0.00017 0.10734 35 A9 0.05498 -0.04535 0.00033 0.10829 36 A10 -0.01036 -0.00890 -0.00046 0.11941 37 A11 0.00524 -0.01392 -0.00115 0.12453 38 A12 0.07484 -0.04887 -0.00172 0.15275 39 A13 -0.01252 0.01293 -0.00105 0.15529 40 A14 -0.03861 0.03586 -0.00152 0.21190 41 A15 0.09070 -0.08312 -0.00106 0.25206 42 A16 -0.00207 0.00577 -0.00259 0.27908 43 A17 0.03172 -0.01659 0.00041 0.28489 44 A18 0.02129 -0.04824 -0.00203 0.29851 45 A19 0.03084 -0.01994 -0.00259 0.30949 46 A20 -0.01659 -0.01273 0.00401 0.31700 47 A21 -0.02824 0.02584 -0.00056 0.33135 48 A22 -0.00828 0.01530 -0.00400 0.36878 49 A23 -0.01062 -0.02526 0.00103 0.38007 50 A24 0.03389 0.01502 0.00039 0.38383 51 A25 -0.07381 0.07124 -0.00286 0.38722 52 A26 -0.01066 0.01232 0.00228 0.39342 53 A27 0.01308 0.00152 0.00000 0.40110 54 A28 -0.00806 -0.00667 -0.00120 0.40449 55 A29 0.00091 0.00629 0.00031 0.40931 56 A30 0.00344 -0.01220 0.00175 0.41651 57 A31 0.00192 -0.00269 -0.00069 0.43163 58 A32 0.09090 -0.06993 0.00036 0.44620 59 A33 0.02085 -0.00755 -0.00134 0.45115 60 A34 0.04732 -0.02493 -0.00629 0.49846 61 A35 -0.05517 0.02889 0.00128 0.56462 62 A36 -0.03002 0.00557 0.00382 0.96152 63 A37 -0.00213 0.02126 0.00102 0.97189 64 A38 -0.06815 0.04320 0.000001000.00000 65 A39 -0.00808 -0.00704 0.000001000.00000 66 A40 0.09628 -0.09837 0.000001000.00000 67 A41 0.05679 -0.03727 0.000001000.00000 68 A42 -0.03486 0.03526 0.000001000.00000 69 A43 -0.01373 0.03244 0.000001000.00000 70 A44 -0.02194 0.00116 0.000001000.00000 71 A45 0.00102 -0.01945 0.000001000.00000 72 A46 -0.00869 0.00219 0.000001000.00000 73 A47 0.00311 -0.01528 0.000001000.00000 74 A48 0.00559 0.01307 0.000001000.00000 75 A49 -0.01204 0.01039 0.000001000.00000 76 A50 0.01031 -0.01829 0.000001000.00000 77 A51 0.00185 0.00781 0.000001000.00000 78 D1 0.05872 -0.02376 0.000001000.00000 79 D2 0.04558 -0.05680 0.000001000.00000 80 D3 0.06658 -0.00162 0.000001000.00000 81 D4 0.05344 -0.03466 0.000001000.00000 82 D5 -0.02616 0.02143 0.000001000.00000 83 D6 0.12520 -0.09570 0.000001000.00000 84 D7 0.01036 -0.01559 0.000001000.00000 85 D8 -0.03405 0.00634 0.000001000.00000 86 D9 0.11731 -0.11079 0.000001000.00000 87 D10 0.00248 -0.03068 0.000001000.00000 88 D11 -0.00589 -0.01235 0.000001000.00000 89 D12 -0.16759 0.15427 0.000001000.00000 90 D13 -0.09624 0.05536 0.000001000.00000 91 D14 -0.01917 -0.03878 0.000001000.00000 92 D15 -0.18088 0.12784 0.000001000.00000 93 D16 -0.10953 0.02893 0.000001000.00000 94 D17 -0.17249 0.09385 0.000001000.00000 95 D18 -0.17390 0.09434 0.000001000.00000 96 D19 -0.16283 0.12321 0.000001000.00000 97 D20 -0.02628 -0.02749 0.000001000.00000 98 D21 -0.02769 -0.02700 0.000001000.00000 99 D22 -0.01663 0.00187 0.000001000.00000 100 D23 -0.06904 0.01580 0.000001000.00000 101 D24 -0.07046 0.01629 0.000001000.00000 102 D25 -0.05939 0.04516 0.000001000.00000 103 D26 0.01812 0.00433 0.000001000.00000 104 D27 0.03607 0.00314 0.000001000.00000 105 D28 0.01097 -0.00708 0.000001000.00000 106 D29 0.01703 0.02225 0.000001000.00000 107 D30 0.03498 0.02106 0.000001000.00000 108 D31 0.00988 0.01085 0.000001000.00000 109 D32 0.02488 -0.00116 0.000001000.00000 110 D33 0.04282 -0.00235 0.000001000.00000 111 D34 0.01772 -0.01256 0.000001000.00000 112 D35 0.10896 -0.13044 0.000001000.00000 113 D36 0.11252 -0.11200 0.000001000.00000 114 D37 0.11715 -0.11807 0.000001000.00000 115 D38 -0.04971 0.03236 0.000001000.00000 116 D39 -0.04616 0.05080 0.000001000.00000 117 D40 -0.04152 0.04473 0.000001000.00000 118 D41 -0.00288 -0.01094 0.000001000.00000 119 D42 0.00067 0.00750 0.000001000.00000 120 D43 0.00530 0.00143 0.000001000.00000 121 D44 0.06255 -0.01621 0.000001000.00000 122 D45 0.06588 -0.01615 0.000001000.00000 123 D46 0.06778 0.00218 0.000001000.00000 124 D47 0.04713 -0.00634 0.000001000.00000 125 D48 0.05046 -0.00628 0.000001000.00000 126 D49 0.05237 0.01205 0.000001000.00000 127 D50 0.04030 -0.00032 0.000001000.00000 128 D51 0.04363 -0.00026 0.000001000.00000 129 D52 0.04553 0.01807 0.000001000.00000 130 D53 0.00455 0.05557 0.000001000.00000 131 D54 0.02797 0.03410 0.000001000.00000 132 D55 0.02845 0.02077 0.000001000.00000 133 D56 0.04672 -0.00433 0.000001000.00000 134 D57 0.03655 -0.02004 0.000001000.00000 135 D58 0.03180 -0.01349 0.000001000.00000 136 D59 0.03332 0.02182 0.000001000.00000 137 D60 0.02315 0.00611 0.000001000.00000 138 D61 0.01840 0.01266 0.000001000.00000 139 D62 0.03022 0.00950 0.000001000.00000 140 D63 0.02004 -0.00621 0.000001000.00000 141 D64 0.01529 0.00034 0.000001000.00000 142 D65 -0.11194 0.03940 0.000001000.00000 143 D66 0.11725 -0.03572 0.000001000.00000 144 D67 -0.07006 0.08982 0.000001000.00000 145 D68 -0.04984 0.01148 0.000001000.00000 146 D69 0.05511 -0.10830 0.000001000.00000 147 D70 -0.10476 0.04297 0.000001000.00000 148 D71 -0.16188 0.09737 0.000001000.00000 149 D72 -0.05693 -0.02241 0.000001000.00000 150 D73 -0.21679 0.12885 0.000001000.00000 151 D74 0.01153 -0.01055 0.000001000.00000 152 D75 0.11648 -0.13033 0.000001000.00000 153 D76 -0.04339 0.02094 0.000001000.00000 154 D77 0.11444 -0.00936 0.000001000.00000 155 D78 0.11525 -0.01404 0.000001000.00000 156 D79 0.24143 -0.10465 0.000001000.00000 157 D80 0.24223 -0.10933 0.000001000.00000 158 D81 0.07315 0.00184 0.000001000.00000 159 D82 0.07395 -0.00284 0.000001000.00000 160 D83 -0.02025 -0.01318 0.000001000.00000 161 D84 -0.01009 -0.02024 0.000001000.00000 162 D85 -0.01055 -0.02598 0.000001000.00000 163 D86 -0.00039 -0.03303 0.000001000.00000 164 D87 -0.16381 0.12525 0.000001000.00000 165 D88 -0.15365 0.11819 0.000001000.00000 166 D89 -0.07441 -0.01735 0.000001000.00000 167 D90 -0.07383 -0.02108 0.000001000.00000 168 D91 0.04676 0.03176 0.000001000.00000 169 D92 0.05459 0.02630 0.000001000.00000 RFO step: Lambda0=2.015636285D-06 Lambda=-4.79426017D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08138978 RMS(Int)= 0.00323406 Iteration 2 RMS(Cart)= 0.00397520 RMS(Int)= 0.00113171 Iteration 3 RMS(Cart)= 0.00000870 RMS(Int)= 0.00113169 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07985 -0.00010 0.00000 -0.00109 -0.00109 2.07876 R2 2.64797 -0.00344 0.00000 0.00354 0.00460 2.65257 R3 2.63684 -0.00212 0.00000 0.01545 0.01577 2.65261 R4 2.07979 -0.00010 0.00000 0.00023 0.00023 2.08001 R5 2.63260 -0.00133 0.00000 0.00227 0.00294 2.63554 R6 2.08325 -0.00008 0.00000 -0.00050 -0.00050 2.08275 R7 2.82217 -0.00179 0.00000 0.01074 0.01060 2.83277 R8 4.05065 0.00086 0.00000 -0.02992 -0.03240 4.01825 R9 2.08260 -0.00002 0.00000 -0.00033 -0.00033 2.08227 R10 2.80780 0.00236 0.00000 -0.00197 -0.00211 2.80569 R11 4.12415 0.00008 0.00000 0.02740 0.02779 4.15194 R12 2.12788 -0.00013 0.00000 -0.00114 -0.00114 2.12674 R13 2.12335 -0.00064 0.00000 0.00011 0.00047 2.12382 R14 2.88148 -0.00234 0.00000 0.00261 0.00159 2.88307 R15 4.37462 -0.00027 0.00000 -0.15982 -0.15871 4.21591 R16 2.12220 0.00015 0.00000 0.00133 0.00133 2.12353 R17 2.12762 0.00022 0.00000 -0.00265 -0.00265 2.12496 R18 2.06076 0.00166 0.00000 -0.00446 -0.00377 2.05699 R19 2.65802 0.00203 0.00000 -0.00157 -0.00170 2.65632 R20 2.81855 0.00202 0.00000 0.00032 0.00032 2.81887 R21 2.06391 0.00017 0.00000 -0.00023 -0.00023 2.06368 R22 2.80972 0.00094 0.00000 -0.00202 -0.00207 2.80766 R23 2.30590 0.00080 0.00000 0.00136 0.00136 2.30726 R24 2.30612 0.00259 0.00000 -0.00026 -0.00026 2.30587 R25 2.66106 0.00102 0.00000 0.01047 0.01055 2.67160 R26 2.64845 0.00727 0.00000 0.01450 0.01454 2.66299 A1 2.09877 -0.00020 0.00000 0.00475 0.00503 2.10380 A2 2.10601 -0.00013 0.00000 0.00247 0.00285 2.10886 A3 2.06482 0.00036 0.00000 -0.00504 -0.00594 2.05888 A4 2.09741 -0.00013 0.00000 0.00257 0.00269 2.10010 A5 2.06530 0.00023 0.00000 0.00082 0.00029 2.06560 A6 2.10736 -0.00003 0.00000 -0.00335 -0.00304 2.10433 A7 2.09469 0.00021 0.00000 -0.00925 -0.00928 2.08541 A8 2.09276 -0.00005 0.00000 -0.01389 -0.01407 2.07869 A9 1.66705 0.00027 0.00000 0.05032 0.05064 1.71769 A10 2.02251 -0.00019 0.00000 0.01222 0.01243 2.03494 A11 1.72803 -0.00073 0.00000 -0.00998 -0.00912 1.71891 A12 1.67614 0.00053 0.00000 -0.01519 -0.01692 1.65922 A13 2.09312 0.00036 0.00000 -0.00036 -0.00018 2.09294 A14 2.09201 0.00004 0.00000 0.00716 0.00740 2.09941 A15 1.68475 0.00023 0.00000 -0.01313 -0.01326 1.67149 A16 2.03867 -0.00053 0.00000 -0.00228 -0.00265 2.03602 A17 1.71065 -0.00046 0.00000 -0.00017 0.00137 1.71201 A18 1.63875 0.00059 0.00000 0.00138 -0.00043 1.63832 A19 1.87597 -0.00032 0.00000 -0.00200 -0.00241 1.87356 A20 1.92091 -0.00002 0.00000 0.00186 0.00276 1.92366 A21 1.97897 0.00121 0.00000 -0.00606 -0.00667 1.97229 A22 1.85383 0.00036 0.00000 0.01309 0.01405 1.86788 A23 1.90485 -0.00060 0.00000 0.00061 0.00157 1.90642 A24 1.92440 -0.00068 0.00000 -0.00607 -0.00782 1.91658 A25 1.72104 0.00101 0.00000 0.00592 0.00247 1.72350 A26 1.99121 -0.00184 0.00000 0.00448 0.00320 1.99441 A27 1.91992 0.00057 0.00000 -0.00562 -0.00549 1.91443 A28 1.87468 0.00076 0.00000 0.00749 0.00797 1.88265 A29 1.90868 0.00108 0.00000 -0.01344 -0.01360 1.89508 A30 1.90636 -0.00006 0.00000 0.01020 0.01101 1.91736 A31 1.85804 -0.00045 0.00000 -0.00301 -0.00312 1.85491 A32 1.55054 0.00039 0.00000 0.02559 0.02546 1.57600 A33 1.88768 -0.00092 0.00000 0.01175 0.00799 1.89567 A34 1.76330 0.00001 0.00000 -0.05143 -0.04844 1.71486 A35 2.21209 -0.00057 0.00000 -0.00961 -0.00811 2.20398 A36 2.08456 -0.00030 0.00000 0.00972 0.00943 2.09398 A37 1.85953 0.00108 0.00000 0.00413 0.00356 1.86309 A38 1.77286 -0.00053 0.00000 0.07039 0.06718 1.84004 A39 1.87134 -0.00063 0.00000 -0.00396 -0.00797 1.86337 A40 1.54044 0.00038 0.00000 -0.01666 -0.01562 1.52482 A41 1.73459 -0.00008 0.00000 0.03396 0.03652 1.77112 A42 2.20578 0.00017 0.00000 0.00195 0.00275 2.20854 A43 1.87153 0.00028 0.00000 0.00261 0.00230 1.87383 A44 2.10644 -0.00034 0.00000 -0.00941 -0.00973 2.09671 A45 1.88374 -0.00009 0.00000 -0.00423 -0.00443 1.87932 A46 2.35159 -0.00006 0.00000 -0.00111 -0.00103 2.35056 A47 1.90477 -0.00026 0.00000 -0.00083 -0.00105 1.90373 A48 2.02680 0.00032 0.00000 0.00200 0.00208 2.02889 A49 2.35601 -0.00122 0.00000 -0.00075 -0.00064 2.35537 A50 1.90474 -0.00100 0.00000 -0.00001 -0.00025 1.90449 A51 2.02234 0.00222 0.00000 0.00069 0.00082 2.02316 D1 0.00614 0.00002 0.00000 -0.01016 -0.01017 -0.00403 D2 -2.96353 -0.00037 0.00000 -0.01009 -0.00953 -2.97306 D3 2.97255 0.00018 0.00000 0.00394 0.00298 2.97553 D4 0.00288 -0.00021 0.00000 0.00401 0.00362 0.00651 D5 -0.01655 0.00029 0.00000 0.01715 0.01746 0.00090 D6 -2.74004 0.00043 0.00000 0.04396 0.04283 -2.69721 D7 1.79400 -0.00035 0.00000 0.03427 0.03559 1.82959 D8 -2.98221 0.00014 0.00000 0.00276 0.00404 -2.97817 D9 0.57749 0.00028 0.00000 0.02956 0.02941 0.60690 D10 -1.17166 -0.00050 0.00000 0.01988 0.02217 -1.14949 D11 2.93615 0.00050 0.00000 -0.00738 -0.00783 2.92832 D12 -0.58026 -0.00002 0.00000 0.00582 0.00581 -0.57445 D13 1.13556 0.00081 0.00000 0.00103 -0.00124 1.13433 D14 -0.03250 0.00012 0.00000 -0.00792 -0.00777 -0.04027 D15 2.73428 -0.00041 0.00000 0.00528 0.00586 2.74014 D16 -1.83308 0.00043 0.00000 0.00049 -0.00118 -1.83426 D17 1.55229 -0.00028 0.00000 -0.07868 -0.07772 1.47457 D18 -2.71922 -0.00004 0.00000 -0.06331 -0.06093 -2.78015 D19 -0.55457 -0.00006 0.00000 -0.07429 -0.07392 -0.62849 D20 -1.18784 -0.00024 0.00000 -0.04828 -0.04827 -1.23611 D21 0.82384 0.00000 0.00000 -0.03291 -0.03149 0.79235 D22 2.98848 -0.00002 0.00000 -0.04389 -0.04447 2.94401 D23 -2.98693 0.00035 0.00000 -0.03174 -0.03162 -3.01855 D24 -0.97525 0.00058 0.00000 -0.01637 -0.01484 -0.99009 D25 1.18940 0.00056 0.00000 -0.02735 -0.02782 1.16158 D26 -2.97668 -0.00070 0.00000 -0.12721 -0.12674 -3.10343 D27 1.06305 -0.00002 0.00000 -0.12992 -0.13068 0.93238 D28 -0.88591 -0.00091 0.00000 -0.11635 -0.11660 -1.00251 D29 -0.85415 -0.00057 0.00000 -0.12652 -0.12560 -0.97975 D30 -3.09760 0.00010 0.00000 -0.12924 -0.12953 3.05606 D31 1.23662 -0.00079 0.00000 -0.11567 -0.11546 1.12117 D32 1.19598 -0.00079 0.00000 -0.11947 -0.11834 1.07764 D33 -1.04747 -0.00011 0.00000 -0.12218 -0.12228 -1.16974 D34 -2.99643 -0.00100 0.00000 -0.10861 -0.10820 -3.10463 D35 0.55347 -0.00014 0.00000 -0.05137 -0.05092 0.50254 D36 2.70564 0.00038 0.00000 -0.07014 -0.07065 2.63499 D37 -1.56211 0.00056 0.00000 -0.07249 -0.07284 -1.63495 D38 -2.95156 -0.00047 0.00000 -0.03824 -0.03729 -2.98885 D39 -0.79939 0.00005 0.00000 -0.05701 -0.05702 -0.85641 D40 1.21604 0.00024 0.00000 -0.05936 -0.05921 1.15684 D41 -1.18866 -0.00077 0.00000 -0.03809 -0.03641 -1.22507 D42 0.96351 -0.00025 0.00000 -0.05686 -0.05614 0.90737 D43 2.97895 -0.00006 0.00000 -0.05921 -0.05833 2.92062 D44 -0.95086 0.00035 0.00000 -0.11860 -0.11744 -1.06830 D45 3.10310 0.00015 0.00000 -0.11375 -0.11331 2.98979 D46 0.99417 0.00044 0.00000 -0.10343 -0.10276 0.89141 D47 -3.07227 0.00003 0.00000 -0.11510 -0.11448 3.09644 D48 0.98169 -0.00017 0.00000 -0.11024 -0.11035 0.87134 D49 -1.12724 0.00011 0.00000 -0.09993 -0.09979 -1.22704 D50 1.15528 0.00053 0.00000 -0.11301 -0.11190 1.04338 D51 -1.07395 0.00033 0.00000 -0.10816 -0.10777 -1.18172 D52 3.10030 0.00061 0.00000 -0.09784 -0.09721 3.00309 D53 0.55807 -0.00017 0.00000 0.06430 0.06552 0.62359 D54 2.58371 -0.00036 0.00000 0.07006 0.07190 2.65560 D55 -1.63788 -0.00122 0.00000 0.07510 0.07765 -1.56022 D56 0.00166 0.00003 0.00000 0.08152 0.08095 0.08260 D57 -2.15660 -0.00022 0.00000 0.09602 0.09621 -2.06039 D58 2.09957 -0.00026 0.00000 0.10143 0.10149 2.20106 D59 -2.08881 0.00007 0.00000 0.08755 0.08720 -2.00161 D60 2.03612 -0.00018 0.00000 0.10205 0.10246 2.13858 D61 0.00911 -0.00022 0.00000 0.10746 0.10774 0.11685 D62 2.16440 0.00037 0.00000 0.07484 0.07379 2.23818 D63 0.00615 0.00012 0.00000 0.08934 0.08905 0.09519 D64 -2.02087 0.00008 0.00000 0.09475 0.09432 -1.92654 D65 0.40887 -0.00063 0.00000 -0.13817 -0.14000 0.26887 D66 1.24480 0.00003 0.00000 0.09638 0.09767 1.34247 D67 -2.48975 0.00085 0.00000 0.10731 0.10980 -2.37995 D68 -0.06264 -0.00006 0.00000 0.14069 0.14049 0.07784 D69 1.69818 0.00001 0.00000 0.11633 0.11467 1.81285 D70 -1.91189 0.00017 0.00000 0.10304 0.10172 -1.81017 D71 -1.85343 0.00047 0.00000 0.10124 0.10363 -1.74980 D72 -0.09261 0.00055 0.00000 0.07688 0.07782 -0.01479 D73 2.58051 0.00071 0.00000 0.06359 0.06487 2.64538 D74 1.82066 0.00005 0.00000 0.08917 0.09054 1.91120 D75 -2.70171 0.00012 0.00000 0.06482 0.06473 -2.63698 D76 -0.02858 0.00028 0.00000 0.05153 0.05178 0.02319 D77 -1.14040 -0.00085 0.00000 -0.06622 -0.06788 -1.20828 D78 1.99474 -0.00079 0.00000 -0.05425 -0.05658 1.93816 D79 0.51680 -0.00045 0.00000 -0.06380 -0.06441 0.45239 D80 -2.63124 -0.00039 0.00000 -0.05183 -0.05312 -2.68436 D81 -3.11083 -0.00021 0.00000 -0.05968 -0.05855 3.11380 D82 0.02431 -0.00015 0.00000 -0.04770 -0.04726 -0.02295 D83 1.23676 0.00024 0.00000 -0.04412 -0.04201 1.19475 D84 -1.92070 0.00026 0.00000 -0.04982 -0.04736 -1.96806 D85 -3.10155 -0.00040 0.00000 -0.03413 -0.03510 -3.13664 D86 0.02418 -0.00038 0.00000 -0.03982 -0.04045 -0.01627 D87 -0.39640 -0.00010 0.00000 -0.04310 -0.04332 -0.43972 D88 2.72933 -0.00008 0.00000 -0.04880 -0.04867 2.68066 D89 -0.00922 -0.00008 0.00000 0.02289 0.02197 0.01275 D90 3.12727 -0.00003 0.00000 0.03235 0.03091 -3.12500 D91 -0.00871 0.00027 0.00000 0.00952 0.01043 0.00172 D92 3.12041 0.00026 0.00000 0.00503 0.00620 3.12662 Item Value Threshold Converged? Maximum Force 0.007271 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.429175 0.001800 NO RMS Displacement 0.081200 0.001200 NO Predicted change in Energy=-1.743316D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.652297 0.123409 0.056893 2 1 0 -2.163753 0.701209 -0.727089 3 6 0 -1.557055 -1.274057 -0.034406 4 1 0 -1.997497 -1.806346 -0.891266 5 6 0 -1.258127 0.732954 1.258334 6 1 0 -1.465248 1.803800 1.416795 7 6 0 -1.085133 -1.979412 1.072331 8 1 0 -1.186655 -3.075991 1.109273 9 6 0 -0.113532 0.149390 2.030645 10 1 0 0.834902 0.567810 1.592499 11 1 0 -0.156882 0.485009 3.102364 12 6 0 -0.066823 -1.374236 1.967408 13 1 0 -0.188789 -1.779705 3.008309 14 1 0 0.946403 -1.710994 1.614670 15 6 0 -2.766923 -0.069117 2.523902 16 1 0 -2.372391 0.499438 3.364107 17 6 0 -2.765362 -1.468639 2.392651 18 1 0 -2.357893 -2.188126 3.106013 19 8 0 -4.450598 1.531800 1.586213 20 8 0 -4.394636 -2.883250 1.126768 21 8 0 -4.630930 -0.665654 1.192789 22 6 0 -3.958958 0.431069 1.779598 23 6 0 -3.929327 -1.835801 1.545406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100032 0.000000 3 C 1.403680 2.179351 0.000000 4 H 2.177641 2.518418 1.100694 0.000000 5 C 1.403700 2.182446 2.405957 3.408151 0.000000 6 H 2.169800 2.509951 3.404059 4.317822 1.102143 7 C 2.403049 3.403978 1.394670 2.172112 2.724235 8 H 3.400071 4.312098 2.166140 2.504319 3.812531 9 C 2.502832 3.480375 2.893856 3.988959 1.499036 10 H 2.956643 3.793445 3.429396 4.452886 2.125961 11 H 3.412024 4.328855 3.859291 4.958553 2.162097 12 C 2.899437 3.995611 2.497617 3.476526 2.522348 13 H 3.804543 4.899859 3.374307 4.298699 3.243355 14 H 3.541884 4.579916 3.029467 3.867214 3.310560 15 C 2.713961 3.395019 3.075808 3.908113 2.126369 16 H 3.405524 4.101479 3.919177 4.854419 2.393824 17 C 3.037975 3.847461 2.718175 3.389362 2.899215 18 H 3.890783 4.804022 3.367358 4.031610 3.627136 19 O 3.486097 3.357217 4.344172 4.826886 3.307194 20 O 4.207737 4.611070 3.462613 3.313375 4.788729 21 O 3.284072 3.411921 3.365244 3.546749 3.651876 22 C 2.895349 3.095030 3.459364 3.998358 2.767189 23 C 3.352467 3.836392 2.905002 3.109695 3.717018 6 7 8 9 10 6 H 0.000000 7 C 3.817831 0.000000 8 H 4.897401 1.101888 0.000000 9 C 2.222840 2.528671 3.521875 0.000000 10 H 2.617104 3.231942 4.194936 1.125422 0.000000 11 H 2.508420 3.325065 4.208749 1.123877 1.808365 12 C 3.515491 1.484708 2.210518 1.525653 2.173754 13 H 4.123563 2.142738 2.506478 2.164001 2.926309 14 H 4.267199 2.119744 2.582359 2.181175 2.281638 15 C 2.535322 2.929966 3.679635 2.707680 3.774431 16 H 2.513223 3.613028 4.390210 2.646337 3.664696 17 C 3.653963 2.197113 2.592867 3.127503 4.212989 18 H 4.425578 2.408183 2.479330 3.414316 4.481055 19 O 3.002499 4.890710 5.666792 4.573699 5.372693 20 O 5.534787 3.431136 3.213813 5.323697 6.282897 21 O 4.021184 3.783272 4.204726 4.666175 5.617519 22 C 2.869600 3.817004 4.520450 3.863893 4.799458 23 C 4.397149 2.886844 3.041469 4.328595 5.336426 11 12 13 14 15 11 H 0.000000 12 C 2.180144 0.000000 13 H 2.266891 1.123723 0.000000 14 H 2.872786 1.124481 1.798780 0.000000 15 C 2.730199 3.050173 3.131699 4.160679 0.000000 16 H 2.230963 3.282844 3.176351 4.354415 1.088511 17 C 3.335356 2.733470 2.667307 3.800157 1.405664 18 H 3.462674 2.684742 2.209382 3.656519 2.235253 19 O 4.672309 5.273313 5.581348 6.296359 2.505386 20 O 5.762526 4.659803 4.737843 5.489893 3.538471 21 O 4.998760 4.683288 4.926443 5.690110 2.366905 22 C 4.025965 4.294544 4.539981 5.355203 1.491684 23 C 4.694850 3.912807 4.016822 4.877818 2.330195 16 17 18 19 20 16 H 0.000000 17 C 2.229682 0.000000 18 H 2.699967 1.092052 0.000000 19 O 2.923290 3.534543 4.530679 0.000000 20 O 4.531858 2.501623 2.923855 4.439244 0.000000 21 O 3.342613 2.358982 3.338419 2.239667 2.231126 22 C 2.243332 2.325811 3.344095 1.220949 3.405982 23 C 3.344408 1.485747 2.242550 3.407950 1.220213 21 22 23 21 O 0.000000 22 C 1.413752 0.000000 23 C 1.409194 2.279128 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 0.814449 -0.619665 1.470852 2 1 0 0.298976 -1.117275 2.305563 3 6 0 0.891503 0.780717 1.413314 4 1 0 0.432594 1.395487 2.202609 5 6 0 1.232901 -1.348678 0.346657 6 1 0 1.040991 -2.433025 0.301050 7 6 0 1.370472 1.370128 0.243576 8 1 0 1.256244 2.455012 0.088224 9 6 0 2.381168 -0.835530 -0.468984 10 1 0 3.328298 -1.191889 0.023487 11 1 0 2.357032 -1.284268 -1.499106 12 6 0 2.408571 0.686625 -0.568539 13 1 0 2.296445 0.976896 -1.648319 14 1 0 3.412566 1.072806 -0.240951 15 6 0 -0.267429 -0.706862 -1.016621 16 1 0 0.145781 -1.356530 -1.786065 17 6 0 -0.284630 0.698565 -1.035857 18 1 0 0.124164 1.343175 -1.816845 19 8 0 -1.944733 -2.221071 0.065404 20 8 0 -1.948607 2.218146 0.050500 21 8 0 -2.157140 0.003196 0.219119 22 6 0 -1.463740 -1.140750 -0.238350 23 6 0 -1.464807 1.138358 -0.247688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2538374 0.8586107 0.6515161 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 468.4819571172 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999421 0.030137 -0.002213 0.015639 Ang= 3.90 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) = -0.507820234719E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 0.004432358 -0.004994942 0.007835806 2 1 -0.000011600 -0.000309008 0.000440076 3 6 -0.000663250 0.006920526 0.003269502 4 1 0.000142701 0.000463882 0.000045526 5 6 0.002632242 -0.006600231 -0.005767103 6 1 0.000106571 -0.000270961 0.000632116 7 6 -0.005482026 0.003661673 -0.003947450 8 1 0.000414218 -0.000030835 0.000040609 9 6 -0.004672958 0.000035710 -0.004740031 10 1 -0.000130940 -0.000013938 0.000514079 11 1 0.000284840 -0.000086015 -0.001752956 12 6 0.001241749 0.002278951 0.005729970 13 1 0.000711997 -0.001453167 0.000126985 14 1 0.000621768 0.001040674 -0.000820216 15 6 -0.004427224 0.002111646 -0.003844740 16 1 0.001759218 0.001488770 0.002910230 17 6 0.003724875 -0.004584433 -0.000533407 18 1 0.000480909 -0.000064260 0.000403717 19 8 0.000446905 -0.001622827 0.000215977 20 8 0.000023540 -0.001678572 -0.000496665 21 8 0.003214936 0.004239942 0.002282179 22 6 -0.002892990 -0.001305385 -0.002426032 23 6 -0.001957841 0.000772798 -0.000118170 ------------------------------------------------------------------- Cartesian Forces: Max 0.007835806 RMS 0.002821136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008863252 RMS 0.001376948 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 11 14 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 --- -0.07187 0.00076 0.00179 0.00687 0.00757 Eigenvalues --- 0.01095 0.01161 0.01220 0.01504 0.01643 Eigenvalues --- 0.01880 0.02136 0.02322 0.02460 0.02978 Eigenvalues --- 0.03297 0.03316 0.03706 0.03751 0.03871 Eigenvalues --- 0.03918 0.04129 0.04241 0.04749 0.05297 Eigenvalues --- 0.05341 0.05951 0.06492 0.07007 0.07682 Eigenvalues --- 0.08405 0.08994 0.10542 0.10710 0.10828 Eigenvalues --- 0.11898 0.12420 0.15216 0.15531 0.21122 Eigenvalues --- 0.25229 0.27901 0.28357 0.29798 0.30853 Eigenvalues --- 0.31757 0.33019 0.36790 0.38152 0.38304 Eigenvalues --- 0.38669 0.39410 0.40109 0.40457 0.40935 Eigenvalues --- 0.41643 0.43137 0.44602 0.45227 0.50205 Eigenvalues --- 0.56811 0.96165 0.972001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 D12 1 0.55637 0.49209 -0.16402 -0.15571 0.15463 R3 R2 D35 D75 D15 1 -0.15079 0.14852 -0.13289 -0.13261 0.12781 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00200 0.00051 -0.00089 -0.07187 2 R2 -0.04908 0.14852 -0.00052 0.00076 3 R3 0.05515 -0.15079 0.00037 0.00179 4 R4 -0.00205 0.00225 0.00006 0.00687 5 R5 0.05701 -0.15571 0.00085 0.00757 6 R6 -0.00214 0.00263 0.00104 0.01095 7 R7 0.00225 -0.01080 0.00032 0.01161 8 R8 -0.35539 0.49209 -0.00067 0.01220 9 R9 -0.00213 -0.00342 0.00059 0.01504 10 R10 0.00335 -0.02555 0.00003 0.01643 11 R11 -0.28004 0.55637 -0.00072 0.01880 12 R12 -0.00370 0.00195 0.00033 0.02136 13 R13 0.00733 -0.00191 -0.00035 0.02322 14 R14 0.00821 0.01326 -0.00046 0.02460 15 R15 0.20838 0.06564 -0.00014 0.02978 16 R16 -0.00358 0.00059 0.00008 0.03297 17 R17 -0.00363 0.00345 -0.00041 0.03316 18 R18 -0.01606 0.00667 0.00025 0.03706 19 R19 0.04999 -0.16402 -0.00079 0.03751 20 R20 -0.00011 0.01602 0.00033 0.03871 21 R21 -0.00147 -0.01098 0.00002 0.03918 22 R22 0.00419 0.00782 0.00003 0.04129 23 R23 0.00250 -0.00048 -0.00030 0.04241 24 R24 0.00255 -0.00283 -0.00131 0.04749 25 R25 0.00577 0.01076 0.00002 0.05297 26 R26 0.00121 0.00868 -0.00044 0.05341 27 A1 0.01091 -0.03803 0.00161 0.05951 28 A2 0.01090 0.03049 -0.00055 0.06492 29 A3 -0.02091 0.01016 -0.00033 0.07007 30 A4 0.01131 -0.04626 -0.00025 0.07682 31 A5 -0.01989 0.03035 0.00166 0.08405 32 A6 0.01032 0.02073 -0.00105 0.08994 33 A7 -0.01544 0.03461 0.00056 0.10542 34 A8 -0.03217 0.02430 0.00018 0.10710 35 A9 0.05672 -0.04967 0.00004 0.10828 36 A10 -0.01062 -0.01063 -0.00018 0.11898 37 A11 0.00255 -0.01646 -0.00136 0.12420 38 A12 0.07531 -0.04611 -0.00154 0.15216 39 A13 -0.01012 0.00997 -0.00175 0.15531 40 A14 -0.03744 0.03529 0.00040 0.21122 41 A15 0.09183 -0.07758 -0.00285 0.25229 42 A16 -0.00295 0.00634 -0.00118 0.27901 43 A17 0.02878 -0.01517 -0.00089 0.28357 44 A18 0.02096 -0.05261 0.00165 0.29798 45 A19 0.03204 -0.02197 0.00067 0.30853 46 A20 -0.01870 -0.01243 0.00629 0.31757 47 A21 -0.03041 0.03058 0.00299 0.33019 48 A22 -0.00976 0.01601 -0.00406 0.36790 49 A23 -0.01155 -0.02662 -0.00286 0.38152 50 A24 0.03888 0.01274 0.00111 0.38304 51 A25 -0.07798 0.06761 -0.00002 0.38669 52 A26 -0.01085 0.00789 0.00356 0.39410 53 A27 0.01264 0.00230 -0.00018 0.40109 54 A28 -0.00739 -0.00468 0.00094 0.40457 55 A29 0.00296 0.00967 -0.00051 0.40935 56 A30 0.00213 -0.01274 0.00021 0.41643 57 A31 0.00137 -0.00339 -0.00031 0.43137 58 A32 0.08912 -0.07576 0.00133 0.44602 59 A33 0.02451 -0.00805 0.00463 0.45227 60 A34 0.04556 -0.01946 -0.01030 0.50205 61 A35 -0.05715 0.03171 -0.00757 0.56811 62 A36 -0.02781 0.00527 0.00171 0.96165 63 A37 -0.00036 0.01872 -0.00249 0.97200 64 A38 -0.07505 0.04441 0.000001000.00000 65 A39 -0.00781 -0.00723 0.000001000.00000 66 A40 0.09401 -0.09241 0.000001000.00000 67 A41 0.05771 -0.04295 0.000001000.00000 68 A42 -0.03244 0.03190 0.000001000.00000 69 A43 -0.01480 0.03423 0.000001000.00000 70 A44 -0.02410 0.00365 0.000001000.00000 71 A45 0.00201 -0.01887 0.000001000.00000 72 A46 -0.00744 0.00224 0.000001000.00000 73 A47 0.00354 -0.01464 0.000001000.00000 74 A48 0.00390 0.01242 0.000001000.00000 75 A49 -0.01094 0.01102 0.000001000.00000 76 A50 0.01111 -0.01976 0.000001000.00000 77 A51 -0.00002 0.00866 0.000001000.00000 78 D1 0.05930 -0.02168 0.000001000.00000 79 D2 0.04702 -0.05528 0.000001000.00000 80 D3 0.06643 -0.00060 0.000001000.00000 81 D4 0.05415 -0.03419 0.000001000.00000 82 D5 -0.02518 0.02208 0.000001000.00000 83 D6 0.12237 -0.09537 0.000001000.00000 84 D7 0.00857 -0.01800 0.000001000.00000 85 D8 -0.03233 0.00759 0.000001000.00000 86 D9 0.11523 -0.10986 0.000001000.00000 87 D10 0.00143 -0.03248 0.000001000.00000 88 D11 -0.00544 -0.01051 0.000001000.00000 89 D12 -0.16639 0.15463 0.000001000.00000 90 D13 -0.09324 0.05257 0.000001000.00000 91 D14 -0.01784 -0.03733 0.000001000.00000 92 D15 -0.17880 0.12781 0.000001000.00000 93 D16 -0.10564 0.02576 0.000001000.00000 94 D17 -0.17425 0.09048 0.000001000.00000 95 D18 -0.17769 0.09054 0.000001000.00000 96 D19 -0.16291 0.11981 0.000001000.00000 97 D20 -0.02988 -0.03463 0.000001000.00000 98 D21 -0.03332 -0.03457 0.000001000.00000 99 D22 -0.01854 -0.00530 0.000001000.00000 100 D23 -0.07068 0.01066 0.000001000.00000 101 D24 -0.07411 0.01072 0.000001000.00000 102 D25 -0.05933 0.03999 0.000001000.00000 103 D26 0.02297 0.00644 0.000001000.00000 104 D27 0.03966 0.00712 0.000001000.00000 105 D28 0.01416 -0.00296 0.000001000.00000 106 D29 0.02264 0.02500 0.000001000.00000 107 D30 0.03933 0.02568 0.000001000.00000 108 D31 0.01383 0.01560 0.000001000.00000 109 D32 0.02844 0.00118 0.000001000.00000 110 D33 0.04513 0.00186 0.000001000.00000 111 D34 0.01963 -0.00822 0.000001000.00000 112 D35 0.10565 -0.13289 0.000001000.00000 113 D36 0.11142 -0.11296 0.000001000.00000 114 D37 0.11563 -0.11834 0.000001000.00000 115 D38 -0.05138 0.02753 0.000001000.00000 116 D39 -0.04561 0.04746 0.000001000.00000 117 D40 -0.04139 0.04208 0.000001000.00000 118 D41 -0.00831 -0.01619 0.000001000.00000 119 D42 -0.00254 0.00374 0.000001000.00000 120 D43 0.00168 -0.00164 0.000001000.00000 121 D44 0.06769 -0.01237 0.000001000.00000 122 D45 0.07102 -0.01307 0.000001000.00000 123 D46 0.07234 0.00522 0.000001000.00000 124 D47 0.05128 -0.00184 0.000001000.00000 125 D48 0.05461 -0.00254 0.000001000.00000 126 D49 0.05592 0.01575 0.000001000.00000 127 D50 0.04584 0.00428 0.000001000.00000 128 D51 0.04917 0.00357 0.000001000.00000 129 D52 0.05049 0.02187 0.000001000.00000 130 D53 0.00396 0.05893 0.000001000.00000 131 D54 0.02671 0.03532 0.000001000.00000 132 D55 0.02843 0.01967 0.000001000.00000 133 D56 0.04984 -0.00174 0.000001000.00000 134 D57 0.03873 -0.01745 0.000001000.00000 135 D58 0.03426 -0.01186 0.000001000.00000 136 D59 0.03680 0.02460 0.000001000.00000 137 D60 0.02569 0.00890 0.000001000.00000 138 D61 0.02122 0.01449 0.000001000.00000 139 D62 0.03294 0.01343 0.000001000.00000 140 D63 0.02182 -0.00227 0.000001000.00000 141 D64 0.01735 0.00332 0.000001000.00000 142 D65 -0.10432 0.03231 0.000001000.00000 143 D66 0.11862 -0.04146 0.000001000.00000 144 D67 -0.06791 0.08578 0.000001000.00000 145 D68 -0.04926 -0.00167 0.000001000.00000 146 D69 0.05432 -0.11544 0.000001000.00000 147 D70 -0.10485 0.03553 0.000001000.00000 148 D71 -0.15973 0.09052 0.000001000.00000 149 D72 -0.05614 -0.02324 0.000001000.00000 150 D73 -0.21531 0.12772 0.000001000.00000 151 D74 0.01188 -0.01884 0.000001000.00000 152 D75 0.11547 -0.13261 0.000001000.00000 153 D76 -0.04370 0.01836 0.000001000.00000 154 D77 0.11532 -0.00757 0.000001000.00000 155 D78 0.11579 -0.01173 0.000001000.00000 156 D79 0.24119 -0.10679 0.000001000.00000 157 D80 0.24165 -0.11095 0.000001000.00000 158 D81 0.07137 0.00338 0.000001000.00000 159 D82 0.07184 -0.00078 0.000001000.00000 160 D83 -0.01808 -0.01020 0.000001000.00000 161 D84 -0.00857 -0.01593 0.000001000.00000 162 D85 -0.00765 -0.02436 0.000001000.00000 163 D86 0.00185 -0.03009 0.000001000.00000 164 D87 -0.15762 0.12359 0.000001000.00000 165 D88 -0.14811 0.11786 0.000001000.00000 166 D89 -0.07048 -0.01843 0.000001000.00000 167 D90 -0.07007 -0.02171 0.000001000.00000 168 D91 0.04348 0.02885 0.000001000.00000 169 D92 0.05078 0.02446 0.000001000.00000 RFO step: Lambda0=1.103561705D-05 Lambda=-1.33898043D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02483564 RMS(Int)= 0.00043390 Iteration 2 RMS(Cart)= 0.00045551 RMS(Int)= 0.00012870 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00012870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07876 -0.00047 0.00000 0.00153 0.00153 2.08029 R2 2.65257 -0.00815 0.00000 -0.01642 -0.01613 2.63644 R3 2.65261 -0.00886 0.00000 -0.02450 -0.02439 2.62822 R4 2.08001 -0.00032 0.00000 0.00005 0.00005 2.08006 R5 2.63554 -0.00356 0.00000 -0.00775 -0.00758 2.62796 R6 2.08275 -0.00019 0.00000 0.00091 0.00091 2.08366 R7 2.83277 -0.00525 0.00000 -0.02037 -0.02055 2.81222 R8 4.01825 0.00004 0.00000 0.06289 0.06260 4.08086 R9 2.08227 -0.00001 0.00000 0.00064 0.00064 2.08290 R10 2.80569 0.00232 0.00000 0.01360 0.01363 2.81932 R11 4.15194 -0.00265 0.00000 -0.04666 -0.04667 4.10527 R12 2.12674 -0.00032 0.00000 0.00107 0.00107 2.12781 R13 2.12382 -0.00118 0.00000 -0.00325 -0.00312 2.12070 R14 2.88307 -0.00263 0.00000 -0.00640 -0.00649 2.87657 R15 4.21591 -0.00004 0.00000 -0.03897 -0.03879 4.17712 R16 2.12353 0.00056 0.00000 -0.00151 -0.00151 2.12202 R17 2.12496 0.00051 0.00000 0.00230 0.00230 2.12726 R18 2.05699 0.00313 0.00000 0.00732 0.00727 2.06426 R19 2.65632 0.00197 0.00000 0.00347 0.00328 2.65960 R20 2.81887 0.00026 0.00000 -0.00165 -0.00167 2.81720 R21 2.06368 0.00049 0.00000 0.00153 0.00153 2.06521 R22 2.80766 0.00093 0.00000 0.00823 0.00826 2.81592 R23 2.30726 -0.00168 0.00000 -0.00072 -0.00072 2.30654 R24 2.30587 0.00160 0.00000 0.00047 0.00047 2.30633 R25 2.67160 -0.00430 0.00000 -0.01204 -0.01206 2.65954 R26 2.66299 0.00046 0.00000 0.00043 0.00043 2.66343 A1 2.10380 -0.00118 0.00000 -0.00600 -0.00598 2.09782 A2 2.10886 -0.00111 0.00000 -0.00288 -0.00284 2.10601 A3 2.05888 0.00233 0.00000 0.00709 0.00695 2.06584 A4 2.10010 -0.00029 0.00000 -0.00032 -0.00030 2.09981 A5 2.06560 0.00015 0.00000 -0.00248 -0.00253 2.06307 A6 2.10433 0.00024 0.00000 0.00309 0.00311 2.10744 A7 2.08541 0.00037 0.00000 0.00715 0.00703 2.09244 A8 2.07869 0.00026 0.00000 0.01424 0.01390 2.09259 A9 1.71769 -0.00063 0.00000 -0.02015 -0.02006 1.69763 A10 2.03494 -0.00070 0.00000 -0.00638 -0.00658 2.02835 A11 1.71891 -0.00065 0.00000 -0.00297 -0.00295 1.71596 A12 1.65922 0.00146 0.00000 -0.01149 -0.01147 1.64775 A13 2.09294 0.00086 0.00000 0.00373 0.00374 2.09668 A14 2.09941 -0.00072 0.00000 -0.00226 -0.00258 2.09683 A15 1.67149 -0.00033 0.00000 0.01122 0.01133 1.68282 A16 2.03602 -0.00025 0.00000 -0.01011 -0.01016 2.02586 A17 1.71201 -0.00070 0.00000 0.00176 0.00175 1.71376 A18 1.63832 0.00132 0.00000 0.01133 0.01132 1.64964 A19 1.87356 -0.00027 0.00000 0.00430 0.00444 1.87801 A20 1.92366 0.00004 0.00000 -0.00256 -0.00264 1.92102 A21 1.97229 0.00103 0.00000 0.00804 0.00775 1.98005 A22 1.86788 -0.00011 0.00000 -0.00963 -0.00964 1.85824 A23 1.90642 -0.00044 0.00000 -0.00166 -0.00177 1.90465 A24 1.91658 -0.00032 0.00000 0.00058 0.00086 1.91744 A25 1.72350 0.00090 0.00000 0.02288 0.02285 1.74636 A26 1.99441 -0.00278 0.00000 -0.01053 -0.01087 1.98354 A27 1.91443 0.00042 0.00000 0.00094 0.00108 1.91552 A28 1.88265 0.00123 0.00000 -0.00266 -0.00283 1.87982 A29 1.89508 0.00232 0.00000 0.02413 0.02429 1.91937 A30 1.91736 -0.00062 0.00000 -0.01322 -0.01329 1.90407 A31 1.85491 -0.00046 0.00000 0.00185 0.00189 1.85681 A32 1.57600 -0.00005 0.00000 -0.01917 -0.01913 1.55687 A33 1.89567 -0.00133 0.00000 -0.01085 -0.01111 1.88457 A34 1.71486 0.00104 0.00000 0.01086 0.01100 1.72587 A35 2.20398 0.00020 0.00000 0.00395 0.00369 2.20766 A36 2.09398 0.00004 0.00000 0.00282 0.00286 2.09684 A37 1.86309 -0.00001 0.00000 0.00463 0.00461 1.86770 A38 1.84004 -0.00112 0.00000 -0.00237 -0.00277 1.83727 A39 1.86337 -0.00105 0.00000 0.00573 0.00540 1.86877 A40 1.52482 0.00037 0.00000 0.01258 0.01256 1.53738 A41 1.77112 0.00081 0.00000 -0.00734 -0.00704 1.76408 A42 2.20854 0.00075 0.00000 -0.00137 -0.00134 2.20719 A43 1.87383 -0.00101 0.00000 -0.00637 -0.00643 1.86741 A44 2.09671 0.00026 0.00000 0.00198 0.00195 2.09866 A45 1.87932 0.00170 0.00000 0.00601 0.00595 1.88527 A46 2.35056 0.00019 0.00000 -0.00052 -0.00049 2.35007 A47 1.90373 0.00016 0.00000 -0.00131 -0.00138 1.90235 A48 2.02889 -0.00036 0.00000 0.00184 0.00188 2.03076 A49 2.35537 -0.00032 0.00000 -0.00334 -0.00337 2.35200 A50 1.90449 -0.00084 0.00000 -0.00244 -0.00245 1.90204 A51 2.02316 0.00117 0.00000 0.00599 0.00596 2.02912 D1 -0.00403 0.00045 0.00000 0.01367 0.01370 0.00967 D2 -2.97306 -0.00023 0.00000 0.01147 0.01152 -2.96154 D3 2.97553 0.00062 0.00000 0.00104 0.00100 2.97652 D4 0.00651 -0.00005 0.00000 -0.00115 -0.00119 0.00532 D5 0.00090 0.00021 0.00000 0.00318 0.00335 0.00426 D6 -2.69721 0.00056 0.00000 -0.03257 -0.03279 -2.73000 D7 1.82959 -0.00084 0.00000 -0.01076 -0.01064 1.81895 D8 -2.97817 0.00004 0.00000 0.01614 0.01642 -2.96175 D9 0.60690 0.00038 0.00000 -0.01961 -0.01972 0.58718 D10 -1.14949 -0.00101 0.00000 0.00221 0.00243 -1.14706 D11 2.92832 0.00077 0.00000 0.02621 0.02630 2.95462 D12 -0.57445 0.00036 0.00000 -0.00325 -0.00330 -0.57775 D13 1.13433 0.00159 0.00000 0.01639 0.01632 1.15065 D14 -0.04027 0.00015 0.00000 0.02437 0.02446 -0.01581 D15 2.74014 -0.00025 0.00000 -0.00510 -0.00514 2.73500 D16 -1.83426 0.00097 0.00000 0.01454 0.01448 -1.81978 D17 1.47457 0.00001 0.00000 0.05461 0.05479 1.52936 D18 -2.78015 -0.00026 0.00000 0.04422 0.04443 -2.73573 D19 -0.62849 0.00010 0.00000 0.04885 0.04916 -0.57933 D20 -1.23611 0.00009 0.00000 0.01668 0.01677 -1.21934 D21 0.79235 -0.00018 0.00000 0.00630 0.00640 0.79875 D22 2.94401 0.00018 0.00000 0.01092 0.01113 2.95515 D23 -3.01855 0.00019 0.00000 0.02742 0.02737 -2.99118 D24 -0.99009 -0.00008 0.00000 0.01704 0.01701 -0.97308 D25 1.16158 0.00028 0.00000 0.02166 0.02174 1.18331 D26 -3.10343 -0.00008 0.00000 0.02573 0.02576 -3.07766 D27 0.93238 0.00009 0.00000 0.03280 0.03265 0.96503 D28 -1.00251 0.00005 0.00000 0.02630 0.02629 -0.97622 D29 -0.97975 -0.00003 0.00000 0.02704 0.02715 -0.95260 D30 3.05606 0.00013 0.00000 0.03411 0.03404 3.09009 D31 1.12117 0.00009 0.00000 0.02761 0.02767 1.14884 D32 1.07764 -0.00055 0.00000 0.01748 0.01748 1.09512 D33 -1.16974 -0.00038 0.00000 0.02454 0.02438 -1.14537 D34 -3.10463 -0.00042 0.00000 0.01805 0.01801 -3.08662 D35 0.50254 -0.00101 0.00000 0.03172 0.03164 0.53418 D36 2.63499 0.00038 0.00000 0.05648 0.05644 2.69143 D37 -1.63495 0.00074 0.00000 0.05771 0.05770 -1.57725 D38 -2.98885 -0.00117 0.00000 0.00589 0.00591 -2.98294 D39 -0.85641 0.00022 0.00000 0.03066 0.03072 -0.82570 D40 1.15684 0.00057 0.00000 0.03189 0.03197 1.18881 D41 -1.22507 -0.00131 0.00000 0.01214 0.01201 -1.21306 D42 0.90737 0.00008 0.00000 0.03691 0.03681 0.94418 D43 2.92062 0.00044 0.00000 0.03814 0.03807 2.95869 D44 -1.06830 0.00150 0.00000 0.02926 0.02948 -1.03882 D45 2.98979 0.00076 0.00000 0.02539 0.02548 3.01527 D46 0.89141 0.00037 0.00000 0.02122 0.02137 0.91278 D47 3.09644 0.00084 0.00000 0.02249 0.02261 3.11904 D48 0.87134 0.00009 0.00000 0.01862 0.01860 0.88994 D49 -1.22704 -0.00030 0.00000 0.01446 0.01449 -1.21254 D50 1.04338 0.00093 0.00000 0.03033 0.03047 1.07385 D51 -1.18172 0.00019 0.00000 0.02646 0.02646 -1.15526 D52 3.00309 -0.00020 0.00000 0.02230 0.02235 3.02545 D53 0.62359 0.00010 0.00000 -0.01018 -0.01033 0.61326 D54 2.65560 -0.00026 0.00000 -0.01184 -0.01182 2.64378 D55 -1.56022 -0.00102 0.00000 -0.01905 -0.01898 -1.57920 D56 0.08260 0.00011 0.00000 -0.05278 -0.05272 0.02988 D57 -2.06039 -0.00027 0.00000 -0.06490 -0.06488 -2.12526 D58 2.20106 -0.00069 0.00000 -0.07347 -0.07340 2.12766 D59 -2.00161 0.00009 0.00000 -0.06220 -0.06212 -2.06373 D60 2.13858 -0.00029 0.00000 -0.07433 -0.07427 2.06431 D61 0.11685 -0.00072 0.00000 -0.08290 -0.08279 0.03405 D62 2.23818 0.00067 0.00000 -0.04993 -0.04995 2.18823 D63 0.09519 0.00029 0.00000 -0.06205 -0.06211 0.03309 D64 -1.92654 -0.00014 0.00000 -0.07063 -0.07063 -1.99717 D65 0.26887 -0.00098 0.00000 0.04157 0.04164 0.31050 D66 1.34247 0.00017 0.00000 -0.04550 -0.04543 1.29704 D67 -2.37995 0.00067 0.00000 -0.01911 -0.01891 -2.39886 D68 0.07784 -0.00069 0.00000 -0.03687 -0.03668 0.04116 D69 1.81285 -0.00071 0.00000 -0.01631 -0.01635 1.79650 D70 -1.81017 -0.00073 0.00000 -0.02837 -0.02833 -1.83850 D71 -1.74980 0.00039 0.00000 -0.00386 -0.00351 -1.75331 D72 -0.01479 0.00037 0.00000 0.01670 0.01682 0.00202 D73 2.64538 0.00035 0.00000 0.00464 0.00484 2.65022 D74 1.91120 -0.00006 0.00000 -0.02698 -0.02680 1.88440 D75 -2.63698 -0.00008 0.00000 -0.00642 -0.00647 -2.64345 D76 0.02319 -0.00010 0.00000 -0.01848 -0.01845 0.00474 D77 -1.20828 -0.00068 0.00000 0.01733 0.01721 -1.19107 D78 1.93816 -0.00085 0.00000 0.01354 0.01341 1.95157 D79 0.45239 -0.00012 0.00000 0.00186 0.00188 0.45427 D80 -2.68436 -0.00028 0.00000 -0.00192 -0.00192 -2.68628 D81 3.11380 0.00036 0.00000 0.02358 0.02364 3.13744 D82 -0.02295 0.00019 0.00000 0.01980 0.01984 -0.00311 D83 1.19475 0.00069 0.00000 -0.00238 -0.00224 1.19252 D84 -1.96806 0.00112 0.00000 0.01035 0.01050 -1.95756 D85 -3.13664 -0.00047 0.00000 -0.00132 -0.00138 -3.13803 D86 -0.01627 -0.00004 0.00000 0.01142 0.01135 -0.00492 D87 -0.43972 -0.00029 0.00000 -0.01334 -0.01334 -0.45306 D88 2.68066 0.00014 0.00000 -0.00061 -0.00061 2.68005 D89 0.01275 -0.00022 0.00000 -0.01273 -0.01274 0.00001 D90 -3.12500 -0.00035 0.00000 -0.01572 -0.01576 -3.14076 D91 0.00172 0.00017 0.00000 0.00121 0.00123 0.00295 D92 3.12662 0.00050 0.00000 0.01112 0.01121 3.13783 Item Value Threshold Converged? Maximum Force 0.008863 0.000450 NO RMS Force 0.001377 0.000300 NO Maximum Displacement 0.104231 0.001800 NO RMS Displacement 0.024848 0.001200 NO Predicted change in Energy=-7.306496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636984 0.133133 0.065306 2 1 0 -2.152568 0.716211 -0.713185 3 6 0 -1.574487 -1.257650 -0.025500 4 1 0 -2.031874 -1.779676 -0.879822 5 6 0 -1.226952 0.737056 1.249136 6 1 0 -1.421959 1.809541 1.415055 7 6 0 -1.110881 -1.968091 1.076441 8 1 0 -1.211805 -3.065176 1.109852 9 6 0 -0.116369 0.140740 2.040111 10 1 0 0.849079 0.563705 1.644054 11 1 0 -0.189740 0.464941 3.111980 12 6 0 -0.064664 -1.378577 1.961725 13 1 0 -0.146856 -1.818779 2.991496 14 1 0 0.939403 -1.692708 1.561263 15 6 0 -2.781637 -0.062868 2.516613 16 1 0 -2.386766 0.526688 3.347126 17 6 0 -2.758348 -1.465254 2.400220 18 1 0 -2.343230 -2.170305 3.124739 19 8 0 -4.458577 1.513952 1.531056 20 8 0 -4.381026 -2.909704 1.154594 21 8 0 -4.633855 -0.688761 1.195014 22 6 0 -3.969674 0.418297 1.755345 23 6 0 -3.927731 -1.852157 1.561585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100843 0.000000 3 C 1.395144 2.168690 0.000000 4 H 2.169802 2.504354 1.100719 0.000000 5 C 1.390793 2.169770 2.392557 3.393273 0.000000 6 H 2.162962 2.501712 3.392067 4.303596 1.102624 7 C 2.390464 3.390185 1.390659 2.170414 2.713138 8 H 3.391317 4.302021 2.165112 2.506756 3.804812 9 C 2.492426 3.472450 2.889351 3.985369 1.488163 10 H 2.976298 3.819648 3.460985 4.490131 2.120357 11 H 3.389224 4.306706 3.837789 4.936218 2.149429 12 C 2.890305 3.987810 2.498650 3.479251 2.516863 13 H 3.820083 4.916677 3.384562 4.306033 3.276388 14 H 3.494189 4.531698 3.004453 3.846420 3.270210 15 C 2.712481 3.381463 3.057295 3.878834 2.159496 16 H 3.389307 4.071473 3.901059 4.828287 2.406447 17 C 3.043701 3.849552 2.707165 3.374211 2.918961 18 H 3.894193 4.806037 3.368666 4.035597 3.635480 19 O 3.466479 3.315221 4.292158 4.748601 3.335633 20 O 4.239713 4.647783 3.463895 3.306710 4.822445 21 O 3.306506 3.431028 3.342606 3.502191 3.693625 22 C 2.894649 3.079654 3.423028 3.940845 2.807201 23 C 3.380495 3.862939 2.900005 3.091924 3.754445 6 7 8 9 10 6 H 0.000000 7 C 3.805513 0.000000 8 H 4.888781 1.102224 0.000000 9 C 2.209107 2.522872 3.513297 0.000000 10 H 2.600415 3.251710 4.207302 1.125989 0.000000 11 H 2.491158 3.303265 4.185075 1.122226 1.801030 12 C 3.507876 1.491919 2.210483 1.522216 2.169862 13 H 4.156412 2.149202 2.495637 2.178481 2.912682 14 H 4.226483 2.124747 2.591357 2.169213 2.259738 15 C 2.562825 2.914687 3.668406 2.715173 3.786298 16 H 2.511865 3.606635 4.391744 2.648008 3.656845 17 C 3.671616 2.172414 2.572274 3.112707 4.207373 18 H 4.428424 2.398979 2.478041 3.387663 4.456240 19 O 3.053176 4.851635 5.629152 4.582534 5.393232 20 O 5.576306 3.403909 3.173348 5.317579 6.297471 21 O 4.075072 3.749945 4.167136 4.670111 5.642062 22 C 2.922706 3.785294 4.489664 3.873769 4.822231 23 C 4.439414 2.860673 3.008609 4.327483 5.353607 11 12 13 14 15 11 H 0.000000 12 C 2.176532 0.000000 13 H 2.287299 1.122925 0.000000 14 H 2.887064 1.125699 1.800393 0.000000 15 C 2.711268 3.069354 3.201689 4.173154 0.000000 16 H 2.210436 3.307798 3.262651 4.379318 1.092360 17 C 3.290896 2.730517 2.700829 3.798545 1.407401 18 H 3.403264 2.677928 2.228314 3.667184 2.236808 19 O 4.671479 5.278131 5.641890 6.278676 2.503959 20 O 5.725947 4.650461 4.742628 5.472972 3.538024 21 O 4.975534 4.684143 4.963612 5.674791 2.359889 22 C 4.016284 4.303539 4.598534 5.347247 1.490799 23 C 4.663180 3.912502 4.042373 4.869745 2.329628 16 17 18 19 20 16 H 0.000000 17 C 2.236635 0.000000 18 H 2.706497 1.092863 0.000000 19 O 2.926637 3.538628 4.537430 0.000000 20 O 4.537958 2.504217 2.929299 4.440323 0.000000 21 O 3.340406 2.360718 3.341523 2.235082 2.235652 22 C 2.247469 2.330437 3.349839 1.220570 3.406714 23 C 3.349871 1.490121 2.248403 3.407847 1.220460 21 22 23 21 O 0.000000 22 C 1.407368 0.000000 23 C 1.409424 2.279093 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 0.837527 -0.654342 1.450139 2 1 0 0.324281 -1.183949 2.267421 3 6 0 0.860865 0.740350 1.423403 4 1 0 0.374631 1.319509 2.223235 5 6 0 1.284426 -1.344260 0.328266 6 1 0 1.121377 -2.432030 0.251114 7 6 0 1.324402 1.368005 0.272267 8 1 0 1.194510 2.455036 0.144244 9 6 0 2.392226 -0.785640 -0.493533 10 1 0 3.361635 -1.146057 -0.048341 11 1 0 2.346458 -1.201205 -1.534975 12 6 0 2.401526 0.735721 -0.543726 13 1 0 2.325575 1.084823 -1.608300 14 1 0 3.389566 1.110933 -0.156179 15 6 0 -0.268791 -0.698740 -1.026077 16 1 0 0.156365 -1.344922 -1.797402 17 6 0 -0.285403 0.708559 -1.028902 18 1 0 0.123191 1.361362 -1.804304 19 8 0 -1.919609 -2.233591 0.064265 20 8 0 -1.968087 2.206467 0.064692 21 8 0 -2.160139 -0.016224 0.209259 22 6 0 -1.456590 -1.147376 -0.244834 23 6 0 -1.479342 1.131603 -0.244044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570418 0.8587942 0.6515986 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 468.6812291468 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.007906 0.000342 -0.006061 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) = -0.514024190459E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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 -0.001431382 0.002918940 -0.001576186 2 1 0.000182782 0.000182574 -0.000227488 3 6 -0.000431732 -0.002966361 -0.000785952 4 1 -0.000015839 -0.000101721 -0.000084006 5 6 0.000801831 0.002434110 0.000075402 6 1 -0.000365683 -0.000010508 0.000261659 7 6 0.001901354 -0.000721119 0.001051753 8 1 -0.000177335 0.000003934 -0.000031883 9 6 0.001248306 -0.000748140 0.001040622 10 1 0.000058432 0.000066886 -0.000084755 11 1 0.000324735 0.000168553 0.000263960 12 6 -0.000763420 -0.001249350 0.000061747 13 1 0.000263371 0.000171585 -0.000004915 14 1 -0.000107004 -0.000125272 -0.000338980 15 6 -0.002772400 -0.000094363 -0.000263218 16 1 0.000683033 -0.000129701 0.000223413 17 6 -0.000619613 0.000289743 0.000429887 18 1 0.000305300 0.000217140 -0.000036787 19 8 -0.000375336 -0.000021487 0.000234667 20 8 -0.000139236 0.000271217 0.000189032 21 8 -0.000525780 -0.000916465 -0.000746442 22 6 0.001263618 0.000093239 0.000274208 23 6 0.000691997 0.000266568 0.000074264 ------------------------------------------------------------------- Cartesian Forces: Max 0.002966361 RMS 0.000884465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003367705 RMS 0.000423604 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 11 19 21 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 --- -0.07250 0.00016 0.00233 0.00699 0.00745 Eigenvalues --- 0.01047 0.01175 0.01188 0.01503 0.01647 Eigenvalues --- 0.01869 0.02143 0.02334 0.02470 0.02972 Eigenvalues --- 0.03300 0.03323 0.03708 0.03773 0.03879 Eigenvalues --- 0.03921 0.04144 0.04244 0.04757 0.05304 Eigenvalues --- 0.05337 0.05946 0.06467 0.07009 0.07693 Eigenvalues --- 0.08448 0.09005 0.10549 0.10718 0.10829 Eigenvalues --- 0.11970 0.12449 0.15307 0.15561 0.21167 Eigenvalues --- 0.25287 0.28000 0.28417 0.29867 0.30947 Eigenvalues --- 0.31957 0.33139 0.37009 0.38223 0.38369 Eigenvalues --- 0.38783 0.39429 0.40110 0.40462 0.40938 Eigenvalues --- 0.41672 0.43171 0.44621 0.45282 0.50411 Eigenvalues --- 0.56983 0.96224 0.972011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 D12 1 0.54748 0.49964 -0.16317 -0.15544 0.15277 R3 R2 D73 D19 D75 1 -0.14983 0.14980 0.13125 0.12998 -0.12903 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00187 0.00064 0.00101 -0.07250 2 R2 -0.04907 0.14980 -0.00037 0.00016 3 R3 0.05504 -0.14983 0.00034 0.00233 4 R4 -0.00187 0.00215 0.00041 0.00699 5 R5 0.05702 -0.15544 0.00008 0.00745 6 R6 -0.00198 0.00255 0.00033 0.01047 7 R7 0.00338 -0.01142 -0.00008 0.01175 8 R8 -0.35643 0.49964 -0.00035 0.01188 9 R9 -0.00196 -0.00332 -0.00005 0.01503 10 R10 0.00204 -0.02495 -0.00014 0.01647 11 R11 -0.27756 0.54748 -0.00012 0.01869 12 R12 -0.00340 0.00193 -0.00008 0.02143 13 R13 0.00747 -0.00114 -0.00029 0.02334 14 R14 0.00887 0.01285 -0.00022 0.02470 15 R15 0.21037 0.04969 -0.00024 0.02972 16 R16 -0.00321 0.00033 -0.00015 0.03300 17 R17 -0.00338 0.00374 0.00014 0.03323 18 R18 -0.01653 0.00662 -0.00003 0.03708 19 R19 0.04922 -0.16317 -0.00027 0.03773 20 R20 -0.00056 0.01521 0.00021 0.03879 21 R21 -0.00139 -0.01073 0.00000 0.03921 22 R22 0.00372 0.00853 -0.00037 0.04144 23 R23 0.00230 -0.00035 -0.00009 0.04244 24 R24 0.00230 -0.00315 -0.00038 0.04757 25 R25 0.00611 0.00911 -0.00044 0.05304 26 R26 0.00143 0.00789 -0.00021 0.05337 27 A1 0.01093 -0.03854 0.00034 0.05946 28 A2 0.01090 0.02976 -0.00027 0.06467 29 A3 -0.02087 0.01121 0.00014 0.07009 30 A4 0.01078 -0.04549 0.00055 0.07693 31 A5 -0.01885 0.02818 -0.00031 0.08448 32 A6 0.00966 0.02191 0.00004 0.09005 33 A7 -0.01385 0.03329 0.00011 0.10549 34 A8 -0.03024 0.02449 0.00007 0.10718 35 A9 0.05637 -0.05249 0.00006 0.10829 36 A10 -0.00905 -0.01152 -0.00056 0.11970 37 A11 0.00190 -0.01495 -0.00007 0.12449 38 A12 0.07583 -0.04986 -0.00038 0.15307 39 A13 -0.01247 0.01274 0.00058 0.15561 40 A14 -0.03799 0.03597 -0.00022 0.21167 41 A15 0.09154 -0.07939 0.00074 0.25287 42 A16 -0.00349 0.00532 0.00003 0.28000 43 A17 0.02916 -0.01462 -0.00008 0.28417 44 A18 0.01955 -0.04719 -0.00083 0.29867 45 A19 0.03112 -0.02038 0.00049 0.30947 46 A20 -0.01890 -0.01154 -0.00191 0.31957 47 A21 -0.02941 0.02898 0.00026 0.33139 48 A22 -0.00949 0.01413 0.00058 0.37009 49 A23 -0.01106 -0.02535 -0.00037 0.38223 50 A24 0.03851 0.01241 0.00004 0.38369 51 A25 -0.08043 0.07191 0.00059 0.38783 52 A26 -0.00962 0.00912 -0.00126 0.39429 53 A27 0.01223 0.00255 0.00009 0.40110 54 A28 -0.00750 -0.00723 -0.00002 0.40462 55 A29 0.00168 0.01048 0.00005 0.40938 56 A30 0.00237 -0.01401 -0.00054 0.41672 57 A31 0.00125 -0.00223 0.00024 0.43171 58 A32 0.08862 -0.07744 -0.00037 0.44621 59 A33 0.02407 -0.00835 -0.00069 0.45282 60 A34 0.04542 -0.02165 0.00306 0.50411 61 A35 -0.05379 0.03079 0.00286 0.56983 62 A36 -0.02697 0.00525 -0.00032 0.96224 63 A37 -0.00045 0.01925 0.00024 0.97201 64 A38 -0.07132 0.04684 0.000001000.00000 65 A39 -0.00851 -0.00625 0.000001000.00000 66 A40 0.09480 -0.09228 0.000001000.00000 67 A41 0.05715 -0.03941 0.000001000.00000 68 A42 -0.03346 0.03356 0.000001000.00000 69 A43 -0.01465 0.03286 0.000001000.00000 70 A44 -0.02503 0.00316 0.000001000.00000 71 A45 0.00195 -0.01887 0.000001000.00000 72 A46 -0.00642 0.00211 0.000001000.00000 73 A47 0.00260 -0.01408 0.000001000.00000 74 A48 0.00382 0.01198 0.000001000.00000 75 A49 -0.01012 0.01108 0.000001000.00000 76 A50 0.01068 -0.01928 0.000001000.00000 77 A51 -0.00050 0.00817 0.000001000.00000 78 D1 0.05881 -0.01974 0.000001000.00000 79 D2 0.04750 -0.05221 0.000001000.00000 80 D3 0.06601 -0.00106 0.000001000.00000 81 D4 0.05470 -0.03353 0.000001000.00000 82 D5 -0.02533 0.02232 0.000001000.00000 83 D6 0.12466 -0.10382 0.000001000.00000 84 D7 0.00830 -0.01902 0.000001000.00000 85 D8 -0.03255 0.01065 0.000001000.00000 86 D9 0.11744 -0.11548 0.000001000.00000 87 D10 0.00108 -0.03069 0.000001000.00000 88 D11 -0.00640 -0.00689 0.000001000.00000 89 D12 -0.16539 0.15277 0.000001000.00000 90 D13 -0.09481 0.05667 0.000001000.00000 91 D14 -0.01786 -0.03266 0.000001000.00000 92 D15 -0.17685 0.12700 0.000001000.00000 93 D16 -0.10627 0.03090 0.000001000.00000 94 D17 -0.17795 0.10215 0.000001000.00000 95 D18 -0.18183 0.10149 0.000001000.00000 96 D19 -0.16716 0.12998 0.000001000.00000 97 D20 -0.03242 -0.02929 0.000001000.00000 98 D21 -0.03631 -0.02994 0.000001000.00000 99 D22 -0.02164 -0.00145 0.000001000.00000 100 D23 -0.07225 0.01549 0.000001000.00000 101 D24 -0.07614 0.01483 0.000001000.00000 102 D25 -0.06146 0.04333 0.000001000.00000 103 D26 0.02094 0.00624 0.000001000.00000 104 D27 0.03748 0.00623 0.000001000.00000 105 D28 0.01233 -0.00347 0.000001000.00000 106 D29 0.02114 0.02406 0.000001000.00000 107 D30 0.03769 0.02406 0.000001000.00000 108 D31 0.01254 0.01436 0.000001000.00000 109 D32 0.02769 -0.00034 0.000001000.00000 110 D33 0.04424 -0.00035 0.000001000.00000 111 D34 0.01909 -0.01005 0.000001000.00000 112 D35 0.10288 -0.12623 0.000001000.00000 113 D36 0.10749 -0.10398 0.000001000.00000 114 D37 0.11126 -0.10925 0.000001000.00000 115 D38 -0.05145 0.02844 0.000001000.00000 116 D39 -0.04685 0.05070 0.000001000.00000 117 D40 -0.04307 0.04542 0.000001000.00000 118 D41 -0.00913 -0.01140 0.000001000.00000 119 D42 -0.00452 0.01086 0.000001000.00000 120 D43 -0.00075 0.00558 0.000001000.00000 121 D44 0.06535 -0.01488 0.000001000.00000 122 D45 0.06826 -0.01592 0.000001000.00000 123 D46 0.06981 0.00299 0.000001000.00000 124 D47 0.04991 -0.00584 0.000001000.00000 125 D48 0.05282 -0.00689 0.000001000.00000 126 D49 0.05437 0.01203 0.000001000.00000 127 D50 0.04477 0.00064 0.000001000.00000 128 D51 0.04768 -0.00040 0.000001000.00000 129 D52 0.04924 0.01851 0.000001000.00000 130 D53 0.00716 0.05867 0.000001000.00000 131 D54 0.02900 0.03654 0.000001000.00000 132 D55 0.03080 0.02101 0.000001000.00000 133 D56 0.05342 -0.01129 0.000001000.00000 134 D57 0.04308 -0.02927 0.000001000.00000 135 D58 0.03925 -0.02444 0.000001000.00000 136 D59 0.04080 0.01349 0.000001000.00000 137 D60 0.03045 -0.00449 0.000001000.00000 138 D61 0.02663 0.00034 0.000001000.00000 139 D62 0.03678 0.00402 0.000001000.00000 140 D63 0.02644 -0.01396 0.000001000.00000 141 D64 0.02261 -0.00913 0.000001000.00000 142 D65 -0.10851 0.03615 0.000001000.00000 143 D66 0.12050 -0.04433 0.000001000.00000 144 D67 -0.06750 0.08903 0.000001000.00000 145 D68 -0.04866 0.00265 0.000001000.00000 146 D69 0.05476 -0.10933 0.000001000.00000 147 D70 -0.10334 0.03588 0.000001000.00000 148 D71 -0.16058 0.09803 0.000001000.00000 149 D72 -0.05715 -0.01396 0.000001000.00000 150 D73 -0.21526 0.13125 0.000001000.00000 151 D74 0.01221 -0.01704 0.000001000.00000 152 D75 0.11563 -0.12903 0.000001000.00000 153 D76 -0.04247 0.01618 0.000001000.00000 154 D77 0.11342 -0.00455 0.000001000.00000 155 D78 0.11399 -0.00950 0.000001000.00000 156 D79 0.23900 -0.10723 0.000001000.00000 157 D80 0.23957 -0.11218 0.000001000.00000 158 D81 0.06957 0.00741 0.000001000.00000 159 D82 0.07014 0.00246 0.000001000.00000 160 D83 -0.01631 -0.01383 0.000001000.00000 161 D84 -0.00734 -0.01779 0.000001000.00000 162 D85 -0.00722 -0.02580 0.000001000.00000 163 D86 0.00175 -0.02976 0.000001000.00000 164 D87 -0.15663 0.11813 0.000001000.00000 165 D88 -0.14766 0.11416 0.000001000.00000 166 D89 -0.06889 -0.02122 0.000001000.00000 167 D90 -0.06843 -0.02515 0.000001000.00000 168 D91 0.04244 0.03111 0.000001000.00000 169 D92 0.04947 0.02802 0.000001000.00000 RFO step: Lambda0=1.409192122D-05 Lambda=-4.19485627D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05645992 RMS(Int)= 0.00198774 Iteration 2 RMS(Cart)= 0.00229703 RMS(Int)= 0.00056313 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00056313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08029 0.00017 0.00000 -0.00068 -0.00068 2.07961 R2 2.63644 0.00337 0.00000 0.01041 0.01113 2.64757 R3 2.62822 0.00178 0.00000 0.00834 0.00857 2.63678 R4 2.08006 0.00012 0.00000 -0.00072 -0.00072 2.07934 R5 2.62796 0.00124 0.00000 0.01397 0.01444 2.64240 R6 2.08366 0.00009 0.00000 -0.00078 -0.00078 2.08288 R7 2.81222 0.00185 0.00000 0.01049 0.00985 2.82207 R8 4.08086 0.00081 0.00000 0.03846 0.03829 4.11914 R9 2.08290 0.00001 0.00000 0.00083 0.00083 2.08373 R10 2.81932 -0.00047 0.00000 -0.00490 -0.00503 2.81429 R11 4.10527 0.00057 0.00000 -0.06092 -0.06118 4.04409 R12 2.12781 0.00011 0.00000 -0.00089 -0.00089 2.12692 R13 2.12070 0.00027 0.00000 0.00207 0.00239 2.12309 R14 2.87657 0.00098 0.00000 0.00621 0.00584 2.88241 R15 4.17712 0.00049 0.00000 -0.08944 -0.08892 4.08820 R16 2.12202 -0.00009 0.00000 -0.00211 -0.00211 2.11991 R17 2.12726 0.00006 0.00000 0.00164 0.00164 2.12890 R18 2.06426 0.00055 0.00000 0.00060 0.00035 2.06461 R19 2.65960 -0.00007 0.00000 0.00473 0.00420 2.66381 R20 2.81720 -0.00049 0.00000 -0.01103 -0.01102 2.80618 R21 2.06521 -0.00005 0.00000 0.00122 0.00122 2.06643 R22 2.81592 -0.00046 0.00000 -0.00355 -0.00365 2.81227 R23 2.30654 0.00009 0.00000 -0.00016 -0.00016 2.30638 R24 2.30633 -0.00025 0.00000 0.00001 0.00001 2.30634 R25 2.65954 0.00087 0.00000 0.00772 0.00789 2.66743 R26 2.66343 -0.00020 0.00000 -0.00081 -0.00072 2.66270 A1 2.09782 0.00045 0.00000 0.00398 0.00431 2.10213 A2 2.10601 0.00033 0.00000 0.00131 0.00163 2.10764 A3 2.06584 -0.00079 0.00000 -0.00373 -0.00443 2.06141 A4 2.09981 0.00005 0.00000 0.00038 0.00058 2.10039 A5 2.06307 -0.00003 0.00000 -0.00036 -0.00082 2.06225 A6 2.10744 -0.00002 0.00000 0.00027 0.00050 2.10794 A7 2.09244 -0.00014 0.00000 0.00159 0.00166 2.09410 A8 2.09259 -0.00004 0.00000 0.01243 0.01195 2.10454 A9 1.69763 -0.00004 0.00000 -0.01527 -0.01501 1.68262 A10 2.02835 0.00028 0.00000 0.00072 0.00040 2.02875 A11 1.71596 0.00013 0.00000 -0.00673 -0.00615 1.70981 A12 1.64775 -0.00035 0.00000 -0.01505 -0.01596 1.63179 A13 2.09668 -0.00023 0.00000 -0.00655 -0.00659 2.09010 A14 2.09683 0.00037 0.00000 -0.01432 -0.01503 2.08180 A15 1.68282 -0.00016 0.00000 0.02322 0.02342 1.70624 A16 2.02586 -0.00009 0.00000 0.00679 0.00686 2.03272 A17 1.71376 0.00016 0.00000 -0.00245 -0.00204 1.71171 A18 1.64964 -0.00011 0.00000 0.01601 0.01532 1.66495 A19 1.87801 -0.00016 0.00000 0.00182 0.00242 1.88043 A20 1.92102 -0.00004 0.00000 -0.00741 -0.00794 1.91308 A21 1.98005 0.00011 0.00000 0.00346 0.00198 1.98202 A22 1.85824 0.00006 0.00000 0.00137 0.00121 1.85945 A23 1.90465 0.00016 0.00000 0.00074 0.00112 1.90577 A24 1.91744 -0.00013 0.00000 0.00003 0.00127 1.91871 A25 1.74636 -0.00005 0.00000 0.04527 0.04365 1.79001 A26 1.98354 0.00042 0.00000 -0.00048 -0.00293 1.98060 A27 1.91552 0.00007 0.00000 0.01378 0.01431 1.92983 A28 1.87982 -0.00036 0.00000 -0.01379 -0.01284 1.86698 A29 1.91937 -0.00038 0.00000 -0.00250 -0.00171 1.91766 A30 1.90407 0.00014 0.00000 -0.00041 0.00014 1.90421 A31 1.85681 0.00009 0.00000 0.00334 0.00303 1.85983 A32 1.55687 -0.00014 0.00000 -0.02673 -0.02712 1.52976 A33 1.88457 0.00025 0.00000 -0.01628 -0.01753 1.86704 A34 1.72587 -0.00009 0.00000 0.03446 0.03536 1.76123 A35 2.20766 -0.00056 0.00000 -0.00929 -0.01011 2.19755 A36 2.09684 0.00049 0.00000 0.01496 0.01579 2.11263 A37 1.86770 0.00009 0.00000 0.00202 0.00199 1.86969 A38 1.83727 0.00022 0.00000 -0.01465 -0.01731 1.81996 A39 1.86877 0.00041 0.00000 0.02220 0.02076 1.88953 A40 1.53738 -0.00026 0.00000 0.02500 0.02565 1.56303 A41 1.76408 -0.00016 0.00000 -0.03322 -0.03237 1.73171 A42 2.20719 -0.00019 0.00000 -0.01402 -0.01432 2.19287 A43 1.86741 0.00004 0.00000 -0.00197 -0.00182 1.86559 A44 2.09866 0.00018 0.00000 0.00707 0.00714 2.10580 A45 1.88527 -0.00035 0.00000 -0.00329 -0.00335 1.88192 A46 2.35007 0.00020 0.00000 0.00598 0.00600 2.35607 A47 1.90235 -0.00004 0.00000 0.00094 0.00079 1.90314 A48 2.03076 -0.00016 0.00000 -0.00693 -0.00690 2.02386 A49 2.35200 0.00004 0.00000 -0.00001 0.00014 2.35214 A50 1.90204 0.00027 0.00000 0.00244 0.00214 1.90418 A51 2.02912 -0.00031 0.00000 -0.00244 -0.00229 2.02683 D1 0.00967 -0.00011 0.00000 -0.01580 -0.01587 -0.00620 D2 -2.96154 -0.00012 0.00000 -0.01772 -0.01767 -2.97920 D3 2.97652 -0.00009 0.00000 -0.00570 -0.00574 2.97078 D4 0.00532 -0.00010 0.00000 -0.00762 -0.00754 -0.00223 D5 0.00426 0.00016 0.00000 0.03140 0.03119 0.03545 D6 -2.73000 -0.00019 0.00000 -0.00979 -0.01035 -2.74036 D7 1.81895 0.00026 0.00000 0.01433 0.01503 1.83398 D8 -2.96175 0.00013 0.00000 0.02097 0.02076 -2.94099 D9 0.58718 -0.00022 0.00000 -0.02022 -0.02078 0.56639 D10 -1.14706 0.00023 0.00000 0.00390 0.00460 -1.14246 D11 2.95462 -0.00009 0.00000 0.00800 0.00776 2.96237 D12 -0.57775 0.00002 0.00000 -0.03183 -0.03131 -0.60906 D13 1.15065 -0.00012 0.00000 -0.00191 -0.00265 1.14800 D14 -0.01581 -0.00010 0.00000 0.00606 0.00594 -0.00987 D15 2.73500 0.00000 0.00000 -0.03377 -0.03312 2.70188 D16 -1.81978 -0.00014 0.00000 -0.00385 -0.00447 -1.82425 D17 1.52936 0.00010 0.00000 0.08978 0.08991 1.61927 D18 -2.73573 0.00007 0.00000 0.08851 0.08851 -2.64722 D19 -0.57933 -0.00006 0.00000 0.08542 0.08556 -0.49378 D20 -1.21934 -0.00015 0.00000 0.04999 0.04970 -1.16964 D21 0.79875 -0.00018 0.00000 0.04872 0.04830 0.84705 D22 2.95515 -0.00031 0.00000 0.04562 0.04535 3.00049 D23 -2.99118 -0.00017 0.00000 0.06525 0.06479 -2.92639 D24 -0.97308 -0.00020 0.00000 0.06398 0.06338 -0.90970 D25 1.18331 -0.00033 0.00000 0.06089 0.06043 1.24375 D26 -3.07766 -0.00013 0.00000 0.04933 0.04850 -3.02916 D27 0.96503 0.00047 0.00000 0.07400 0.07317 1.03821 D28 -0.97622 0.00034 0.00000 0.06249 0.06206 -0.91417 D29 -0.95260 -0.00025 0.00000 0.04552 0.04518 -0.90742 D30 3.09009 0.00035 0.00000 0.07020 0.06985 -3.12324 D31 1.14884 0.00022 0.00000 0.05868 0.05873 1.20758 D32 1.09512 -0.00001 0.00000 0.04210 0.04152 1.13665 D33 -1.14537 0.00059 0.00000 0.06677 0.06620 -1.07917 D34 -3.08662 0.00046 0.00000 0.05526 0.05508 -3.03154 D35 0.53418 0.00012 0.00000 0.09804 0.09771 0.63190 D36 2.69143 -0.00002 0.00000 0.10494 0.10434 2.79576 D37 -1.57725 -0.00007 0.00000 0.10855 0.10825 -1.46900 D38 -2.98294 0.00019 0.00000 0.05712 0.05720 -2.92574 D39 -0.82570 0.00005 0.00000 0.06402 0.06382 -0.76187 D40 1.18881 0.00000 0.00000 0.06763 0.06774 1.25655 D41 -1.21306 0.00030 0.00000 0.06382 0.06418 -1.14888 D42 0.94418 0.00016 0.00000 0.07072 0.07080 1.01499 D43 2.95869 0.00011 0.00000 0.07433 0.07472 3.03341 D44 -1.03882 -0.00030 0.00000 0.07198 0.07246 -0.96635 D45 3.01527 -0.00008 0.00000 0.07351 0.07334 3.08861 D46 0.91278 -0.00019 0.00000 0.06363 0.06370 0.97648 D47 3.11904 -0.00006 0.00000 0.07375 0.07404 -3.09011 D48 0.88994 0.00016 0.00000 0.07528 0.07491 0.96485 D49 -1.21254 0.00005 0.00000 0.06540 0.06527 -1.14727 D50 1.07385 0.00003 0.00000 0.06397 0.06420 1.13804 D51 -1.15526 0.00025 0.00000 0.06549 0.06507 -1.09018 D52 3.02545 0.00014 0.00000 0.05562 0.05543 3.08088 D53 0.61326 0.00014 0.00000 -0.06669 -0.06751 0.54574 D54 2.64378 -0.00003 0.00000 -0.06757 -0.06803 2.57575 D55 -1.57920 0.00012 0.00000 -0.06590 -0.06534 -1.64454 D56 0.02988 -0.00002 0.00000 -0.11853 -0.11861 -0.08873 D57 -2.12526 -0.00013 0.00000 -0.13432 -0.13394 -2.25920 D58 2.12766 -0.00009 0.00000 -0.13670 -0.13669 1.99097 D59 -2.06373 0.00000 0.00000 -0.12360 -0.12377 -2.18750 D60 2.06431 -0.00011 0.00000 -0.13939 -0.13910 1.92522 D61 0.03405 -0.00008 0.00000 -0.14177 -0.14185 -0.10780 D62 2.18823 -0.00009 0.00000 -0.12570 -0.12660 2.06163 D63 0.03309 -0.00020 0.00000 -0.14149 -0.14193 -0.10884 D64 -1.99717 -0.00016 0.00000 -0.14386 -0.14469 -2.14186 D65 0.31050 -0.00001 0.00000 0.11702 0.11805 0.42856 D66 1.29704 -0.00027 0.00000 -0.10636 -0.10627 1.19077 D67 -2.39886 -0.00017 0.00000 -0.08738 -0.08701 -2.48587 D68 0.04116 0.00001 0.00000 -0.08149 -0.08151 -0.04035 D69 1.79650 -0.00009 0.00000 -0.03678 -0.03752 1.75898 D70 -1.83850 0.00001 0.00000 -0.05252 -0.05282 -1.89132 D71 -1.75331 0.00027 0.00000 -0.02745 -0.02670 -1.78002 D72 0.00202 0.00017 0.00000 0.01726 0.01729 0.01931 D73 2.65022 0.00026 0.00000 0.00152 0.00198 2.65220 D74 1.88440 0.00005 0.00000 -0.04841 -0.04808 1.83633 D75 -2.64345 -0.00006 0.00000 -0.00371 -0.00408 -2.64753 D76 0.00474 0.00004 0.00000 -0.01945 -0.01939 -0.01464 D77 -1.19107 -0.00002 0.00000 -0.01448 -0.01509 -1.20615 D78 1.95157 0.00014 0.00000 0.00240 0.00166 1.95323 D79 0.45427 -0.00014 0.00000 -0.02238 -0.02231 0.43196 D80 -2.68628 0.00002 0.00000 -0.00551 -0.00556 -2.69184 D81 3.13744 -0.00028 0.00000 -0.01095 -0.01075 3.12670 D82 -0.00311 -0.00012 0.00000 0.00593 0.00600 0.00289 D83 1.19252 -0.00020 0.00000 0.01833 0.01911 1.21163 D84 -1.95756 -0.00034 0.00000 0.01680 0.01769 -1.93987 D85 -3.13803 0.00019 0.00000 0.02849 0.02821 -3.10981 D86 -0.00492 0.00005 0.00000 0.02696 0.02679 0.02187 D87 -0.45306 0.00016 0.00000 0.00700 0.00673 -0.44633 D88 2.68005 0.00002 0.00000 0.00546 0.00531 2.68535 D89 0.00001 0.00016 0.00000 0.01104 0.01083 0.01084 D90 -3.14076 0.00028 0.00000 0.02443 0.02400 -3.11676 D91 0.00295 -0.00013 0.00000 -0.02318 -0.02296 -0.02001 D92 3.13783 -0.00024 0.00000 -0.02438 -0.02408 3.11375 Item Value Threshold Converged? Maximum Force 0.003368 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.237071 0.001800 NO RMS Displacement 0.056343 0.001200 NO Predicted change in Energy=-2.946131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613248 0.164241 0.059479 2 1 0 -2.093380 0.767141 -0.726047 3 6 0 -1.596937 -1.233899 -0.029074 4 1 0 -2.069613 -1.742369 -0.882761 5 6 0 -1.189542 0.752464 1.251704 6 1 0 -1.364540 1.826190 1.428794 7 6 0 -1.154599 -1.960274 1.080859 8 1 0 -1.288226 -3.054488 1.107415 9 6 0 -0.122467 0.112426 2.077459 10 1 0 0.864348 0.554538 1.765166 11 1 0 -0.267370 0.384776 3.157766 12 6 0 -0.062483 -1.404261 1.927040 13 1 0 -0.062773 -1.888171 2.939110 14 1 0 0.910879 -1.687834 1.435811 15 6 0 -2.803167 -0.025424 2.493655 16 1 0 -2.415532 0.593482 3.306273 17 6 0 -2.736766 -1.431630 2.421400 18 1 0 -2.302332 -2.088845 3.179753 19 8 0 -4.518012 1.467049 1.449950 20 8 0 -4.337630 -2.961805 1.255982 21 8 0 -4.624272 -0.747854 1.179512 22 6 0 -3.990752 0.397170 1.708680 23 6 0 -3.899085 -1.878062 1.606281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100485 0.000000 3 C 1.401036 2.176324 0.000000 4 H 2.175143 2.514511 1.100340 0.000000 5 C 1.395326 2.174543 2.398333 3.399215 0.000000 6 H 2.167707 2.509209 3.397577 4.309876 1.102212 7 C 2.401487 3.403676 1.398297 2.177278 2.718337 8 H 3.400592 4.314476 2.168284 2.508590 3.810964 9 C 2.509453 3.488953 2.902435 3.999318 1.493375 10 H 3.033181 3.872919 3.532099 4.571152 2.126331 11 H 3.385174 4.308656 3.813633 4.909041 2.149108 12 C 2.890130 3.984771 2.491977 3.469563 2.525432 13 H 3.861171 4.960587 3.404680 4.319185 3.330150 14 H 3.419896 4.441407 2.939572 3.776517 3.225014 15 C 2.716080 3.390935 3.046238 3.858263 2.179757 16 H 3.371881 4.048895 3.890239 4.808729 2.397829 17 C 3.063946 3.892937 2.709821 3.385134 2.921020 18 H 3.909903 4.843097 3.394862 4.083898 3.609531 19 O 3.473956 3.332218 4.244445 4.662249 3.410081 20 O 4.315789 4.782273 3.485460 3.347409 4.868909 21 O 3.339558 3.511663 3.295705 3.430497 3.748805 22 C 2.902868 3.108826 3.377947 3.870914 2.860392 23 C 3.433459 3.961997 2.896415 3.092040 3.793022 6 7 8 9 10 6 H 0.000000 7 C 3.808207 0.000000 8 H 4.891843 1.102663 0.000000 9 C 2.213707 2.520832 3.511314 0.000000 10 H 2.588086 3.296771 4.253384 1.125519 0.000000 11 H 2.504156 3.255760 4.132145 1.123492 1.802481 12 C 3.518439 1.489258 2.213025 1.525308 2.173042 13 H 4.215700 2.156474 2.493419 2.179081 2.864354 14 H 4.186400 2.113389 2.609914 2.172660 2.266908 15 C 2.575277 2.908163 3.659499 2.716316 3.783876 16 H 2.479734 3.614428 4.406074 2.645666 3.624106 17 C 3.671738 2.140039 2.541356 3.055644 4.164556 18 H 4.390081 2.395658 2.501092 3.288230 4.360779 19 O 3.173928 4.816152 5.567149 4.642154 5.468258 20 O 5.638619 3.341470 3.054427 5.281413 6.299565 21 O 4.160973 3.676727 4.056471 4.670400 5.671346 22 C 3.002902 3.741051 4.424829 3.896243 4.857978 23 C 4.491870 2.795537 2.906790 4.294984 5.350988 11 12 13 14 15 11 H 0.000000 12 C 2.181128 0.000000 13 H 2.292588 1.121809 0.000000 14 H 2.940937 1.126567 1.802232 0.000000 15 C 2.653219 3.119871 3.343354 4.204376 0.000000 16 H 2.163380 3.380844 3.439315 4.446127 1.092545 17 C 3.152694 2.719730 2.761646 3.787128 1.409625 18 H 3.203179 2.656100 2.261372 3.677889 2.231428 19 O 4.707006 5.322009 5.772716 6.279040 2.501498 20 O 5.602089 4.599255 4.718052 5.403905 3.536771 21 O 4.917207 4.669002 5.020336 5.620244 2.359089 22 C 3.995444 4.327139 4.708052 5.333637 1.484968 23 C 4.551580 3.879031 4.061258 4.816741 2.328247 16 17 18 19 20 16 H 0.000000 17 C 2.233220 0.000000 18 H 2.687694 1.093510 0.000000 19 O 2.937597 3.538204 4.532752 0.000000 20 O 4.531912 2.502479 2.933495 4.436768 0.000000 21 O 3.346764 2.360617 3.345239 2.233881 2.233739 22 C 2.252145 2.329154 3.345906 1.220486 3.407048 23 C 3.346555 1.488188 2.251635 3.405477 1.220464 21 22 23 21 O 0.000000 22 C 1.411541 0.000000 23 C 1.409041 2.279379 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 0.870722 -0.743238 1.430330 2 1 0 0.399242 -1.327809 2.234725 3 6 0 0.835167 0.657112 1.455978 4 1 0 0.329958 1.185367 2.278449 5 6 0 1.335662 -1.367980 0.272547 6 1 0 1.202490 -2.454226 0.141376 7 6 0 1.269986 1.349125 0.321392 8 1 0 1.097523 2.435425 0.243449 9 6 0 2.392969 -0.726562 -0.564623 10 1 0 3.389576 -1.117787 -0.217477 11 1 0 2.276464 -1.051863 -1.633661 12 6 0 2.395726 0.796496 -0.481851 13 1 0 2.395324 1.234544 -1.514599 14 1 0 3.349702 1.137215 0.011092 15 6 0 -0.283445 -0.705939 -1.028043 16 1 0 0.140064 -1.345742 -1.805826 17 6 0 -0.268961 0.703578 -1.018263 18 1 0 0.154436 1.341904 -1.798672 19 8 0 -1.961044 -2.212466 0.055252 20 8 0 -1.943579 2.224266 0.052047 21 8 0 -2.151590 0.006879 0.223845 22 6 0 -1.468298 -1.136517 -0.243278 23 6 0 -1.460372 1.142848 -0.242191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2551722 0.8582356 0.6516254 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 468.5591256954 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.013009 -0.000311 -0.000152 Ang= -1.49 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) = -0.512270578253E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-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 0.002105414 -0.004492997 0.003312890 2 1 0.000088093 -0.000240391 0.000181323 3 6 0.000596002 0.003573297 0.003135961 4 1 0.000022148 0.000068031 0.000189188 5 6 -0.001419435 -0.003389441 -0.000352027 6 1 0.000398810 -0.000113604 -0.000256576 7 6 -0.002016761 0.002196829 -0.003469647 8 1 0.000012829 0.000144171 0.000090269 9 6 -0.001618765 -0.000188867 -0.001823259 10 1 -0.000117342 -0.000240682 -0.000135775 11 1 0.000906703 -0.000199891 -0.000407483 12 6 0.001183665 0.002285855 0.000052567 13 1 -0.000427177 -0.000059738 -0.000075014 14 1 0.000324542 0.000275636 0.000530307 15 6 0.003277874 -0.000070359 -0.000282687 16 1 -0.001048999 0.000474490 0.000249892 17 6 0.000343062 0.000120965 0.000405250 18 1 -0.000045464 -0.000215767 -0.000157595 19 8 0.000219272 0.000495220 -0.000173369 20 8 0.000044027 -0.000722384 -0.000176055 21 8 0.001378516 0.000587474 0.001058383 22 6 -0.002623410 -0.000376440 -0.000835879 23 6 -0.001583603 0.000088594 -0.001060666 ------------------------------------------------------------------- Cartesian Forces: Max 0.004492997 RMS 0.001404414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005125739 RMS 0.000734134 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 10 17 18 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 --- -0.07213 0.00105 0.00169 0.00683 0.00754 Eigenvalues --- 0.01003 0.01177 0.01276 0.01511 0.01660 Eigenvalues --- 0.01875 0.02150 0.02327 0.02467 0.02983 Eigenvalues --- 0.03303 0.03343 0.03716 0.03767 0.03879 Eigenvalues --- 0.03925 0.04155 0.04254 0.04780 0.05299 Eigenvalues --- 0.05359 0.05930 0.06493 0.07013 0.07713 Eigenvalues --- 0.08536 0.09030 0.10544 0.10722 0.10830 Eigenvalues --- 0.12034 0.12485 0.15438 0.15637 0.21234 Eigenvalues --- 0.25382 0.27991 0.28554 0.30091 0.31058 Eigenvalues --- 0.32035 0.33314 0.37035 0.38302 0.38511 Eigenvalues --- 0.38890 0.39478 0.40112 0.40480 0.40942 Eigenvalues --- 0.41708 0.43241 0.44668 0.45378 0.50612 Eigenvalues --- 0.57269 0.96248 0.972661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 R2 1 0.54051 0.50879 -0.16216 -0.15561 0.14955 D12 R3 D73 D19 D35 1 0.14836 -0.14745 0.13527 0.12918 -0.12739 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00145 0.00054 -0.00047 -0.07213 2 R2 -0.04965 0.14955 -0.00038 0.00105 3 R3 0.05373 -0.14745 0.00047 0.00169 4 R4 -0.00145 0.00214 0.00041 0.00683 5 R5 0.05589 -0.15561 0.00021 0.00754 6 R6 -0.00154 0.00236 -0.00033 0.01003 7 R7 0.00421 -0.01124 -0.00006 0.01177 8 R8 -0.35727 0.50879 0.00022 0.01276 9 R9 -0.00156 -0.00319 0.00041 0.01511 10 R10 -0.00062 -0.02196 0.00057 0.01660 11 R11 -0.27364 0.54051 0.00026 0.01875 12 R12 -0.00265 0.00195 0.00023 0.02150 13 R13 0.00771 -0.00053 0.00025 0.02327 14 R14 0.00901 0.01289 0.00017 0.02467 15 R15 0.21565 0.05287 -0.00033 0.02983 16 R16 -0.00247 0.00015 0.00005 0.03303 17 R17 -0.00270 0.00360 -0.00013 0.03343 18 R18 -0.01632 0.00604 -0.00015 0.03716 19 R19 0.04842 -0.16216 0.00005 0.03767 20 R20 -0.00067 0.01337 0.00021 0.03879 21 R21 -0.00112 -0.01042 0.00013 0.03925 22 R22 0.00314 0.00869 0.00009 0.04155 23 R23 0.00181 -0.00017 0.00005 0.04254 24 R24 0.00181 -0.00324 0.00021 0.04780 25 R25 0.00539 0.01127 -0.00017 0.05299 26 R26 0.00092 0.01095 0.00022 0.05359 27 A1 0.01066 -0.03910 -0.00024 0.05930 28 A2 0.01072 0.02956 -0.00020 0.06493 29 A3 -0.02071 0.01198 0.00006 0.07013 30 A4 0.01036 -0.04511 -0.00042 0.07713 31 A5 -0.01859 0.02755 -0.00054 0.08536 32 A6 0.00952 0.02199 -0.00009 0.09030 33 A7 -0.01146 0.03210 -0.00003 0.10544 34 A8 -0.02794 0.02211 -0.00018 0.10722 35 A9 0.05568 -0.05354 -0.00008 0.10830 36 A10 -0.00786 -0.01145 0.00009 0.12034 37 A11 -0.00033 -0.01613 0.00022 0.12485 38 A12 0.07725 -0.05097 0.00022 0.15438 39 A13 -0.01449 0.01355 -0.00146 0.15637 40 A14 -0.03944 0.03902 0.00074 0.21234 41 A15 0.09116 -0.07942 -0.00075 0.25382 42 A16 -0.00513 0.00561 0.00035 0.27991 43 A17 0.02994 -0.01342 -0.00073 0.28554 44 A18 0.01837 -0.04516 0.00187 0.30091 45 A19 0.02873 -0.02046 -0.00009 0.31058 46 A20 -0.01722 -0.00943 0.00238 0.32035 47 A21 -0.02684 0.02702 0.00068 0.33314 48 A22 -0.00932 0.01375 -0.00069 0.37035 49 A23 -0.01008 -0.02457 0.00062 0.38302 50 A24 0.03541 0.01220 0.00047 0.38511 51 A25 -0.08462 0.07273 -0.00060 0.38890 52 A26 -0.00924 0.01104 0.00245 0.39478 53 A27 0.01167 0.00340 0.00011 0.40112 54 A28 -0.00703 -0.00915 -0.00012 0.40480 55 A29 0.00141 0.00862 -0.00006 0.40942 56 A30 0.00265 -0.01394 0.00066 0.41708 57 A31 0.00082 -0.00163 -0.00025 0.43241 58 A32 0.08739 -0.07833 0.00105 0.44668 59 A33 0.02330 -0.01027 0.00045 0.45378 60 A34 0.04465 -0.02367 -0.00599 0.50612 61 A35 -0.04704 0.02683 -0.00537 0.57269 62 A36 -0.02955 0.00740 0.00077 0.96248 63 A37 -0.00109 0.02158 0.00034 0.97266 64 A38 -0.06152 0.04593 0.000001000.00000 65 A39 -0.01114 -0.00415 0.000001000.00000 66 A40 0.09752 -0.09134 0.000001000.00000 67 A41 0.05553 -0.03681 0.000001000.00000 68 A42 -0.03503 0.03526 0.000001000.00000 69 A43 -0.01400 0.03182 0.000001000.00000 70 A44 -0.02643 0.00227 0.000001000.00000 71 A45 0.00285 -0.01946 0.000001000.00000 72 A46 -0.00542 0.00258 0.000001000.00000 73 A47 0.00246 -0.01459 0.000001000.00000 74 A48 0.00296 0.01207 0.000001000.00000 75 A49 -0.00873 0.01041 0.000001000.00000 76 A50 0.01007 -0.01865 0.000001000.00000 77 A51 -0.00127 0.00821 0.000001000.00000 78 D1 0.05867 -0.01657 0.000001000.00000 79 D2 0.04921 -0.04821 0.000001000.00000 80 D3 0.06418 0.00298 0.000001000.00000 81 D4 0.05473 -0.02866 0.000001000.00000 82 D5 -0.02513 0.02649 0.000001000.00000 83 D6 0.12567 -0.10616 0.000001000.00000 84 D7 0.00605 -0.01767 0.000001000.00000 85 D8 -0.03065 0.01364 0.000001000.00000 86 D9 0.12016 -0.11902 0.000001000.00000 87 D10 0.00054 -0.03052 0.000001000.00000 88 D11 -0.00829 -0.00395 0.000001000.00000 89 D12 -0.16274 0.14836 0.000001000.00000 90 D13 -0.09649 0.05760 0.000001000.00000 91 D14 -0.01786 -0.02899 0.000001000.00000 92 D15 -0.17230 0.12332 0.000001000.00000 93 D16 -0.10606 0.03257 0.000001000.00000 94 D17 -0.18323 0.10098 0.000001000.00000 95 D18 -0.18756 0.10111 0.000001000.00000 96 D19 -0.17359 0.12918 0.000001000.00000 97 D20 -0.03731 -0.03539 0.000001000.00000 98 D21 -0.04164 -0.03526 0.000001000.00000 99 D22 -0.02768 -0.00719 0.000001000.00000 100 D23 -0.07535 0.01069 0.000001000.00000 101 D24 -0.07969 0.01082 0.000001000.00000 102 D25 -0.06572 0.03889 0.000001000.00000 103 D26 0.01866 0.00785 0.000001000.00000 104 D27 0.03372 0.00872 0.000001000.00000 105 D28 0.00909 -0.00193 0.000001000.00000 106 D29 0.01974 0.02501 0.000001000.00000 107 D30 0.03480 0.02588 0.000001000.00000 108 D31 0.01016 0.01523 0.000001000.00000 109 D32 0.02624 0.00147 0.000001000.00000 110 D33 0.04130 0.00234 0.000001000.00000 111 D34 0.01666 -0.00831 0.000001000.00000 112 D35 0.09723 -0.12739 0.000001000.00000 113 D36 0.10127 -0.10512 0.000001000.00000 114 D37 0.10434 -0.11045 0.000001000.00000 115 D38 -0.05415 0.02160 0.000001000.00000 116 D39 -0.05011 0.04386 0.000001000.00000 117 D40 -0.04704 0.03854 0.000001000.00000 118 D41 -0.01150 -0.01636 0.000001000.00000 119 D42 -0.00745 0.00590 0.000001000.00000 120 D43 -0.00438 0.00057 0.000001000.00000 121 D44 0.06226 -0.01333 0.000001000.00000 122 D45 0.06279 -0.01291 0.000001000.00000 123 D46 0.06674 0.00491 0.000001000.00000 124 D47 0.04705 -0.00418 0.000001000.00000 125 D48 0.04758 -0.00376 0.000001000.00000 126 D49 0.05152 0.01406 0.000001000.00000 127 D50 0.04303 0.00197 0.000001000.00000 128 D51 0.04356 0.00239 0.000001000.00000 129 D52 0.04750 0.02021 0.000001000.00000 130 D53 0.01653 0.06201 0.000001000.00000 131 D54 0.03652 0.04064 0.000001000.00000 132 D55 0.03804 0.02576 0.000001000.00000 133 D56 0.06030 -0.00809 0.000001000.00000 134 D57 0.05065 -0.02734 0.000001000.00000 135 D58 0.04733 -0.02223 0.000001000.00000 136 D59 0.04847 0.01760 0.000001000.00000 137 D60 0.03882 -0.00166 0.000001000.00000 138 D61 0.03551 0.00346 0.000001000.00000 139 D62 0.04536 0.00828 0.000001000.00000 140 D63 0.03572 -0.01098 0.000001000.00000 141 D64 0.03240 -0.00587 0.000001000.00000 142 D65 -0.11994 0.03845 0.000001000.00000 143 D66 0.12160 -0.04331 0.000001000.00000 144 D67 -0.06633 0.09745 0.000001000.00000 145 D68 -0.04844 0.00671 0.000001000.00000 146 D69 0.05454 -0.10035 0.000001000.00000 147 D70 -0.10060 0.03632 0.000001000.00000 148 D71 -0.16074 0.10566 0.000001000.00000 149 D72 -0.05776 -0.00139 0.000001000.00000 150 D73 -0.21290 0.13527 0.000001000.00000 151 D74 0.01118 -0.01526 0.000001000.00000 152 D75 0.11416 -0.12231 0.000001000.00000 153 D76 -0.04098 0.01435 0.000001000.00000 154 D77 0.11099 -0.00627 0.000001000.00000 155 D78 0.11113 -0.01062 0.000001000.00000 156 D79 0.23562 -0.11238 0.000001000.00000 157 D80 0.23577 -0.11672 0.000001000.00000 158 D81 0.06753 0.00754 0.000001000.00000 159 D82 0.06768 0.00320 0.000001000.00000 160 D83 -0.01288 -0.01422 0.000001000.00000 161 D84 -0.00404 -0.01815 0.000001000.00000 162 D85 -0.00725 -0.02371 0.000001000.00000 163 D86 0.00160 -0.02764 0.000001000.00000 164 D87 -0.15631 0.11569 0.000001000.00000 165 D88 -0.14746 0.11175 0.000001000.00000 166 D89 -0.06640 -0.02060 0.000001000.00000 167 D90 -0.06619 -0.02397 0.000001000.00000 168 D91 0.04052 0.03029 0.000001000.00000 169 D92 0.04745 0.02723 0.000001000.00000 RFO step: Lambda0=3.050866211D-06 Lambda=-4.92679665D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02238508 RMS(Int)= 0.00045663 Iteration 2 RMS(Cart)= 0.00046613 RMS(Int)= 0.00014344 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00014344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07961 -0.00030 0.00000 0.00035 0.00035 2.07996 R2 2.64757 -0.00513 0.00000 -0.00682 -0.00670 2.64087 R3 2.63678 -0.00353 0.00000 -0.00521 -0.00517 2.63161 R4 2.07934 -0.00019 0.00000 0.00043 0.00043 2.07977 R5 2.64240 -0.00390 0.00000 -0.00906 -0.00898 2.63341 R6 2.08288 -0.00022 0.00000 0.00049 0.00049 2.08337 R7 2.82207 -0.00264 0.00000 -0.00503 -0.00511 2.81696 R8 4.11914 -0.00118 0.00000 -0.03676 -0.03657 4.08258 R9 2.08373 -0.00014 0.00000 -0.00074 -0.00074 2.08299 R10 2.81429 0.00066 0.00000 0.00247 0.00246 2.81675 R11 4.04409 -0.00049 0.00000 0.04638 0.04625 4.09034 R12 2.12692 -0.00016 0.00000 0.00093 0.00093 2.12785 R13 2.12309 -0.00031 0.00000 -0.00124 -0.00112 2.12197 R14 2.88241 -0.00243 0.00000 -0.00363 -0.00364 2.87877 R15 4.08820 0.00059 0.00000 0.11962 0.11961 4.20780 R16 2.11991 -0.00004 0.00000 0.00116 0.00116 2.12107 R17 2.12890 -0.00002 0.00000 -0.00069 -0.00069 2.12821 R18 2.06461 0.00008 0.00000 -0.00014 -0.00035 2.06426 R19 2.66381 -0.00027 0.00000 -0.00174 -0.00186 2.66194 R20 2.80618 0.00168 0.00000 0.00835 0.00835 2.81454 R21 2.06643 0.00000 0.00000 -0.00125 -0.00125 2.06518 R22 2.81227 0.00135 0.00000 0.00147 0.00146 2.81373 R23 2.30638 0.00038 0.00000 -0.00025 -0.00025 2.30614 R24 2.30634 0.00068 0.00000 0.00022 0.00022 2.30657 R25 2.66743 -0.00101 0.00000 -0.00681 -0.00679 2.66063 R26 2.66270 -0.00038 0.00000 -0.00116 -0.00114 2.66156 A1 2.10213 -0.00068 0.00000 -0.00248 -0.00243 2.09970 A2 2.10764 -0.00052 0.00000 -0.00116 -0.00112 2.10653 A3 2.06141 0.00122 0.00000 0.00278 0.00268 2.06409 A4 2.10039 -0.00005 0.00000 -0.00077 -0.00073 2.09966 A5 2.06225 0.00022 0.00000 0.00143 0.00136 2.06361 A6 2.10794 -0.00014 0.00000 -0.00067 -0.00064 2.10730 A7 2.09410 0.00040 0.00000 -0.00086 -0.00091 2.09318 A8 2.10454 -0.00026 0.00000 -0.00921 -0.00944 2.09510 A9 1.68262 -0.00034 0.00000 0.00407 0.00414 1.68677 A10 2.02875 -0.00028 0.00000 -0.00033 -0.00055 2.02820 A11 1.70981 -0.00030 0.00000 0.00404 0.00415 1.71396 A12 1.63179 0.00104 0.00000 0.02132 0.02125 1.65305 A13 2.09010 0.00031 0.00000 0.00477 0.00470 2.09479 A14 2.08180 -0.00041 0.00000 0.00717 0.00686 2.08866 A15 1.70624 -0.00013 0.00000 -0.01423 -0.01413 1.69211 A16 2.03272 0.00008 0.00000 -0.00106 -0.00106 2.03167 A17 1.71171 -0.00038 0.00000 -0.00146 -0.00146 1.71026 A18 1.66495 0.00056 0.00000 -0.01022 -0.01026 1.65469 A19 1.88043 0.00029 0.00000 -0.00409 -0.00382 1.87661 A20 1.91308 -0.00008 0.00000 0.00696 0.00684 1.91991 A21 1.98202 -0.00013 0.00000 0.00107 0.00055 1.98257 A22 1.85945 -0.00003 0.00000 -0.00090 -0.00108 1.85837 A23 1.90577 -0.00039 0.00000 -0.00375 -0.00372 1.90205 A24 1.91871 0.00034 0.00000 0.00042 0.00092 1.91964 A25 1.79001 -0.00001 0.00000 -0.03672 -0.03669 1.75332 A26 1.98060 -0.00066 0.00000 0.00208 0.00153 1.98214 A27 1.92983 0.00002 0.00000 -0.00681 -0.00666 1.92317 A28 1.86698 0.00057 0.00000 0.00727 0.00745 1.87443 A29 1.91766 0.00046 0.00000 -0.00022 -0.00001 1.91764 A30 1.90421 -0.00026 0.00000 -0.00042 -0.00034 1.90387 A31 1.85983 -0.00011 0.00000 -0.00189 -0.00196 1.85787 A32 1.52976 0.00005 0.00000 0.01526 0.01517 1.54493 A33 1.86704 -0.00048 0.00000 0.01011 0.00998 1.87702 A34 1.76123 0.00048 0.00000 -0.00787 -0.00776 1.75347 A35 2.19755 0.00056 0.00000 0.00699 0.00654 2.20409 A36 2.11263 -0.00032 0.00000 -0.01317 -0.01296 2.09967 A37 1.86969 -0.00025 0.00000 -0.00346 -0.00345 1.86624 A38 1.81996 -0.00034 0.00000 -0.00723 -0.00772 1.81225 A39 1.88953 -0.00068 0.00000 -0.01076 -0.01084 1.87869 A40 1.56303 0.00023 0.00000 -0.01516 -0.01505 1.54798 A41 1.73171 0.00022 0.00000 0.00841 0.00848 1.74020 A42 2.19287 0.00025 0.00000 0.00920 0.00901 2.20188 A43 1.86559 0.00005 0.00000 0.00211 0.00213 1.86772 A44 2.10580 -0.00020 0.00000 -0.00157 -0.00161 2.10419 A45 1.88192 0.00077 0.00000 0.00241 0.00239 1.88431 A46 2.35607 -0.00026 0.00000 -0.00359 -0.00359 2.35248 A47 1.90314 -0.00017 0.00000 0.00053 0.00050 1.90363 A48 2.02386 0.00043 0.00000 0.00318 0.00318 2.02704 A49 2.35214 -0.00013 0.00000 0.00028 0.00030 2.35244 A50 1.90418 -0.00039 0.00000 -0.00133 -0.00138 1.90281 A51 2.02683 0.00052 0.00000 0.00104 0.00106 2.02789 D1 -0.00620 0.00003 0.00000 0.00527 0.00525 -0.00095 D2 -2.97920 -0.00015 0.00000 0.00539 0.00534 -2.97386 D3 2.97078 0.00010 0.00000 -0.00066 -0.00061 2.97017 D4 -0.00223 -0.00009 0.00000 -0.00054 -0.00052 -0.00275 D5 0.03545 -0.00004 0.00000 -0.02197 -0.02204 0.01341 D6 -2.74036 0.00046 0.00000 0.01091 0.01080 -2.72956 D7 1.83398 -0.00051 0.00000 -0.01490 -0.01480 1.81918 D8 -2.94099 -0.00009 0.00000 -0.01589 -0.01602 -2.95701 D9 0.56639 0.00040 0.00000 0.01699 0.01681 0.58320 D10 -1.14246 -0.00056 0.00000 -0.00882 -0.00878 -1.15124 D11 2.96237 0.00015 0.00000 -0.01122 -0.01124 2.95113 D12 -0.60906 0.00010 0.00000 0.01673 0.01688 -0.59218 D13 1.14800 0.00059 0.00000 -0.00197 -0.00199 1.14601 D14 -0.00987 -0.00005 0.00000 -0.01109 -0.01114 -0.02101 D15 2.70188 -0.00009 0.00000 0.01686 0.01699 2.71886 D16 -1.82425 0.00039 0.00000 -0.00184 -0.00189 -1.82614 D17 1.61927 -0.00016 0.00000 -0.05561 -0.05563 1.56364 D18 -2.64722 -0.00008 0.00000 -0.05526 -0.05543 -2.70265 D19 -0.49378 0.00021 0.00000 -0.04868 -0.04861 -0.54239 D20 -1.16964 0.00018 0.00000 -0.02389 -0.02399 -1.19364 D21 0.84705 0.00026 0.00000 -0.02355 -0.02379 0.82326 D22 3.00049 0.00055 0.00000 -0.01697 -0.01697 2.98352 D23 -2.92639 0.00003 0.00000 -0.03932 -0.03955 -2.96594 D24 -0.90970 0.00011 0.00000 -0.03898 -0.03935 -0.94905 D25 1.24375 0.00040 0.00000 -0.03240 -0.03253 1.21122 D26 -3.02916 -0.00014 0.00000 -0.00211 -0.00231 -3.03147 D27 1.03821 -0.00067 0.00000 -0.01668 -0.01678 1.02143 D28 -0.91417 -0.00043 0.00000 -0.01303 -0.01308 -0.92724 D29 -0.90742 0.00012 0.00000 -0.00117 -0.00135 -0.90877 D30 -3.12324 -0.00040 0.00000 -0.01574 -0.01582 -3.13905 D31 1.20758 -0.00016 0.00000 -0.01209 -0.01212 1.19546 D32 1.13665 -0.00001 0.00000 0.00308 0.00290 1.13955 D33 -1.07917 -0.00053 0.00000 -0.01149 -0.01156 -1.09073 D34 -3.03154 -0.00029 0.00000 -0.00784 -0.00786 -3.03941 D35 0.63190 -0.00024 0.00000 -0.05008 -0.05017 0.58172 D36 2.79576 -0.00011 0.00000 -0.05411 -0.05421 2.74156 D37 -1.46900 0.00009 0.00000 -0.05579 -0.05582 -1.52482 D38 -2.92574 -0.00022 0.00000 -0.02170 -0.02174 -2.94748 D39 -0.76187 -0.00009 0.00000 -0.02572 -0.02577 -0.78764 D40 1.25655 0.00011 0.00000 -0.02741 -0.02739 1.22916 D41 -1.14888 -0.00033 0.00000 -0.02897 -0.02899 -1.17787 D42 1.01499 -0.00021 0.00000 -0.03299 -0.03302 0.98197 D43 3.03341 0.00000 0.00000 -0.03467 -0.03464 2.99877 D44 -0.96635 0.00030 0.00000 -0.01796 -0.01792 -0.98428 D45 3.08861 0.00010 0.00000 -0.01904 -0.01913 3.06948 D46 0.97648 0.00024 0.00000 -0.01539 -0.01540 0.96109 D47 -3.09011 0.00010 0.00000 -0.01899 -0.01898 -3.10908 D48 0.96485 -0.00010 0.00000 -0.02008 -0.02018 0.94467 D49 -1.14727 0.00005 0.00000 -0.01643 -0.01645 -1.16372 D50 1.13804 -0.00003 0.00000 -0.01549 -0.01552 1.12252 D51 -1.09018 -0.00023 0.00000 -0.01658 -0.01673 -1.10691 D52 3.08088 -0.00009 0.00000 -0.01293 -0.01300 3.06788 D53 0.54574 -0.00033 0.00000 0.02387 0.02335 0.56910 D54 2.57575 -0.00005 0.00000 0.02210 0.02173 2.59748 D55 -1.64454 -0.00034 0.00000 0.01734 0.01718 -1.62736 D56 -0.08873 0.00011 0.00000 0.06281 0.06285 -0.02588 D57 -2.25920 0.00022 0.00000 0.07040 0.07048 -2.18872 D58 1.99097 0.00024 0.00000 0.07305 0.07304 2.06401 D59 -2.18750 0.00011 0.00000 0.06997 0.06997 -2.11753 D60 1.92522 0.00021 0.00000 0.07756 0.07760 2.00281 D61 -0.10780 0.00023 0.00000 0.08020 0.08016 -0.02764 D62 2.06163 0.00017 0.00000 0.07299 0.07290 2.13454 D63 -0.10884 0.00028 0.00000 0.08058 0.08053 -0.02831 D64 -2.14186 0.00030 0.00000 0.08323 0.08309 -2.05876 D65 0.42856 -0.00018 0.00000 -0.04391 -0.04345 0.38511 D66 1.19077 0.00028 0.00000 0.04788 0.04797 1.23874 D67 -2.48587 0.00015 0.00000 0.02326 0.02336 -2.46252 D68 -0.04035 -0.00009 0.00000 0.01962 0.01960 -0.02075 D69 1.75898 -0.00022 0.00000 -0.00464 -0.00478 1.75420 D70 -1.89132 -0.00008 0.00000 0.01362 0.01358 -1.87774 D71 -1.78002 -0.00002 0.00000 -0.01133 -0.01133 -1.79135 D72 0.01931 -0.00015 0.00000 -0.03559 -0.03571 -0.01640 D73 2.65220 -0.00001 0.00000 -0.01733 -0.01735 2.63485 D74 1.83633 0.00014 0.00000 0.01355 0.01358 1.84990 D75 -2.64753 0.00002 0.00000 -0.01071 -0.01081 -2.65834 D76 -0.01464 0.00015 0.00000 0.00755 0.00755 -0.00709 D77 -1.20615 -0.00015 0.00000 0.01410 0.01404 -1.19211 D78 1.95323 -0.00044 0.00000 0.00479 0.00471 1.95794 D79 0.43196 0.00013 0.00000 0.02433 0.02430 0.45626 D80 -2.69184 -0.00016 0.00000 0.01502 0.01497 -2.67688 D81 3.12670 0.00026 0.00000 0.00736 0.00738 3.13408 D82 0.00289 -0.00003 0.00000 -0.00195 -0.00195 0.00094 D83 1.21163 0.00033 0.00000 -0.00194 -0.00188 1.20975 D84 -1.93987 0.00041 0.00000 -0.00307 -0.00303 -1.94290 D85 -3.10981 -0.00031 0.00000 -0.00968 -0.00966 -3.11948 D86 0.02187 -0.00023 0.00000 -0.01081 -0.01082 0.01105 D87 -0.44633 -0.00003 0.00000 0.01119 0.01110 -0.43523 D88 2.68535 0.00005 0.00000 0.01006 0.00995 2.69530 D89 0.01084 -0.00010 0.00000 -0.00483 -0.00484 0.00600 D90 -3.11676 -0.00033 0.00000 -0.01208 -0.01215 -3.12890 D91 -0.02001 0.00020 0.00000 0.00957 0.00957 -0.01044 D92 3.11375 0.00027 0.00000 0.00868 0.00866 3.12241 Item Value Threshold Converged? Maximum Force 0.005126 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.126617 0.001800 NO RMS Displacement 0.022392 0.001200 NO Predicted change in Energy=-2.736589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.623792 0.156743 0.071761 2 1 0 -2.119842 0.755707 -0.707115 3 6 0 -1.588432 -1.236876 -0.025976 4 1 0 -2.057121 -1.745571 -0.882019 5 6 0 -1.206617 0.745039 1.263053 6 1 0 -1.384035 1.819012 1.437852 7 6 0 -1.134332 -1.963553 1.072976 8 1 0 -1.260442 -3.058237 1.100588 9 6 0 -0.114190 0.119751 2.061624 10 1 0 0.860630 0.550476 1.698164 11 1 0 -0.210062 0.414809 3.140813 12 6 0 -0.061504 -1.397805 1.939424 13 1 0 -0.101130 -1.864338 2.959525 14 1 0 0.926927 -1.696937 1.490144 15 6 0 -2.798246 -0.035322 2.498007 16 1 0 -2.423447 0.579000 3.319821 17 6 0 -2.747965 -1.440767 2.417593 18 1 0 -2.313405 -2.114005 3.160709 19 8 0 -4.499313 1.479291 1.458413 20 8 0 -4.353863 -2.949057 1.228686 21 8 0 -4.629060 -0.732529 1.181614 22 6 0 -3.987377 0.401592 1.714839 23 6 0 -3.910882 -1.871864 1.593712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100669 0.000000 3 C 1.397489 2.171804 0.000000 4 H 2.171697 2.508170 1.100568 0.000000 5 C 1.392590 2.171556 2.394863 3.395266 0.000000 6 H 2.164908 2.504578 3.394557 4.305937 1.102474 7 C 2.395341 3.396223 1.393543 2.172800 2.716215 8 H 3.395085 4.307265 2.166583 2.507692 3.807125 9 C 2.497963 3.477498 2.893423 3.989917 1.490669 10 H 2.995424 3.835453 3.487863 4.521332 2.121482 11 H 3.388851 4.309294 3.828383 4.925651 2.151314 12 C 2.888863 3.984788 2.494034 3.473322 2.522011 13 H 3.839590 4.938024 3.393964 4.312478 3.302872 14 H 3.457471 4.486225 2.972761 3.812357 3.250665 15 C 2.702388 3.370277 3.045960 3.859895 2.160407 16 H 3.371594 4.042228 3.897309 4.815941 2.395524 17 C 3.052660 3.870767 2.712401 3.384909 2.913153 18 H 3.895313 4.820039 3.383771 4.067564 3.605580 19 O 3.455511 3.297721 4.249024 4.673506 3.379222 20 O 4.293921 4.739563 3.486166 3.343424 4.853111 21 O 3.324788 3.475388 3.310296 3.449596 3.728667 22 C 2.888977 3.078789 3.386732 3.883281 2.838079 23 C 3.415020 3.925017 2.901788 3.095419 3.777640 6 7 8 9 10 6 H 0.000000 7 C 3.808317 0.000000 8 H 4.890457 1.102270 0.000000 9 C 2.211127 2.521560 3.512419 0.000000 10 H 2.591422 3.269721 4.228339 1.126012 0.000000 11 H 2.500014 3.284330 4.162674 1.122897 1.801673 12 C 3.514053 1.490558 2.213172 1.523379 2.168948 13 H 4.186693 2.153234 2.495004 2.177844 2.889177 14 H 4.207752 2.119882 2.605662 2.170454 2.257993 15 C 2.561733 2.918458 3.668192 2.723717 3.790816 16 H 2.481897 3.629698 4.416680 2.669576 3.662752 17 C 3.666927 2.164512 2.561920 3.081996 4.183849 18 H 4.393243 2.402391 2.498881 3.321776 4.394656 19 O 3.133814 4.829579 5.586365 4.630498 5.445105 20 O 5.621220 3.370585 3.097996 5.299640 6.297466 21 O 4.135965 3.706798 4.094273 4.678124 5.661239 22 C 2.977111 3.761086 4.447909 3.898881 4.850322 23 C 4.475691 2.826447 2.945417 4.312811 5.352193 11 12 13 14 15 11 H 0.000000 12 C 2.179672 0.000000 13 H 2.288939 1.122421 0.000000 14 H 2.911515 1.126200 1.801112 0.000000 15 C 2.704536 3.107754 3.291312 4.201627 0.000000 16 H 2.226674 3.375208 3.390114 4.444391 1.092358 17 C 3.226013 2.729023 2.734747 3.798765 1.408641 18 H 3.289277 2.659989 2.235390 3.669398 2.234987 19 O 4.728770 5.310669 5.725138 6.287568 2.503685 20 O 5.669471 4.619077 4.717855 5.433498 3.538498 21 O 4.968137 4.677546 4.994408 5.647501 2.360268 22 C 4.037534 4.324436 4.667612 5.348336 1.489389 23 C 4.617191 3.893836 4.047185 4.842078 2.329934 16 17 18 19 20 16 H 0.000000 17 C 2.235797 0.000000 18 H 2.699945 1.092847 0.000000 19 O 2.929946 3.537510 4.537376 0.000000 20 O 4.532829 2.503467 2.931466 4.436688 0.000000 21 O 3.340175 2.359611 3.344780 2.232845 2.234043 22 C 2.247959 2.329011 3.349769 1.220355 3.405511 23 C 3.346439 1.488959 2.250788 3.405113 1.220582 21 22 23 21 O 0.000000 22 C 1.407947 0.000000 23 C 1.408436 2.277965 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 0.856068 -0.723783 1.424910 2 1 0 0.365821 -1.297146 2.226399 3 6 0 0.842520 0.673453 1.447790 4 1 0 0.340771 1.210572 2.266936 5 6 0 1.315390 -1.360038 0.274472 6 1 0 1.177663 -2.447326 0.154948 7 6 0 1.292613 1.355714 0.319119 8 1 0 1.130181 2.442321 0.230237 9 6 0 2.401052 -0.740754 -0.537883 10 1 0 3.382779 -1.117347 -0.135028 11 1 0 2.335688 -1.096188 -1.601035 12 6 0 2.400170 0.782076 -0.496980 13 1 0 2.364189 1.191794 -1.541330 14 1 0 3.369240 1.138915 -0.047649 15 6 0 -0.277943 -0.702486 -1.027938 16 1 0 0.132901 -1.346449 -1.808812 17 6 0 -0.276653 0.706145 -1.022738 18 1 0 0.148966 1.353405 -1.793592 19 8 0 -1.946353 -2.217543 0.062679 20 8 0 -1.954805 2.219130 0.055235 21 8 0 -2.155893 0.000065 0.217290 22 6 0 -1.466301 -1.137959 -0.242797 23 6 0 -1.468879 1.140005 -0.243404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580480 0.8576247 0.6508424 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 468.6056220554 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002781 0.000446 -0.000073 Ang= 0.32 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) = -0.514829484659E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137836 -0.000586732 -0.000352675 2 1 0.000068908 -0.000003113 -0.000073309 3 6 -0.000110089 -0.000168245 0.000394744 4 1 -0.000032889 -0.000021046 0.000003101 5 6 0.000191646 0.000050776 0.000380267 6 1 -0.000056649 -0.000057823 0.000073795 7 6 -0.000031742 0.000780239 -0.000344628 8 1 0.000062992 0.000059836 0.000037882 9 6 0.000140812 -0.000132782 -0.000111928 10 1 -0.000015189 0.000112657 0.000037061 11 1 0.000136224 -0.000129344 -0.000258294 12 6 -0.000102009 0.000115104 0.000367980 13 1 -0.000086128 -0.000066529 -0.000091170 14 1 -0.000012605 0.000010911 0.000036545 15 6 -0.000254120 -0.000303705 -0.000179102 16 1 0.000351798 0.000089515 0.000400306 17 6 0.000135082 0.000041401 -0.000022345 18 1 -0.000028863 0.000013687 0.000005265 19 8 -0.000194854 0.000740644 0.000070959 20 8 0.000091386 -0.000160208 -0.000027534 21 8 -0.000506108 -0.000327865 -0.000414557 22 6 0.000154884 0.000459695 0.000032150 23 6 0.000235349 -0.000517073 0.000035485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780239 RMS 0.000246739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000888963 RMS 0.000152037 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 11 18 19 21 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07200 0.00091 0.00268 0.00687 0.00767 Eigenvalues --- 0.01027 0.01183 0.01242 0.01514 0.01659 Eigenvalues --- 0.01865 0.02153 0.02328 0.02465 0.02974 Eigenvalues --- 0.03298 0.03341 0.03713 0.03759 0.03879 Eigenvalues --- 0.03925 0.04147 0.04252 0.04775 0.05295 Eigenvalues --- 0.05348 0.05929 0.06506 0.07014 0.07702 Eigenvalues --- 0.08538 0.09009 0.10545 0.10718 0.10830 Eigenvalues --- 0.12016 0.12467 0.15406 0.15655 0.21222 Eigenvalues --- 0.25349 0.28044 0.28502 0.30086 0.31036 Eigenvalues --- 0.32044 0.33259 0.37133 0.38327 0.38442 Eigenvalues --- 0.38912 0.39491 0.40111 0.40486 0.40943 Eigenvalues --- 0.41717 0.43198 0.44659 0.45395 0.50709 Eigenvalues --- 0.57273 0.96299 0.973171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 R2 1 0.54045 0.50913 -0.16256 -0.15495 0.14963 D12 R3 D73 D19 D35 1 0.14945 -0.14809 0.13587 0.12834 -0.12780 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00193 0.00054 -0.00002 -0.07200 2 R2 -0.04917 0.14963 -0.00016 0.00091 3 R3 0.05482 -0.14809 -0.00004 0.00268 4 R4 -0.00192 0.00213 -0.00005 0.00687 5 R5 0.05705 -0.15495 -0.00001 0.00767 6 R6 -0.00204 0.00241 -0.00001 0.01027 7 R7 0.00511 -0.01187 0.00004 0.01183 8 R8 -0.35680 0.50913 -0.00008 0.01242 9 R9 -0.00203 -0.00320 0.00003 0.01514 10 R10 0.00072 -0.02270 -0.00005 0.01659 11 R11 -0.27758 0.54045 0.00007 0.01865 12 R12 -0.00352 0.00193 -0.00001 0.02153 13 R13 0.00725 -0.00143 0.00004 0.02328 14 R14 0.00943 0.01327 -0.00001 0.02465 15 R15 0.20941 0.05039 0.00001 0.02974 16 R16 -0.00330 0.00018 -0.00010 0.03298 17 R17 -0.00354 0.00358 -0.00010 0.03341 18 R18 -0.01693 0.00653 0.00002 0.03713 19 R19 0.04900 -0.16256 -0.00012 0.03759 20 R20 -0.00022 0.01313 -0.00002 0.03879 21 R21 -0.00144 -0.01043 -0.00003 0.03925 22 R22 0.00365 0.00856 -0.00009 0.04147 23 R23 0.00239 -0.00030 -0.00003 0.04252 24 R24 0.00238 -0.00327 -0.00023 0.04775 25 R25 0.00643 0.01111 -0.00009 0.05295 26 R26 0.00155 0.01026 -0.00009 0.05348 27 A1 0.01085 -0.03880 0.00032 0.05929 28 A2 0.01083 0.02984 0.00009 0.06506 29 A3 -0.02081 0.01157 -0.00006 0.07014 30 A4 0.01057 -0.04532 0.00013 0.07702 31 A5 -0.01866 0.02799 0.00025 0.08538 32 A6 0.00964 0.02179 0.00002 0.09009 33 A7 -0.01335 0.03319 0.00005 0.10545 34 A8 -0.02959 0.02399 0.00000 0.10718 35 A9 0.05561 -0.05319 -0.00003 0.10830 36 A10 -0.00905 -0.01042 -0.00001 0.12016 37 A11 0.00218 -0.01608 -0.00024 0.12467 38 A12 0.07628 -0.05167 -0.00008 0.15406 39 A13 -0.01314 0.01218 -0.00017 0.15655 40 A14 -0.03900 0.03725 0.00044 0.21222 41 A15 0.09112 -0.07844 -0.00003 0.25349 42 A16 -0.00363 0.00484 -0.00003 0.28044 43 A17 0.03019 -0.01336 0.00002 0.28502 44 A18 0.01962 -0.04590 -0.00067 0.30086 45 A19 0.03017 -0.02058 -0.00041 0.31036 46 A20 -0.01751 -0.01113 -0.00005 0.32044 47 A21 -0.02821 0.02800 0.00024 0.33259 48 A22 -0.00909 0.01434 0.00033 0.37133 49 A23 -0.01054 -0.02490 -0.00052 0.38327 50 A24 0.03598 0.01253 0.00010 0.38442 51 A25 -0.07999 0.07182 -0.00046 0.38912 52 A26 -0.00970 0.01009 0.00029 0.39491 53 A27 0.01231 0.00331 0.00003 0.40111 54 A28 -0.00760 -0.00844 -0.00034 0.40486 55 A29 0.00123 0.00921 0.00014 0.40943 56 A30 0.00285 -0.01383 0.00024 0.41717 57 A31 0.00130 -0.00183 -0.00011 0.43198 58 A32 0.08886 -0.07859 0.00013 0.44659 59 A33 0.02280 -0.00994 -0.00061 0.45395 60 A34 0.04569 -0.02406 -0.00059 0.50709 61 A35 -0.05142 0.02887 0.00018 0.57273 62 A36 -0.02929 0.00802 0.00018 0.96299 63 A37 -0.00119 0.02153 0.00094 0.97317 64 A38 -0.06689 0.04808 0.000001000.00000 65 A39 -0.00950 -0.00457 0.000001000.00000 66 A40 0.09619 -0.09022 0.000001000.00000 67 A41 0.05647 -0.03770 0.000001000.00000 68 A42 -0.03450 0.03344 0.000001000.00000 69 A43 -0.01399 0.03171 0.000001000.00000 70 A44 -0.02448 0.00153 0.000001000.00000 71 A45 0.00204 -0.01941 0.000001000.00000 72 A46 -0.00687 0.00282 0.000001000.00000 73 A47 0.00291 -0.01480 0.000001000.00000 74 A48 0.00396 0.01201 0.000001000.00000 75 A49 -0.01020 0.01062 0.000001000.00000 76 A50 0.01044 -0.01868 0.000001000.00000 77 A51 -0.00016 0.00803 0.000001000.00000 78 D1 0.05890 -0.01723 0.000001000.00000 79 D2 0.04770 -0.04905 0.000001000.00000 80 D3 0.06568 0.00297 0.000001000.00000 81 D4 0.05448 -0.02885 0.000001000.00000 82 D5 -0.02572 0.02629 0.000001000.00000 83 D6 0.12484 -0.10492 0.000001000.00000 84 D7 0.00789 -0.01714 0.000001000.00000 85 D8 -0.03251 0.01299 0.000001000.00000 86 D9 0.11805 -0.11822 0.000001000.00000 87 D10 0.00110 -0.03044 0.000001000.00000 88 D11 -0.00678 -0.00459 0.000001000.00000 89 D12 -0.16481 0.14945 0.000001000.00000 90 D13 -0.09587 0.05691 0.000001000.00000 91 D14 -0.01811 -0.02981 0.000001000.00000 92 D15 -0.17614 0.12424 0.000001000.00000 93 D16 -0.10720 0.03170 0.000001000.00000 94 D17 -0.17808 0.10024 0.000001000.00000 95 D18 -0.18130 0.10001 0.000001000.00000 96 D19 -0.16813 0.12834 0.000001000.00000 97 D20 -0.03220 -0.03555 0.000001000.00000 98 D21 -0.03543 -0.03578 0.000001000.00000 99 D22 -0.02225 -0.00746 0.000001000.00000 100 D23 -0.07259 0.01137 0.000001000.00000 101 D24 -0.07582 0.01114 0.000001000.00000 102 D25 -0.06264 0.03946 0.000001000.00000 103 D26 0.01953 0.00610 0.000001000.00000 104 D27 0.03595 0.00718 0.000001000.00000 105 D28 0.01097 -0.00329 0.000001000.00000 106 D29 0.01960 0.02401 0.000001000.00000 107 D30 0.03602 0.02509 0.000001000.00000 108 D31 0.01105 0.01462 0.000001000.00000 109 D32 0.02633 0.00005 0.000001000.00000 110 D33 0.04275 0.00113 0.000001000.00000 111 D34 0.01778 -0.00934 0.000001000.00000 112 D35 0.10220 -0.12780 0.000001000.00000 113 D36 0.10618 -0.10573 0.000001000.00000 114 D37 0.10994 -0.11087 0.000001000.00000 115 D38 -0.05204 0.02213 0.000001000.00000 116 D39 -0.04805 0.04420 0.000001000.00000 117 D40 -0.04430 0.03906 0.000001000.00000 118 D41 -0.00827 -0.01612 0.000001000.00000 119 D42 -0.00428 0.00595 0.000001000.00000 120 D43 -0.00053 0.00082 0.000001000.00000 121 D44 0.06344 -0.01371 0.000001000.00000 122 D45 0.06549 -0.01387 0.000001000.00000 123 D46 0.06829 0.00415 0.000001000.00000 124 D47 0.04819 -0.00439 0.000001000.00000 125 D48 0.05024 -0.00454 0.000001000.00000 126 D49 0.05304 0.01348 0.000001000.00000 127 D50 0.04286 0.00219 0.000001000.00000 128 D51 0.04492 0.00203 0.000001000.00000 129 D52 0.04772 0.02005 0.000001000.00000 130 D53 0.00984 0.06223 0.000001000.00000 131 D54 0.03151 0.04020 0.000001000.00000 132 D55 0.03281 0.02539 0.000001000.00000 133 D56 0.05428 -0.00798 0.000001000.00000 134 D57 0.04425 -0.02677 0.000001000.00000 135 D58 0.04035 -0.02183 0.000001000.00000 136 D59 0.04164 0.01745 0.000001000.00000 137 D60 0.03161 -0.00134 0.000001000.00000 138 D61 0.02771 0.00360 0.000001000.00000 139 D62 0.03836 0.00746 0.000001000.00000 140 D63 0.02833 -0.01132 0.000001000.00000 141 D64 0.02443 -0.00638 0.000001000.00000 142 D65 -0.11391 0.03767 0.000001000.00000 143 D66 0.12027 -0.04479 0.000001000.00000 144 D67 -0.06752 0.09513 0.000001000.00000 145 D68 -0.04907 0.00608 0.000001000.00000 146 D69 0.05443 -0.10142 0.000001000.00000 147 D70 -0.10292 0.03710 0.000001000.00000 148 D71 -0.16129 0.10485 0.000001000.00000 149 D72 -0.05780 -0.00265 0.000001000.00000 150 D73 -0.21515 0.13587 0.000001000.00000 151 D74 0.01148 -0.01605 0.000001000.00000 152 D75 0.11497 -0.12355 0.000001000.00000 153 D76 -0.04238 0.01497 0.000001000.00000 154 D77 0.11341 -0.00729 0.000001000.00000 155 D78 0.11367 -0.01116 0.000001000.00000 156 D79 0.23903 -0.11270 0.000001000.00000 157 D80 0.23929 -0.11657 0.000001000.00000 158 D81 0.07040 0.00633 0.000001000.00000 159 D82 0.07066 0.00247 0.000001000.00000 160 D83 -0.01599 -0.01375 0.000001000.00000 161 D84 -0.00673 -0.01761 0.000001000.00000 162 D85 -0.00812 -0.02400 0.000001000.00000 163 D86 0.00113 -0.02787 0.000001000.00000 164 D87 -0.15848 0.11528 0.000001000.00000 165 D88 -0.14923 0.11141 0.000001000.00000 166 D89 -0.06984 -0.02002 0.000001000.00000 167 D90 -0.06958 -0.02305 0.000001000.00000 168 D91 0.04317 0.02971 0.000001000.00000 169 D92 0.05040 0.02671 0.000001000.00000 RFO step: Lambda0=4.096301971D-09 Lambda=-4.45916417D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01602272 RMS(Int)= 0.00014886 Iteration 2 RMS(Cart)= 0.00018854 RMS(Int)= 0.00004725 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07996 0.00002 0.00000 -0.00014 -0.00014 2.07982 R2 2.64087 -0.00028 0.00000 0.00008 0.00013 2.64100 R3 2.63161 0.00047 0.00000 0.00195 0.00197 2.63358 R4 2.07977 0.00002 0.00000 0.00008 0.00008 2.07986 R5 2.63341 -0.00047 0.00000 -0.00072 -0.00069 2.63273 R6 2.08337 -0.00004 0.00000 -0.00017 -0.00017 2.08321 R7 2.81696 -0.00008 0.00000 0.00036 0.00033 2.81728 R8 4.08258 -0.00005 0.00000 0.00072 0.00065 4.08323 R9 2.08299 -0.00007 0.00000 0.00017 0.00017 2.08316 R10 2.81675 -0.00009 0.00000 -0.00056 -0.00056 2.81618 R11 4.09034 -0.00019 0.00000 -0.00158 -0.00159 4.08875 R12 2.12785 0.00002 0.00000 0.00010 0.00010 2.12795 R13 2.12197 -0.00022 0.00000 -0.00106 -0.00103 2.12094 R14 2.87877 -0.00033 0.00000 -0.00035 -0.00037 2.87840 R15 4.20780 0.00011 0.00000 0.00267 0.00273 4.21054 R16 2.12107 -0.00005 0.00000 0.00013 0.00013 2.12120 R17 2.12821 -0.00003 0.00000 -0.00026 -0.00026 2.12795 R18 2.06426 0.00044 0.00000 0.00135 0.00135 2.06561 R19 2.66194 -0.00001 0.00000 -0.00018 -0.00021 2.66173 R20 2.81454 0.00041 0.00000 -0.00036 -0.00036 2.81418 R21 2.06518 -0.00002 0.00000 0.00020 0.00020 2.06538 R22 2.81373 0.00008 0.00000 -0.00003 -0.00004 2.81369 R23 2.30614 0.00072 0.00000 0.00046 0.00046 2.30660 R24 2.30657 0.00012 0.00000 -0.00011 -0.00011 2.30646 R25 2.66063 0.00089 0.00000 0.00199 0.00200 2.66263 R26 2.66156 0.00060 0.00000 0.00103 0.00103 2.66259 A1 2.09970 0.00003 0.00000 0.00069 0.00072 2.10042 A2 2.10653 0.00009 0.00000 0.00067 0.00070 2.10722 A3 2.06409 -0.00011 0.00000 -0.00119 -0.00124 2.06284 A4 2.09966 0.00002 0.00000 0.00052 0.00053 2.10019 A5 2.06361 0.00000 0.00000 -0.00050 -0.00054 2.06308 A6 2.10730 -0.00001 0.00000 -0.00010 -0.00008 2.10722 A7 2.09318 0.00010 0.00000 0.00021 0.00022 2.09341 A8 2.09510 -0.00002 0.00000 -0.00200 -0.00203 2.09307 A9 1.68677 -0.00009 0.00000 0.00406 0.00412 1.69088 A10 2.02820 -0.00007 0.00000 0.00092 0.00094 2.02914 A11 1.71396 -0.00007 0.00000 -0.00275 -0.00272 1.71124 A12 1.65305 0.00012 0.00000 0.00079 0.00068 1.65373 A13 2.09479 -0.00008 0.00000 -0.00077 -0.00076 2.09403 A14 2.08866 0.00022 0.00000 0.00546 0.00544 2.09410 A15 1.69211 0.00001 0.00000 -0.00258 -0.00254 1.68957 A16 2.03167 -0.00014 0.00000 -0.00346 -0.00344 2.02822 A17 1.71026 -0.00005 0.00000 0.00122 0.00126 1.71152 A18 1.65469 0.00004 0.00000 -0.00170 -0.00179 1.65289 A19 1.87661 0.00003 0.00000 -0.00123 -0.00121 1.87540 A20 1.91991 0.00004 0.00000 0.00194 0.00194 1.92185 A21 1.98257 -0.00005 0.00000 -0.00079 -0.00088 1.98169 A22 1.85837 -0.00004 0.00000 -0.00059 -0.00056 1.85780 A23 1.90205 0.00007 0.00000 0.00262 0.00265 1.90470 A24 1.91964 -0.00005 0.00000 -0.00191 -0.00188 1.91776 A25 1.75332 0.00011 0.00000 -0.00811 -0.00830 1.74501 A26 1.98214 0.00000 0.00000 0.00007 -0.00009 1.98205 A27 1.92317 -0.00005 0.00000 -0.00228 -0.00226 1.92091 A28 1.87443 -0.00002 0.00000 0.00115 0.00122 1.87565 A29 1.91764 0.00009 0.00000 0.00107 0.00112 1.91877 A30 1.90387 -0.00002 0.00000 0.00039 0.00043 1.90430 A31 1.85787 0.00000 0.00000 -0.00040 -0.00042 1.85745 A32 1.54493 0.00003 0.00000 0.00356 0.00354 1.54847 A33 1.87702 -0.00011 0.00000 0.00156 0.00146 1.87848 A34 1.75347 0.00000 0.00000 -0.00888 -0.00878 1.74469 A35 2.20409 -0.00014 0.00000 -0.00274 -0.00274 2.20136 A36 2.09967 0.00000 0.00000 0.00304 0.00307 2.10275 A37 1.86624 0.00018 0.00000 0.00119 0.00118 1.86742 A38 1.81225 -0.00010 0.00000 0.01394 0.01369 1.82593 A39 1.87869 0.00000 0.00000 -0.00191 -0.00204 1.87664 A40 1.54798 0.00003 0.00000 -0.00229 -0.00226 1.54572 A41 1.74020 -0.00013 0.00000 0.00795 0.00804 1.74823 A42 2.20188 -0.00008 0.00000 -0.00013 -0.00013 2.20175 A43 1.86772 0.00019 0.00000 -0.00021 -0.00020 1.86752 A44 2.10419 -0.00007 0.00000 -0.00115 -0.00117 2.10302 A45 1.88431 -0.00007 0.00000 -0.00011 -0.00012 1.88419 A46 2.35248 -0.00015 0.00000 -0.00050 -0.00050 2.35199 A47 1.90363 -0.00026 0.00000 -0.00091 -0.00091 1.90272 A48 2.02704 0.00041 0.00000 0.00140 0.00140 2.02845 A49 2.35244 -0.00013 0.00000 -0.00010 -0.00009 2.35235 A50 1.90281 -0.00004 0.00000 0.00010 0.00008 1.90289 A51 2.02789 0.00017 0.00000 0.00001 0.00001 2.02791 D1 -0.00095 -0.00002 0.00000 0.00210 0.00209 0.00115 D2 -2.97386 -0.00009 0.00000 0.00266 0.00267 -2.97119 D3 2.97017 0.00002 0.00000 0.00330 0.00328 2.97345 D4 -0.00275 -0.00005 0.00000 0.00386 0.00386 0.00111 D5 0.01341 0.00006 0.00000 0.00333 0.00332 0.01673 D6 -2.72956 0.00003 0.00000 0.00561 0.00556 -2.72400 D7 1.81918 -0.00004 0.00000 0.00265 0.00271 1.82189 D8 -2.95701 0.00003 0.00000 0.00212 0.00213 -2.95488 D9 0.58320 0.00000 0.00000 0.00440 0.00437 0.58757 D10 -1.15124 -0.00007 0.00000 0.00144 0.00152 -1.14972 D11 2.95113 0.00008 0.00000 0.00189 0.00188 2.95301 D12 -0.59218 0.00005 0.00000 0.00458 0.00461 -0.58757 D13 1.14601 0.00015 0.00000 0.00225 0.00217 1.14817 D14 -0.02101 0.00000 0.00000 0.00240 0.00240 -0.01861 D15 2.71886 -0.00003 0.00000 0.00509 0.00513 2.72400 D16 -1.82614 0.00008 0.00000 0.00276 0.00269 -1.82345 D17 1.56364 0.00009 0.00000 -0.02030 -0.02029 1.54336 D18 -2.70265 0.00008 0.00000 -0.02066 -0.02061 -2.72326 D19 -0.54239 0.00001 0.00000 -0.02225 -0.02223 -0.56462 D20 -1.19364 0.00002 0.00000 -0.01798 -0.01800 -1.21163 D21 0.82326 0.00002 0.00000 -0.01834 -0.01833 0.80493 D22 2.98352 -0.00006 0.00000 -0.01993 -0.01995 2.96357 D23 -2.96594 0.00005 0.00000 -0.01545 -0.01545 -2.98138 D24 -0.94905 0.00004 0.00000 -0.01581 -0.01577 -0.96482 D25 1.21122 -0.00003 0.00000 -0.01740 -0.01739 1.19382 D26 -3.03147 -0.00016 0.00000 -0.02164 -0.02168 -3.05315 D27 1.02143 0.00001 0.00000 -0.02039 -0.02041 1.00102 D28 -0.92724 -0.00015 0.00000 -0.01853 -0.01855 -0.94579 D29 -0.90877 -0.00009 0.00000 -0.02106 -0.02107 -0.92985 D30 -3.13905 0.00008 0.00000 -0.01981 -0.01981 3.12432 D31 1.19546 -0.00008 0.00000 -0.01795 -0.01794 1.17751 D32 1.13955 -0.00014 0.00000 -0.02042 -0.02043 1.11912 D33 -1.09073 0.00002 0.00000 -0.01917 -0.01916 -1.10989 D34 -3.03941 -0.00014 0.00000 -0.01731 -0.01730 -3.05670 D35 0.58172 -0.00001 0.00000 -0.02217 -0.02219 0.55953 D36 2.74156 0.00007 0.00000 -0.02248 -0.02252 2.71904 D37 -1.52482 0.00003 0.00000 -0.02351 -0.02353 -1.54835 D38 -2.94748 -0.00003 0.00000 -0.01907 -0.01905 -2.96653 D39 -0.78764 0.00005 0.00000 -0.01937 -0.01938 -0.80702 D40 1.22916 0.00001 0.00000 -0.02040 -0.02039 1.20878 D41 -1.17787 -0.00009 0.00000 -0.01922 -0.01920 -1.19707 D42 0.98197 -0.00002 0.00000 -0.01952 -0.01953 0.96244 D43 2.99877 -0.00005 0.00000 -0.02055 -0.02053 2.97824 D44 -0.98428 -0.00019 0.00000 -0.02198 -0.02196 -1.00624 D45 3.06948 -0.00011 0.00000 -0.02054 -0.02053 3.04895 D46 0.96109 -0.00004 0.00000 -0.01954 -0.01953 0.94156 D47 -3.10908 -0.00009 0.00000 -0.02085 -0.02085 -3.12993 D48 0.94467 -0.00002 0.00000 -0.01941 -0.01941 0.92526 D49 -1.16372 0.00006 0.00000 -0.01841 -0.01841 -1.18214 D50 1.12252 0.00005 0.00000 -0.01717 -0.01717 1.10535 D51 -1.10691 0.00012 0.00000 -0.01573 -0.01574 -1.12265 D52 3.06788 0.00020 0.00000 -0.01473 -0.01474 3.05314 D53 0.56910 -0.00008 0.00000 0.02176 0.02174 0.59084 D54 2.59748 -0.00004 0.00000 0.02097 0.02098 2.61846 D55 -1.62736 -0.00001 0.00000 0.02275 0.02283 -1.60453 D56 -0.02588 0.00009 0.00000 0.02956 0.02953 0.00365 D57 -2.18872 0.00009 0.00000 0.03168 0.03170 -2.15702 D58 2.06401 0.00005 0.00000 0.03134 0.03133 2.09533 D59 -2.11753 0.00004 0.00000 0.02980 0.02978 -2.08775 D60 2.00281 0.00004 0.00000 0.03192 0.03194 2.03476 D61 -0.02764 0.00000 0.00000 0.03157 0.03157 0.00393 D62 2.13454 0.00007 0.00000 0.03007 0.02998 2.16452 D63 -0.02831 0.00007 0.00000 0.03219 0.03215 0.00385 D64 -2.05876 0.00003 0.00000 0.03184 0.03178 -2.02698 D65 0.38511 -0.00010 0.00000 -0.03631 -0.03632 0.34879 D66 1.23874 -0.00001 0.00000 0.02267 0.02271 1.26145 D67 -2.46252 0.00012 0.00000 0.02657 0.02665 -2.43586 D68 -0.02075 -0.00004 0.00000 0.02377 0.02377 0.00302 D69 1.75420 -0.00004 0.00000 0.01912 0.01905 1.77325 D70 -1.87774 0.00003 0.00000 0.01568 0.01563 -1.86211 D71 -1.79135 0.00008 0.00000 0.01907 0.01918 -1.77216 D72 -0.01640 0.00007 0.00000 0.01443 0.01447 -0.00193 D73 2.63485 0.00014 0.00000 0.01099 0.01105 2.64589 D74 1.84990 -0.00001 0.00000 0.01490 0.01496 1.86487 D75 -2.65834 -0.00002 0.00000 0.01025 0.01025 -2.64809 D76 -0.00709 0.00006 0.00000 0.00682 0.00683 -0.00026 D77 -1.19211 -0.00010 0.00000 -0.00744 -0.00748 -1.19959 D78 1.95794 -0.00011 0.00000 -0.00687 -0.00693 1.95101 D79 0.45626 -0.00006 0.00000 -0.00788 -0.00790 0.44836 D80 -2.67688 -0.00007 0.00000 -0.00730 -0.00735 -2.68422 D81 3.13408 -0.00003 0.00000 -0.00595 -0.00592 3.12816 D82 0.00094 -0.00004 0.00000 -0.00538 -0.00537 -0.00443 D83 1.20975 -0.00005 0.00000 -0.00784 -0.00777 1.20198 D84 -1.94290 -0.00006 0.00000 -0.00719 -0.00711 -1.95001 D85 -3.11948 -0.00005 0.00000 -0.00682 -0.00685 -3.12632 D86 0.01105 -0.00005 0.00000 -0.00616 -0.00618 0.00487 D87 -0.43523 0.00001 0.00000 -0.00970 -0.00971 -0.44493 D88 2.69530 0.00001 0.00000 -0.00904 -0.00904 2.68626 D89 0.00600 0.00001 0.00000 0.00150 0.00147 0.00748 D90 -3.12890 0.00000 0.00000 0.00196 0.00192 -3.12698 D91 -0.01044 0.00003 0.00000 0.00276 0.00279 -0.00764 D92 3.12241 0.00002 0.00000 0.00328 0.00332 3.12572 Item Value Threshold Converged? Maximum Force 0.000889 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.068160 0.001800 NO RMS Displacement 0.016028 0.001200 NO Predicted change in Energy=-2.298758D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629602 0.148939 0.067612 2 1 0 -2.130324 0.742335 -0.712430 3 6 0 -1.583527 -1.244722 -0.025952 4 1 0 -2.046726 -1.760003 -0.881100 5 6 0 -1.214538 0.742980 1.258009 6 1 0 -1.401243 1.815397 1.432135 7 6 0 -1.126521 -1.963917 1.076251 8 1 0 -1.243029 -3.059704 1.105797 9 6 0 -0.112105 0.128045 2.051172 10 1 0 0.857551 0.553525 1.668085 11 1 0 -0.191723 0.437370 3.127117 12 6 0 -0.064754 -1.391110 1.951132 13 1 0 -0.124641 -1.844261 2.976339 14 1 0 0.929571 -1.701555 1.523396 15 6 0 -2.793374 -0.045269 2.504918 16 1 0 -2.407227 0.556298 3.331852 17 6 0 -2.751339 -1.449924 2.409390 18 1 0 -2.325369 -2.133923 3.147793 19 8 0 -4.491279 1.492103 1.494482 20 8 0 -4.359955 -2.934787 1.195185 21 8 0 -4.629806 -0.716694 1.183088 22 6 0 -3.982795 0.408183 1.732019 23 6 0 -3.914745 -1.864747 1.577916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100593 0.000000 3 C 1.397557 2.172242 0.000000 4 H 2.172120 2.509409 1.100612 0.000000 5 C 1.393632 2.172854 2.394925 3.396064 0.000000 6 H 2.165907 2.506427 3.394638 4.307109 1.102386 7 C 2.394703 3.395703 1.393179 2.172459 2.714419 8 H 3.394504 4.306825 2.165861 2.506573 3.805835 9 C 2.497548 3.476788 2.892061 3.988196 1.490843 10 H 2.985153 3.824905 3.473084 4.503952 2.120757 11 H 3.392825 4.311994 3.835152 4.933081 2.152466 12 C 2.892775 3.989076 2.497391 3.476468 2.521262 13 H 3.833856 4.931558 3.391393 4.310608 3.291557 14 H 3.477499 4.509376 2.987446 3.826664 3.262420 15 C 2.707867 3.378059 3.050856 3.868193 2.160750 16 H 3.380223 4.058017 3.898333 4.821221 2.399621 17 C 3.049358 3.864896 2.708649 3.379342 2.914834 18 H 3.896545 4.817907 3.378411 4.055790 3.616876 19 O 3.468320 3.317638 4.272816 4.711202 3.369590 20 O 4.270318 4.704410 3.472182 3.322966 4.839789 21 O 3.315846 3.459648 3.319700 3.467228 3.714877 22 C 2.893955 3.085229 3.402799 3.908680 2.828430 23 C 3.399680 3.902143 2.896791 3.089858 3.767452 6 7 8 9 10 6 H 0.000000 7 C 3.805961 0.000000 8 H 4.888571 1.102359 0.000000 9 C 2.211841 2.521075 3.512046 0.000000 10 H 2.598104 3.259498 4.217111 1.126065 0.000000 11 H 2.496970 3.293338 4.173787 1.122354 1.800901 12 C 3.512442 1.490259 2.210684 1.523182 2.170799 13 H 4.172214 2.151375 2.495399 2.178551 2.902690 14 H 4.220186 2.120445 2.595986 2.170500 2.260864 15 C 2.559486 2.915595 3.667141 2.724909 3.793165 16 H 2.491237 3.616549 4.402970 2.662917 3.664275 17 C 3.666075 2.163672 2.562371 3.095782 4.193737 18 H 4.403932 2.399463 2.489634 3.349271 4.420734 19 O 3.107528 4.841548 5.605458 4.620360 5.433328 20 O 5.601283 3.378140 3.120709 5.306401 6.293991 21 O 4.110612 3.720213 4.118972 4.677262 5.653297 22 C 2.955434 3.770303 4.463710 3.893916 4.842950 23 C 4.458969 2.834730 2.964605 4.319174 5.350793 11 12 13 14 15 11 H 0.000000 12 C 2.177706 0.000000 13 H 2.287591 1.122489 0.000000 14 H 2.899004 1.126062 1.800770 0.000000 15 C 2.718208 3.092464 3.252806 4.191299 0.000000 16 H 2.228120 3.344543 3.331557 4.416179 1.093074 17 C 3.260159 2.726022 2.715966 3.794390 1.408527 18 H 3.341319 2.663484 2.226320 3.663365 2.234903 19 O 4.718489 5.302412 5.691639 6.291733 2.503473 20 O 5.698944 4.626353 4.722250 5.441293 3.538205 21 O 4.980732 4.678079 4.978320 5.656185 2.360197 22 C 4.039724 4.317002 4.637584 5.350313 1.489199 23 C 4.643345 3.896928 4.039913 4.847371 2.329658 16 17 18 19 20 16 H 0.000000 17 C 2.234787 0.000000 18 H 2.697752 1.092952 0.000000 19 O 2.931712 3.538358 4.535711 0.000000 20 O 4.534993 2.503350 2.931485 4.438939 0.000000 21 O 3.343284 2.360102 3.343506 2.234937 2.234480 22 C 2.250293 2.329780 3.348698 1.220600 3.406741 23 C 3.348188 1.488940 2.250131 3.407022 1.220525 21 22 23 21 O 0.000000 22 C 1.409005 0.000000 23 C 1.408980 2.279164 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 0.847009 -0.696554 1.438259 2 1 0 0.349679 -1.251107 2.248468 3 6 0 0.849944 0.701000 1.437515 4 1 0 0.355804 1.258295 2.247821 5 6 0 1.301626 -1.356512 0.298088 6 1 0 1.150113 -2.443491 0.194276 7 6 0 1.305852 1.357904 0.296650 8 1 0 1.157440 2.445074 0.190676 9 6 0 2.399904 -0.762785 -0.516704 10 1 0 3.374458 -1.131284 -0.089533 11 1 0 2.349559 -1.146360 -1.570276 12 6 0 2.400268 0.760394 -0.519505 13 1 0 2.346064 1.141225 -1.574025 14 1 0 3.376799 1.129565 -0.097468 15 6 0 -0.276410 -0.703379 -1.025565 16 1 0 0.142760 -1.347195 -1.803131 17 6 0 -0.277876 0.705147 -1.025164 18 1 0 0.141284 1.350556 -1.801241 19 8 0 -1.946460 -2.220715 0.058872 20 8 0 -1.952199 2.218221 0.058353 21 8 0 -2.156268 -0.001266 0.216893 22 6 0 -1.466038 -1.140122 -0.243417 23 6 0 -1.468370 1.139040 -0.243241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572627 0.8578847 0.6509868 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 468.5933012705 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004514 0.000033 0.001107 Ang= 0.53 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) = -0.515017198521E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206062 -0.000309911 0.000527043 2 1 0.000051786 -0.000006388 -0.000001771 3 6 -0.000048142 0.000416174 0.000287794 4 1 0.000015622 0.000008324 0.000007233 5 6 -0.000061269 -0.000301626 -0.000198892 6 1 0.000008078 -0.000021451 0.000011018 7 6 -0.000270224 0.000008033 -0.000109603 8 1 -0.000053306 -0.000014143 -0.000046653 9 6 -0.000097204 -0.000118863 -0.000207701 10 1 0.000013391 -0.000074565 -0.000016539 11 1 -0.000008203 0.000112075 0.000009420 12 6 0.000165270 0.000229268 0.000001116 13 1 0.000049175 0.000019168 0.000004136 14 1 0.000035667 0.000057834 -0.000022421 15 6 -0.000019269 0.000144322 0.000003347 16 1 0.000008231 -0.000032380 -0.000064793 17 6 0.000201166 -0.000083111 0.000001258 18 1 -0.000028323 0.000008000 0.000003236 19 8 -0.000005664 -0.000064727 0.000051092 20 8 -0.000011750 -0.000143930 -0.000015184 21 8 0.000081920 0.000141611 -0.000013183 22 6 -0.000130517 0.000036760 -0.000115737 23 6 -0.000102497 -0.000010474 -0.000094217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527043 RMS 0.000134978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000532992 RMS 0.000080088 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 11 18 19 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07198 0.00096 0.00265 0.00664 0.00777 Eigenvalues --- 0.01036 0.01180 0.01223 0.01480 0.01646 Eigenvalues --- 0.01858 0.02155 0.02327 0.02465 0.02960 Eigenvalues --- 0.03296 0.03341 0.03710 0.03746 0.03881 Eigenvalues --- 0.03923 0.04140 0.04252 0.04769 0.05272 Eigenvalues --- 0.05342 0.05918 0.06513 0.07015 0.07685 Eigenvalues --- 0.08527 0.08992 0.10540 0.10706 0.10830 Eigenvalues --- 0.12003 0.12462 0.15395 0.15669 0.21211 Eigenvalues --- 0.25345 0.28081 0.28462 0.30092 0.31032 Eigenvalues --- 0.32093 0.33209 0.37222 0.38330 0.38418 Eigenvalues --- 0.38963 0.39516 0.40111 0.40492 0.40945 Eigenvalues --- 0.41731 0.43184 0.44654 0.45400 0.50879 Eigenvalues --- 0.57410 0.96351 0.973181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 D12 1 0.54086 0.50891 -0.16254 -0.15423 0.15002 R2 R3 D73 D19 D35 1 0.14999 -0.14815 0.13509 0.12857 -0.12746 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00194 0.00053 -0.00006 -0.07198 2 R2 -0.04905 0.14999 0.00000 0.00096 3 R3 0.05484 -0.14815 0.00003 0.00265 4 R4 -0.00194 0.00211 -0.00007 0.00664 5 R5 0.05723 -0.15423 0.00000 0.00777 6 R6 -0.00205 0.00246 0.00009 0.01036 7 R7 0.00432 -0.01142 -0.00007 0.01180 8 R8 -0.35675 0.50891 -0.00002 0.01223 9 R9 -0.00205 -0.00320 0.00007 0.01480 10 R10 0.00151 -0.02369 0.00004 0.01646 11 R11 -0.27768 0.54086 -0.00001 0.01858 12 R12 -0.00356 0.00190 0.00007 0.02155 13 R13 0.00735 -0.00177 -0.00006 0.02327 14 R14 0.00927 0.01372 -0.00005 0.02465 15 R15 0.20903 0.04709 -0.00003 0.02960 16 R16 -0.00333 0.00017 0.00002 0.03296 17 R17 -0.00356 0.00356 0.00003 0.03341 18 R18 -0.01691 0.00702 -0.00003 0.03710 19 R19 0.04898 -0.16254 -0.00004 0.03746 20 R20 -0.00025 0.01287 -0.00001 0.03881 21 R21 -0.00146 -0.01044 0.00004 0.03923 22 R22 0.00377 0.00804 -0.00004 0.04140 23 R23 0.00240 -0.00040 0.00000 0.04252 24 R24 0.00240 -0.00332 0.00006 0.04769 25 R25 0.00627 0.01164 -0.00011 0.05272 26 R26 0.00151 0.00956 0.00005 0.05342 27 A1 0.01094 -0.03855 -0.00005 0.05918 28 A2 0.01089 0.03013 -0.00015 0.06513 29 A3 -0.02093 0.01098 0.00005 0.07015 30 A4 0.01061 -0.04544 0.00004 0.07685 31 A5 -0.01867 0.02826 0.00003 0.08527 32 A6 0.00965 0.02167 -0.00017 0.08992 33 A7 -0.01338 0.03316 0.00005 0.10540 34 A8 -0.03002 0.02463 -0.00001 0.10706 35 A9 0.05590 -0.05260 0.00000 0.10830 36 A10 -0.00895 -0.01076 -0.00005 0.12003 37 A11 0.00234 -0.01600 0.00004 0.12462 38 A12 0.07599 -0.05242 0.00001 0.15395 39 A13 -0.01287 0.01190 -0.00009 0.15669 40 A14 -0.03892 0.03701 0.00008 0.21211 41 A15 0.09126 -0.07706 -0.00009 0.25345 42 A16 -0.00350 0.00498 -0.00002 0.28081 43 A17 0.02989 -0.01355 0.00003 0.28462 44 A18 0.01962 -0.04722 0.00024 0.30092 45 A19 0.03077 -0.02084 -0.00012 0.31032 46 A20 -0.01805 -0.01169 0.00023 0.32093 47 A21 -0.02895 0.02904 -0.00003 0.33209 48 A22 -0.00927 0.01502 -0.00011 0.37222 49 A23 -0.01084 -0.02507 0.00010 0.38330 50 A24 0.03710 0.01180 0.00002 0.38418 51 A25 -0.07949 0.07247 -0.00002 0.38963 52 A26 -0.00968 0.00910 0.00025 0.39516 53 A27 0.01227 0.00339 0.00003 0.40111 54 A28 -0.00753 -0.00801 -0.00005 0.40492 55 A29 0.00143 0.00973 -0.00003 0.40945 56 A30 0.00259 -0.01366 0.00006 0.41731 57 A31 0.00133 -0.00194 0.00001 0.43184 58 A32 0.08893 -0.07884 0.00005 0.44654 59 A33 0.02324 -0.00970 0.00021 0.45400 60 A34 0.04549 -0.02357 -0.00066 0.50879 61 A35 -0.05202 0.02923 -0.00044 0.57410 62 A36 -0.02865 0.00760 0.00016 0.96351 63 A37 -0.00081 0.02100 -0.00006 0.97318 64 A38 -0.06955 0.04845 0.000001000.00000 65 A39 -0.00908 -0.00478 0.000001000.00000 66 A40 0.09566 -0.08976 0.000001000.00000 67 A41 0.05672 -0.03881 0.000001000.00000 68 A42 -0.03434 0.03298 0.000001000.00000 69 A43 -0.01428 0.03215 0.000001000.00000 70 A44 -0.02485 0.00236 0.000001000.00000 71 A45 0.00201 -0.01951 0.000001000.00000 72 A46 -0.00688 0.00294 0.000001000.00000 73 A47 0.00292 -0.01464 0.000001000.00000 74 A48 0.00397 0.01173 0.000001000.00000 75 A49 -0.01035 0.01090 0.000001000.00000 76 A50 0.01064 -0.01878 0.000001000.00000 77 A51 -0.00022 0.00784 0.000001000.00000 78 D1 0.05887 -0.01739 0.000001000.00000 79 D2 0.04743 -0.04938 0.000001000.00000 80 D3 0.06586 0.00261 0.000001000.00000 81 D4 0.05442 -0.02939 0.000001000.00000 82 D5 -0.02597 0.02618 0.000001000.00000 83 D6 0.12444 -0.10469 0.000001000.00000 84 D7 0.00802 -0.01675 0.000001000.00000 85 D8 -0.03298 0.01305 0.000001000.00000 86 D9 0.11744 -0.11782 0.000001000.00000 87 D10 0.00101 -0.02988 0.000001000.00000 88 D11 -0.00664 -0.00485 0.000001000.00000 89 D12 -0.16517 0.15002 0.000001000.00000 90 D13 -0.09538 0.05598 0.000001000.00000 91 D14 -0.01821 -0.03021 0.000001000.00000 92 D15 -0.17674 0.12466 0.000001000.00000 93 D16 -0.10695 0.03062 0.000001000.00000 94 D17 -0.17746 0.10073 0.000001000.00000 95 D18 -0.18079 0.10085 0.000001000.00000 96 D19 -0.16708 0.12857 0.000001000.00000 97 D20 -0.03164 -0.03491 0.000001000.00000 98 D21 -0.03497 -0.03479 0.000001000.00000 99 D22 -0.02126 -0.00707 0.000001000.00000 100 D23 -0.07216 0.01242 0.000001000.00000 101 D24 -0.07549 0.01254 0.000001000.00000 102 D25 -0.06178 0.04026 0.000001000.00000 103 D26 0.02014 0.00601 0.000001000.00000 104 D27 0.03664 0.00711 0.000001000.00000 105 D28 0.01153 -0.00316 0.000001000.00000 106 D29 0.02026 0.02404 0.000001000.00000 107 D30 0.03676 0.02513 0.000001000.00000 108 D31 0.01165 0.01486 0.000001000.00000 109 D32 0.02686 -0.00025 0.000001000.00000 110 D33 0.04337 0.00084 0.000001000.00000 111 D34 0.01825 -0.00942 0.000001000.00000 112 D35 0.10291 -0.12746 0.000001000.00000 113 D36 0.10714 -0.10544 0.000001000.00000 114 D37 0.11095 -0.11041 0.000001000.00000 115 D38 -0.05155 0.02295 0.000001000.00000 116 D39 -0.04732 0.04497 0.000001000.00000 117 D40 -0.04350 0.04000 0.000001000.00000 118 D41 -0.00824 -0.01594 0.000001000.00000 119 D42 -0.00401 0.00608 0.000001000.00000 120 D43 -0.00020 0.00111 0.000001000.00000 121 D44 0.06431 -0.01319 0.000001000.00000 122 D45 0.06668 -0.01340 0.000001000.00000 123 D46 0.06907 0.00459 0.000001000.00000 124 D47 0.04892 -0.00392 0.000001000.00000 125 D48 0.05128 -0.00413 0.000001000.00000 126 D49 0.05368 0.01386 0.000001000.00000 127 D50 0.04358 0.00278 0.000001000.00000 128 D51 0.04594 0.00256 0.000001000.00000 129 D52 0.04834 0.02055 0.000001000.00000 130 D53 0.00790 0.06180 0.000001000.00000 131 D54 0.02991 0.03956 0.000001000.00000 132 D55 0.03134 0.02454 0.000001000.00000 133 D56 0.05318 -0.00858 0.000001000.00000 134 D57 0.04304 -0.02712 0.000001000.00000 135 D58 0.03914 -0.02242 0.000001000.00000 136 D59 0.04052 0.01659 0.000001000.00000 137 D60 0.03038 -0.00195 0.000001000.00000 138 D61 0.02648 0.00275 0.000001000.00000 139 D62 0.03691 0.00624 0.000001000.00000 140 D63 0.02678 -0.01230 0.000001000.00000 141 D64 0.02287 -0.00760 0.000001000.00000 142 D65 -0.11112 0.03709 0.000001000.00000 143 D66 0.12025 -0.04604 0.000001000.00000 144 D67 -0.06784 0.09335 0.000001000.00000 145 D68 -0.04905 0.00439 0.000001000.00000 146 D69 0.05418 -0.10287 0.000001000.00000 147 D70 -0.10322 0.03656 0.000001000.00000 148 D71 -0.16110 0.10292 0.000001000.00000 149 D72 -0.05788 -0.00434 0.000001000.00000 150 D73 -0.21527 0.13509 0.000001000.00000 151 D74 0.01155 -0.01733 0.000001000.00000 152 D75 0.11478 -0.12459 0.000001000.00000 153 D76 -0.04262 0.01485 0.000001000.00000 154 D77 0.11383 -0.00702 0.000001000.00000 155 D78 0.11414 -0.01089 0.000001000.00000 156 D79 0.24000 -0.11269 0.000001000.00000 157 D80 0.24031 -0.11656 0.000001000.00000 158 D81 0.07048 0.00645 0.000001000.00000 159 D82 0.07079 0.00257 0.000001000.00000 160 D83 -0.01625 -0.01330 0.000001000.00000 161 D84 -0.00708 -0.01705 0.000001000.00000 162 D85 -0.00788 -0.02394 0.000001000.00000 163 D86 0.00129 -0.02769 0.000001000.00000 164 D87 -0.15802 0.11573 0.000001000.00000 165 D88 -0.14884 0.11198 0.000001000.00000 166 D89 -0.06982 -0.02011 0.000001000.00000 167 D90 -0.06951 -0.02315 0.000001000.00000 168 D91 0.04315 0.02943 0.000001000.00000 169 D92 0.05032 0.02652 0.000001000.00000 RFO step: Lambda0=5.398645946D-08 Lambda=-6.58762864D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00184763 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07982 -0.00003 0.00000 0.00008 0.00008 2.07990 R2 2.64100 -0.00044 0.00000 -0.00082 -0.00082 2.64018 R3 2.63358 -0.00053 0.00000 -0.00138 -0.00138 2.63221 R4 2.07986 -0.00002 0.00000 0.00004 0.00004 2.07990 R5 2.63273 -0.00027 0.00000 -0.00029 -0.00029 2.63244 R6 2.08321 -0.00002 0.00000 -0.00002 -0.00002 2.08319 R7 2.81728 -0.00025 0.00000 -0.00098 -0.00098 2.81630 R8 4.08323 -0.00012 0.00000 0.00286 0.00286 4.08609 R9 2.08316 0.00002 0.00000 0.00002 0.00002 2.08318 R10 2.81618 0.00016 0.00000 0.00067 0.00067 2.81685 R11 4.08875 -0.00015 0.00000 -0.00252 -0.00252 4.08623 R12 2.12795 -0.00001 0.00000 0.00016 0.00016 2.12811 R13 2.12094 0.00006 0.00000 0.00015 0.00015 2.12109 R14 2.87840 -0.00021 0.00000 -0.00040 -0.00040 2.87800 R15 4.21054 0.00009 0.00000 0.00963 0.00963 4.22016 R16 2.12120 -0.00001 0.00000 -0.00008 -0.00008 2.12112 R17 2.12795 0.00002 0.00000 0.00008 0.00008 2.12803 R18 2.06561 -0.00003 0.00000 -0.00066 -0.00066 2.06495 R19 2.66173 0.00006 0.00000 -0.00022 -0.00022 2.66151 R20 2.81418 0.00011 0.00000 0.00027 0.00027 2.81445 R21 2.06538 -0.00001 0.00000 -0.00001 -0.00001 2.06537 R22 2.81369 0.00015 0.00000 0.00086 0.00086 2.81455 R23 2.30660 -0.00007 0.00000 -0.00002 -0.00002 2.30658 R24 2.30646 0.00014 0.00000 0.00013 0.00013 2.30659 R25 2.66263 -0.00006 0.00000 -0.00025 -0.00025 2.66239 R26 2.66259 0.00007 0.00000 0.00009 0.00009 2.66267 A1 2.10042 -0.00008 0.00000 -0.00036 -0.00036 2.10006 A2 2.10722 -0.00008 0.00000 0.00001 0.00001 2.10723 A3 2.06284 0.00016 0.00000 0.00047 0.00047 2.06331 A4 2.10019 -0.00001 0.00000 -0.00011 -0.00011 2.10009 A5 2.06308 0.00003 0.00000 0.00031 0.00031 2.06338 A6 2.10722 -0.00001 0.00000 -0.00011 -0.00011 2.10712 A7 2.09341 0.00003 0.00000 0.00060 0.00060 2.09401 A8 2.09307 -0.00003 0.00000 -0.00063 -0.00062 2.09245 A9 1.69088 -0.00009 0.00000 -0.00162 -0.00162 1.68926 A10 2.02914 -0.00002 0.00000 0.00015 0.00015 2.02929 A11 1.71124 -0.00002 0.00000 -0.00044 -0.00044 1.71080 A12 1.65373 0.00014 0.00000 0.00178 0.00178 1.65551 A13 2.09403 0.00005 0.00000 -0.00035 -0.00035 2.09368 A14 2.09410 -0.00011 0.00000 -0.00147 -0.00147 2.09263 A15 1.68957 -0.00009 0.00000 -0.00013 -0.00013 1.68944 A16 2.02822 0.00006 0.00000 0.00115 0.00115 2.02937 A17 1.71152 -0.00003 0.00000 0.00022 0.00022 1.71174 A18 1.65289 0.00013 0.00000 0.00167 0.00167 1.65457 A19 1.87540 0.00001 0.00000 0.00010 0.00010 1.87550 A20 1.92185 -0.00007 0.00000 -0.00065 -0.00066 1.92119 A21 1.98169 0.00004 0.00000 0.00026 0.00026 1.98195 A22 1.85780 0.00004 0.00000 -0.00014 -0.00014 1.85767 A23 1.90470 -0.00007 0.00000 -0.00146 -0.00146 1.90324 A24 1.91776 0.00005 0.00000 0.00179 0.00179 1.91955 A25 1.74501 -0.00002 0.00000 -0.00230 -0.00230 1.74271 A26 1.98205 -0.00009 0.00000 0.00002 0.00002 1.98207 A27 1.92091 0.00003 0.00000 0.00046 0.00046 1.92137 A28 1.87565 0.00008 0.00000 -0.00006 -0.00006 1.87560 A29 1.91877 0.00003 0.00000 -0.00004 -0.00004 1.91872 A30 1.90430 -0.00003 0.00000 -0.00055 -0.00055 1.90375 A31 1.85745 -0.00001 0.00000 0.00017 0.00017 1.85763 A32 1.54847 -0.00002 0.00000 -0.00213 -0.00213 1.54634 A33 1.87848 -0.00004 0.00000 -0.00056 -0.00057 1.87792 A34 1.74469 0.00004 0.00000 0.00078 0.00078 1.74546 A35 2.20136 0.00002 0.00000 0.00070 0.00069 2.20205 A36 2.10275 0.00001 0.00000 0.00023 0.00023 2.10298 A37 1.86742 -0.00002 0.00000 0.00015 0.00015 1.86757 A38 1.82593 0.00002 0.00000 0.00052 0.00052 1.82645 A39 1.87664 -0.00005 0.00000 0.00065 0.00065 1.87729 A40 1.54572 0.00003 0.00000 0.00113 0.00113 1.54685 A41 1.74823 0.00000 0.00000 -0.00158 -0.00158 1.74666 A42 2.20175 0.00002 0.00000 -0.00003 -0.00003 2.20172 A43 1.86752 0.00000 0.00000 -0.00013 -0.00013 1.86740 A44 2.10302 -0.00001 0.00000 -0.00005 -0.00005 2.10298 A45 1.88419 0.00005 0.00000 0.00019 0.00019 1.88438 A46 2.35199 0.00000 0.00000 -0.00012 -0.00012 2.35186 A47 1.90272 0.00002 0.00000 -0.00002 -0.00002 1.90270 A48 2.02845 -0.00001 0.00000 0.00014 0.00014 2.02858 A49 2.35235 -0.00004 0.00000 -0.00052 -0.00051 2.35184 A50 1.90289 -0.00005 0.00000 -0.00020 -0.00020 1.90269 A51 2.02791 0.00009 0.00000 0.00072 0.00072 2.02862 D1 0.00115 0.00000 0.00000 -0.00040 -0.00040 0.00075 D2 -2.97119 -0.00004 0.00000 -0.00102 -0.00102 -2.97221 D3 2.97345 0.00002 0.00000 0.00034 0.00034 2.97379 D4 0.00111 -0.00002 0.00000 -0.00028 -0.00028 0.00083 D5 0.01673 0.00003 0.00000 0.00213 0.00213 0.01886 D6 -2.72400 0.00007 0.00000 0.00174 0.00174 -2.72226 D7 1.82189 -0.00004 0.00000 0.00076 0.00076 1.82265 D8 -2.95488 0.00001 0.00000 0.00143 0.00143 -2.95346 D9 0.58757 0.00004 0.00000 0.00103 0.00103 0.58861 D10 -1.14972 -0.00007 0.00000 0.00006 0.00006 -1.14966 D11 2.95301 0.00001 0.00000 0.00089 0.00089 2.95390 D12 -0.58757 0.00002 0.00000 -0.00077 -0.00077 -0.58833 D13 1.14817 0.00009 0.00000 0.00080 0.00080 1.14897 D14 -0.01861 -0.00003 0.00000 0.00027 0.00027 -0.01835 D15 2.72400 -0.00002 0.00000 -0.00139 -0.00139 2.72260 D16 -1.82345 0.00005 0.00000 0.00017 0.00017 -1.82327 D17 1.54336 -0.00002 0.00000 -0.00176 -0.00176 1.54160 D18 -2.72326 -0.00001 0.00000 -0.00221 -0.00221 -2.72547 D19 -0.56462 0.00003 0.00000 -0.00016 -0.00016 -0.56478 D20 -1.21163 0.00000 0.00000 -0.00225 -0.00225 -1.21388 D21 0.80493 0.00001 0.00000 -0.00269 -0.00269 0.80224 D22 2.96357 0.00005 0.00000 -0.00065 -0.00065 2.96292 D23 -2.98138 -0.00005 0.00000 -0.00271 -0.00271 -2.98409 D24 -0.96482 -0.00003 0.00000 -0.00315 -0.00316 -0.96798 D25 1.19382 0.00000 0.00000 -0.00111 -0.00111 1.19271 D26 -3.05315 -0.00001 0.00000 0.00193 0.00193 -3.05122 D27 1.00102 -0.00002 0.00000 0.00212 0.00212 1.00314 D28 -0.94579 0.00000 0.00000 0.00182 0.00182 -0.94397 D29 -0.92985 0.00000 0.00000 0.00206 0.00206 -0.92779 D30 3.12432 -0.00001 0.00000 0.00226 0.00226 3.12658 D31 1.17751 0.00001 0.00000 0.00195 0.00195 1.17946 D32 1.11912 0.00001 0.00000 0.00250 0.00250 1.12162 D33 -1.10989 0.00000 0.00000 0.00270 0.00270 -1.10720 D34 -3.05670 0.00002 0.00000 0.00239 0.00239 -3.05431 D35 0.55953 -0.00003 0.00000 0.00136 0.00136 0.56089 D36 2.71904 -0.00004 0.00000 0.00166 0.00166 2.72070 D37 -1.54835 0.00001 0.00000 0.00208 0.00208 -1.54627 D38 -2.96653 -0.00002 0.00000 -0.00055 -0.00055 -2.96708 D39 -0.80702 -0.00003 0.00000 -0.00024 -0.00024 -0.80726 D40 1.20878 0.00002 0.00000 0.00018 0.00018 1.20895 D41 -1.19707 0.00002 0.00000 0.00078 0.00078 -1.19628 D42 0.96244 0.00001 0.00000 0.00109 0.00109 0.96353 D43 2.97824 0.00006 0.00000 0.00151 0.00151 2.97974 D44 -1.00624 0.00007 0.00000 0.00221 0.00221 -1.00403 D45 3.04895 0.00005 0.00000 0.00167 0.00167 3.05063 D46 0.94156 0.00006 0.00000 0.00162 0.00162 0.94319 D47 -3.12993 0.00005 0.00000 0.00255 0.00255 -3.12738 D48 0.92526 0.00003 0.00000 0.00202 0.00202 0.92728 D49 -1.18214 0.00004 0.00000 0.00197 0.00197 -1.18017 D50 1.10535 -0.00003 0.00000 0.00100 0.00100 1.10635 D51 -1.12265 -0.00005 0.00000 0.00047 0.00047 -1.12218 D52 3.05314 -0.00005 0.00000 0.00042 0.00042 3.05356 D53 0.59084 0.00001 0.00000 0.00125 0.00125 0.59208 D54 2.61846 0.00000 0.00000 0.00097 0.00096 2.61943 D55 -1.60453 -0.00003 0.00000 0.00010 0.00010 -1.60443 D56 0.00365 -0.00003 0.00000 -0.00104 -0.00104 0.00261 D57 -2.15702 -0.00002 0.00000 -0.00162 -0.00162 -2.15865 D58 2.09533 -0.00001 0.00000 -0.00149 -0.00149 2.09384 D59 -2.08775 -0.00003 0.00000 -0.00032 -0.00032 -2.08808 D60 2.03476 -0.00002 0.00000 -0.00090 -0.00090 2.03386 D61 0.00393 0.00000 0.00000 -0.00077 -0.00077 0.00316 D62 2.16452 -0.00006 0.00000 -0.00034 -0.00033 2.16419 D63 0.00385 -0.00005 0.00000 -0.00091 -0.00091 0.00293 D64 -2.02698 -0.00004 0.00000 -0.00078 -0.00078 -2.02776 D65 0.34879 -0.00008 0.00000 0.00023 0.00023 0.34902 D66 1.26145 0.00003 0.00000 -0.00198 -0.00198 1.25947 D67 -2.43586 0.00006 0.00000 0.00055 0.00055 -2.43531 D68 0.00302 -0.00002 0.00000 -0.00239 -0.00239 0.00063 D69 1.77325 -0.00001 0.00000 -0.00038 -0.00038 1.77287 D70 -1.86211 0.00000 0.00000 -0.00082 -0.00082 -1.86293 D71 -1.77216 0.00003 0.00000 0.00056 0.00056 -1.77160 D72 -0.00193 0.00004 0.00000 0.00257 0.00257 0.00064 D73 2.64589 0.00005 0.00000 0.00213 0.00213 2.64802 D74 1.86487 0.00000 0.00000 -0.00168 -0.00168 1.86318 D75 -2.64809 0.00001 0.00000 0.00033 0.00033 -2.64776 D76 -0.00026 0.00002 0.00000 -0.00012 -0.00012 -0.00038 D77 -1.19959 -0.00004 0.00000 -0.00246 -0.00246 -1.20205 D78 1.95101 -0.00006 0.00000 -0.00122 -0.00122 1.94979 D79 0.44836 -0.00004 0.00000 -0.00445 -0.00445 0.44391 D80 -2.68422 -0.00006 0.00000 -0.00321 -0.00321 -2.68743 D81 3.12816 -0.00001 0.00000 -0.00220 -0.00220 3.12596 D82 -0.00443 -0.00002 0.00000 -0.00096 -0.00096 -0.00539 D83 1.20198 0.00003 0.00000 0.00127 0.00127 1.20325 D84 -1.95001 0.00004 0.00000 0.00112 0.00112 -1.94889 D85 -3.12632 -0.00002 0.00000 0.00131 0.00131 -3.12502 D86 0.00487 -0.00002 0.00000 0.00116 0.00116 0.00603 D87 -0.44493 0.00000 0.00000 0.00090 0.00090 -0.44403 D88 2.68626 0.00001 0.00000 0.00075 0.00075 2.68701 D89 0.00748 0.00001 0.00000 0.00169 0.00169 0.00916 D90 -3.12698 0.00000 0.00000 0.00267 0.00267 -3.12432 D91 -0.00764 0.00000 0.00000 -0.00176 -0.00176 -0.00940 D92 3.12572 0.00001 0.00000 -0.00188 -0.00188 3.12384 Item Value Threshold Converged? Maximum Force 0.000533 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.006099 0.001800 NO RMS Displacement 0.001848 0.001200 NO Predicted change in Energy=-3.267069D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.628868 0.149737 0.069771 2 1 0 -2.128387 0.743659 -0.710698 3 6 0 -1.584700 -1.243538 -0.023983 4 1 0 -2.048462 -1.757950 -0.879381 5 6 0 -1.213204 0.743311 1.259340 6 1 0 -1.399524 1.815639 1.434343 7 6 0 -1.128321 -1.963790 1.077598 8 1 0 -1.245808 -3.059514 1.105997 9 6 0 -0.110841 0.127558 2.050986 10 1 0 0.858991 0.551169 1.666028 11 1 0 -0.188584 0.438722 3.126621 12 6 0 -0.064347 -1.391393 1.950667 13 1 0 -0.121804 -1.844578 2.975954 14 1 0 0.929025 -1.701599 1.520443 15 6 0 -2.795255 -0.045023 2.504743 16 1 0 -2.409294 0.557915 3.330298 17 6 0 -2.751832 -1.449576 2.410077 18 1 0 -2.326435 -2.132754 3.149559 19 8 0 -4.494168 1.490469 1.492985 20 8 0 -4.358413 -2.936895 1.195726 21 8 0 -4.628801 -0.718297 1.179861 22 6 0 -3.984167 0.407167 1.730048 23 6 0 -3.914302 -1.865880 1.577222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100634 0.000000 3 C 1.397124 2.171665 0.000000 4 H 2.171685 2.508563 1.100636 0.000000 5 C 1.392904 2.172237 2.394263 3.395304 0.000000 6 H 2.165615 2.506309 3.394050 4.306388 1.102375 7 C 2.394422 3.395352 1.393027 2.172279 2.714522 8 H 3.394082 4.306211 2.165518 2.506002 3.806055 9 C 2.496019 3.475194 2.890962 3.987050 1.490322 10 H 2.983056 3.822343 3.471129 4.501602 2.120449 11 H 3.391499 4.310551 3.834768 4.932805 2.151595 12 C 2.891466 3.987678 2.496513 3.475665 2.520866 13 H 3.833332 4.931202 3.391303 4.310815 3.291669 14 H 3.474868 4.506112 2.985613 3.824625 3.261120 15 C 2.706932 3.377246 3.048989 3.865761 2.162264 16 H 3.377383 4.055005 3.895689 4.818177 2.398723 17 C 3.048915 3.864997 2.707267 3.377921 2.915531 18 H 3.896339 4.818149 3.378201 4.055872 3.617176 19 O 3.468868 3.318262 4.270947 4.707634 3.373064 20 O 4.271474 4.706798 3.471114 3.321423 4.841519 21 O 3.314421 3.458844 3.315369 3.461142 3.716036 22 C 2.893134 3.084540 3.399837 3.904331 2.830688 23 C 3.399755 3.903046 2.894514 3.086730 3.768933 6 7 8 9 10 6 H 0.000000 7 C 3.805904 0.000000 8 H 4.888615 1.102371 0.000000 9 C 2.211464 2.521207 3.512632 0.000000 10 H 2.598740 3.258938 4.216734 1.126149 0.000000 11 H 2.495212 3.294490 4.175919 1.122434 1.800941 12 C 3.512029 1.490613 2.211774 1.522970 2.169590 13 H 4.172089 2.151986 2.497238 2.178303 2.901287 14 H 4.219066 2.120738 2.597229 2.169933 2.258553 15 C 2.560447 2.914975 3.666665 2.727959 3.796367 16 H 2.489207 3.615874 4.403068 2.665471 3.667632 17 C 3.666392 2.162337 2.561373 3.096955 4.194595 18 H 4.403515 2.399385 2.490539 3.350333 4.421679 19 O 3.112234 4.840803 5.603922 4.624116 5.437696 20 O 5.603441 3.375556 3.116311 5.306996 6.293574 21 O 4.112642 3.716863 4.114778 4.678279 5.653650 22 C 2.958313 3.768685 4.461606 3.896645 4.845721 23 C 4.460730 2.832119 2.961026 4.320250 5.351106 11 12 13 14 15 11 H 0.000000 12 C 2.178905 0.000000 13 H 2.289239 1.122449 0.000000 14 H 2.899971 1.126103 1.800888 0.000000 15 C 2.723138 3.094765 3.256959 4.193251 0.000000 16 H 2.233214 3.346933 3.336187 4.418750 1.092723 17 C 3.263333 2.727090 2.719061 3.795217 1.408409 18 H 3.344162 2.665333 2.230153 3.665779 2.234771 19 O 4.723663 5.304519 5.695551 6.292938 2.503536 20 O 5.701809 4.625745 4.723476 5.439522 3.538349 21 O 4.984386 4.677761 4.980712 5.654407 2.360191 22 C 4.044486 4.318389 4.641173 5.350728 1.489342 23 C 4.646806 3.897018 4.042270 4.846445 2.329824 16 17 18 19 20 16 H 0.000000 17 C 2.234762 0.000000 18 H 2.698006 1.092945 0.000000 19 O 2.931224 3.538454 4.535532 0.000000 20 O 4.535324 2.503571 2.931389 4.439408 0.000000 21 O 3.343548 2.360342 3.343844 2.234909 2.235070 22 C 2.250278 2.329932 3.348775 1.220591 3.407097 23 C 3.348598 1.489393 2.250508 3.407113 1.220593 21 22 23 21 O 0.000000 22 C 1.408874 0.000000 23 C 1.409026 2.279250 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 0.847717 -0.698292 1.436050 2 1 0 0.351551 -1.254178 2.246116 3 6 0 0.847846 0.698832 1.436443 4 1 0 0.352399 1.254385 2.247178 5 6 0 1.303901 -1.356638 0.296464 6 1 0 1.153545 -2.443603 0.190962 7 6 0 1.303227 1.357883 0.296792 8 1 0 1.153162 2.445012 0.192615 9 6 0 2.402075 -0.760730 -0.515918 10 1 0 3.376738 -1.126892 -0.086769 11 1 0 2.354430 -1.145374 -1.569311 12 6 0 2.400596 0.762239 -0.517406 13 1 0 2.349101 1.143858 -1.571734 14 1 0 3.375684 1.131654 -0.092147 15 6 0 -0.277143 -0.703545 -1.026091 16 1 0 0.142663 -1.347841 -1.802421 17 6 0 -0.278117 0.704863 -1.025562 18 1 0 0.140484 1.350164 -1.802021 19 8 0 -1.947838 -2.220771 0.057652 20 8 0 -1.952006 2.218635 0.058162 21 8 0 -2.155307 -0.001361 0.218874 22 6 0 -1.466442 -1.140199 -0.243121 23 6 0 -1.468418 1.139050 -0.242646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576766 0.8578567 0.6508206 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 468.6004427863 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000283 0.000084 -0.000143 Ang= -0.04 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) = -0.515041811687E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115131 0.000012989 -0.000199376 2 1 -0.000011116 0.000006694 -0.000003209 3 6 -0.000078295 -0.000084812 -0.000082187 4 1 -0.000017030 -0.000002882 0.000005140 5 6 -0.000030451 0.000155221 0.000075252 6 1 0.000002574 0.000004164 -0.000001238 7 6 0.000080001 0.000020166 0.000066657 8 1 -0.000004768 0.000017000 0.000053452 9 6 0.000139043 -0.000031330 0.000080792 10 1 -0.000005104 0.000038783 0.000011205 11 1 0.000004866 -0.000067055 0.000005505 12 6 -0.000020283 -0.000057318 0.000083843 13 1 0.000002036 -0.000014827 -0.000012020 14 1 -0.000004536 -0.000000250 -0.000011213 15 6 -0.000068631 0.000086786 -0.000171345 16 1 0.000055536 0.000052458 0.000132246 17 6 -0.000078605 -0.000109579 -0.000092417 18 1 0.000003334 -0.000001078 -0.000009825 19 8 0.000011612 -0.000056059 -0.000000900 20 8 0.000022182 0.000116844 0.000004176 21 8 -0.000005027 -0.000099310 -0.000018136 22 6 0.000060593 0.000019393 0.000053271 23 6 0.000057199 -0.000005997 0.000030328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199376 RMS 0.000065243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215604 RMS 0.000035956 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 11 18 19 21 22 23 24 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 --- -0.07176 0.00083 0.00208 0.00587 0.00781 Eigenvalues --- 0.00994 0.01168 0.01218 0.01394 0.01630 Eigenvalues --- 0.01857 0.02181 0.02352 0.02482 0.02954 Eigenvalues --- 0.03302 0.03342 0.03711 0.03749 0.03883 Eigenvalues --- 0.03924 0.04133 0.04256 0.04801 0.05241 Eigenvalues --- 0.05377 0.05983 0.06497 0.07017 0.07706 Eigenvalues --- 0.08531 0.08949 0.10535 0.10702 0.10830 Eigenvalues --- 0.12010 0.12466 0.15406 0.15744 0.21213 Eigenvalues --- 0.25417 0.28103 0.28470 0.30207 0.31042 Eigenvalues --- 0.32147 0.33240 0.37293 0.38345 0.38420 Eigenvalues --- 0.39014 0.39590 0.40111 0.40497 0.40948 Eigenvalues --- 0.41743 0.43185 0.44655 0.45441 0.51294 Eigenvalues --- 0.57730 0.96423 0.973241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 D12 1 0.54700 0.50179 -0.16154 -0.15406 0.15239 R2 R3 D73 D35 D19 1 0.15071 -0.14670 0.13059 -0.13024 0.12978 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00195 0.00046 -0.00007 -0.07176 2 R2 -0.04904 0.15071 0.00002 0.00083 3 R3 0.05486 -0.14670 0.00000 0.00208 4 R4 -0.00195 0.00207 -0.00001 0.00587 5 R5 0.05727 -0.15406 0.00000 0.00781 6 R6 -0.00206 0.00257 0.00001 0.00994 7 R7 0.00444 -0.00990 0.00000 0.01168 8 R8 -0.35667 0.50179 0.00000 0.01218 9 R9 -0.00206 -0.00323 0.00004 0.01394 10 R10 0.00145 -0.02396 0.00000 0.01630 11 R11 -0.27772 0.54700 0.00001 0.01857 12 R12 -0.00357 0.00152 -0.00002 0.02181 13 R13 0.00737 -0.00181 0.00002 0.02352 14 R14 0.00934 0.01406 0.00002 0.02482 15 R15 0.20859 0.02258 0.00001 0.02954 16 R16 -0.00333 0.00029 -0.00002 0.03302 17 R17 -0.00357 0.00341 0.00000 0.03342 18 R18 -0.01699 0.00870 0.00001 0.03711 19 R19 0.04893 -0.16154 0.00001 0.03749 20 R20 -0.00026 0.01225 -0.00001 0.03883 21 R21 -0.00146 -0.01054 0.00000 0.03924 22 R22 0.00374 0.00651 -0.00003 0.04133 23 R23 0.00240 -0.00067 0.00001 0.04256 24 R24 0.00240 -0.00345 -0.00004 0.04801 25 R25 0.00632 0.01247 -0.00002 0.05241 26 R26 0.00154 0.00902 0.00004 0.05377 27 A1 0.01098 -0.03813 0.00009 0.05983 28 A2 0.01092 0.02994 0.00000 0.06497 29 A3 -0.02100 0.01049 0.00000 0.07017 30 A4 0.01061 -0.04531 0.00010 0.07706 31 A5 -0.01868 0.02799 0.00006 0.08531 32 A6 0.00965 0.02170 -0.00004 0.08949 33 A7 -0.01334 0.03177 0.00002 0.10535 34 A8 -0.03003 0.02591 -0.00004 0.10702 35 A9 0.05596 -0.04920 0.00001 0.10830 36 A10 -0.00896 -0.01105 -0.00006 0.12010 37 A11 0.00238 -0.01472 -0.00002 0.12466 38 A12 0.07597 -0.05627 -0.00001 0.15406 39 A13 -0.01296 0.01300 0.00010 0.15744 40 A14 -0.03898 0.03978 0.00001 0.21213 41 A15 0.09136 -0.07750 0.00011 0.25417 42 A16 -0.00363 0.00317 0.00000 0.28103 43 A17 0.02991 -0.01442 -0.00005 0.28470 44 A18 0.01957 -0.05065 -0.00013 0.30207 45 A19 0.03083 -0.02094 -0.00002 0.31042 46 A20 -0.01798 -0.01168 -0.00001 0.32147 47 A21 -0.02903 0.02904 0.00011 0.33240 48 A22 -0.00929 0.01640 0.00008 0.37293 49 A23 -0.01083 -0.02246 0.00005 0.38345 50 A24 0.03710 0.00809 0.00004 0.38420 51 A25 -0.07927 0.07903 0.00001 0.39014 52 A26 -0.00966 0.00862 -0.00009 0.39590 53 A27 0.01223 0.00237 0.00000 0.40111 54 A28 -0.00753 -0.00718 0.00000 0.40497 55 A29 0.00144 0.00977 0.00001 0.40948 56 A30 0.00257 -0.01263 0.00000 0.41743 57 A31 0.00133 -0.00230 0.00003 0.43185 58 A32 0.08894 -0.07388 0.00001 0.44655 59 A33 0.02314 -0.00834 -0.00005 0.45441 60 A34 0.04555 -0.02521 0.00022 0.51294 61 A35 -0.05185 0.02709 0.00019 0.57730 62 A36 -0.02850 0.00741 -0.00013 0.96423 63 A37 -0.00076 0.02049 -0.00006 0.97324 64 A38 -0.06967 0.04705 0.000001000.00000 65 A39 -0.00909 -0.00642 0.000001000.00000 66 A40 0.09569 -0.09268 0.000001000.00000 67 A41 0.05674 -0.03604 0.000001000.00000 68 A42 -0.03448 0.03325 0.000001000.00000 69 A43 -0.01426 0.03250 0.000001000.00000 70 A44 -0.02482 0.00294 0.000001000.00000 71 A45 0.00204 -0.01967 0.000001000.00000 72 A46 -0.00689 0.00353 0.000001000.00000 73 A47 0.00291 -0.01456 0.000001000.00000 74 A48 0.00397 0.01109 0.000001000.00000 75 A49 -0.01034 0.01176 0.000001000.00000 76 A50 0.01065 -0.01845 0.000001000.00000 77 A51 -0.00024 0.00666 0.000001000.00000 78 D1 0.05889 -0.01664 0.000001000.00000 79 D2 0.04749 -0.04804 0.000001000.00000 80 D3 0.06586 0.00165 0.000001000.00000 81 D4 0.05447 -0.02975 0.000001000.00000 82 D5 -0.02609 0.02149 0.000001000.00000 83 D6 0.12442 -0.10833 0.000001000.00000 84 D7 0.00804 -0.01826 0.000001000.00000 85 D8 -0.03308 0.00997 0.000001000.00000 86 D9 0.11742 -0.11985 0.000001000.00000 87 D10 0.00104 -0.02978 0.000001000.00000 88 D11 -0.00675 -0.00697 0.000001000.00000 89 D12 -0.16510 0.15239 0.000001000.00000 90 D13 -0.09550 0.05485 0.000001000.00000 91 D14 -0.01827 -0.03177 0.000001000.00000 92 D15 -0.17663 0.12759 0.000001000.00000 93 D16 -0.10703 0.03005 0.000001000.00000 94 D17 -0.17741 0.10517 0.000001000.00000 95 D18 -0.18071 0.10690 0.000001000.00000 96 D19 -0.16705 0.12978 0.000001000.00000 97 D20 -0.03156 -0.02915 0.000001000.00000 98 D21 -0.03486 -0.02742 0.000001000.00000 99 D22 -0.02119 -0.00454 0.000001000.00000 100 D23 -0.07214 0.01885 0.000001000.00000 101 D24 -0.07544 0.02058 0.000001000.00000 102 D25 -0.06178 0.04347 0.000001000.00000 103 D26 0.02001 0.00186 0.000001000.00000 104 D27 0.03661 0.00285 0.000001000.00000 105 D28 0.01144 -0.00662 0.000001000.00000 106 D29 0.02012 0.01965 0.000001000.00000 107 D30 0.03671 0.02064 0.000001000.00000 108 D31 0.01154 0.01118 0.000001000.00000 109 D32 0.02675 -0.00556 0.000001000.00000 110 D33 0.04335 -0.00457 0.000001000.00000 111 D34 0.01818 -0.01403 0.000001000.00000 112 D35 0.10284 -0.13024 0.000001000.00000 113 D36 0.10708 -0.10929 0.000001000.00000 114 D37 0.11088 -0.11477 0.000001000.00000 115 D38 -0.05156 0.02523 0.000001000.00000 116 D39 -0.04733 0.04618 0.000001000.00000 117 D40 -0.04353 0.04071 0.000001000.00000 118 D41 -0.00823 -0.01687 0.000001000.00000 119 D42 -0.00399 0.00409 0.000001000.00000 120 D43 -0.00019 -0.00139 0.000001000.00000 121 D44 0.06417 -0.01696 0.000001000.00000 122 D45 0.06653 -0.01584 0.000001000.00000 123 D46 0.06897 0.00182 0.000001000.00000 124 D47 0.04883 -0.00852 0.000001000.00000 125 D48 0.05119 -0.00739 0.000001000.00000 126 D49 0.05363 0.01026 0.000001000.00000 127 D50 0.04353 0.00096 0.000001000.00000 128 D51 0.04589 0.00209 0.000001000.00000 129 D52 0.04833 0.01974 0.000001000.00000 130 D53 0.00751 0.05860 0.000001000.00000 131 D54 0.02962 0.03702 0.000001000.00000 132 D55 0.03104 0.02395 0.000001000.00000 133 D56 0.05316 -0.00734 0.000001000.00000 134 D57 0.04304 -0.02423 0.000001000.00000 135 D58 0.03914 -0.01972 0.000001000.00000 136 D59 0.04042 0.01614 0.000001000.00000 137 D60 0.03031 -0.00075 0.000001000.00000 138 D61 0.02641 0.00377 0.000001000.00000 139 D62 0.03688 0.00476 0.000001000.00000 140 D63 0.02677 -0.01214 0.000001000.00000 141 D64 0.02287 -0.00762 0.000001000.00000 142 D65 -0.11108 0.03673 0.000001000.00000 143 D66 0.12046 -0.04170 0.000001000.00000 144 D67 -0.06786 0.09175 0.000001000.00000 145 D68 -0.04908 0.00910 0.000001000.00000 146 D69 0.05411 -0.10324 0.000001000.00000 147 D70 -0.10327 0.03867 0.000001000.00000 148 D71 -0.16124 0.10101 0.000001000.00000 149 D72 -0.05805 -0.01133 0.000001000.00000 150 D73 -0.21544 0.13059 0.000001000.00000 151 D74 0.01158 -0.01412 0.000001000.00000 152 D75 0.11476 -0.12647 0.000001000.00000 153 D76 -0.04262 0.01545 0.000001000.00000 154 D77 0.11393 -0.00143 0.000001000.00000 155 D78 0.11417 -0.00851 0.000001000.00000 156 D79 0.24019 -0.10230 0.000001000.00000 157 D80 0.24044 -0.10938 0.000001000.00000 158 D81 0.07062 0.01136 0.000001000.00000 159 D82 0.07087 0.00428 0.000001000.00000 160 D83 -0.01629 -0.01579 0.000001000.00000 161 D84 -0.00711 -0.01916 0.000001000.00000 162 D85 -0.00793 -0.02703 0.000001000.00000 163 D86 0.00125 -0.03040 0.000001000.00000 164 D87 -0.15811 0.11486 0.000001000.00000 165 D88 -0.14894 0.11148 0.000001000.00000 166 D89 -0.06992 -0.02356 0.000001000.00000 167 D90 -0.06965 -0.02914 0.000001000.00000 168 D91 0.04323 0.03326 0.000001000.00000 169 D92 0.05041 0.03065 0.000001000.00000 RFO step: Lambda0=7.735525163D-08 Lambda=-1.38453064D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180962 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07990 0.00001 0.00000 -0.00002 -0.00002 2.07988 R2 2.64018 0.00009 0.00000 0.00023 0.00023 2.64041 R3 2.63221 0.00022 0.00000 0.00047 0.00047 2.63268 R4 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R5 2.63244 0.00012 0.00000 0.00010 0.00010 2.63254 R6 2.08319 0.00000 0.00000 -0.00004 -0.00004 2.08315 R7 2.81630 0.00017 0.00000 0.00064 0.00064 2.81694 R8 4.08609 -0.00003 0.00000 0.00129 0.00129 4.08738 R9 2.08318 -0.00002 0.00000 0.00001 0.00001 2.08319 R10 2.81685 0.00001 0.00000 -0.00012 -0.00012 2.81673 R11 4.08623 -0.00007 0.00000 -0.00089 -0.00089 4.08533 R12 2.12811 0.00001 0.00000 -0.00003 -0.00003 2.12808 R13 2.12109 -0.00001 0.00000 -0.00005 -0.00005 2.12104 R14 2.87800 0.00005 0.00000 -0.00001 -0.00001 2.87799 R15 4.22016 0.00002 0.00000 0.00230 0.00230 4.22246 R16 2.12112 -0.00001 0.00000 -0.00006 -0.00006 2.12106 R17 2.12803 0.00000 0.00000 0.00005 0.00005 2.12807 R18 2.06495 0.00014 0.00000 0.00045 0.00046 2.06540 R19 2.66151 0.00005 0.00000 0.00022 0.00022 2.66172 R20 2.81445 -0.00008 0.00000 -0.00028 -0.00028 2.81417 R21 2.06537 0.00000 0.00000 0.00000 0.00000 2.06536 R22 2.81455 -0.00011 0.00000 -0.00033 -0.00033 2.81422 R23 2.30658 -0.00005 0.00000 -0.00003 -0.00003 2.30655 R24 2.30659 -0.00011 0.00000 -0.00007 -0.00007 2.30651 R25 2.66239 0.00004 0.00000 0.00016 0.00016 2.66255 R26 2.66267 -0.00007 0.00000 -0.00026 -0.00026 2.66241 A1 2.10006 0.00003 0.00000 0.00020 0.00020 2.10026 A2 2.10723 0.00002 0.00000 -0.00001 -0.00001 2.10722 A3 2.06331 -0.00006 0.00000 -0.00019 -0.00019 2.06312 A4 2.10009 0.00000 0.00000 0.00008 0.00008 2.10017 A5 2.06338 0.00000 0.00000 -0.00018 -0.00019 2.06320 A6 2.10712 0.00000 0.00000 0.00004 0.00004 2.10715 A7 2.09401 -0.00001 0.00000 0.00013 0.00013 2.09414 A8 2.09245 0.00002 0.00000 0.00074 0.00074 2.09318 A9 1.68926 -0.00002 0.00000 -0.00126 -0.00126 1.68800 A10 2.02929 0.00000 0.00000 -0.00038 -0.00038 2.02891 A11 1.71080 0.00002 0.00000 0.00001 0.00001 1.71081 A12 1.65551 -0.00002 0.00000 0.00004 0.00003 1.65554 A13 2.09368 -0.00002 0.00000 0.00009 0.00010 2.09377 A14 2.09263 0.00006 0.00000 0.00048 0.00048 2.09311 A15 1.68944 -0.00002 0.00000 -0.00003 -0.00003 1.68941 A16 2.02937 -0.00003 0.00000 -0.00055 -0.00055 2.02882 A17 1.71174 -0.00001 0.00000 -0.00055 -0.00055 1.71119 A18 1.65457 0.00001 0.00000 0.00051 0.00051 1.65508 A19 1.87550 0.00000 0.00000 -0.00025 -0.00025 1.87525 A20 1.92119 0.00002 0.00000 0.00054 0.00054 1.92173 A21 1.98195 -0.00001 0.00000 0.00004 0.00004 1.98199 A22 1.85767 0.00000 0.00000 -0.00009 -0.00009 1.85758 A23 1.90324 0.00003 0.00000 0.00062 0.00062 1.90386 A24 1.91955 -0.00002 0.00000 -0.00085 -0.00085 1.91871 A25 1.74271 0.00001 0.00000 0.00069 0.00069 1.74340 A26 1.98207 0.00001 0.00000 -0.00025 -0.00026 1.98181 A27 1.92137 -0.00001 0.00000 -0.00001 -0.00001 1.92136 A28 1.87560 -0.00001 0.00000 -0.00021 -0.00021 1.87539 A29 1.91872 0.00001 0.00000 0.00037 0.00037 1.91910 A30 1.90375 0.00000 0.00000 0.00000 0.00000 1.90375 A31 1.85763 0.00000 0.00000 0.00010 0.00010 1.85772 A32 1.54634 0.00001 0.00000 -0.00024 -0.00024 1.54610 A33 1.87792 0.00002 0.00000 -0.00058 -0.00058 1.87734 A34 1.74546 -0.00001 0.00000 0.00089 0.00089 1.74636 A35 2.20205 -0.00003 0.00000 0.00004 0.00004 2.20209 A36 2.10298 0.00004 0.00000 0.00006 0.00006 2.10304 A37 1.86757 -0.00002 0.00000 -0.00009 -0.00009 1.86748 A38 1.82645 -0.00002 0.00000 -0.00178 -0.00178 1.82467 A39 1.87729 0.00001 0.00000 0.00040 0.00040 1.87769 A40 1.54685 -0.00001 0.00000 0.00059 0.00059 1.54744 A41 1.74666 -0.00001 0.00000 -0.00137 -0.00137 1.74528 A42 2.20172 -0.00001 0.00000 -0.00017 -0.00017 2.20155 A43 1.86740 0.00001 0.00000 0.00002 0.00002 1.86742 A44 2.10298 0.00001 0.00000 0.00027 0.00027 2.10325 A45 1.88438 0.00000 0.00000 -0.00004 -0.00004 1.88434 A46 2.35186 0.00002 0.00000 0.00019 0.00019 2.35206 A47 1.90270 -0.00001 0.00000 0.00002 0.00002 1.90272 A48 2.02858 -0.00002 0.00000 -0.00021 -0.00021 2.02837 A49 2.35184 0.00003 0.00000 0.00026 0.00026 2.35210 A50 1.90269 0.00002 0.00000 0.00008 0.00008 1.90277 A51 2.02862 -0.00005 0.00000 -0.00034 -0.00034 2.02828 D1 0.00075 0.00000 0.00000 -0.00061 -0.00061 0.00014 D2 -2.97221 0.00000 0.00000 -0.00018 -0.00018 -2.97238 D3 2.97379 -0.00001 0.00000 -0.00065 -0.00065 2.97313 D4 0.00083 -0.00001 0.00000 -0.00022 -0.00022 0.00061 D5 0.01886 0.00000 0.00000 0.00005 0.00005 0.01891 D6 -2.72226 -0.00003 0.00000 -0.00125 -0.00125 -2.72351 D7 1.82265 0.00000 0.00000 -0.00069 -0.00069 1.82197 D8 -2.95346 0.00000 0.00000 0.00007 0.00007 -2.95339 D9 0.58861 -0.00003 0.00000 -0.00123 -0.00123 0.58738 D10 -1.14966 0.00001 0.00000 -0.00067 -0.00067 -1.15033 D11 2.95390 -0.00001 0.00000 -0.00013 -0.00013 2.95377 D12 -0.58833 0.00001 0.00000 -0.00018 -0.00018 -0.58851 D13 1.14897 0.00002 0.00000 0.00051 0.00051 1.14948 D14 -0.01835 -0.00001 0.00000 0.00030 0.00030 -0.01805 D15 2.72260 0.00001 0.00000 0.00025 0.00025 2.72286 D16 -1.82327 0.00002 0.00000 0.00094 0.00094 -1.82233 D17 1.54160 0.00003 0.00000 0.00338 0.00338 1.54498 D18 -2.72547 0.00004 0.00000 0.00342 0.00342 -2.72205 D19 -0.56478 0.00001 0.00000 0.00275 0.00275 -0.56203 D20 -1.21388 0.00001 0.00000 0.00203 0.00203 -1.21185 D21 0.80224 0.00001 0.00000 0.00207 0.00207 0.80431 D22 2.96292 -0.00002 0.00000 0.00140 0.00140 2.96432 D23 -2.98409 0.00000 0.00000 0.00207 0.00207 -2.98202 D24 -0.96798 0.00000 0.00000 0.00212 0.00212 -0.96586 D25 1.19271 -0.00002 0.00000 0.00145 0.00145 1.19415 D26 -3.05122 -0.00001 0.00000 0.00263 0.00263 -3.04859 D27 1.00314 0.00002 0.00000 0.00280 0.00280 1.00595 D28 -0.94397 0.00004 0.00000 0.00272 0.00272 -0.94126 D29 -0.92779 -0.00002 0.00000 0.00247 0.00247 -0.92532 D30 3.12658 0.00001 0.00000 0.00264 0.00264 3.12922 D31 1.17946 0.00003 0.00000 0.00255 0.00256 1.18202 D32 1.12162 -0.00002 0.00000 0.00209 0.00209 1.12371 D33 -1.10720 0.00001 0.00000 0.00226 0.00226 -1.10494 D34 -3.05431 0.00003 0.00000 0.00217 0.00217 -3.05214 D35 0.56089 -0.00001 0.00000 0.00183 0.00183 0.56272 D36 2.72070 0.00000 0.00000 0.00213 0.00213 2.72283 D37 -1.54627 -0.00001 0.00000 0.00213 0.00213 -1.54414 D38 -2.96708 0.00001 0.00000 0.00191 0.00191 -2.96516 D39 -0.80726 0.00002 0.00000 0.00222 0.00222 -0.80505 D40 1.20895 0.00001 0.00000 0.00221 0.00221 1.21117 D41 -1.19628 0.00000 0.00000 0.00146 0.00146 -1.19483 D42 0.96353 0.00001 0.00000 0.00176 0.00176 0.96529 D43 2.97974 0.00000 0.00000 0.00176 0.00176 2.98150 D44 -1.00403 -0.00005 0.00000 0.00175 0.00175 -1.00228 D45 3.05063 -0.00004 0.00000 0.00162 0.00162 3.05224 D46 0.94319 -0.00005 0.00000 0.00133 0.00133 0.94452 D47 -3.12738 -0.00003 0.00000 0.00178 0.00178 -3.12560 D48 0.92728 -0.00001 0.00000 0.00165 0.00165 0.92893 D49 -1.18017 -0.00002 0.00000 0.00136 0.00136 -1.17880 D50 1.10635 0.00001 0.00000 0.00233 0.00233 1.10868 D51 -1.12218 0.00002 0.00000 0.00220 0.00220 -1.11998 D52 3.05356 0.00001 0.00000 0.00192 0.00192 3.05548 D53 0.59208 -0.00003 0.00000 -0.00291 -0.00291 0.58918 D54 2.61943 -0.00002 0.00000 -0.00297 -0.00297 2.61645 D55 -1.60443 -0.00001 0.00000 -0.00273 -0.00273 -1.60716 D56 0.00261 0.00001 0.00000 -0.00284 -0.00284 -0.00023 D57 -2.15865 0.00001 0.00000 -0.00293 -0.00293 -2.16158 D58 2.09384 0.00000 0.00000 -0.00326 -0.00326 2.09058 D59 -2.08808 0.00000 0.00000 -0.00298 -0.00298 -2.09105 D60 2.03386 0.00000 0.00000 -0.00307 -0.00307 2.03078 D61 0.00316 -0.00001 0.00000 -0.00340 -0.00340 -0.00024 D62 2.16419 0.00000 0.00000 -0.00275 -0.00275 2.16143 D63 0.00293 0.00000 0.00000 -0.00285 -0.00285 0.00008 D64 -2.02776 0.00000 0.00000 -0.00318 -0.00318 -2.03094 D65 0.34902 0.00000 0.00000 0.00456 0.00456 0.35358 D66 1.25947 -0.00001 0.00000 -0.00304 -0.00304 1.25643 D67 -2.43531 -0.00003 0.00000 -0.00303 -0.00303 -2.43834 D68 0.00063 0.00002 0.00000 -0.00266 -0.00266 -0.00203 D69 1.77287 0.00001 0.00000 -0.00163 -0.00163 1.77124 D70 -1.86293 0.00002 0.00000 -0.00128 -0.00128 -1.86421 D71 -1.77160 0.00000 0.00000 -0.00189 -0.00189 -1.77349 D72 0.00064 0.00000 0.00000 -0.00086 -0.00086 -0.00021 D73 2.64802 0.00001 0.00000 -0.00051 -0.00051 2.64751 D74 1.86318 0.00000 0.00000 -0.00193 -0.00193 1.86126 D75 -2.64776 -0.00001 0.00000 -0.00090 -0.00090 -2.64866 D76 -0.00038 0.00001 0.00000 -0.00055 -0.00055 -0.00093 D77 -1.20205 0.00000 0.00000 -0.00045 -0.00045 -1.20250 D78 1.94979 0.00000 0.00000 -0.00010 -0.00010 1.94969 D79 0.44391 0.00001 0.00000 -0.00018 -0.00018 0.44373 D80 -2.68743 0.00001 0.00000 0.00017 0.00017 -2.68726 D81 3.12596 -0.00001 0.00000 -0.00015 -0.00015 3.12581 D82 -0.00539 -0.00001 0.00000 0.00021 0.00021 -0.00518 D83 1.20325 -0.00002 0.00000 0.00055 0.00055 1.20380 D84 -1.94889 -0.00001 0.00000 0.00084 0.00084 -1.94805 D85 -3.12502 -0.00001 0.00000 0.00044 0.00044 -3.12458 D86 0.00603 0.00000 0.00000 0.00073 0.00073 0.00676 D87 -0.44403 0.00000 0.00000 0.00062 0.00062 -0.44341 D88 2.68701 0.00000 0.00000 0.00091 0.00091 2.68792 D89 0.00916 0.00001 0.00000 0.00025 0.00025 0.00942 D90 -3.12432 0.00000 0.00000 0.00053 0.00053 -3.12379 D91 -0.00940 0.00000 0.00000 -0.00060 -0.00060 -0.01000 D92 3.12384 0.00000 0.00000 -0.00037 -0.00037 3.12347 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.007119 0.001800 NO RMS Displacement 0.001809 0.001200 NO Predicted change in Energy=-6.534977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629065 0.150668 0.070029 2 1 0 -2.128643 0.745192 -0.709928 3 6 0 -1.586149 -1.242766 -0.023768 4 1 0 -2.051497 -1.756898 -0.878467 5 6 0 -1.211876 0.743749 1.259603 6 1 0 -1.397068 1.816172 1.435094 7 6 0 -1.129252 -1.963201 1.077545 8 1 0 -1.247622 -3.058825 1.106402 9 6 0 -0.110376 0.126637 2.052024 10 1 0 0.859813 0.551290 1.669173 11 1 0 -0.189392 0.435454 3.128215 12 6 0 -0.063907 -1.392179 1.949737 13 1 0 -0.119639 -1.847018 2.974352 14 1 0 0.928679 -1.701747 1.517184 15 6 0 -2.796062 -0.043735 2.504014 16 1 0 -2.411227 0.560562 3.329421 17 6 0 -2.751317 -1.448459 2.410816 18 1 0 -2.325193 -2.130312 3.151101 19 8 0 -4.495692 1.488868 1.489218 20 8 0 -4.356448 -2.938349 1.197831 21 8 0 -4.627929 -0.720303 1.178557 22 6 0 -3.984626 0.406442 1.727898 23 6 0 -3.913015 -1.866681 1.578155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100622 0.000000 3 C 1.397247 2.171887 0.000000 4 H 2.171842 2.508946 1.100631 0.000000 5 C 1.393154 2.172445 2.394445 3.395517 0.000000 6 H 2.165902 2.506656 3.394280 4.306701 1.102354 7 C 2.394440 3.395473 1.393080 2.172344 2.714323 8 H 3.394173 4.306483 2.165630 2.506179 3.805827 9 C 2.497058 3.476262 2.891727 3.987911 1.490658 10 H 2.985343 3.824734 3.473819 4.504878 2.120538 11 H 3.392088 4.311377 3.834364 4.932275 2.152262 12 C 2.891954 3.988146 2.496851 3.475955 2.521172 13 H 3.834607 4.932502 3.391828 4.310964 3.293239 14 H 3.473868 4.504971 2.984888 3.824086 3.260181 15 C 2.706281 3.375986 3.048155 3.863998 2.162946 16 H 3.376896 4.053429 3.895719 4.817296 2.399198 17 C 3.048925 3.865084 2.706867 3.377020 2.915639 18 H 3.896212 4.818164 3.378420 4.056077 3.616278 19 O 3.467337 3.315452 4.268067 4.702660 3.375111 20 O 4.272304 4.708624 3.470139 3.319584 4.842520 21 O 3.313700 3.458393 3.312246 3.455991 3.717450 22 C 2.891819 3.082600 3.397192 3.900021 2.832176 23 C 3.400084 3.903997 2.893049 3.084201 3.769877 6 7 8 9 10 6 H 0.000000 7 C 3.805684 0.000000 8 H 4.888351 1.102377 0.000000 9 C 2.211494 2.520941 3.512079 0.000000 10 H 2.597736 3.260225 4.217929 1.126131 0.000000 11 H 2.496301 3.292738 4.173435 1.122407 1.800848 12 C 3.512221 1.490551 2.211358 1.522966 2.170035 13 H 4.173740 2.151904 2.496009 2.178553 2.900811 14 H 4.218009 2.120547 2.597439 2.169949 2.259208 15 C 2.561060 2.915033 3.666300 2.728779 3.796898 16 H 2.488685 3.617151 4.404061 2.667199 3.668271 17 C 3.666585 2.161866 2.560443 3.095841 4.193959 18 H 4.402367 2.399549 2.490801 3.347716 4.419430 19 O 3.116333 4.839336 5.601608 4.626383 5.439933 20 O 5.605328 3.373452 3.112502 5.305932 6.293578 21 O 4.115578 3.714261 4.111005 4.678519 5.654464 22 C 2.961171 3.767138 4.459318 3.897841 4.846960 23 C 4.462496 2.830064 2.957715 4.319484 5.351146 11 12 13 14 15 11 H 0.000000 12 C 2.178256 0.000000 13 H 2.288715 1.122418 0.000000 14 H 2.900540 1.126127 1.800948 0.000000 15 C 2.722862 3.096804 3.261332 4.194823 0.000000 16 H 2.234432 3.350617 3.342736 4.422354 1.092964 17 C 3.259946 2.727257 2.720689 3.795406 1.408524 18 H 3.338461 2.664869 2.230686 3.666202 2.234780 19 O 4.726543 5.305961 5.699438 6.293220 2.503482 20 O 5.698534 4.624058 4.722031 5.437255 3.538321 21 O 4.983728 4.677224 4.981871 5.652769 2.360152 22 C 4.045434 4.319292 4.644336 5.350648 1.489194 23 C 4.644123 3.896005 4.042209 4.844887 2.329792 16 17 18 19 20 16 H 0.000000 17 C 2.235098 0.000000 18 H 2.698147 1.092944 0.000000 19 O 2.931398 3.538373 4.535569 0.000000 20 O 4.535410 2.503508 2.931585 4.438981 0.000000 21 O 3.343740 2.360158 3.343897 2.234823 2.234682 22 C 2.250382 2.329826 3.348783 1.220575 3.406883 23 C 3.348703 1.489220 2.250520 3.406924 1.220554 21 22 23 21 O 0.000000 22 C 1.408960 0.000000 23 C 1.408887 2.279175 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 0.847038 -0.701145 1.435090 2 1 0 0.350651 -1.258839 2.243760 3 6 0 0.845527 0.696100 1.437283 4 1 0 0.348020 1.250102 2.247812 5 6 0 1.305398 -1.357366 0.294846 6 1 0 1.156525 -2.444326 0.187426 7 6 0 1.301719 1.356952 0.298935 8 1 0 1.150529 2.444014 0.195622 9 6 0 2.402866 -0.758839 -0.517183 10 1 0 3.377877 -1.126449 -0.090113 11 1 0 2.354442 -1.139882 -1.571819 12 6 0 2.400909 0.764124 -0.514748 13 1 0 2.351418 1.148828 -1.568017 14 1 0 3.374903 1.132754 -0.086250 15 6 0 -0.277389 -0.703864 -1.026538 16 1 0 0.141839 -1.348429 -1.803296 17 6 0 -0.277405 0.704660 -1.025658 18 1 0 0.142132 1.349718 -1.801812 19 8 0 -1.948992 -2.219876 0.057377 20 8 0 -1.950775 2.219104 0.057784 21 8 0 -2.154709 -0.000412 0.218911 22 6 0 -1.466642 -1.139733 -0.243343 23 6 0 -1.467443 1.139442 -0.243000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578214 0.8579653 0.6509022 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 468.6135176077 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000419 0.000152 0.000016 Ang= -0.05 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) = -0.515044468395E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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 0.000087108 0.000019341 0.000122750 2 1 0.000001941 -0.000000606 0.000005494 3 6 -0.000030247 0.000044086 0.000015530 4 1 0.000000098 0.000003340 0.000002162 5 6 -0.000032877 -0.000092558 0.000024862 6 1 0.000002915 -0.000001299 -0.000026659 7 6 0.000037411 -0.000068051 0.000018296 8 1 -0.000015480 -0.000005715 0.000002709 9 6 -0.000062743 0.000016416 -0.000066853 10 1 -0.000002237 -0.000010465 -0.000001200 11 1 -0.000052244 0.000028254 -0.000008520 12 6 0.000002710 0.000030146 -0.000062766 13 1 0.000002273 0.000011642 0.000002157 14 1 0.000000380 0.000001354 0.000009030 15 6 0.000099586 0.000036710 -0.000009184 16 1 0.000011810 -0.000044144 -0.000014188 17 6 -0.000017969 0.000033872 0.000022588 18 1 -0.000001195 -0.000001883 -0.000006311 19 8 0.000013383 -0.000006058 -0.000010457 20 8 0.000006081 -0.000055531 -0.000014012 21 8 -0.000041444 0.000055203 -0.000008396 22 6 -0.000030691 0.000023334 0.000018920 23 6 0.000021428 -0.000017388 -0.000015952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122750 RMS 0.000035771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130007 RMS 0.000018760 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 11 18 19 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07177 -0.00017 0.00270 0.00732 0.00787 Eigenvalues --- 0.01020 0.01139 0.01220 0.01379 0.01624 Eigenvalues --- 0.01855 0.02179 0.02353 0.02481 0.02946 Eigenvalues --- 0.03301 0.03344 0.03709 0.03748 0.03885 Eigenvalues --- 0.03924 0.04125 0.04259 0.04809 0.05228 Eigenvalues --- 0.05382 0.06014 0.06482 0.07017 0.07710 Eigenvalues --- 0.08535 0.08929 0.10532 0.10698 0.10829 Eigenvalues --- 0.12022 0.12473 0.15418 0.15764 0.21216 Eigenvalues --- 0.25459 0.28118 0.28489 0.30232 0.31052 Eigenvalues --- 0.32198 0.33281 0.37319 0.38364 0.38429 Eigenvalues --- 0.39060 0.39610 0.40111 0.40502 0.40950 Eigenvalues --- 0.41756 0.43188 0.44663 0.45464 0.51428 Eigenvalues --- 0.57864 0.96457 0.973341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 D12 1 0.54858 0.50042 -0.16140 -0.15399 0.15316 R2 R3 D35 D75 D73 1 0.15085 -0.14729 -0.13203 -0.12844 0.12841 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00194 0.00049 0.00000 -0.07177 2 R2 -0.04908 0.15085 0.00000 -0.00017 3 R3 0.05479 -0.14729 -0.00002 0.00270 4 R4 -0.00194 0.00207 0.00004 0.00732 5 R5 0.05725 -0.15399 0.00001 0.00787 6 R6 -0.00205 0.00264 -0.00002 0.01020 7 R7 0.00448 -0.01074 -0.00002 0.01139 8 R8 -0.35674 0.50042 -0.00002 0.01220 9 R9 -0.00205 -0.00321 -0.00001 0.01379 10 R10 0.00139 -0.02378 0.00000 0.01624 11 R11 -0.27760 0.54858 -0.00001 0.01855 12 R12 -0.00355 0.00155 0.00001 0.02179 13 R13 0.00738 -0.00169 0.00000 0.02353 14 R14 0.00937 0.01418 -0.00001 0.02481 15 R15 0.20860 0.02615 0.00000 0.02946 16 R16 -0.00331 0.00026 0.00000 0.03301 17 R17 -0.00355 0.00334 -0.00001 0.03344 18 R18 -0.01700 0.00864 0.00000 0.03709 19 R19 0.04888 -0.16140 -0.00002 0.03748 20 R20 -0.00027 0.01225 0.00001 0.03885 21 R21 -0.00145 -0.01060 0.00001 0.03924 22 R22 0.00372 0.00641 -0.00002 0.04125 23 R23 0.00239 -0.00079 0.00001 0.04259 24 R24 0.00239 -0.00335 0.00002 0.04809 25 R25 0.00632 0.01268 0.00000 0.05228 26 R26 0.00155 0.00925 -0.00002 0.05382 27 A1 0.01095 -0.03830 -0.00004 0.06014 28 A2 0.01090 0.02999 -0.00003 0.06482 29 A3 -0.02096 0.01050 0.00001 0.07017 30 A4 0.01058 -0.04539 0.00000 0.07710 31 A5 -0.01862 0.02815 -0.00001 0.08535 32 A6 0.00963 0.02167 -0.00004 0.08929 33 A7 -0.01328 0.03166 0.00001 0.10532 34 A8 -0.02994 0.02535 0.00000 0.10698 35 A9 0.05593 -0.04896 0.00000 0.10829 36 A10 -0.00891 -0.01091 -0.00001 0.12022 37 A11 0.00233 -0.01448 0.00002 0.12473 38 A12 0.07599 -0.05576 0.00001 0.15418 39 A13 -0.01294 0.01315 -0.00003 0.15764 40 A14 -0.03901 0.03993 0.00001 0.21216 41 A15 0.09134 -0.07725 -0.00009 0.25459 42 A16 -0.00358 0.00330 -0.00001 0.28118 43 A17 0.02996 -0.01453 0.00006 0.28489 44 A18 0.01950 -0.05194 0.00001 0.30232 45 A19 0.03076 -0.02106 -0.00002 0.31052 46 A20 -0.01792 -0.01211 -0.00002 0.32198 47 A21 -0.02894 0.02965 -0.00005 0.33281 48 A22 -0.00929 0.01663 -0.00005 0.37319 49 A23 -0.01081 -0.02260 0.00000 0.38364 50 A24 0.03699 0.00793 -0.00004 0.38429 51 A25 -0.07935 0.07879 0.00000 0.39060 52 A26 -0.00963 0.00818 0.00004 0.39610 53 A27 0.01224 0.00252 0.00000 0.40111 54 A28 -0.00754 -0.00687 -0.00002 0.40502 55 A29 0.00140 0.00975 -0.00001 0.40950 56 A30 0.00259 -0.01253 -0.00001 0.41756 57 A31 0.00132 -0.00238 -0.00001 0.43188 58 A32 0.08890 -0.07308 -0.00003 0.44663 59 A33 0.02313 -0.00794 0.00005 0.45464 60 A34 0.04554 -0.02490 0.00012 0.51428 61 A35 -0.05174 0.02667 -0.00007 0.57864 62 A36 -0.02858 0.00718 0.00006 0.96457 63 A37 -0.00077 0.02038 0.00000 0.97334 64 A38 -0.06933 0.04516 0.000001000.00000 65 A39 -0.00915 -0.00674 0.000001000.00000 66 A40 0.09575 -0.09312 0.000001000.00000 67 A41 0.05671 -0.03656 0.000001000.00000 68 A42 -0.03450 0.03331 0.000001000.00000 69 A43 -0.01422 0.03268 0.000001000.00000 70 A44 -0.02478 0.00331 0.000001000.00000 71 A45 0.00207 -0.01975 0.000001000.00000 72 A46 -0.00686 0.00363 0.000001000.00000 73 A47 0.00290 -0.01448 0.000001000.00000 74 A48 0.00396 0.01092 0.000001000.00000 75 A49 -0.01030 0.01159 0.000001000.00000 76 A50 0.01061 -0.01849 0.000001000.00000 77 A51 -0.00024 0.00687 0.000001000.00000 78 D1 0.05889 -0.01596 0.000001000.00000 79 D2 0.04751 -0.04756 0.000001000.00000 80 D3 0.06583 0.00164 0.000001000.00000 81 D4 0.05445 -0.02996 0.000001000.00000 82 D5 -0.02607 0.02027 0.000001000.00000 83 D6 0.12449 -0.10863 0.000001000.00000 84 D7 0.00799 -0.01910 0.000001000.00000 85 D8 -0.03303 0.00947 0.000001000.00000 86 D9 0.11753 -0.11943 0.000001000.00000 87 D10 0.00103 -0.02989 0.000001000.00000 88 D11 -0.00674 -0.00753 0.000001000.00000 89 D12 -0.16509 0.15316 0.000001000.00000 90 D13 -0.09554 0.05422 0.000001000.00000 91 D14 -0.01824 -0.03250 0.000001000.00000 92 D15 -0.17659 0.12818 0.000001000.00000 93 D16 -0.10704 0.02924 0.000001000.00000 94 D17 -0.17759 0.10387 0.000001000.00000 95 D18 -0.18089 0.10557 0.000001000.00000 96 D19 -0.16727 0.12837 0.000001000.00000 97 D20 -0.03173 -0.02944 0.000001000.00000 98 D21 -0.03503 -0.02774 0.000001000.00000 99 D22 -0.02141 -0.00494 0.000001000.00000 100 D23 -0.07224 0.01796 0.000001000.00000 101 D24 -0.07554 0.01966 0.000001000.00000 102 D25 -0.06192 0.04246 0.000001000.00000 103 D26 0.01991 0.00341 0.000001000.00000 104 D27 0.03649 0.00439 0.000001000.00000 105 D28 0.01134 -0.00520 0.000001000.00000 106 D29 0.02002 0.02124 0.000001000.00000 107 D30 0.03660 0.02223 0.000001000.00000 108 D31 0.01145 0.01264 0.000001000.00000 109 D32 0.02670 -0.00367 0.000001000.00000 110 D33 0.04328 -0.00269 0.000001000.00000 111 D34 0.01813 -0.01228 0.000001000.00000 112 D35 0.10273 -0.13203 0.000001000.00000 113 D36 0.10693 -0.11131 0.000001000.00000 114 D37 0.11071 -0.11663 0.000001000.00000 115 D38 -0.05162 0.02467 0.000001000.00000 116 D39 -0.04742 0.04539 0.000001000.00000 117 D40 -0.04364 0.04007 0.000001000.00000 118 D41 -0.00829 -0.01816 0.000001000.00000 119 D42 -0.00409 0.00257 0.000001000.00000 120 D43 -0.00030 -0.00276 0.000001000.00000 121 D44 0.06405 -0.01489 0.000001000.00000 122 D45 0.06634 -0.01351 0.000001000.00000 123 D46 0.06886 0.00377 0.000001000.00000 124 D47 0.04876 -0.00670 0.000001000.00000 125 D48 0.05106 -0.00531 0.000001000.00000 126 D49 0.05358 0.01197 0.000001000.00000 127 D50 0.04343 0.00291 0.000001000.00000 128 D51 0.04572 0.00430 0.000001000.00000 129 D52 0.04824 0.02158 0.000001000.00000 130 D53 0.00786 0.05860 0.000001000.00000 131 D54 0.02991 0.03679 0.000001000.00000 132 D55 0.03130 0.02358 0.000001000.00000 133 D56 0.05336 -0.00545 0.000001000.00000 134 D57 0.04324 -0.02221 0.000001000.00000 135 D58 0.03937 -0.01764 0.000001000.00000 136 D59 0.04066 0.01788 0.000001000.00000 137 D60 0.03055 0.00112 0.000001000.00000 138 D61 0.02667 0.00569 0.000001000.00000 139 D62 0.03716 0.00638 0.000001000.00000 140 D63 0.02705 -0.01038 0.000001000.00000 141 D64 0.02317 -0.00581 0.000001000.00000 142 D65 -0.11146 0.03702 0.000001000.00000 143 D66 0.12046 -0.04073 0.000001000.00000 144 D67 -0.06783 0.09090 0.000001000.00000 145 D68 -0.04905 0.00747 0.000001000.00000 146 D69 0.05414 -0.10567 0.000001000.00000 147 D70 -0.10321 0.03768 0.000001000.00000 148 D71 -0.16123 0.09819 0.000001000.00000 149 D72 -0.05804 -0.01495 0.000001000.00000 150 D73 -0.21538 0.12841 0.000001000.00000 151 D74 0.01157 -0.01530 0.000001000.00000 152 D75 0.11476 -0.12844 0.000001000.00000 153 D76 -0.04258 0.01491 0.000001000.00000 154 D77 0.11386 0.00113 0.000001000.00000 155 D78 0.11409 -0.00710 0.000001000.00000 156 D79 0.24006 -0.09867 0.000001000.00000 157 D80 0.24029 -0.10690 0.000001000.00000 158 D81 0.07057 0.01338 0.000001000.00000 159 D82 0.07080 0.00515 0.000001000.00000 160 D83 -0.01620 -0.01522 0.000001000.00000 161 D84 -0.00704 -0.01862 0.000001000.00000 162 D85 -0.00791 -0.02698 0.000001000.00000 163 D86 0.00125 -0.03039 0.000001000.00000 164 D87 -0.15812 0.11619 0.000001000.00000 165 D88 -0.14896 0.11278 0.000001000.00000 166 D89 -0.06986 -0.02442 0.000001000.00000 167 D90 -0.06960 -0.03091 0.000001000.00000 168 D91 0.04318 0.03381 0.000001000.00000 169 D92 0.05034 0.03118 0.000001000.00000 RFO step: Lambda0=7.225817167D-13 Lambda=-1.72005918D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06754809 RMS(Int)= 0.00268545 Iteration 2 RMS(Cart)= 0.00348624 RMS(Int)= 0.00080197 Iteration 3 RMS(Cart)= 0.00000603 RMS(Int)= 0.00080196 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07988 -0.00001 0.00000 0.00054 0.00054 2.08041 R2 2.64041 -0.00002 0.00000 0.00120 0.00189 2.64230 R3 2.63268 -0.00013 0.00000 -0.00513 -0.00490 2.62778 R4 2.07989 0.00000 0.00000 -0.00029 -0.00029 2.07960 R5 2.63254 -0.00001 0.00000 0.00118 0.00160 2.63414 R6 2.08315 -0.00001 0.00000 0.00085 0.00085 2.08400 R7 2.81694 -0.00010 0.00000 -0.00746 -0.00825 2.80869 R8 4.08738 -0.00004 0.00000 -0.04541 -0.04655 4.04083 R9 2.08319 0.00001 0.00000 -0.00107 -0.00107 2.08212 R10 2.81673 -0.00002 0.00000 -0.00381 -0.00378 2.81295 R11 4.08533 -0.00001 0.00000 0.04275 0.04255 4.12789 R12 2.12808 -0.00001 0.00000 -0.00068 -0.00068 2.12740 R13 2.12104 0.00000 0.00000 0.00302 0.00340 2.12444 R14 2.87799 -0.00001 0.00000 -0.00046 -0.00046 2.87753 R15 4.22246 -0.00003 0.00000 -0.02148 -0.02033 4.20214 R16 2.12106 0.00000 0.00000 -0.00041 -0.00041 2.12065 R17 2.12807 0.00000 0.00000 0.00067 0.00067 2.12875 R18 2.06540 -0.00004 0.00000 -0.00170 -0.00160 2.06380 R19 2.66172 0.00000 0.00000 -0.00111 -0.00181 2.65991 R20 2.81417 0.00002 0.00000 0.00624 0.00627 2.82044 R21 2.06536 0.00000 0.00000 -0.00192 -0.00192 2.06345 R22 2.81422 0.00002 0.00000 -0.00265 -0.00266 2.81155 R23 2.30655 -0.00001 0.00000 -0.00048 -0.00048 2.30607 R24 2.30651 0.00005 0.00000 0.00170 0.00170 2.30821 R25 2.66255 0.00001 0.00000 0.00214 0.00213 2.66468 R26 2.66241 0.00007 0.00000 0.01050 0.01046 2.67287 A1 2.10026 -0.00002 0.00000 -0.00389 -0.00352 2.09673 A2 2.10722 -0.00002 0.00000 -0.00272 -0.00233 2.10489 A3 2.06312 0.00004 0.00000 0.00447 0.00359 2.06670 A4 2.10017 0.00000 0.00000 -0.00147 -0.00122 2.09895 A5 2.06320 -0.00001 0.00000 0.00039 -0.00024 2.06296 A6 2.10715 0.00001 0.00000 0.00189 0.00220 2.10935 A7 2.09414 0.00000 0.00000 -0.00262 -0.00246 2.09168 A8 2.09318 -0.00001 0.00000 0.00232 0.00203 2.09521 A9 1.68800 0.00000 0.00000 -0.00269 -0.00180 1.68620 A10 2.02891 0.00001 0.00000 -0.00331 -0.00302 2.02589 A11 1.71081 0.00000 0.00000 0.00567 0.00630 1.71712 A12 1.65554 0.00002 0.00000 0.00666 0.00455 1.66009 A13 2.09377 0.00002 0.00000 0.00452 0.00456 2.09834 A14 2.09311 -0.00004 0.00000 -0.01874 -0.01899 2.07412 A15 1.68941 -0.00002 0.00000 0.00129 0.00186 1.69127 A16 2.02882 0.00002 0.00000 0.01800 0.01843 2.04725 A17 1.71119 0.00000 0.00000 -0.01125 -0.01056 1.70063 A18 1.65508 0.00001 0.00000 -0.00015 -0.00204 1.65303 A19 1.87525 0.00000 0.00000 0.00880 0.00926 1.88451 A20 1.92173 -0.00002 0.00000 -0.01313 -0.01378 1.90795 A21 1.98199 0.00002 0.00000 0.00471 0.00341 1.98540 A22 1.85758 0.00001 0.00000 -0.00059 -0.00016 1.85743 A23 1.90386 -0.00001 0.00000 -0.00495 -0.00461 1.89926 A24 1.91871 0.00000 0.00000 0.00495 0.00579 1.92450 A25 1.74340 0.00000 0.00000 0.04620 0.04264 1.78604 A26 1.98181 -0.00001 0.00000 0.00130 -0.00130 1.98052 A27 1.92136 0.00000 0.00000 0.00695 0.00722 1.92858 A28 1.87539 0.00001 0.00000 -0.00342 -0.00210 1.87329 A29 1.91910 -0.00001 0.00000 -0.00352 -0.00246 1.91664 A30 1.90375 0.00000 0.00000 -0.00093 -0.00046 1.90329 A31 1.85772 0.00000 0.00000 -0.00057 -0.00097 1.85676 A32 1.54610 0.00000 0.00000 0.00406 0.00408 1.55018 A33 1.87734 0.00000 0.00000 -0.00509 -0.00695 1.87038 A34 1.74636 0.00000 0.00000 0.04147 0.04300 1.78936 A35 2.20209 0.00000 0.00000 -0.00251 -0.00288 2.19921 A36 2.10304 -0.00001 0.00000 -0.01319 -0.01325 2.08979 A37 1.86748 0.00000 0.00000 -0.00339 -0.00345 1.86403 A38 1.82467 0.00000 0.00000 -0.07179 -0.07540 1.74927 A39 1.87769 0.00000 0.00000 0.00815 0.00577 1.88346 A40 1.54744 0.00000 0.00000 -0.00418 -0.00350 1.54394 A41 1.74528 -0.00001 0.00000 -0.04700 -0.04538 1.69990 A42 2.20155 0.00000 0.00000 0.00096 0.00077 2.20232 A43 1.86742 0.00001 0.00000 0.00605 0.00623 1.87365 A44 2.10325 0.00000 0.00000 0.01312 0.01236 2.11561 A45 1.88434 -0.00001 0.00000 -0.00198 -0.00215 1.88219 A46 2.35206 0.00000 0.00000 -0.00314 -0.00313 2.34893 A47 1.90272 0.00001 0.00000 0.00184 0.00179 1.90451 A48 2.02837 0.00000 0.00000 0.00137 0.00139 2.02975 A49 2.35210 -0.00002 0.00000 -0.00269 -0.00264 2.34946 A50 1.90277 -0.00001 0.00000 -0.00236 -0.00247 1.90030 A51 2.02828 0.00003 0.00000 0.00505 0.00511 2.03340 D1 0.00014 0.00000 0.00000 -0.02071 -0.02079 -0.02065 D2 -2.97238 0.00000 0.00000 -0.02624 -0.02602 -2.99841 D3 2.97313 0.00000 0.00000 -0.03518 -0.03545 2.93768 D4 0.00061 -0.00001 0.00000 -0.04070 -0.04069 -0.04007 D5 0.01891 0.00000 0.00000 -0.02064 -0.02084 -0.00193 D6 -2.72351 0.00001 0.00000 -0.00958 -0.01044 -2.73396 D7 1.82197 -0.00001 0.00000 -0.01628 -0.01514 1.80683 D8 -2.95339 0.00000 0.00000 -0.00600 -0.00599 -2.95938 D9 0.58738 0.00002 0.00000 0.00506 0.00441 0.59179 D10 -1.15033 -0.00001 0.00000 -0.00163 -0.00028 -1.15062 D11 2.95377 0.00000 0.00000 -0.01781 -0.01806 2.93571 D12 -0.58851 0.00001 0.00000 -0.00300 -0.00250 -0.59102 D13 1.14948 0.00000 0.00000 -0.00648 -0.00788 1.14160 D14 -0.01805 -0.00001 0.00000 -0.02301 -0.02298 -0.04103 D15 2.72286 0.00001 0.00000 -0.00821 -0.00742 2.71543 D16 -1.82233 0.00000 0.00000 -0.01169 -0.01280 -1.83514 D17 1.54498 -0.00001 0.00000 0.08127 0.08154 1.62652 D18 -2.72205 -0.00001 0.00000 0.07859 0.07922 -2.64283 D19 -0.56203 0.00000 0.00000 0.07844 0.07871 -0.48332 D20 -1.21185 0.00001 0.00000 0.09184 0.09149 -1.12036 D21 0.80431 0.00001 0.00000 0.08916 0.08917 0.89347 D22 2.96432 0.00001 0.00000 0.08901 0.08866 3.05298 D23 -2.98202 0.00000 0.00000 0.08258 0.08258 -2.89944 D24 -0.96586 0.00000 0.00000 0.07990 0.08025 -0.88561 D25 1.19415 0.00000 0.00000 0.07975 0.07975 1.27390 D26 -3.04859 0.00000 0.00000 0.08298 0.08195 -2.96665 D27 1.00595 0.00000 0.00000 0.08521 0.08496 1.09091 D28 -0.94126 -0.00001 0.00000 0.07351 0.07319 -0.86807 D29 -0.92532 -0.00001 0.00000 0.08090 0.08039 -0.84493 D30 3.12922 -0.00001 0.00000 0.08313 0.08341 -3.07056 D31 1.18202 -0.00001 0.00000 0.07143 0.07163 1.25365 D32 1.12371 0.00001 0.00000 0.07982 0.07933 1.20304 D33 -1.10494 0.00000 0.00000 0.08205 0.08235 -1.02259 D34 -3.05214 0.00000 0.00000 0.07035 0.07057 -2.98157 D35 0.56272 0.00000 0.00000 0.08608 0.08558 0.64830 D36 2.72283 -0.00002 0.00000 0.08775 0.08696 2.80979 D37 -1.54414 -0.00001 0.00000 0.08881 0.08842 -1.45572 D38 -2.96516 0.00001 0.00000 0.09775 0.09792 -2.86724 D39 -0.80505 0.00000 0.00000 0.09942 0.09930 -0.70575 D40 1.21117 0.00000 0.00000 0.10048 0.10076 1.31192 D41 -1.19483 0.00002 0.00000 0.08830 0.08825 -1.10658 D42 0.96529 0.00001 0.00000 0.08998 0.08963 1.05492 D43 2.98150 0.00001 0.00000 0.09104 0.09108 3.07258 D44 -1.00228 0.00001 0.00000 0.09111 0.09109 -0.91120 D45 3.05224 0.00001 0.00000 0.08993 0.09037 -3.14057 D46 0.94452 0.00002 0.00000 0.08102 0.08125 1.02577 D47 -3.12560 0.00000 0.00000 0.08868 0.08831 -3.03729 D48 0.92893 0.00000 0.00000 0.08749 0.08759 1.01652 D49 -1.17880 0.00001 0.00000 0.07859 0.07848 -1.10033 D50 1.10868 -0.00002 0.00000 0.07217 0.07162 1.18030 D51 -1.11998 -0.00002 0.00000 0.07098 0.07090 -1.04908 D52 3.05548 -0.00002 0.00000 0.06208 0.06178 3.11726 D53 0.58918 0.00001 0.00000 -0.10283 -0.10350 0.48568 D54 2.61645 0.00000 0.00000 -0.09945 -0.09966 2.51679 D55 -1.60716 -0.00001 0.00000 -0.10305 -0.10217 -1.70933 D56 -0.00023 -0.00001 0.00000 -0.11577 -0.11619 -0.11642 D57 -2.16158 0.00000 0.00000 -0.12314 -0.12282 -2.28440 D58 2.09058 0.00001 0.00000 -0.11992 -0.12001 1.97057 D59 -2.09105 -0.00001 0.00000 -0.12653 -0.12693 -2.21798 D60 2.03078 0.00000 0.00000 -0.13389 -0.13357 1.89722 D61 -0.00024 0.00000 0.00000 -0.13068 -0.13075 -0.13099 D62 2.16143 -0.00001 0.00000 -0.12576 -0.12734 2.03409 D63 0.00008 -0.00001 0.00000 -0.13313 -0.13398 -0.13390 D64 -2.03094 0.00000 0.00000 -0.12991 -0.13117 -2.16211 D65 0.35358 -0.00002 0.00000 0.14313 0.14244 0.49603 D66 1.25643 0.00002 0.00000 -0.07600 -0.07560 1.18084 D67 -2.43834 0.00002 0.00000 -0.12159 -0.12018 -2.55852 D68 -0.00203 0.00000 0.00000 -0.10098 -0.10086 -0.10288 D69 1.77124 0.00000 0.00000 -0.09947 -0.10045 1.67080 D70 -1.86421 0.00001 0.00000 -0.05391 -0.05468 -1.91890 D71 -1.77349 0.00000 0.00000 -0.10106 -0.09929 -1.87278 D72 -0.00021 0.00000 0.00000 -0.09954 -0.09889 -0.09910 D73 2.64751 0.00001 0.00000 -0.05399 -0.05312 2.59439 D74 1.86126 0.00000 0.00000 -0.05776 -0.05670 1.80456 D75 -2.64866 0.00000 0.00000 -0.05624 -0.05629 -2.70495 D76 -0.00093 0.00001 0.00000 -0.01069 -0.01053 -0.01146 D77 -1.20250 0.00000 0.00000 0.03865 0.03793 -1.16457 D78 1.94969 -0.00001 0.00000 0.02888 0.02785 1.97754 D79 0.44373 0.00001 0.00000 0.06556 0.06523 0.50895 D80 -2.68726 -0.00001 0.00000 0.05579 0.05515 -2.63211 D81 3.12581 0.00001 0.00000 0.02863 0.02911 -3.12826 D82 -0.00518 -0.00001 0.00000 0.01886 0.01903 0.01385 D83 1.20380 -0.00001 0.00000 0.00631 0.00744 1.21124 D84 -1.94805 -0.00001 0.00000 0.00723 0.00858 -1.93947 D85 -3.12458 -0.00001 0.00000 -0.00173 -0.00237 -3.12694 D86 0.00676 -0.00001 0.00000 -0.00082 -0.00123 0.00553 D87 -0.44341 0.00000 0.00000 0.03675 0.03682 -0.40659 D88 2.68792 0.00000 0.00000 0.03767 0.03796 2.72588 D89 0.00942 0.00000 0.00000 -0.01935 -0.01979 -0.01037 D90 -3.12379 -0.00001 0.00000 -0.02705 -0.02776 3.13164 D91 -0.01000 0.00001 0.00000 0.01269 0.01321 0.00321 D92 3.12347 0.00000 0.00000 0.01337 0.01408 3.13755 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.276607 0.001800 NO RMS Displacement 0.067483 0.001200 NO Predicted change in Energy=-5.227982D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.601760 0.176156 0.084631 2 1 0 -2.075693 0.794803 -0.692969 3 6 0 -1.607424 -1.217618 -0.026976 4 1 0 -2.101936 -1.703527 -0.881610 5 6 0 -1.190662 0.742041 1.286479 6 1 0 -1.337926 1.820444 1.464069 7 6 0 -1.153800 -1.967078 1.057263 8 1 0 -1.320883 -3.055718 1.087753 9 6 0 -0.128297 0.086230 2.092929 10 1 0 0.859492 0.541114 1.801868 11 1 0 -0.282510 0.329788 3.179547 12 6 0 -0.051660 -1.421778 1.896143 13 1 0 -0.026462 -1.934826 2.893880 14 1 0 0.918246 -1.676815 1.383111 15 6 0 -2.811264 0.006700 2.471936 16 1 0 -2.479761 0.654471 3.286319 17 6 0 -2.737548 -1.398766 2.450210 18 1 0 -2.262067 -2.031068 3.202820 19 8 0 -4.520747 1.447731 1.342844 20 8 0 -4.299640 -2.994982 1.323200 21 8 0 -4.633291 -0.780431 1.185358 22 6 0 -4.004689 0.388692 1.661129 23 6 0 -3.887220 -1.891003 1.644273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100908 0.000000 3 C 1.398247 2.170867 0.000000 4 H 2.171867 2.505579 1.100477 0.000000 5 C 1.390563 2.168935 2.395645 3.392908 0.000000 6 H 2.162438 2.499810 3.394946 4.301661 1.102805 7 C 2.395857 3.397232 1.393929 2.174315 2.719048 8 H 3.395608 4.308970 2.168718 2.513335 3.805183 9 C 2.492477 3.472125 2.895139 3.993289 1.486293 10 H 3.023220 3.860554 3.538853 4.583614 2.123471 11 H 3.367867 4.292800 3.798901 4.892614 2.139720 12 C 2.870153 3.964019 2.482029 3.463946 2.520144 13 H 3.850934 4.951334 3.397827 4.314559 3.332374 14 H 3.386737 4.402576 2.928859 3.775073 3.210560 15 C 2.681574 3.343471 3.031954 3.830704 2.138313 16 H 3.354173 4.002212 3.904307 4.803596 2.380925 17 C 3.060451 3.889650 2.728818 3.405570 2.886205 18 H 3.876977 4.816374 3.394384 4.100670 3.537005 19 O 3.423520 3.247944 4.179467 4.552941 3.404503 20 O 4.343815 4.834600 3.497146 3.370304 4.861320 21 O 3.364052 3.542710 3.288885 3.395913 3.765613 22 C 2.881768 3.070461 3.343173 3.803074 2.860762 23 C 3.453833 3.994733 2.905855 3.098785 3.785810 6 7 8 9 10 6 H 0.000000 7 C 3.813753 0.000000 8 H 4.890690 1.101809 0.000000 9 C 2.205938 2.518002 3.507774 0.000000 10 H 2.565042 3.301334 4.266286 1.125773 0.000000 11 H 2.505758 3.246356 4.112842 1.124207 1.801896 12 C 3.514708 1.488551 2.221302 1.522724 2.166110 13 H 4.226860 2.155249 2.488779 2.176364 2.847400 14 H 4.162654 2.117500 2.646188 2.169660 2.257880 15 C 2.544835 2.940116 3.676356 2.710771 3.769488 16 H 2.446196 3.687734 4.465668 2.697491 3.656099 17 C 3.646194 2.184385 2.570742 3.023417 4.137896 18 H 4.325672 2.415733 2.531648 3.204338 4.280529 19 O 3.206861 4.804041 5.530393 4.659391 5.475366 20 O 5.655079 3.320184 2.988665 5.242752 6.272938 21 O 4.207334 3.678505 4.019764 4.676511 5.683066 22 C 3.033211 3.747248 4.404035 3.912076 4.868603 23 C 4.506241 2.796775 2.872692 4.270860 5.335851 11 12 13 14 15 11 H 0.000000 12 C 2.183667 0.000000 13 H 2.296876 1.122200 0.000000 14 H 2.948806 1.126484 1.800408 0.000000 15 C 2.645694 3.160300 3.420918 4.234266 0.000000 16 H 2.223676 3.484117 3.588474 4.539114 1.092118 17 C 3.089829 2.742537 2.798962 3.818487 1.407566 18 H 3.081044 2.639041 2.258902 3.681200 2.233452 19 O 4.752465 5.339753 5.834895 6.272723 2.504746 20 O 5.535111 4.566023 4.674507 5.382146 3.541885 21 O 4.913113 4.680586 5.047232 5.626916 2.365300 22 C 4.020408 4.354247 4.769140 5.345924 1.492511 23 C 4.503656 3.872354 4.058188 4.817322 2.333235 16 17 18 19 20 16 H 0.000000 17 C 2.231886 0.000000 18 H 2.695642 1.091929 0.000000 19 O 2.927794 3.536751 4.545678 0.000000 20 O 4.525958 2.501637 2.934928 4.448255 0.000000 21 O 3.333268 2.361363 3.355138 2.236555 2.243782 22 C 2.244389 2.328798 3.356900 1.220322 3.413274 23 C 3.340164 1.487810 2.256061 3.411651 1.221452 21 22 23 21 O 0.000000 22 C 1.410088 0.000000 23 C 1.414424 2.282782 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 0.875131 -0.805725 1.384063 2 1 0 0.406302 -1.427693 2.162108 3 6 0 0.821995 0.588649 1.473467 4 1 0 0.295203 1.071011 2.310644 5 6 0 1.328013 -1.376020 0.199442 6 1 0 1.219389 -2.461245 0.036146 7 6 0 1.272327 1.336020 0.386418 8 1 0 1.070602 2.418008 0.335497 9 6 0 2.384211 -0.698059 -0.596726 10 1 0 3.380324 -1.115838 -0.279577 11 1 0 2.259449 -0.963021 -1.682116 12 6 0 2.407926 0.814467 -0.422397 13 1 0 2.436116 1.312848 -1.427461 14 1 0 3.358731 1.108931 0.105076 15 6 0 -0.291927 -0.712301 -1.028423 16 1 0 0.076437 -1.361153 -1.825932 17 6 0 -0.264347 0.694994 -1.027532 18 1 0 0.205091 1.331039 -1.780781 19 8 0 -1.975631 -2.191285 0.090282 20 8 0 -1.899387 2.256074 0.043851 21 8 0 -2.163579 0.034125 0.210291 22 6 0 -1.488070 -1.120853 -0.234752 23 6 0 -1.445072 1.161461 -0.251724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2562216 0.8608548 0.6517858 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 468.7399410959 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.015054 -0.000202 0.002749 Ang= -1.75 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) = -0.509872806686E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 -0.002908459 -0.002299381 -0.003788822 2 1 0.000078783 0.000004934 -0.000192098 3 6 0.000515015 -0.000580483 0.000581137 4 1 0.000056738 -0.000037501 -0.000014073 5 6 -0.000162638 0.002937871 -0.000701367 6 1 -0.000171012 0.000149297 0.000042034 7 6 -0.001673815 0.002436985 -0.001597561 8 1 0.000710324 0.000136335 0.000143995 9 6 0.002750582 -0.000372770 0.003325872 10 1 -0.000041951 0.000252138 -0.000145941 11 1 0.001053328 -0.000964386 -0.000179152 12 6 0.000771127 -0.000690656 0.002137706 13 1 -0.000400909 -0.000118998 -0.000028509 14 1 0.000020673 -0.000105142 -0.000012168 15 6 -0.002686707 -0.000637754 0.000379042 16 1 0.001000909 0.000745493 0.000793968 17 6 0.000073435 -0.001159886 -0.002173013 18 1 -0.000578389 -0.000306642 0.000222140 19 8 -0.000488968 -0.000225621 0.000377331 20 8 0.000063473 0.002953447 0.000162116 21 8 0.003486491 -0.002057636 0.001663066 22 6 0.000004385 -0.001915420 -0.000977755 23 6 -0.001472415 0.001855774 -0.000017949 ------------------------------------------------------------------- Cartesian Forces: Max 0.003788822 RMS 0.001382956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004333899 RMS 0.000751495 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 10 18 24 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 --- -0.07078 0.00095 0.00254 0.00710 0.00780 Eigenvalues --- 0.01028 0.01135 0.01208 0.01374 0.01635 Eigenvalues --- 0.01852 0.02183 0.02355 0.02501 0.02958 Eigenvalues --- 0.03299 0.03355 0.03726 0.03761 0.03895 Eigenvalues --- 0.03930 0.04140 0.04271 0.04838 0.05245 Eigenvalues --- 0.05410 0.06025 0.06513 0.07023 0.07712 Eigenvalues --- 0.08565 0.08973 0.10540 0.10731 0.10835 Eigenvalues --- 0.12060 0.12507 0.15469 0.15777 0.21285 Eigenvalues --- 0.25786 0.28148 0.28734 0.30315 0.31177 Eigenvalues --- 0.32320 0.33527 0.37313 0.38475 0.38556 Eigenvalues --- 0.39151 0.39627 0.40112 0.40506 0.40954 Eigenvalues --- 0.41808 0.43248 0.44732 0.45665 0.51635 Eigenvalues --- 0.57914 0.96497 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 R2 1 0.54614 0.49828 -0.16095 -0.15634 0.14983 D12 R3 D73 D35 D19 1 0.14858 -0.14351 0.13961 -0.13049 0.12701 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00196 0.00021 -0.00049 -0.07078 2 R2 -0.04952 0.14983 -0.00070 0.00095 3 R3 0.05479 -0.14351 -0.00031 0.00254 4 R4 -0.00194 0.00209 -0.00064 0.00710 5 R5 0.05673 -0.15634 -0.00022 0.00780 6 R6 -0.00208 0.00237 0.00002 0.01028 7 R7 0.00811 -0.00830 0.00026 0.01135 8 R8 -0.35661 0.49828 0.00036 0.01208 9 R9 -0.00202 -0.00317 0.00088 0.01374 10 R10 -0.00144 -0.01825 0.00021 0.01635 11 R11 -0.27791 0.54614 0.00063 0.01852 12 R12 -0.00354 0.00131 -0.00035 0.02183 13 R13 0.00641 -0.00051 -0.00003 0.02355 14 R14 0.01009 0.01404 0.00053 0.02501 15 R15 0.21013 -0.00181 0.00003 0.02958 16 R16 -0.00332 0.00019 -0.00017 0.03299 17 R17 -0.00359 0.00293 0.00048 0.03355 18 R18 -0.01640 0.00703 -0.00003 0.03726 19 R19 0.04918 -0.16095 0.00052 0.03761 20 R20 0.00002 0.01248 0.00025 0.03895 21 R21 -0.00139 -0.01055 0.00003 0.03930 22 R22 0.00319 0.00588 0.00023 0.04140 23 R23 0.00242 -0.00027 -0.00025 0.04271 24 R24 0.00235 -0.00390 -0.00068 0.04838 25 R25 0.00681 0.00972 -0.00004 0.05245 26 R26 0.00112 0.01201 0.00069 0.05410 27 A1 0.01046 -0.03703 0.00129 0.06025 28 A2 0.01050 0.02933 0.00063 0.06513 29 A3 -0.02008 0.01063 -0.00030 0.07023 30 A4 0.01036 -0.04491 -0.00070 0.07712 31 A5 -0.01837 0.02719 -0.00038 0.08565 32 A6 0.00947 0.02207 0.00096 0.08973 33 A7 -0.01399 0.03246 -0.00026 0.10540 34 A8 -0.02943 0.02501 -0.00032 0.10731 35 A9 0.05441 -0.04369 -0.00011 0.10835 36 A10 -0.00984 -0.00876 0.00008 0.12060 37 A11 0.00203 -0.02050 -0.00066 0.12507 38 A12 0.07734 -0.05885 -0.00031 0.15469 39 A13 -0.01241 0.01234 0.00105 0.15777 40 A14 -0.03874 0.04206 -0.00004 0.21285 41 A15 0.09071 -0.07551 0.00397 0.25786 42 A16 -0.00299 -0.00099 0.00090 0.28148 43 A17 0.03110 -0.01242 -0.00260 0.28734 44 A18 0.02026 -0.05311 0.00062 0.30315 45 A19 0.02802 -0.02015 0.00126 0.31177 46 A20 -0.01544 -0.01099 0.00201 0.32320 47 A21 -0.02544 0.02455 0.00283 0.33527 48 A22 -0.00812 0.01567 0.00111 0.37313 49 A23 -0.00955 -0.02116 0.00008 0.38475 50 A24 0.03149 0.01095 0.00164 0.38556 51 A25 -0.08141 0.08344 0.00043 0.39151 52 A26 -0.01045 0.01138 -0.00129 0.39627 53 A27 0.01313 0.00052 0.00001 0.40112 54 A28 -0.00808 -0.00762 0.00121 0.40506 55 A29 0.00040 0.00852 0.00008 0.40954 56 A30 0.00419 -0.01235 0.00031 0.41808 57 A31 0.00126 -0.00200 0.00034 0.43248 58 A32 0.08949 -0.07819 0.00158 0.44732 59 A33 0.02151 -0.01015 -0.00165 0.45665 60 A34 0.04577 -0.02461 0.00477 0.51635 61 A35 -0.05040 0.02546 0.00010 0.57914 62 A36 -0.03381 0.01447 -0.00345 0.96497 63 A37 -0.00308 0.02272 -0.00061 0.97356 64 A38 -0.05849 0.04831 0.000001000.00000 65 A39 -0.01110 -0.00497 0.000001000.00000 66 A40 0.09780 -0.09318 0.000001000.00000 67 A41 0.05590 -0.03526 0.000001000.00000 68 A42 -0.03366 0.03355 0.000001000.00000 69 A43 -0.01239 0.03041 0.000001000.00000 70 A44 -0.02094 -0.00212 0.000001000.00000 71 A45 0.00188 -0.01939 0.000001000.00000 72 A46 -0.00697 0.00260 0.000001000.00000 73 A47 0.00323 -0.01578 0.000001000.00000 74 A48 0.00374 0.01319 0.000001000.00000 75 A49 -0.00959 0.01242 0.000001000.00000 76 A50 0.00937 -0.01790 0.000001000.00000 77 A51 0.00028 0.00546 0.000001000.00000 78 D1 0.05960 -0.01759 0.000001000.00000 79 D2 0.04880 -0.04949 0.000001000.00000 80 D3 0.06607 0.00351 0.000001000.00000 81 D4 0.05527 -0.02839 0.000001000.00000 82 D5 -0.02464 0.02712 0.000001000.00000 83 D6 0.12534 -0.10600 0.000001000.00000 84 D7 0.00779 -0.01574 0.000001000.00000 85 D8 -0.03112 0.01315 0.000001000.00000 86 D9 0.11886 -0.11997 0.000001000.00000 87 D10 0.00131 -0.02971 0.000001000.00000 88 D11 -0.00647 -0.00652 0.000001000.00000 89 D12 -0.16453 0.14858 0.000001000.00000 90 D13 -0.09683 0.05223 0.000001000.00000 91 D14 -0.01739 -0.03207 0.000001000.00000 92 D15 -0.17546 0.12303 0.000001000.00000 93 D16 -0.10776 0.02668 0.000001000.00000 94 D17 -0.17867 0.10169 0.000001000.00000 95 D18 -0.18120 0.10353 0.000001000.00000 96 D19 -0.17007 0.12701 0.000001000.00000 97 D20 -0.03341 -0.03558 0.000001000.00000 98 D21 -0.03594 -0.03375 0.000001000.00000 99 D22 -0.02481 -0.01027 0.000001000.00000 100 D23 -0.07393 0.01984 0.000001000.00000 101 D24 -0.07646 0.02168 0.000001000.00000 102 D25 -0.06533 0.04515 0.000001000.00000 103 D26 0.01840 0.00162 0.000001000.00000 104 D27 0.03423 0.00579 0.000001000.00000 105 D28 0.01034 -0.00524 0.000001000.00000 106 D29 0.01765 0.01994 0.000001000.00000 107 D30 0.03348 0.02411 0.000001000.00000 108 D31 0.00959 0.01308 0.000001000.00000 109 D32 0.02432 -0.00517 0.000001000.00000 110 D33 0.04016 -0.00099 0.000001000.00000 111 D34 0.01627 -0.01202 0.000001000.00000 112 D35 0.10134 -0.13049 0.000001000.00000 113 D36 0.10427 -0.11041 0.000001000.00000 114 D37 0.10811 -0.11681 0.000001000.00000 115 D38 -0.05390 0.02267 0.000001000.00000 116 D39 -0.05097 0.04275 0.000001000.00000 117 D40 -0.04712 0.03635 0.000001000.00000 118 D41 -0.00802 -0.02043 0.000001000.00000 119 D42 -0.00509 -0.00035 0.000001000.00000 120 D43 -0.00125 -0.00675 0.000001000.00000 121 D44 0.06076 -0.01202 0.000001000.00000 122 D45 0.06133 -0.01080 0.000001000.00000 123 D46 0.06656 0.00566 0.000001000.00000 124 D47 0.04588 -0.00472 0.000001000.00000 125 D48 0.04645 -0.00349 0.000001000.00000 126 D49 0.05167 0.01296 0.000001000.00000 127 D50 0.03992 0.00857 0.000001000.00000 128 D51 0.04049 0.00980 0.000001000.00000 129 D52 0.04572 0.02625 0.000001000.00000 130 D53 0.01734 0.05269 0.000001000.00000 131 D54 0.03808 0.03195 0.000001000.00000 132 D55 0.03871 0.02154 0.000001000.00000 133 D56 0.05734 -0.00559 0.000001000.00000 134 D57 0.04744 -0.02116 0.000001000.00000 135 D58 0.04330 -0.01650 0.000001000.00000 136 D59 0.04507 0.01905 0.000001000.00000 137 D60 0.03517 0.00348 0.000001000.00000 138 D61 0.03104 0.00815 0.000001000.00000 139 D62 0.04267 0.00629 0.000001000.00000 140 D63 0.03277 -0.00928 0.000001000.00000 141 D64 0.02863 -0.00462 0.000001000.00000 142 D65 -0.12279 0.05026 0.000001000.00000 143 D66 0.11712 -0.04738 0.000001000.00000 144 D67 -0.06731 0.09147 0.000001000.00000 145 D68 -0.04891 0.01086 0.000001000.00000 146 D69 0.05584 -0.10089 0.000001000.00000 147 D70 -0.10226 0.04004 0.000001000.00000 148 D71 -0.16102 0.11043 0.000001000.00000 149 D72 -0.05626 -0.00132 0.000001000.00000 150 D73 -0.21437 0.13961 0.000001000.00000 151 D74 0.01071 -0.01147 0.000001000.00000 152 D75 0.11546 -0.12322 0.000001000.00000 153 D76 -0.04264 0.01771 0.000001000.00000 154 D77 0.11220 -0.01317 0.000001000.00000 155 D78 0.11264 -0.01460 0.000001000.00000 156 D79 0.23610 -0.11649 0.000001000.00000 157 D80 0.23654 -0.11792 0.000001000.00000 158 D81 0.07035 0.00006 0.000001000.00000 159 D82 0.07079 -0.00137 0.000001000.00000 160 D83 -0.01433 -0.01457 0.000001000.00000 161 D84 -0.00493 -0.01758 0.000001000.00000 162 D85 -0.00796 -0.02560 0.000001000.00000 163 D86 0.00145 -0.02861 0.000001000.00000 164 D87 -0.16067 0.11733 0.000001000.00000 165 D88 -0.15127 0.11432 0.000001000.00000 166 D89 -0.06982 -0.01619 0.000001000.00000 167 D90 -0.06947 -0.01732 0.000001000.00000 168 D91 0.04300 0.02768 0.000001000.00000 169 D92 0.05041 0.02536 0.000001000.00000 RFO step: Lambda0=3.379569291D-06 Lambda=-7.95454752D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03945542 RMS(Int)= 0.00085105 Iteration 2 RMS(Cart)= 0.00112269 RMS(Int)= 0.00025235 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00025235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08041 0.00010 0.00000 -0.00044 -0.00044 2.07997 R2 2.64230 -0.00074 0.00000 -0.00296 -0.00280 2.63951 R3 2.62778 0.00400 0.00000 0.00523 0.00530 2.63309 R4 2.07960 0.00000 0.00000 0.00026 0.00026 2.07986 R5 2.63414 -0.00044 0.00000 -0.00238 -0.00230 2.63185 R6 2.08400 0.00018 0.00000 -0.00068 -0.00068 2.08332 R7 2.80869 0.00393 0.00000 0.00972 0.00952 2.81821 R8 4.04083 0.00058 0.00000 0.04153 0.04110 4.08193 R9 2.08212 -0.00024 0.00000 0.00090 0.00090 2.08302 R10 2.81295 0.00150 0.00000 0.00375 0.00380 2.81676 R11 4.12789 -0.00033 0.00000 -0.03688 -0.03687 4.09102 R12 2.12740 0.00010 0.00000 0.00012 0.00012 2.12752 R13 2.12444 -0.00056 0.00000 -0.00311 -0.00305 2.12139 R14 2.87753 0.00023 0.00000 0.00022 0.00029 2.87782 R15 4.20214 0.00071 0.00000 0.00827 0.00860 4.21073 R16 2.12065 0.00002 0.00000 -0.00006 -0.00006 2.12059 R17 2.12875 0.00005 0.00000 -0.00042 -0.00042 2.12833 R18 2.06380 0.00151 0.00000 0.00195 0.00205 2.06586 R19 2.65991 -0.00029 0.00000 0.00228 0.00206 2.66197 R20 2.82044 -0.00089 0.00000 -0.00458 -0.00457 2.81587 R21 2.06345 0.00008 0.00000 0.00150 0.00150 2.06495 R22 2.81155 -0.00151 0.00000 0.00136 0.00137 2.81292 R23 2.30607 -0.00009 0.00000 0.00052 0.00052 2.30660 R24 2.30821 -0.00273 0.00000 -0.00178 -0.00178 2.30643 R25 2.66468 -0.00221 0.00000 -0.00402 -0.00403 2.66065 R26 2.67287 -0.00433 0.00000 -0.01184 -0.01185 2.66102 A1 2.09673 0.00045 0.00000 0.00342 0.00350 2.10023 A2 2.10489 0.00065 0.00000 0.00110 0.00119 2.10608 A3 2.06670 -0.00107 0.00000 -0.00226 -0.00253 2.06417 A4 2.09895 -0.00032 0.00000 0.00117 0.00125 2.10020 A5 2.06296 0.00073 0.00000 -0.00024 -0.00046 2.06250 A6 2.10935 -0.00042 0.00000 -0.00160 -0.00148 2.10787 A7 2.09168 0.00005 0.00000 0.00026 0.00027 2.09195 A8 2.09521 0.00034 0.00000 0.00340 0.00326 2.09847 A9 1.68620 -0.00002 0.00000 -0.00473 -0.00445 1.68175 A10 2.02589 -0.00020 0.00000 0.00033 0.00045 2.02635 A11 1.71712 0.00021 0.00000 0.00021 0.00040 1.71752 A12 1.66009 -0.00068 0.00000 -0.00544 -0.00605 1.65404 A13 2.09834 -0.00057 0.00000 -0.00365 -0.00366 2.09468 A14 2.07412 0.00123 0.00000 0.01457 0.01445 2.08857 A15 1.69127 0.00045 0.00000 0.00002 0.00009 1.69136 A16 2.04725 -0.00071 0.00000 -0.01563 -0.01549 2.03177 A17 1.70063 -0.00002 0.00000 0.00691 0.00719 1.70782 A18 1.65303 -0.00030 0.00000 0.00576 0.00518 1.65821 A19 1.88451 0.00018 0.00000 -0.00692 -0.00687 1.87764 A20 1.90795 0.00049 0.00000 0.01293 0.01285 1.92081 A21 1.98540 -0.00080 0.00000 -0.00236 -0.00270 1.98270 A22 1.85743 -0.00015 0.00000 -0.00027 -0.00010 1.85732 A23 1.89926 0.00032 0.00000 0.00597 0.00613 1.90539 A24 1.92450 0.00001 0.00000 -0.00924 -0.00912 1.91537 A25 1.78604 -0.00002 0.00000 -0.02123 -0.02226 1.76379 A26 1.98052 -0.00006 0.00000 0.00039 -0.00037 1.98015 A27 1.92858 -0.00003 0.00000 -0.00499 -0.00494 1.92364 A28 1.87329 -0.00019 0.00000 -0.00061 -0.00019 1.87310 A29 1.91664 0.00028 0.00000 0.00220 0.00252 1.91916 A30 1.90329 -0.00006 0.00000 0.00080 0.00093 1.90422 A31 1.85676 0.00006 0.00000 0.00236 0.00224 1.85900 A32 1.55018 -0.00010 0.00000 -0.00494 -0.00482 1.54536 A33 1.87038 0.00015 0.00000 0.00216 0.00145 1.87184 A34 1.78936 -0.00005 0.00000 -0.02712 -0.02663 1.76273 A35 2.19921 0.00005 0.00000 0.00515 0.00499 2.20420 A36 2.08979 0.00054 0.00000 0.00836 0.00816 2.09795 A37 1.86403 -0.00055 0.00000 0.00187 0.00186 1.86589 A38 1.74927 0.00025 0.00000 0.04655 0.04554 1.79481 A39 1.88346 -0.00002 0.00000 -0.00024 -0.00108 1.88238 A40 1.54394 -0.00003 0.00000 0.00567 0.00598 1.54993 A41 1.69990 0.00048 0.00000 0.02757 0.02808 1.72798 A42 2.20232 0.00021 0.00000 -0.00060 -0.00078 2.20154 A43 1.87365 -0.00057 0.00000 -0.00538 -0.00534 1.86831 A44 2.11561 0.00020 0.00000 -0.00853 -0.00890 2.10671 A45 1.88219 0.00083 0.00000 0.00298 0.00291 1.88510 A46 2.34893 0.00045 0.00000 0.00271 0.00272 2.35164 A47 1.90451 -0.00029 0.00000 -0.00160 -0.00165 1.90286 A48 2.02975 -0.00016 0.00000 -0.00111 -0.00111 2.02865 A49 2.34946 0.00102 0.00000 0.00354 0.00356 2.35302 A50 1.90030 0.00057 0.00000 0.00229 0.00224 1.90255 A51 2.03340 -0.00159 0.00000 -0.00582 -0.00580 2.02760 D1 -0.02065 -0.00002 0.00000 0.01200 0.01196 -0.00869 D2 -2.99841 0.00004 0.00000 0.01670 0.01678 -2.98163 D3 2.93768 0.00022 0.00000 0.02594 0.02581 2.96349 D4 -0.04007 0.00028 0.00000 0.03064 0.03063 -0.00944 D5 -0.00193 0.00015 0.00000 0.01270 0.01264 0.01071 D6 -2.73396 -0.00034 0.00000 0.00157 0.00130 -2.73266 D7 1.80683 0.00040 0.00000 0.01009 0.01043 1.81726 D8 -2.95938 -0.00007 0.00000 -0.00156 -0.00150 -2.96088 D9 0.59179 -0.00056 0.00000 -0.01269 -0.01285 0.57894 D10 -1.15062 0.00018 0.00000 -0.00417 -0.00371 -1.15433 D11 2.93571 0.00010 0.00000 0.01394 0.01382 2.94953 D12 -0.59102 -0.00019 0.00000 -0.00311 -0.00303 -0.59405 D13 1.14160 -0.00001 0.00000 0.00668 0.00619 1.14779 D14 -0.04103 0.00015 0.00000 0.01840 0.01840 -0.02263 D15 2.71543 -0.00014 0.00000 0.00134 0.00154 2.71697 D16 -1.83514 0.00004 0.00000 0.01113 0.01077 -1.82437 D17 1.62652 0.00035 0.00000 -0.03473 -0.03464 1.59188 D18 -2.64283 0.00053 0.00000 -0.03201 -0.03178 -2.67461 D19 -0.48332 0.00033 0.00000 -0.03589 -0.03584 -0.51916 D20 -1.12036 -0.00017 0.00000 -0.04541 -0.04550 -1.16586 D21 0.89347 0.00000 0.00000 -0.04269 -0.04264 0.85084 D22 3.05298 -0.00019 0.00000 -0.04657 -0.04670 3.00629 D23 -2.89944 -0.00001 0.00000 -0.04289 -0.04290 -2.94234 D24 -0.88561 0.00016 0.00000 -0.04016 -0.04004 -0.92564 D25 1.27390 -0.00003 0.00000 -0.04405 -0.04410 1.22981 D26 -2.96665 -0.00041 0.00000 -0.04529 -0.04555 -3.01220 D27 1.09091 -0.00046 0.00000 -0.04941 -0.04939 1.04152 D28 -0.86807 0.00012 0.00000 -0.04076 -0.04081 -0.90888 D29 -0.84493 -0.00031 0.00000 -0.04613 -0.04626 -0.89119 D30 -3.07056 -0.00036 0.00000 -0.05025 -0.05010 -3.12066 D31 1.25365 0.00022 0.00000 -0.04159 -0.04152 1.21213 D32 1.20304 -0.00062 0.00000 -0.04691 -0.04700 1.15603 D33 -1.02259 -0.00067 0.00000 -0.05103 -0.05084 -1.07344 D34 -2.98157 -0.00010 0.00000 -0.04237 -0.04227 -3.02383 D35 0.64830 -0.00003 0.00000 -0.04543 -0.04558 0.60272 D36 2.80979 0.00026 0.00000 -0.04610 -0.04635 2.76344 D37 -1.45572 0.00021 0.00000 -0.04625 -0.04638 -1.50211 D38 -2.86724 -0.00029 0.00000 -0.05961 -0.05955 -2.92679 D39 -0.70575 0.00000 0.00000 -0.06028 -0.06032 -0.76606 D40 1.31192 -0.00005 0.00000 -0.06043 -0.06035 1.25157 D41 -1.10658 -0.00061 0.00000 -0.05147 -0.05151 -1.15808 D42 1.05492 -0.00032 0.00000 -0.05215 -0.05227 1.00264 D43 3.07258 -0.00037 0.00000 -0.05230 -0.05231 3.02028 D44 -0.91120 -0.00061 0.00000 -0.05662 -0.05672 -0.96792 D45 -3.14057 -0.00082 0.00000 -0.05813 -0.05798 3.08463 D46 1.02577 -0.00104 0.00000 -0.05160 -0.05155 0.97421 D47 -3.03729 -0.00012 0.00000 -0.05440 -0.05458 -3.09187 D48 1.01652 -0.00033 0.00000 -0.05591 -0.05584 0.96068 D49 -1.10033 -0.00055 0.00000 -0.04937 -0.04941 -1.14974 D50 1.18030 0.00066 0.00000 -0.04068 -0.04096 1.13933 D51 -1.04908 0.00045 0.00000 -0.04218 -0.04222 -1.09130 D52 3.11726 0.00023 0.00000 -0.03565 -0.03579 3.08147 D53 0.48568 -0.00038 0.00000 0.05506 0.05500 0.54068 D54 2.51679 -0.00001 0.00000 0.05331 0.05336 2.57015 D55 -1.70933 0.00029 0.00000 0.05537 0.05578 -1.65355 D56 -0.11642 0.00031 0.00000 0.06182 0.06161 -0.05481 D57 -2.28440 0.00019 0.00000 0.06640 0.06643 -2.21797 D58 1.97057 -0.00001 0.00000 0.06186 0.06177 2.03234 D59 -2.21798 0.00038 0.00000 0.06793 0.06778 -2.15020 D60 1.89722 0.00026 0.00000 0.07251 0.07260 1.96982 D61 -0.13099 0.00006 0.00000 0.06797 0.06795 -0.06305 D62 2.03409 0.00038 0.00000 0.07000 0.06952 2.10361 D63 -0.13390 0.00025 0.00000 0.07457 0.07434 -0.05956 D64 -2.16211 0.00005 0.00000 0.07003 0.06968 -2.09243 D65 0.49603 0.00022 0.00000 -0.07211 -0.07232 0.42371 D66 1.18084 -0.00054 0.00000 0.03458 0.03447 1.21531 D67 -2.55852 -0.00061 0.00000 0.06765 0.06794 -2.49058 D68 -0.10288 0.00031 0.00000 0.06036 0.06040 -0.04249 D69 1.67080 0.00034 0.00000 0.06740 0.06710 1.73789 D70 -1.91890 0.00001 0.00000 0.03164 0.03143 -1.88747 D71 -1.87278 0.00029 0.00000 0.06276 0.06329 -1.80949 D72 -0.09910 0.00033 0.00000 0.06980 0.06999 -0.02911 D73 2.59439 0.00000 0.00000 0.03404 0.03432 2.62871 D74 1.80456 0.00007 0.00000 0.03142 0.03174 1.83629 D75 -2.70495 0.00011 0.00000 0.03847 0.03843 -2.66652 D76 -0.01146 -0.00023 0.00000 0.00271 0.00277 -0.00869 D77 -1.16457 -0.00026 0.00000 -0.02938 -0.02965 -1.19423 D78 1.97754 0.00003 0.00000 -0.01990 -0.02026 1.95728 D79 0.50895 -0.00026 0.00000 -0.04906 -0.04916 0.45980 D80 -2.63211 0.00003 0.00000 -0.03959 -0.03976 -2.67188 D81 -3.12826 -0.00020 0.00000 -0.02109 -0.02091 3.13401 D82 0.01385 0.00009 0.00000 -0.01161 -0.01152 0.00233 D83 1.21124 0.00008 0.00000 -0.00301 -0.00260 1.20864 D84 -1.93947 0.00029 0.00000 -0.00198 -0.00146 -1.94094 D85 -3.12694 0.00009 0.00000 0.00597 0.00570 -3.12124 D86 0.00553 0.00030 0.00000 0.00700 0.00684 0.01237 D87 -0.40659 -0.00021 0.00000 -0.02524 -0.02518 -0.43177 D88 2.72588 0.00000 0.00000 -0.02421 -0.02404 2.70184 D89 -0.01037 0.00009 0.00000 0.01598 0.01581 0.00544 D90 3.13164 0.00032 0.00000 0.02350 0.02325 -3.12830 D91 0.00321 -0.00024 0.00000 -0.01427 -0.01409 -0.01088 D92 3.13755 -0.00006 0.00000 -0.01340 -0.01315 3.12441 Item Value Threshold Converged? Maximum Force 0.004334 0.000450 NO RMS Force 0.000751 0.000300 NO Maximum Displacement 0.167208 0.001800 NO RMS Displacement 0.039450 0.001200 NO Predicted change in Energy=-4.699014D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.622027 0.160358 0.074938 2 1 0 -2.112734 0.764365 -0.703435 3 6 0 -1.597764 -1.232702 -0.023819 4 1 0 -2.076243 -1.737894 -0.876577 5 6 0 -1.199345 0.744869 1.267065 6 1 0 -1.365510 1.820922 1.439925 7 6 0 -1.141187 -1.961690 1.071518 8 1 0 -1.276216 -3.055272 1.101097 9 6 0 -0.115076 0.110922 2.071144 10 1 0 0.863105 0.552369 1.730858 11 1 0 -0.227698 0.385823 3.153713 12 6 0 -0.056535 -1.404132 1.928512 13 1 0 -0.077044 -1.885384 2.942039 14 1 0 0.924877 -1.692335 1.457094 15 6 0 -2.804006 -0.023262 2.492185 16 1 0 -2.439799 0.601578 3.311956 17 6 0 -2.744365 -1.429063 2.425330 18 1 0 -2.302067 -2.091605 3.173297 19 8 0 -4.510964 1.470577 1.431327 20 8 0 -4.336011 -2.959689 1.246203 21 8 0 -4.625608 -0.746090 1.176940 22 6 0 -3.993423 0.398204 1.699700 23 6 0 -3.901861 -1.876308 1.603195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100673 0.000000 3 C 1.396767 2.171485 0.000000 4 H 2.171418 2.508507 1.100617 0.000000 5 C 1.393370 2.171988 2.394975 3.395330 0.000000 6 H 2.164824 2.503727 3.394276 4.305404 1.102444 7 C 2.393212 3.394957 1.392713 2.172438 2.714237 8 H 3.393062 4.306475 2.165778 2.507334 3.804540 9 C 2.501636 3.480792 2.896991 3.994165 1.491332 10 H 3.011914 3.850499 3.510163 4.547944 2.122701 11 H 3.387306 4.309784 3.820133 4.916353 2.152313 12 C 2.886889 3.982144 2.493265 3.472627 2.522247 13 H 3.846076 4.945167 3.396306 4.312815 3.314110 14 H 3.439412 4.464341 2.961095 3.801950 3.238579 15 C 2.697012 3.363064 3.041060 3.849436 2.160065 16 H 3.367746 4.031977 3.898847 4.811353 2.396005 17 C 3.051269 3.872886 2.711380 3.382950 2.907687 18 H 3.890195 4.818865 3.384569 4.071558 3.591002 19 O 3.449988 3.287469 4.232246 4.642044 3.394179 20 O 4.297937 4.755273 3.477562 3.332495 4.854158 21 O 3.325290 3.483076 3.293396 3.420507 3.737694 22 C 2.884430 3.073454 3.371877 3.856902 2.848547 23 C 3.417780 3.936327 2.893142 3.082419 3.779834 6 7 8 9 10 6 H 0.000000 7 C 3.807125 0.000000 8 H 4.888768 1.102284 0.000000 9 C 2.210458 2.519499 3.509134 0.000000 10 H 2.580813 3.282135 4.241270 1.125837 0.000000 11 H 2.508225 3.268151 4.141709 1.122591 1.800585 12 C 3.514699 1.490563 2.213256 1.522878 2.170876 13 H 4.201571 2.153386 2.489120 2.178334 2.879841 14 H 4.193942 2.118925 2.613263 2.170321 2.262181 15 C 2.564671 2.922459 3.669108 2.725000 3.789284 16 H 2.478991 3.643666 4.428813 2.680429 3.662168 17 C 3.665333 2.164874 2.560002 3.067599 4.173992 18 H 4.380592 2.404578 2.505002 3.293751 4.369159 19 O 3.164917 4.823414 5.572788 4.645628 5.460169 20 O 5.631665 3.351629 3.064725 5.284455 6.292873 21 O 4.157759 3.691881 4.068968 4.677496 5.667345 22 C 2.999589 3.754858 4.434866 3.906671 4.859074 23 C 4.486563 2.812702 2.921655 4.302069 5.349736 11 12 13 14 15 11 H 0.000000 12 C 2.175856 0.000000 13 H 2.286019 1.122168 0.000000 14 H 2.919877 1.126262 1.801714 0.000000 15 C 2.691158 3.126200 3.332595 4.214474 0.000000 16 H 2.228225 3.408334 3.450280 4.474774 1.093205 17 C 3.187156 2.733474 2.754962 3.803962 1.408653 18 H 3.231260 2.657917 2.246493 3.676674 2.234704 19 O 4.742328 5.324761 5.762323 6.289122 2.504133 20 O 5.631099 4.604260 4.708374 5.415496 3.538660 21 O 4.952825 4.676998 5.010289 5.637531 2.360209 22 C 4.036705 4.335880 4.700659 5.349662 1.490093 23 C 4.584846 3.887841 4.052383 4.832452 2.330101 16 17 18 19 20 16 H 0.000000 17 C 2.236598 0.000000 18 H 2.700266 1.092723 0.000000 19 O 2.929445 3.537913 4.539034 0.000000 20 O 4.532723 2.503296 2.933290 4.437583 0.000000 21 O 3.339501 2.358814 3.345847 2.234160 2.233536 22 C 2.248217 2.329289 3.351316 1.220598 3.405652 23 C 3.346253 1.488533 2.251868 3.406199 1.220509 21 22 23 21 O 0.000000 22 C 1.407958 0.000000 23 C 1.408154 2.278399 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 0.853482 -0.742479 1.416817 2 1 0 0.366207 -1.326368 2.212504 3 6 0 0.831196 0.653670 1.451858 4 1 0 0.319177 1.181015 2.271066 5 6 0 1.319344 -1.366236 0.261230 6 1 0 1.191254 -2.453897 0.134855 7 6 0 1.286976 1.346853 0.333193 8 1 0 1.117747 2.432944 0.250749 9 6 0 2.399329 -0.734125 -0.550026 10 1 0 3.383807 -1.127325 -0.170942 11 1 0 2.318109 -1.061373 -1.620784 12 6 0 2.406487 0.786942 -0.476112 13 1 0 2.391733 1.220817 -1.510905 14 1 0 3.368168 1.128300 0.000449 15 6 0 -0.283163 -0.707556 -1.028729 16 1 0 0.117799 -1.356619 -1.811699 17 6 0 -0.269840 0.701030 -1.025451 18 1 0 0.166560 1.343151 -1.794399 19 8 0 -1.963278 -2.207022 0.066486 20 8 0 -1.933751 2.230435 0.051031 21 8 0 -2.153908 0.013936 0.216401 22 6 0 -1.474762 -1.131499 -0.240856 23 6 0 -1.457894 1.146828 -0.247298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586300 0.8585797 0.6512985 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 468.6971436068 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.008965 0.000613 -0.001840 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) = -0.514378799804E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000358325 0.000629985 0.000225941 2 1 0.000023276 0.000021435 -0.000010419 3 6 -0.000219540 -0.000259831 -0.000323514 4 1 0.000004099 -0.000019423 -0.000025522 5 6 0.000116156 -0.000223273 -0.000020197 6 1 -0.000169531 -0.000071790 0.000157757 7 6 0.000267213 -0.000303099 0.000450636 8 1 0.000125941 -0.000040061 -0.000001460 9 6 -0.000298314 0.000078071 -0.000187946 10 1 -0.000006505 -0.000112739 -0.000150899 11 1 -0.000015630 0.000361127 -0.000031421 12 6 -0.000229348 0.000036142 -0.000252851 13 1 -0.000105927 0.000001592 -0.000006003 14 1 0.000038189 -0.000037094 0.000142636 15 6 -0.000059207 0.000047634 0.000194804 16 1 0.000282410 -0.000206348 -0.000086110 17 6 0.000166382 0.000037012 0.000039437 18 1 -0.000095797 -0.000012451 0.000033713 19 8 -0.000000083 -0.000039180 0.000091866 20 8 -0.000043309 -0.000472025 -0.000020031 21 8 -0.000900253 0.000297823 -0.000599289 22 6 0.000334738 0.000686633 0.000230003 23 6 0.000426713 -0.000400140 0.000148869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900253 RMS 0.000254346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000972025 RMS 0.000132144 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 10 17 18 19 21 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07034 0.00031 0.00296 0.00702 0.00748 Eigenvalues --- 0.01035 0.01081 0.01192 0.01461 0.01661 Eigenvalues --- 0.01860 0.02183 0.02357 0.02510 0.02950 Eigenvalues --- 0.03297 0.03358 0.03692 0.03737 0.03891 Eigenvalues --- 0.03928 0.04128 0.04263 0.04839 0.05251 Eigenvalues --- 0.05400 0.06037 0.06518 0.07023 0.07708 Eigenvalues --- 0.08570 0.08957 0.10532 0.10725 0.10833 Eigenvalues --- 0.12052 0.12502 0.15441 0.15788 0.21271 Eigenvalues --- 0.25809 0.28124 0.28676 0.30369 0.31135 Eigenvalues --- 0.32316 0.33447 0.37407 0.38465 0.38543 Eigenvalues --- 0.39175 0.39645 0.40111 0.40535 0.40958 Eigenvalues --- 0.41830 0.43224 0.44734 0.45691 0.51765 Eigenvalues --- 0.58025 0.96560 0.974441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 D12 1 0.54612 0.49854 -0.16062 -0.15555 0.14995 R2 R3 D73 D35 D19 1 0.14971 -0.14300 0.13851 -0.13297 0.12534 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00184 0.00019 0.00009 -0.07034 2 R2 -0.04930 0.14971 0.00040 0.00031 3 R3 0.05451 -0.14300 -0.00016 0.00296 4 R4 -0.00183 0.00211 -0.00006 0.00702 5 R5 0.05682 -0.15555 -0.00001 0.00748 6 R6 -0.00194 0.00227 0.00004 0.01035 7 R7 0.00573 -0.00659 0.00003 0.01081 8 R8 -0.35708 0.49854 0.00000 0.01192 9 R9 -0.00193 -0.00319 -0.00018 0.01461 10 R10 -0.00002 -0.02062 -0.00012 0.01661 11 R11 -0.27672 0.54612 -0.00012 0.01860 12 R12 -0.00334 0.00139 0.00003 0.02183 13 R13 0.00727 -0.00224 0.00006 0.02357 14 R14 0.00958 0.01359 -0.00007 0.02510 15 R15 0.21006 0.02139 0.00000 0.02950 16 R16 -0.00312 0.00013 0.00008 0.03297 17 R17 -0.00337 0.00286 -0.00008 0.03358 18 R18 -0.01683 0.00911 -0.00006 0.03692 19 R19 0.04886 -0.16062 -0.00001 0.03737 20 R20 -0.00032 0.01297 0.00002 0.03891 21 R21 -0.00136 -0.01057 -0.00009 0.03928 22 R22 0.00342 0.00476 0.00003 0.04128 23 R23 0.00226 -0.00024 0.00002 0.04263 24 R24 0.00227 -0.00393 -0.00002 0.04839 25 R25 0.00641 0.01122 -0.00001 0.05251 26 R26 0.00148 0.01213 -0.00009 0.05400 27 A1 0.01062 -0.03648 -0.00012 0.06037 28 A2 0.01065 0.02995 0.00004 0.06518 29 A3 -0.02047 0.00920 0.00002 0.07023 30 A4 0.01037 -0.04501 0.00015 0.07708 31 A5 -0.01837 0.02758 -0.00001 0.08570 32 A6 0.00950 0.02187 -0.00003 0.08957 33 A7 -0.01326 0.03268 0.00002 0.10532 34 A8 -0.02930 0.02489 0.00014 0.10725 35 A9 0.05534 -0.04685 0.00005 0.10833 36 A10 -0.00919 -0.01047 0.00002 0.12052 37 A11 0.00156 -0.02017 0.00006 0.12502 38 A12 0.07666 -0.05514 0.00006 0.15441 39 A13 -0.01299 0.01230 -0.00003 0.15788 40 A14 -0.03917 0.04319 -0.00008 0.21271 41 A15 0.09101 -0.07442 -0.00047 0.25809 42 A16 -0.00355 0.00019 -0.00020 0.28124 43 A17 0.03040 -0.01255 0.00047 0.28676 44 A18 0.01931 -0.05452 -0.00035 0.30369 45 A19 0.02938 -0.02177 -0.00035 0.31135 46 A20 -0.01694 -0.01038 -0.00049 0.32316 47 A21 -0.02726 0.02690 -0.00042 0.33447 48 A22 -0.00897 0.01682 -0.00006 0.37407 49 A23 -0.01029 -0.02149 -0.00014 0.38465 50 A24 0.03481 0.00863 -0.00031 0.38543 51 A25 -0.08097 0.07731 -0.00020 0.39175 52 A26 -0.00959 0.00847 0.00009 0.39645 53 A27 0.01248 0.00086 -0.00001 0.40111 54 A28 -0.00774 -0.00640 -0.00028 0.40535 55 A29 0.00092 0.00972 0.00005 0.40958 56 A30 0.00311 -0.01166 0.00000 0.41830 57 A31 0.00117 -0.00231 -0.00008 0.43224 58 A32 0.08862 -0.07934 -0.00035 0.44734 59 A33 0.02265 -0.01063 0.00014 0.45691 60 A34 0.04560 -0.02227 -0.00051 0.51765 61 A35 -0.05060 0.02657 0.00065 0.58025 62 A36 -0.03031 0.01134 0.00058 0.96560 63 A37 -0.00148 0.02108 0.00011 0.97444 64 A38 -0.06380 0.04824 0.000001000.00000 65 A39 -0.01012 -0.00490 0.000001000.00000 66 A40 0.09673 -0.09080 0.000001000.00000 67 A41 0.05622 -0.03923 0.000001000.00000 68 A42 -0.03450 0.03377 0.000001000.00000 69 A43 -0.01360 0.03246 0.000001000.00000 70 A44 -0.02389 0.00077 0.000001000.00000 71 A45 0.00219 -0.01949 0.000001000.00000 72 A46 -0.00657 0.00213 0.000001000.00000 73 A47 0.00290 -0.01512 0.000001000.00000 74 A48 0.00366 0.01300 0.000001000.00000 75 A49 -0.00980 0.01280 0.000001000.00000 76 A50 0.01010 -0.01856 0.000001000.00000 77 A51 -0.00025 0.00574 0.000001000.00000 78 D1 0.05905 -0.01635 0.000001000.00000 79 D2 0.04821 -0.04815 0.000001000.00000 80 D3 0.06537 0.00439 0.000001000.00000 81 D4 0.05453 -0.02741 0.000001000.00000 82 D5 -0.02525 0.02683 0.000001000.00000 83 D6 0.12514 -0.10583 0.000001000.00000 84 D7 0.00740 -0.01764 0.000001000.00000 85 D8 -0.03157 0.01273 0.000001000.00000 86 D9 0.11882 -0.11993 0.000001000.00000 87 D10 0.00108 -0.03174 0.000001000.00000 88 D11 -0.00688 -0.00691 0.000001000.00000 89 D12 -0.16456 0.14995 0.000001000.00000 90 D13 -0.09609 0.05103 0.000001000.00000 91 D14 -0.01784 -0.03212 0.000001000.00000 92 D15 -0.17552 0.12473 0.000001000.00000 93 D16 -0.10706 0.02582 0.000001000.00000 94 D17 -0.17939 0.10001 0.000001000.00000 95 D18 -0.18261 0.10241 0.000001000.00000 96 D19 -0.16975 0.12534 0.000001000.00000 97 D20 -0.03376 -0.03701 0.000001000.00000 98 D21 -0.03697 -0.03460 0.000001000.00000 99 D22 -0.02411 -0.01167 0.000001000.00000 100 D23 -0.07350 0.01629 0.000001000.00000 101 D24 -0.07671 0.01870 0.000001000.00000 102 D25 -0.06385 0.04163 0.000001000.00000 103 D26 0.01897 0.00569 0.000001000.00000 104 D27 0.03523 0.00913 0.000001000.00000 105 D28 0.01053 -0.00132 0.000001000.00000 106 D29 0.01897 0.02372 0.000001000.00000 107 D30 0.03522 0.02716 0.000001000.00000 108 D31 0.01053 0.01671 0.000001000.00000 109 D32 0.02586 -0.00199 0.000001000.00000 110 D33 0.04212 0.00145 0.000001000.00000 111 D34 0.01742 -0.00900 0.000001000.00000 112 D35 0.10117 -0.13297 0.000001000.00000 113 D36 0.10494 -0.11333 0.000001000.00000 114 D37 0.10854 -0.11919 0.000001000.00000 115 D38 -0.05273 0.02066 0.000001000.00000 116 D39 -0.04896 0.04030 0.000001000.00000 117 D40 -0.04537 0.03444 0.000001000.00000 118 D41 -0.00885 -0.02209 0.000001000.00000 119 D42 -0.00508 -0.00245 0.000001000.00000 120 D43 -0.00149 -0.00831 0.000001000.00000 121 D44 0.06260 -0.01008 0.000001000.00000 122 D45 0.06405 -0.00971 0.000001000.00000 123 D46 0.06767 0.00792 0.000001000.00000 124 D47 0.04757 -0.00233 0.000001000.00000 125 D48 0.04902 -0.00196 0.000001000.00000 126 D49 0.05264 0.01567 0.000001000.00000 127 D50 0.04212 0.01060 0.000001000.00000 128 D51 0.04357 0.01097 0.000001000.00000 129 D52 0.04719 0.02860 0.000001000.00000 130 D53 0.01318 0.05372 0.000001000.00000 131 D54 0.03427 0.03205 0.000001000.00000 132 D55 0.03528 0.02058 0.000001000.00000 133 D56 0.05614 -0.00181 0.000001000.00000 134 D57 0.04606 -0.01658 0.000001000.00000 135 D58 0.04232 -0.01257 0.000001000.00000 136 D59 0.04386 0.02345 0.000001000.00000 137 D60 0.03378 0.00869 0.000001000.00000 138 D61 0.03004 0.01270 0.000001000.00000 139 D62 0.04088 0.01063 0.000001000.00000 140 D63 0.03080 -0.00413 0.000001000.00000 141 D64 0.02706 -0.00012 0.000001000.00000 142 D65 -0.11714 0.04733 0.000001000.00000 143 D66 0.11991 -0.05188 0.000001000.00000 144 D67 -0.06714 0.08799 0.000001000.00000 145 D68 -0.04891 0.00456 0.000001000.00000 146 D69 0.05475 -0.10381 0.000001000.00000 147 D70 -0.10243 0.03713 0.000001000.00000 148 D71 -0.16121 0.10594 0.000001000.00000 149 D72 -0.05755 -0.00243 0.000001000.00000 150 D73 -0.21473 0.13851 0.000001000.00000 151 D74 0.01133 -0.01609 0.000001000.00000 152 D75 0.11499 -0.12446 0.000001000.00000 153 D76 -0.04219 0.01648 0.000001000.00000 154 D77 0.11286 -0.01282 0.000001000.00000 155 D78 0.11300 -0.01437 0.000001000.00000 156 D79 0.23764 -0.11724 0.000001000.00000 157 D80 0.23779 -0.11879 0.000001000.00000 158 D81 0.06997 0.00089 0.000001000.00000 159 D82 0.07012 -0.00066 0.000001000.00000 160 D83 -0.01496 -0.01359 0.000001000.00000 161 D84 -0.00586 -0.01609 0.000001000.00000 162 D85 -0.00779 -0.02483 0.000001000.00000 163 D86 0.00132 -0.02733 0.000001000.00000 164 D87 -0.15843 0.11721 0.000001000.00000 165 D88 -0.14932 0.11471 0.000001000.00000 166 D89 -0.06923 -0.01654 0.000001000.00000 167 D90 -0.06905 -0.01773 0.000001000.00000 168 D91 0.04269 0.02726 0.000001000.00000 169 D92 0.04983 0.02534 0.000001000.00000 RFO step: Lambda0=1.069699922D-07 Lambda=-2.89080814D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05485706 RMS(Int)= 0.00219393 Iteration 2 RMS(Cart)= 0.00268264 RMS(Int)= 0.00069912 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00069910 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07997 0.00001 0.00000 -0.00018 -0.00018 2.07979 R2 2.63951 0.00048 0.00000 0.00575 0.00651 2.64602 R3 2.63309 -0.00025 0.00000 -0.00300 -0.00285 2.63024 R4 2.07986 0.00003 0.00000 -0.00015 -0.00015 2.07971 R5 2.63185 0.00033 0.00000 0.00496 0.00552 2.63737 R6 2.08332 -0.00002 0.00000 -0.00011 -0.00011 2.08320 R7 2.81821 -0.00034 0.00000 -0.00667 -0.00768 2.81053 R8 4.08193 0.00003 0.00000 -0.00604 -0.00650 4.07543 R9 2.08302 0.00002 0.00000 0.00003 0.00003 2.08305 R10 2.81676 -0.00025 0.00000 -0.00316 -0.00315 2.81360 R11 4.09102 0.00007 0.00000 0.00142 0.00097 4.09199 R12 2.12752 0.00000 0.00000 0.00173 0.00173 2.12926 R13 2.12139 0.00004 0.00000 -0.00042 -0.00001 2.12137 R14 2.87782 0.00005 0.00000 0.00122 0.00105 2.87887 R15 4.21073 -0.00021 0.00000 0.05472 0.05569 4.26642 R16 2.12059 0.00000 0.00000 0.00124 0.00124 2.12183 R17 2.12833 -0.00002 0.00000 -0.00031 -0.00031 2.12801 R18 2.06586 -0.00011 0.00000 -0.00093 -0.00108 2.06478 R19 2.66197 0.00016 0.00000 -0.00045 -0.00106 2.66091 R20 2.81587 0.00009 0.00000 -0.00396 -0.00394 2.81193 R21 2.06495 -0.00001 0.00000 0.00041 0.00041 2.06536 R22 2.81292 0.00021 0.00000 0.00184 0.00181 2.81473 R23 2.30660 -0.00005 0.00000 -0.00097 -0.00097 2.30562 R24 2.30643 0.00044 0.00000 0.00100 0.00100 2.30743 R25 2.66065 0.00068 0.00000 0.00861 0.00864 2.66929 R26 2.66102 0.00097 0.00000 0.01011 0.01011 2.67114 A1 2.10023 -0.00001 0.00000 -0.00133 -0.00091 2.09933 A2 2.10608 -0.00003 0.00000 0.00317 0.00358 2.10966 A3 2.06417 0.00004 0.00000 -0.00233 -0.00316 2.06101 A4 2.10020 0.00009 0.00000 -0.00024 -0.00002 2.10018 A5 2.06250 -0.00015 0.00000 0.00175 0.00132 2.06382 A6 2.10787 0.00007 0.00000 -0.00132 -0.00111 2.10676 A7 2.09195 0.00001 0.00000 0.00750 0.00780 2.09975 A8 2.09847 -0.00001 0.00000 -0.01517 -0.01554 2.08293 A9 1.68175 0.00008 0.00000 0.01816 0.01902 1.70077 A10 2.02635 -0.00001 0.00000 0.00362 0.00385 2.03019 A11 1.71752 -0.00007 0.00000 -0.02018 -0.01970 1.69781 A12 1.65404 0.00001 0.00000 0.01157 0.00986 1.66390 A13 2.09468 0.00006 0.00000 0.00105 0.00116 2.09583 A14 2.08857 -0.00010 0.00000 0.00614 0.00574 2.09431 A15 1.69136 0.00000 0.00000 -0.00446 -0.00355 1.68781 A16 2.03177 0.00003 0.00000 -0.00301 -0.00265 2.02912 A17 1.70782 0.00004 0.00000 0.00460 0.00482 1.71263 A18 1.65821 -0.00002 0.00000 -0.01084 -0.01237 1.64584 A19 1.87764 -0.00003 0.00000 -0.00620 -0.00511 1.87253 A20 1.92081 -0.00004 0.00000 0.00149 0.00039 1.92120 A21 1.98270 0.00009 0.00000 0.00015 -0.00161 1.98109 A22 1.85732 0.00000 0.00000 0.00011 0.00024 1.85756 A23 1.90539 -0.00002 0.00000 -0.00753 -0.00766 1.89773 A24 1.91537 -0.00001 0.00000 0.01146 0.01321 1.92859 A25 1.76379 0.00001 0.00000 -0.04940 -0.05227 1.71151 A26 1.98015 0.00008 0.00000 0.00616 0.00401 1.98416 A27 1.92364 -0.00005 0.00000 -0.00540 -0.00505 1.91859 A28 1.87310 0.00001 0.00000 0.00610 0.00706 1.88016 A29 1.91916 -0.00002 0.00000 -0.00014 0.00073 1.91989 A30 1.90422 -0.00002 0.00000 -0.00318 -0.00281 1.90141 A31 1.85900 0.00000 0.00000 -0.00404 -0.00436 1.85463 A32 1.54536 0.00000 0.00000 0.00197 0.00163 1.54699 A33 1.87184 -0.00001 0.00000 0.01314 0.01243 1.88427 A34 1.76273 -0.00003 0.00000 -0.02664 -0.02570 1.73703 A35 2.20420 -0.00005 0.00000 -0.00547 -0.00584 2.19836 A36 2.09795 -0.00008 0.00000 0.00736 0.00794 2.10590 A37 1.86589 0.00014 0.00000 0.00299 0.00293 1.86882 A38 1.79481 0.00004 0.00000 0.05619 0.05264 1.84745 A39 1.88238 0.00003 0.00000 -0.00905 -0.01045 1.87193 A40 1.54993 -0.00001 0.00000 -0.00822 -0.00812 1.54181 A41 1.72798 -0.00002 0.00000 0.02834 0.02947 1.75745 A42 2.20154 -0.00006 0.00000 0.00016 0.00023 2.20177 A43 1.86831 0.00010 0.00000 0.00050 0.00061 1.86892 A44 2.10671 -0.00005 0.00000 -0.00485 -0.00497 2.10174 A45 1.88510 -0.00027 0.00000 -0.00455 -0.00464 1.88046 A46 2.35164 -0.00007 0.00000 0.00085 0.00087 2.35252 A47 1.90286 0.00007 0.00000 0.00131 0.00125 1.90411 A48 2.02865 0.00000 0.00000 -0.00219 -0.00216 2.02649 A49 2.35302 -0.00018 0.00000 -0.00356 -0.00352 2.34950 A50 1.90255 -0.00004 0.00000 -0.00008 -0.00020 1.90235 A51 2.02760 0.00022 0.00000 0.00361 0.00366 2.03125 D1 -0.00869 0.00002 0.00000 0.01433 0.01433 0.00564 D2 -2.98163 0.00000 0.00000 0.01322 0.01319 -2.96844 D3 2.96349 0.00000 0.00000 0.01148 0.01150 2.97499 D4 -0.00944 -0.00002 0.00000 0.01037 0.01036 0.00092 D5 0.01071 0.00002 0.00000 0.01820 0.01797 0.02868 D6 -2.73266 0.00005 0.00000 0.02899 0.02809 -2.70456 D7 1.81726 0.00000 0.00000 0.00749 0.00852 1.82578 D8 -2.96088 0.00004 0.00000 0.02151 0.02127 -2.93961 D9 0.57894 0.00007 0.00000 0.03230 0.03139 0.61033 D10 -1.15433 0.00001 0.00000 0.01080 0.01183 -1.14250 D11 2.94953 0.00005 0.00000 0.00457 0.00473 2.95427 D12 -0.59405 0.00002 0.00000 0.01565 0.01635 -0.57770 D13 1.14779 -0.00002 0.00000 0.00163 0.00094 1.14874 D14 -0.02263 0.00003 0.00000 0.00335 0.00347 -0.01915 D15 2.71697 0.00001 0.00000 0.01443 0.01509 2.73206 D16 -1.82437 -0.00004 0.00000 0.00041 -0.00032 -1.82468 D17 1.59188 -0.00012 0.00000 -0.11421 -0.11398 1.47790 D18 -2.67461 -0.00015 0.00000 -0.11674 -0.11633 -2.79094 D19 -0.51916 -0.00013 0.00000 -0.10048 -0.09983 -0.61899 D20 -1.16586 -0.00010 0.00000 -0.10488 -0.10535 -1.27121 D21 0.85084 -0.00013 0.00000 -0.10741 -0.10770 0.74314 D22 3.00629 -0.00011 0.00000 -0.09114 -0.09120 2.91508 D23 -2.94234 -0.00003 0.00000 -0.08876 -0.08893 -3.03127 D24 -0.92564 -0.00006 0.00000 -0.09129 -0.09128 -1.01692 D25 1.22981 -0.00004 0.00000 -0.07503 -0.07478 1.15502 D26 -3.01220 -0.00001 0.00000 -0.06506 -0.06602 -3.07822 D27 1.04152 0.00005 0.00000 -0.06269 -0.06304 0.97848 D28 -0.90888 -0.00009 0.00000 -0.05938 -0.05963 -0.96851 D29 -0.89119 0.00000 0.00000 -0.05737 -0.05793 -0.94912 D30 -3.12066 0.00006 0.00000 -0.05500 -0.05495 3.10758 D31 1.21213 -0.00008 0.00000 -0.05169 -0.05153 1.16059 D32 1.15603 -0.00001 0.00000 -0.05468 -0.05537 1.10066 D33 -1.07344 0.00005 0.00000 -0.05231 -0.05239 -1.12583 D34 -3.02383 -0.00009 0.00000 -0.04900 -0.04898 -3.07281 D35 0.60272 -0.00001 0.00000 -0.08392 -0.08420 0.51852 D36 2.76344 -0.00001 0.00000 -0.08373 -0.08419 2.67925 D37 -1.50211 -0.00004 0.00000 -0.08794 -0.08809 -1.59019 D38 -2.92679 -0.00002 0.00000 -0.07241 -0.07225 -2.99904 D39 -0.76606 -0.00002 0.00000 -0.07222 -0.07224 -0.83831 D40 1.25157 -0.00005 0.00000 -0.07643 -0.07614 1.17543 D41 -1.15808 0.00002 0.00000 -0.07346 -0.07373 -1.23182 D42 1.00264 0.00002 0.00000 -0.07327 -0.07372 0.92892 D43 3.02028 -0.00001 0.00000 -0.07748 -0.07762 2.94266 D44 -0.96792 -0.00003 0.00000 -0.05795 -0.05763 -1.02554 D45 3.08463 0.00004 0.00000 -0.05288 -0.05256 3.03207 D46 0.97421 0.00009 0.00000 -0.04854 -0.04817 0.92604 D47 -3.09187 -0.00010 0.00000 -0.05902 -0.05907 3.13225 D48 0.96068 -0.00004 0.00000 -0.05395 -0.05400 0.90667 D49 -1.14974 0.00001 0.00000 -0.04961 -0.04962 -1.19935 D50 1.13933 -0.00013 0.00000 -0.05454 -0.05468 1.08466 D51 -1.09130 -0.00007 0.00000 -0.04947 -0.04961 -1.14092 D52 3.08147 -0.00002 0.00000 -0.04513 -0.04522 3.03624 D53 0.54068 0.00012 0.00000 0.09924 0.09719 0.63787 D54 2.57015 0.00007 0.00000 0.09274 0.09149 2.66165 D55 -1.65355 0.00004 0.00000 0.08990 0.08950 -1.56405 D56 -0.05481 0.00003 0.00000 0.11695 0.11701 0.06220 D57 -2.21797 0.00005 0.00000 0.11964 0.12015 -2.09783 D58 2.03234 0.00008 0.00000 0.12644 0.12661 2.15895 D59 -2.15020 0.00003 0.00000 0.13006 0.12986 -2.02034 D60 1.96982 0.00005 0.00000 0.13275 0.13299 2.10281 D61 -0.06305 0.00007 0.00000 0.13955 0.13945 0.07640 D62 2.10361 0.00004 0.00000 0.12776 0.12654 2.23015 D63 -0.05956 0.00006 0.00000 0.13045 0.12968 0.07012 D64 -2.09243 0.00009 0.00000 0.13724 0.13614 -1.95629 D65 0.42371 -0.00011 0.00000 -0.14210 -0.14188 0.28182 D66 1.21531 0.00007 0.00000 0.08405 0.08497 1.30028 D67 -2.49058 0.00013 0.00000 0.09631 0.09769 -2.39290 D68 -0.04249 0.00003 0.00000 0.07082 0.07100 0.02851 D69 1.73789 0.00001 0.00000 0.05259 0.05189 1.78978 D70 -1.88747 0.00000 0.00000 0.04236 0.04184 -1.84563 D71 -1.80949 0.00007 0.00000 0.06009 0.06153 -1.74796 D72 -0.02911 0.00005 0.00000 0.04186 0.04243 0.01331 D73 2.62871 0.00003 0.00000 0.03163 0.03238 2.66109 D74 1.83629 0.00006 0.00000 0.04754 0.04842 1.88471 D75 -2.66652 0.00004 0.00000 0.02931 0.02931 -2.63720 D76 -0.00869 0.00002 0.00000 0.01909 0.01926 0.01057 D77 -1.19423 -0.00001 0.00000 -0.01744 -0.01769 -1.21192 D78 1.95728 0.00000 0.00000 -0.01328 -0.01371 1.94357 D79 0.45980 -0.00005 0.00000 -0.02931 -0.02946 0.43033 D80 -2.67188 -0.00004 0.00000 -0.02515 -0.02548 -2.69736 D81 3.13401 -0.00004 0.00000 -0.02202 -0.02186 3.11215 D82 0.00233 -0.00002 0.00000 -0.01786 -0.01787 -0.01554 D83 1.20864 -0.00002 0.00000 -0.00852 -0.00794 1.20070 D84 -1.94094 -0.00007 0.00000 -0.01594 -0.01529 -1.95623 D85 -3.12124 0.00003 0.00000 -0.00704 -0.00734 -3.12858 D86 0.01237 -0.00002 0.00000 -0.01445 -0.01469 -0.00232 D87 -0.43177 0.00001 0.00000 -0.01503 -0.01509 -0.44685 D88 2.70184 -0.00004 0.00000 -0.02245 -0.02244 2.67941 D89 0.00544 0.00001 0.00000 0.00875 0.00857 0.01402 D90 -3.12830 0.00002 0.00000 0.01203 0.01171 -3.11659 D91 -0.01088 0.00001 0.00000 0.00321 0.00347 -0.00741 D92 3.12441 -0.00004 0.00000 -0.00269 -0.00241 3.12200 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.249690 0.001800 NO RMS Displacement 0.054952 0.001200 NO Predicted change in Energy=-2.099151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.628598 0.147053 0.066253 2 1 0 -2.130402 0.735766 -0.716612 3 6 0 -1.572240 -1.248913 -0.027008 4 1 0 -2.024452 -1.767237 -0.886093 5 6 0 -1.226174 0.740922 1.259005 6 1 0 -1.430481 1.807980 1.445807 7 6 0 -1.117390 -1.967055 1.079870 8 1 0 -1.224952 -3.063703 1.109228 9 6 0 -0.107431 0.138509 2.031969 10 1 0 0.852593 0.538794 1.598727 11 1 0 -0.144211 0.487171 3.098399 12 6 0 -0.075536 -1.383288 1.969005 13 1 0 -0.169950 -1.812487 3.002254 14 1 0 0.929356 -1.712146 1.581532 15 6 0 -2.788940 -0.059732 2.511100 16 1 0 -2.388444 0.526950 3.341317 17 6 0 -2.758280 -1.463092 2.399875 18 1 0 -2.341100 -2.158952 3.132170 19 8 0 -4.487233 1.501737 1.542384 20 8 0 -4.369458 -2.925555 1.163103 21 8 0 -4.633928 -0.700121 1.180427 22 6 0 -3.978634 0.412798 1.752475 23 6 0 -3.921614 -1.860840 1.559020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100577 0.000000 3 C 1.400212 2.173948 0.000000 4 H 2.174436 2.510971 1.100537 0.000000 5 C 1.391863 2.172721 2.394376 3.395520 0.000000 6 H 2.168202 2.513084 3.396156 4.309610 1.102384 7 C 2.399625 3.399821 1.395634 2.174328 2.716075 8 H 3.399952 4.311554 2.169125 2.510245 3.807572 9 C 2.485570 3.464654 2.882706 3.977678 1.487266 10 H 2.942490 3.781250 3.423263 4.446291 2.116020 11 H 3.393081 4.308256 3.849861 4.949126 2.149048 12 C 2.893857 3.990665 2.498449 3.478114 2.518002 13 H 3.819365 4.915988 3.385331 4.308187 3.267174 14 H 3.506539 4.542670 3.009978 3.849311 3.281444 15 C 2.714117 3.388897 3.055570 3.878265 2.156625 16 H 3.383449 4.071484 3.894290 4.823565 2.394302 17 C 3.051972 3.865450 2.709672 3.380620 2.916610 18 H 3.901944 4.820469 3.376348 4.049710 3.627821 19 O 3.490834 3.353272 4.304213 4.759095 3.360603 20 O 4.261022 4.685294 3.471588 3.322643 4.830372 21 O 3.315282 3.453719 3.336616 3.495513 3.700753 22 C 2.904588 3.101074 3.423240 3.941246 2.815531 23 C 3.393804 3.889642 2.899913 3.096218 3.758268 6 7 8 9 10 6 H 0.000000 7 C 3.805631 0.000000 8 H 4.887619 1.102301 0.000000 9 C 2.209340 2.521886 3.514892 0.000000 10 H 2.616610 3.229446 4.187336 1.126753 0.000000 11 H 2.475901 3.323367 4.211118 1.122583 1.801471 12 C 3.506252 1.488894 2.210016 1.523432 2.166316 13 H 4.137541 2.148743 2.502423 2.179850 2.923013 14 H 4.240111 2.122690 2.586662 2.168581 2.252313 15 C 2.543346 2.912109 3.665398 2.731183 3.801503 16 H 2.480259 3.598581 4.385057 2.658628 3.679821 17 C 3.656939 2.165389 2.564921 3.118890 4.205685 18 H 4.405633 2.397129 2.481261 3.387927 4.452972 19 O 3.073572 4.858218 5.627907 4.613106 5.426249 20 O 5.578877 3.391400 3.148000 5.320554 6.281823 21 O 4.077140 3.739154 4.148819 4.681623 5.640195 22 C 2.921242 3.781906 4.481360 3.890959 4.835314 23 C 4.436080 2.846847 2.986833 4.332328 5.343489 11 12 13 14 15 11 H 0.000000 12 C 2.186062 0.000000 13 H 2.301812 1.122823 0.000000 14 H 2.879310 1.126095 1.799165 0.000000 15 C 2.763805 3.067284 3.189434 4.173763 0.000000 16 H 2.257693 3.298757 3.241859 4.372436 1.092636 17 C 3.335389 2.718296 2.680371 3.785548 1.408094 18 H 3.439395 2.662216 2.202455 3.646917 2.234505 19 O 4.723597 5.288520 5.635090 6.298414 2.502159 20 O 5.765830 4.633124 4.717761 5.452053 3.539502 21 O 5.024524 4.676271 4.948081 5.668793 2.363211 22 C 4.064461 4.301974 4.584748 5.350978 1.488008 23 C 4.706551 3.897238 4.019980 4.853300 2.330964 16 17 18 19 20 16 H 0.000000 17 C 2.232344 0.000000 18 H 2.694449 1.092940 0.000000 19 O 2.931089 3.537624 4.531441 0.000000 20 O 4.537491 2.502858 2.929018 4.445069 0.000000 21 O 3.349230 2.363733 3.345826 2.236227 2.241161 22 C 2.250811 2.329668 3.346487 1.220082 3.412434 23 C 3.350930 1.489492 2.249821 3.409858 1.221038 21 22 23 21 O 0.000000 22 C 1.412529 0.000000 23 C 1.413504 2.282566 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 0.850710 -0.672101 1.448718 2 1 0 0.353105 -1.209264 2.270372 3 6 0 0.865323 0.727867 1.427042 4 1 0 0.384165 1.301249 2.233827 5 6 0 1.289829 -1.349668 0.314982 6 1 0 1.119440 -2.434127 0.214154 7 6 0 1.317663 1.365911 0.271151 8 1 0 1.179097 2.452703 0.149706 9 6 0 2.403474 -0.779508 -0.489179 10 1 0 3.367281 -1.113793 -0.010742 11 1 0 2.394476 -1.215619 -1.523548 12 6 0 2.390521 0.742581 -0.551797 13 1 0 2.300990 1.082344 -1.618228 14 1 0 3.378954 1.132226 -0.178611 15 6 0 -0.274292 -0.701985 -1.021081 16 1 0 0.156665 -1.342643 -1.794182 17 6 0 -0.285874 0.706053 -1.025833 18 1 0 0.123230 1.351567 -1.807154 19 8 0 -1.942828 -2.228837 0.049203 20 8 0 -1.958801 2.216183 0.062799 21 8 0 -2.158810 -0.010079 0.225766 22 6 0 -1.462346 -1.146072 -0.242953 23 6 0 -1.473989 1.136458 -0.237341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2554274 0.8571926 0.6500843 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 468.4351721506 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.010992 -0.001537 -0.000969 Ang= 1.28 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) = -0.513280719911E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001647831 -0.004302639 -0.001587814 2 1 -0.000056475 -0.000131350 0.000051107 3 6 0.001059722 0.001407038 0.002241832 4 1 0.000082456 0.000116506 0.000117650 5 6 -0.000699830 0.001682690 -0.000059092 6 1 0.000167116 0.000276977 -0.000669185 7 6 -0.002118495 0.002205549 -0.002853805 8 1 -0.000130564 0.000161464 -0.000201292 9 6 0.002063747 -0.000771908 0.001371036 10 1 0.000049906 0.000317727 0.000310583 11 1 0.000003062 -0.001088012 -0.000013315 12 6 0.001289748 0.000238979 0.001510870 13 1 0.000187523 0.000176049 0.000109547 14 1 -0.000082344 -0.000034778 -0.000257335 15 6 -0.000136331 -0.000308453 0.000010997 16 1 -0.000124388 0.000233143 0.000383378 17 6 -0.000141803 -0.000410939 -0.000970967 18 1 -0.000120898 -0.000109181 0.000039655 19 8 -0.000210966 0.000748618 -0.000303600 20 8 0.000271193 0.002030997 0.000156946 21 8 0.004142214 -0.001593218 0.002582723 22 6 -0.001766673 -0.002928004 -0.001348591 23 6 -0.002080090 0.002082744 -0.000621327 ------------------------------------------------------------------- Cartesian Forces: Max 0.004302639 RMS 0.001324287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004313125 RMS 0.000653662 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 11 19 22 23 25 26 27 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07051 0.00080 0.00313 0.00562 0.00740 Eigenvalues --- 0.00923 0.01085 0.01178 0.01432 0.01617 Eigenvalues --- 0.01859 0.02181 0.02357 0.02515 0.02914 Eigenvalues --- 0.03303 0.03372 0.03632 0.03721 0.03892 Eigenvalues --- 0.03936 0.04108 0.04246 0.04832 0.05230 Eigenvalues --- 0.05371 0.06036 0.06480 0.07018 0.07703 Eigenvalues --- 0.08555 0.08904 0.10534 0.10709 0.10834 Eigenvalues --- 0.11999 0.12476 0.15346 0.15779 0.21210 Eigenvalues --- 0.25779 0.28120 0.28621 0.30337 0.31083 Eigenvalues --- 0.32352 0.33328 0.37429 0.38331 0.38504 Eigenvalues --- 0.39240 0.39659 0.40110 0.40572 0.40962 Eigenvalues --- 0.41823 0.43151 0.44741 0.45622 0.51892 Eigenvalues --- 0.58351 0.96688 0.974321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 D12 1 0.54603 0.49886 -0.16057 -0.15415 0.15097 R2 R3 D73 D35 D19 1 0.15003 -0.14428 0.13543 -0.13187 0.12663 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00215 0.00027 -0.00052 -0.07051 2 R2 -0.04892 0.15003 0.00022 0.00080 3 R3 0.05532 -0.14428 -0.00010 0.00313 4 R4 -0.00215 0.00208 0.00040 0.00562 5 R5 0.05790 -0.15415 -0.00024 0.00740 6 R6 -0.00228 0.00234 0.00011 0.00923 7 R7 0.00381 -0.00654 0.00022 0.01085 8 R8 -0.35596 0.49886 0.00019 0.01178 9 R9 -0.00227 -0.00317 -0.00074 0.01432 10 R10 0.00299 -0.02380 0.00023 0.01617 11 R11 -0.27966 0.54603 0.00045 0.01859 12 R12 -0.00399 0.00137 0.00013 0.02181 13 R13 0.00732 -0.00384 -0.00024 0.02357 14 R14 0.00929 0.01364 0.00039 0.02515 15 R15 0.20509 0.02179 0.00009 0.02914 16 R16 -0.00371 0.00017 -0.00031 0.03303 17 R17 -0.00394 0.00290 0.00044 0.03372 18 R18 -0.01721 0.01109 0.00021 0.03632 19 R19 0.04905 -0.16057 -0.00002 0.03721 20 R20 0.00011 0.01329 -0.00009 0.03892 21 R21 -0.00161 -0.01058 0.00034 0.03936 22 R22 0.00408 0.00437 -0.00012 0.04108 23 R23 0.00269 -0.00033 -0.00027 0.04246 24 R24 0.00263 -0.00388 -0.00002 0.04832 25 R25 0.00626 0.01165 0.00006 0.05230 26 R26 0.00137 0.01244 0.00038 0.05371 27 A1 0.01145 -0.03651 0.00070 0.06036 28 A2 0.01119 0.02996 -0.00018 0.06480 29 A3 -0.02156 0.00908 -0.00006 0.07018 30 A4 0.01084 -0.04551 -0.00071 0.07703 31 A5 -0.01894 0.02842 -0.00006 0.08555 32 A6 0.00981 0.02146 0.00031 0.08904 33 A7 -0.01375 0.03284 -0.00013 0.10534 34 A8 -0.03130 0.02784 -0.00063 0.10709 35 A9 0.05629 -0.04853 -0.00024 0.10834 36 A10 -0.00866 -0.01197 0.00015 0.11999 37 A11 0.00389 -0.01888 -0.00060 0.12476 38 A12 0.07532 -0.05598 -0.00039 0.15346 39 A13 -0.01273 0.01183 -0.00014 0.15779 40 A14 -0.03856 0.04129 0.00059 0.21210 41 A15 0.09166 -0.07261 0.00282 0.25779 42 A16 -0.00314 0.00067 0.00030 0.28120 43 A17 0.02955 -0.01192 -0.00231 0.28621 44 A18 0.02035 -0.05626 0.00163 0.30337 45 A19 0.03231 -0.02254 -0.00127 0.31083 46 A20 -0.01840 -0.01226 0.00285 0.32352 47 A21 -0.03079 0.03100 0.00261 0.33328 48 A22 -0.00940 0.01812 0.00035 0.37429 49 A23 -0.01120 -0.02173 0.00095 0.38331 50 A24 0.03848 0.00569 0.00166 0.38504 51 A25 -0.07595 0.07544 0.00059 0.39240 52 A26 -0.01014 0.00591 -0.00019 0.39659 53 A27 0.01225 0.00130 0.00005 0.40110 54 A28 -0.00744 -0.00552 0.00129 0.40572 55 A29 0.00182 0.01051 -0.00018 0.40962 56 A30 0.00237 -0.01075 0.00051 0.41823 57 A31 0.00161 -0.00256 0.00039 0.43151 58 A32 0.08979 -0.08038 0.00208 0.44741 59 A33 0.02314 -0.00963 -0.00131 0.45622 60 A34 0.04561 -0.02178 0.00212 0.51892 61 A35 -0.05333 0.02923 -0.00330 0.58351 62 A36 -0.02760 0.00865 -0.00264 0.96688 63 A37 -0.00042 0.01961 0.00011 0.97432 64 A38 -0.07568 0.05105 0.000001000.00000 65 A39 -0.00814 -0.00570 0.000001000.00000 66 A40 0.09487 -0.08874 0.000001000.00000 67 A41 0.05720 -0.04112 0.000001000.00000 68 A42 -0.03425 0.03241 0.000001000.00000 69 A43 -0.01458 0.03375 0.000001000.00000 70 A44 -0.02483 0.00219 0.000001000.00000 71 A45 0.00190 -0.01973 0.000001000.00000 72 A46 -0.00766 0.00180 0.000001000.00000 73 A47 0.00321 -0.01425 0.000001000.00000 74 A48 0.00445 0.01248 0.000001000.00000 75 A49 -0.01103 0.01310 0.000001000.00000 76 A50 0.01113 -0.01927 0.000001000.00000 77 A51 0.00001 0.00615 0.000001000.00000 78 D1 0.05887 -0.01557 0.000001000.00000 79 D2 0.04655 -0.04703 0.000001000.00000 80 D3 0.06691 0.00398 0.000001000.00000 81 D4 0.05459 -0.02748 0.000001000.00000 82 D5 -0.02743 0.02470 0.000001000.00000 83 D6 0.12331 -0.10740 0.000001000.00000 84 D7 0.00896 -0.01950 0.000001000.00000 85 D8 -0.03552 0.01189 0.000001000.00000 86 D9 0.11522 -0.12021 0.000001000.00000 87 D10 0.00087 -0.03231 0.000001000.00000 88 D11 -0.00612 -0.00650 0.000001000.00000 89 D12 -0.16604 0.15097 0.000001000.00000 90 D13 -0.09499 0.04983 0.000001000.00000 91 D14 -0.01858 -0.03140 0.000001000.00000 92 D15 -0.17849 0.12607 0.000001000.00000 93 D16 -0.10744 0.02493 0.000001000.00000 94 D17 -0.17370 0.10304 0.000001000.00000 95 D18 -0.17652 0.10569 0.000001000.00000 96 D19 -0.16293 0.12663 0.000001000.00000 97 D20 -0.02793 -0.03374 0.000001000.00000 98 D21 -0.03075 -0.03109 0.000001000.00000 99 D22 -0.01716 -0.01015 0.000001000.00000 100 D23 -0.06997 0.01910 0.000001000.00000 101 D24 -0.07279 0.02175 0.000001000.00000 102 D25 -0.05920 0.04270 0.000001000.00000 103 D26 0.02108 0.00641 0.000001000.00000 104 D27 0.03820 0.00854 0.000001000.00000 105 D28 0.01261 -0.00095 0.000001000.00000 106 D29 0.02083 0.02471 0.000001000.00000 107 D30 0.03795 0.02684 0.000001000.00000 108 D31 0.01236 0.01735 0.000001000.00000 109 D32 0.02714 -0.00154 0.000001000.00000 110 D33 0.04426 0.00059 0.000001000.00000 111 D34 0.01866 -0.00890 0.000001000.00000 112 D35 0.10572 -0.13187 0.000001000.00000 113 D36 0.11015 -0.11276 0.000001000.00000 114 D37 0.11438 -0.11817 0.000001000.00000 115 D38 -0.04998 0.02177 0.000001000.00000 116 D39 -0.04556 0.04088 0.000001000.00000 117 D40 -0.04133 0.03547 0.000001000.00000 118 D41 -0.00664 -0.02071 0.000001000.00000 119 D42 -0.00221 -0.00160 0.000001000.00000 120 D43 0.00202 -0.00701 0.000001000.00000 121 D44 0.06560 -0.01059 0.000001000.00000 122 D45 0.06873 -0.01123 0.000001000.00000 123 D46 0.07039 0.00770 0.000001000.00000 124 D47 0.05001 -0.00265 0.000001000.00000 125 D48 0.05314 -0.00329 0.000001000.00000 126 D49 0.05480 0.01564 0.000001000.00000 127 D50 0.04448 0.00978 0.000001000.00000 128 D51 0.04761 0.00914 0.000001000.00000 129 D52 0.04927 0.02807 0.000001000.00000 130 D53 0.00074 0.05488 0.000001000.00000 131 D54 0.02434 0.03208 0.000001000.00000 132 D55 0.02599 0.01968 0.000001000.00000 133 D56 0.04878 -0.00317 0.000001000.00000 134 D57 0.03869 -0.01730 0.000001000.00000 135 D58 0.03438 -0.01395 0.000001000.00000 136 D59 0.03526 0.02059 0.000001000.00000 137 D60 0.02517 0.00647 0.000001000.00000 138 D61 0.02086 0.00982 0.000001000.00000 139 D62 0.03144 0.00823 0.000001000.00000 140 D63 0.02136 -0.00589 0.000001000.00000 141 D64 0.01704 -0.00254 0.000001000.00000 142 D65 -0.10478 0.04448 0.000001000.00000 143 D66 0.11995 -0.05596 0.000001000.00000 144 D67 -0.06916 0.08324 0.000001000.00000 145 D68 -0.04956 0.00060 0.000001000.00000 146 D69 0.05348 -0.10631 0.000001000.00000 147 D70 -0.10452 0.03514 0.000001000.00000 148 D71 -0.16163 0.10088 0.000001000.00000 149 D72 -0.05859 -0.00603 0.000001000.00000 150 D73 -0.21659 0.13543 0.000001000.00000 151 D74 0.01142 -0.01962 0.000001000.00000 152 D75 0.11446 -0.12653 0.000001000.00000 153 D76 -0.04354 0.01492 0.000001000.00000 154 D77 0.11564 -0.00910 0.000001000.00000 155 D78 0.11583 -0.01153 0.000001000.00000 156 D79 0.24356 -0.11544 0.000001000.00000 157 D80 0.24375 -0.11787 0.000001000.00000 158 D81 0.07227 0.00410 0.000001000.00000 159 D82 0.07246 0.00167 0.000001000.00000 160 D83 -0.01792 -0.01276 0.000001000.00000 161 D84 -0.00850 -0.01480 0.000001000.00000 162 D85 -0.00831 -0.02472 0.000001000.00000 163 D86 0.00111 -0.02675 0.000001000.00000 164 D87 -0.15886 0.11652 0.000001000.00000 165 D88 -0.14944 0.11449 0.000001000.00000 166 D89 -0.07140 -0.01880 0.000001000.00000 167 D90 -0.07114 -0.02068 0.000001000.00000 168 D91 0.04427 0.02765 0.000001000.00000 169 D92 0.05162 0.02615 0.000001000.00000 RFO step: Lambda0=3.886136256D-06 Lambda=-3.65739379D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01636735 RMS(Int)= 0.00020588 Iteration 2 RMS(Cart)= 0.00023772 RMS(Int)= 0.00007035 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07979 -0.00008 0.00000 0.00004 0.00004 2.07983 R2 2.64602 -0.00297 0.00000 -0.00747 -0.00737 2.63865 R3 2.63024 0.00171 0.00000 0.00305 0.00306 2.63330 R4 2.07971 -0.00018 0.00000 0.00027 0.00027 2.07999 R5 2.63737 -0.00227 0.00000 -0.00588 -0.00579 2.63158 R6 2.08320 0.00012 0.00000 -0.00042 -0.00042 2.08279 R7 2.81053 0.00211 0.00000 0.00699 0.00687 2.81739 R8 4.07543 -0.00018 0.00000 0.02599 0.02595 4.10138 R9 2.08305 -0.00015 0.00000 0.00036 0.00036 2.08341 R10 2.81360 0.00169 0.00000 0.00437 0.00439 2.81799 R11 4.09199 -0.00038 0.00000 -0.01902 -0.01907 4.07292 R12 2.12926 0.00004 0.00000 -0.00065 -0.00065 2.12861 R13 2.12137 -0.00032 0.00000 -0.00159 -0.00153 2.11984 R14 2.87887 -0.00067 0.00000 -0.00122 -0.00126 2.87761 R15 4.26642 0.00069 0.00000 -0.01000 -0.00991 4.25651 R16 2.12183 0.00002 0.00000 -0.00093 -0.00093 2.12090 R17 2.12801 0.00003 0.00000 0.00006 0.00006 2.12808 R18 2.06478 0.00054 0.00000 0.00040 0.00037 2.06515 R19 2.66091 -0.00069 0.00000 0.00076 0.00070 2.66161 R20 2.81193 0.00006 0.00000 0.00187 0.00187 2.81380 R21 2.06536 0.00005 0.00000 0.00040 0.00040 2.06575 R22 2.81473 -0.00084 0.00000 0.00071 0.00071 2.81544 R23 2.30562 0.00081 0.00000 0.00138 0.00138 2.30700 R24 2.30743 -0.00192 0.00000 -0.00133 -0.00133 2.30609 R25 2.66929 -0.00301 0.00000 -0.00896 -0.00896 2.66033 R26 2.67114 -0.00431 0.00000 -0.01158 -0.01159 2.65955 A1 2.09933 0.00007 0.00000 0.00131 0.00137 2.10070 A2 2.10966 0.00023 0.00000 -0.00227 -0.00223 2.10743 A3 2.06101 -0.00028 0.00000 0.00182 0.00170 2.06271 A4 2.10018 -0.00051 0.00000 -0.00047 -0.00045 2.09973 A5 2.06382 0.00094 0.00000 0.00016 0.00012 2.06394 A6 2.10676 -0.00044 0.00000 -0.00030 -0.00028 2.10648 A7 2.09975 0.00011 0.00000 -0.00481 -0.00477 2.09498 A8 2.08293 -0.00005 0.00000 0.00874 0.00858 2.09151 A9 1.70077 -0.00034 0.00000 -0.01720 -0.01709 1.68368 A10 2.03019 0.00003 0.00000 0.00157 0.00159 2.03179 A11 1.69781 0.00017 0.00000 0.00943 0.00943 1.70724 A12 1.66390 -0.00005 0.00000 -0.00558 -0.00567 1.65823 A13 2.09583 -0.00043 0.00000 -0.00400 -0.00398 2.09185 A14 2.09431 0.00066 0.00000 0.00149 0.00141 2.09572 A15 1.68781 0.00010 0.00000 -0.00018 -0.00012 1.68769 A16 2.02912 -0.00024 0.00000 -0.00205 -0.00206 2.02707 A17 1.71263 -0.00016 0.00000 0.00058 0.00059 1.71322 A18 1.64584 0.00008 0.00000 0.01196 0.01185 1.65769 A19 1.87253 0.00018 0.00000 0.00053 0.00066 1.87319 A20 1.92120 0.00013 0.00000 0.00372 0.00363 1.92483 A21 1.98109 -0.00048 0.00000 0.00105 0.00082 1.98191 A22 1.85756 0.00003 0.00000 -0.00108 -0.00109 1.85647 A23 1.89773 0.00006 0.00000 0.00484 0.00482 1.90256 A24 1.92859 0.00011 0.00000 -0.00885 -0.00864 1.91995 A25 1.71151 0.00002 0.00000 0.01623 0.01601 1.72753 A26 1.98416 -0.00052 0.00000 -0.00275 -0.00295 1.98121 A27 1.91859 0.00031 0.00000 0.00348 0.00354 1.92213 A28 1.88016 0.00006 0.00000 -0.00541 -0.00535 1.87481 A29 1.91989 0.00015 0.00000 -0.00038 -0.00031 1.91958 A30 1.90141 0.00007 0.00000 0.00200 0.00203 1.90344 A31 1.85463 -0.00004 0.00000 0.00337 0.00335 1.85798 A32 1.54699 0.00001 0.00000 -0.00384 -0.00387 1.54311 A33 1.88427 -0.00004 0.00000 -0.00691 -0.00694 1.87733 A34 1.73703 0.00006 0.00000 0.00309 0.00316 1.74019 A35 2.19836 0.00023 0.00000 0.00418 0.00413 2.20249 A36 2.10590 0.00039 0.00000 0.00058 0.00063 2.10653 A37 1.86882 -0.00060 0.00000 -0.00068 -0.00071 1.86811 A38 1.84745 0.00010 0.00000 -0.00984 -0.01015 1.83731 A39 1.87193 -0.00018 0.00000 0.00540 0.00531 1.87724 A40 1.54181 0.00009 0.00000 0.00838 0.00835 1.55016 A41 1.75745 0.00023 0.00000 -0.00574 -0.00563 1.75181 A42 2.20177 0.00030 0.00000 -0.00077 -0.00079 2.20098 A43 1.86892 -0.00051 0.00000 -0.00300 -0.00301 1.86591 A44 2.10174 0.00017 0.00000 -0.00072 -0.00073 2.10101 A45 1.88046 0.00127 0.00000 0.00510 0.00509 1.88554 A46 2.35252 0.00020 0.00000 -0.00043 -0.00043 2.35208 A47 1.90411 -0.00043 0.00000 -0.00196 -0.00196 1.90216 A48 2.02649 0.00023 0.00000 0.00242 0.00242 2.02890 A49 2.34950 0.00069 0.00000 0.00289 0.00289 2.35238 A50 1.90235 0.00027 0.00000 0.00066 0.00066 1.90300 A51 2.03125 -0.00095 0.00000 -0.00347 -0.00348 2.02778 D1 0.00564 -0.00004 0.00000 -0.00167 -0.00168 0.00396 D2 -2.96844 0.00004 0.00000 0.00239 0.00234 -2.96609 D3 2.97499 0.00010 0.00000 0.00366 0.00367 2.97866 D4 0.00092 0.00018 0.00000 0.00772 0.00769 0.00861 D5 0.02868 0.00002 0.00000 -0.00231 -0.00237 0.02630 D6 -2.70456 -0.00024 0.00000 -0.01793 -0.01805 -2.72261 D7 1.82578 0.00004 0.00000 -0.00322 -0.00311 1.82268 D8 -2.93961 -0.00010 0.00000 -0.00804 -0.00812 -2.94773 D9 0.61033 -0.00036 0.00000 -0.02366 -0.02379 0.58654 D10 -1.14250 -0.00008 0.00000 -0.00895 -0.00885 -1.15136 D11 2.95427 -0.00016 0.00000 0.00343 0.00348 2.95774 D12 -0.57770 -0.00021 0.00000 -0.01034 -0.01027 -0.58797 D13 1.14874 0.00008 0.00000 0.00389 0.00388 1.15262 D14 -0.01915 -0.00008 0.00000 0.00753 0.00754 -0.01162 D15 2.73206 -0.00012 0.00000 -0.00624 -0.00621 2.72585 D16 -1.82468 0.00016 0.00000 0.00799 0.00794 -1.81674 D17 1.47790 0.00048 0.00000 0.04826 0.04831 1.52622 D18 -2.79094 0.00068 0.00000 0.04920 0.04927 -2.74166 D19 -0.61899 0.00058 0.00000 0.04120 0.04131 -0.57768 D20 -1.27121 0.00021 0.00000 0.03480 0.03473 -1.23648 D21 0.74314 0.00041 0.00000 0.03574 0.03569 0.77883 D22 2.91508 0.00031 0.00000 0.02774 0.02773 2.94282 D23 -3.03127 0.00003 0.00000 0.02673 0.02672 -3.00455 D24 -1.01692 0.00024 0.00000 0.02767 0.02768 -0.98924 D25 1.15502 0.00013 0.00000 0.01968 0.01972 1.17474 D26 -3.07822 -0.00040 0.00000 0.01751 0.01746 -3.06076 D27 0.97848 -0.00064 0.00000 0.01604 0.01601 0.99448 D28 -0.96851 0.00000 0.00000 0.01763 0.01762 -0.95088 D29 -0.94912 -0.00032 0.00000 0.01074 0.01070 -0.93842 D30 3.10758 -0.00056 0.00000 0.00927 0.00925 3.11682 D31 1.16059 0.00008 0.00000 0.01087 0.01086 1.17145 D32 1.10066 -0.00028 0.00000 0.01290 0.01283 1.11349 D33 -1.12583 -0.00051 0.00000 0.01142 0.01138 -1.11445 D34 -3.07281 0.00013 0.00000 0.01302 0.01299 -3.05982 D35 0.51852 -0.00008 0.00000 0.02700 0.02700 0.54552 D36 2.67925 -0.00003 0.00000 0.02718 0.02717 2.70642 D37 -1.59019 0.00012 0.00000 0.03002 0.03003 -1.56017 D38 -2.99904 -0.00018 0.00000 0.01327 0.01329 -2.98575 D39 -0.83831 -0.00013 0.00000 0.01345 0.01346 -0.82485 D40 1.17543 0.00002 0.00000 0.01629 0.01632 1.19175 D41 -1.23182 -0.00036 0.00000 0.01977 0.01972 -1.21209 D42 0.92892 -0.00031 0.00000 0.01995 0.01989 0.94881 D43 2.94266 -0.00016 0.00000 0.02279 0.02275 2.96541 D44 -1.02554 -0.00010 0.00000 0.00924 0.00932 -1.01622 D45 3.03207 -0.00042 0.00000 0.00588 0.00590 3.03797 D46 0.92604 -0.00063 0.00000 0.00537 0.00543 0.93147 D47 3.13225 0.00036 0.00000 0.01330 0.01334 -3.13760 D48 0.90667 0.00003 0.00000 0.00993 0.00992 0.91660 D49 -1.19935 -0.00017 0.00000 0.00943 0.00945 -1.18991 D50 1.08466 0.00061 0.00000 0.01291 0.01294 1.09760 D51 -1.14092 0.00029 0.00000 0.00955 0.00952 -1.13139 D52 3.03624 0.00008 0.00000 0.00904 0.00905 3.04529 D53 0.63787 -0.00045 0.00000 -0.02561 -0.02584 0.61202 D54 2.66165 -0.00015 0.00000 -0.02370 -0.02383 2.63782 D55 -1.56405 -0.00001 0.00000 -0.02326 -0.02328 -1.58733 D56 0.06220 0.00002 0.00000 -0.03942 -0.03937 0.02283 D57 -2.09783 -0.00012 0.00000 -0.04170 -0.04163 -2.13946 D58 2.15895 -0.00019 0.00000 -0.04668 -0.04666 2.11230 D59 -2.02034 0.00006 0.00000 -0.04409 -0.04407 -2.06441 D60 2.10281 -0.00008 0.00000 -0.04636 -0.04634 2.05648 D61 0.07640 -0.00015 0.00000 -0.05135 -0.05136 0.02505 D62 2.23015 -0.00007 0.00000 -0.04062 -0.04069 2.18946 D63 0.07012 -0.00021 0.00000 -0.04289 -0.04295 0.02717 D64 -1.95629 -0.00029 0.00000 -0.04788 -0.04797 -2.00426 D65 0.28182 0.00018 0.00000 0.04309 0.04313 0.32495 D66 1.30028 -0.00030 0.00000 -0.03091 -0.03078 1.26950 D67 -2.39290 -0.00043 0.00000 -0.02167 -0.02149 -2.41439 D68 0.02851 0.00004 0.00000 -0.01600 -0.01597 0.01254 D69 1.78978 0.00015 0.00000 -0.00095 -0.00100 1.78878 D70 -1.84563 0.00007 0.00000 -0.01053 -0.01056 -1.85619 D71 -1.74796 -0.00005 0.00000 -0.00734 -0.00719 -1.75515 D72 0.01331 0.00006 0.00000 0.00771 0.00778 0.02109 D73 2.66109 -0.00002 0.00000 -0.00187 -0.00178 2.65931 D74 1.88471 -0.00016 0.00000 -0.01566 -0.01558 1.86913 D75 -2.63720 -0.00005 0.00000 -0.00061 -0.00061 -2.63782 D76 0.01057 -0.00013 0.00000 -0.01020 -0.01017 0.00040 D77 -1.21192 -0.00002 0.00000 0.00537 0.00536 -1.20656 D78 1.94357 -0.00008 0.00000 0.00237 0.00235 1.94593 D79 0.43033 0.00011 0.00000 0.00283 0.00283 0.43316 D80 -2.69736 0.00005 0.00000 -0.00017 -0.00018 -2.69753 D81 3.11215 0.00018 0.00000 0.01187 0.01188 3.12402 D82 -0.01554 0.00011 0.00000 0.00888 0.00887 -0.00667 D83 1.20070 0.00014 0.00000 -0.00106 -0.00104 1.19966 D84 -1.95623 0.00038 0.00000 0.00573 0.00576 -1.95047 D85 -3.12858 -0.00014 0.00000 0.00154 0.00152 -3.12706 D86 -0.00232 0.00011 0.00000 0.00833 0.00831 0.00599 D87 -0.44685 -0.00015 0.00000 -0.00734 -0.00735 -0.45420 D88 2.67941 0.00009 0.00000 -0.00055 -0.00055 2.67886 D89 0.01402 -0.00004 0.00000 -0.00358 -0.00359 0.01043 D90 -3.11659 -0.00009 0.00000 -0.00593 -0.00595 -3.12254 D91 -0.00741 -0.00005 0.00000 -0.00278 -0.00277 -0.01018 D92 3.12200 0.00016 0.00000 0.00267 0.00266 3.12466 Item Value Threshold Converged? Maximum Force 0.004313 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.077801 0.001800 NO RMS Displacement 0.016333 0.001200 NO Predicted change in Energy=-1.895336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634053 0.147604 0.071267 2 1 0 -2.139696 0.738119 -0.707791 3 6 0 -1.584361 -1.244875 -0.019407 4 1 0 -2.047522 -1.762760 -0.873092 5 6 0 -1.212989 0.745362 1.257518 6 1 0 -1.406953 1.815705 1.435020 7 6 0 -1.126848 -1.961427 1.083538 8 1 0 -1.237926 -3.057986 1.110140 9 6 0 -0.104146 0.132983 2.043802 10 1 0 0.862251 0.546916 1.639402 11 1 0 -0.162682 0.457057 3.116146 12 6 0 -0.066140 -1.387016 1.960280 13 1 0 -0.134151 -1.829528 2.989445 14 1 0 0.928417 -1.707469 1.540361 15 6 0 -2.796223 -0.053086 2.509033 16 1 0 -2.402748 0.544121 3.335349 17 6 0 -2.754149 -1.456974 2.403659 18 1 0 -2.338119 -2.146293 3.143074 19 8 0 -4.492318 1.492812 1.508479 20 8 0 -4.361332 -2.929564 1.171279 21 8 0 -4.626598 -0.712551 1.175727 22 6 0 -3.983056 0.406963 1.736444 23 6 0 -3.916158 -1.863552 1.564533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100597 0.000000 3 C 1.396313 2.171298 0.000000 4 H 2.170775 2.508030 1.100682 0.000000 5 C 1.393485 2.172850 2.393637 3.395088 0.000000 6 H 2.166554 2.507936 3.393226 4.306173 1.102163 7 C 2.393733 3.394446 1.392570 2.171522 2.713742 8 H 3.392932 4.304472 2.164085 2.503252 3.806285 9 C 2.496342 3.475761 2.889007 3.984824 1.490900 10 H 2.974900 3.815437 3.456598 4.484864 2.119395 11 H 3.395878 4.313940 3.840500 4.939052 2.154244 12 C 2.895130 3.991796 2.498871 3.477795 2.521145 13 H 3.830734 4.927939 3.390888 4.310991 3.285350 14 H 3.487949 4.521991 2.993480 3.831974 3.268333 15 C 2.708065 3.377127 3.046634 3.862940 2.170355 16 H 3.376736 4.056329 3.889042 4.812365 2.402791 17 C 3.044559 3.857085 2.699007 3.365996 2.922174 18 H 3.897907 4.815430 3.373721 4.044891 3.630828 19 O 3.470568 3.319072 4.276165 4.716742 3.372783 20 O 4.256412 4.681716 3.459404 3.300697 4.839895 21 O 3.303790 3.440460 3.311635 3.457200 3.712807 22 C 2.891003 3.079273 3.400783 3.906875 2.831459 23 C 3.388598 3.884323 2.885985 3.073106 3.769326 6 7 8 9 10 6 H 0.000000 7 C 3.803777 0.000000 8 H 4.887431 1.102492 0.000000 9 C 2.213475 2.520829 3.512758 0.000000 10 H 2.607850 3.249197 4.205494 1.126411 0.000000 11 H 2.494057 3.303056 4.187570 1.121772 1.799815 12 C 3.511566 1.491216 2.210874 1.522766 2.169093 13 H 4.162210 2.152982 2.501843 2.178668 2.909110 14 H 4.228215 2.120683 2.588828 2.169540 2.257529 15 C 2.564363 2.908713 3.662597 2.738310 3.807977 16 H 2.493949 3.602269 4.391303 2.668464 3.679192 17 C 3.669282 2.155296 2.556436 3.111267 4.204523 18 H 4.413836 2.396465 2.484841 3.375521 4.444859 19 O 3.103085 4.841356 5.608878 4.625123 5.439050 20 O 5.596025 3.377406 3.126643 5.316402 6.292127 21 O 4.101882 3.717047 4.121707 4.681993 5.650550 22 C 2.951563 3.767424 4.464737 3.900703 4.848299 23 C 4.455314 2.832170 2.967503 4.329814 5.352490 11 12 13 14 15 11 H 0.000000 12 C 2.178521 0.000000 13 H 2.290271 1.122330 0.000000 14 H 2.891154 1.126129 1.801054 0.000000 15 C 2.750340 3.087693 3.236228 4.189063 0.000000 16 H 2.252449 3.328639 3.301574 4.403215 1.092830 17 C 3.299524 2.725228 2.710412 3.790689 1.408466 18 H 3.392740 2.671590 2.231910 3.664904 2.234588 19 O 4.733195 5.299866 5.676692 6.295013 2.503528 20 O 5.734141 4.631484 4.731265 5.441616 3.537411 21 O 5.005973 4.676345 4.971851 5.655176 2.358575 22 C 4.062186 4.314011 4.624498 5.350873 1.488998 23 C 4.677747 3.899531 4.041672 4.847149 2.328974 16 17 18 19 20 16 H 0.000000 17 C 2.235153 0.000000 18 H 2.698050 1.093150 0.000000 19 O 2.933219 3.538901 4.533824 0.000000 20 O 4.537151 2.504060 2.931702 4.437147 0.000000 21 O 3.344952 2.359672 3.341139 2.234364 2.232830 22 C 2.252262 2.330161 3.347170 1.220813 3.405131 23 C 3.350087 1.489867 2.249876 3.405919 1.220332 21 22 23 21 O 0.000000 22 C 1.407786 0.000000 23 C 1.407373 2.277996 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 0.840245 -0.685039 1.439852 2 1 0 0.336799 -1.233130 2.250686 3 6 0 0.844288 0.711220 1.428192 4 1 0 0.346932 1.274812 2.232246 5 6 0 1.305163 -1.354016 0.309312 6 1 0 1.148710 -2.440287 0.207817 7 6 0 1.302622 1.359608 0.284177 8 1 0 1.157803 2.447022 0.174412 9 6 0 2.410842 -0.764843 -0.498854 10 1 0 3.380861 -1.116031 -0.046602 11 1 0 2.385483 -1.168426 -1.545205 12 6 0 2.399360 0.757615 -0.527301 13 1 0 2.339565 1.120994 -1.587492 14 1 0 3.374155 1.140501 -0.113369 15 6 0 -0.275163 -0.701940 -1.027778 16 1 0 0.154459 -1.344881 -1.800001 17 6 0 -0.279406 0.706517 -1.025770 18 1 0 0.130543 1.353056 -1.806094 19 8 0 -1.942983 -2.225197 0.051906 20 8 0 -1.958012 2.211909 0.063448 21 8 0 -2.153460 -0.006976 0.217974 22 6 0 -1.463260 -1.142843 -0.246022 23 6 0 -1.471303 1.135134 -0.241312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592456 0.8578240 0.6508065 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 468.6593901583 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002755 0.001601 -0.000773 Ang= -0.38 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) = -0.514750970465E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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 0.000484590 0.001447706 0.000660062 2 1 -0.000012384 0.000035719 0.000014117 3 6 -0.000253348 -0.000479383 -0.000733886 4 1 0.000019436 -0.000053395 -0.000061852 5 6 -0.000422730 -0.000670753 -0.000011052 6 1 0.000207118 0.000021899 -0.000049827 7 6 0.000675501 -0.000781153 0.000728460 8 1 -0.000050531 -0.000052817 0.000116788 9 6 -0.000175808 0.000308816 -0.000595542 10 1 -0.000019904 0.000071245 0.000028784 11 1 -0.000424061 0.000058117 0.000230300 12 6 -0.000256746 -0.000064285 -0.000584430 13 1 -0.000079925 -0.000041458 -0.000026324 14 1 0.000016297 0.000010141 0.000077814 15 6 0.000619617 0.000315780 -0.000096432 16 1 -0.000130537 -0.000051503 -0.000079330 17 6 -0.000337958 0.000076210 0.000526567 18 1 0.000153656 0.000019390 -0.000072553 19 8 0.000165015 -0.000281177 0.000022972 20 8 -0.000137015 -0.000711191 -0.000070247 21 8 -0.001417878 0.000319302 -0.000866126 22 6 0.000612301 0.001168190 0.000629454 23 6 0.000765295 -0.000665399 0.000212285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447706 RMS 0.000461602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001376136 RMS 0.000220305 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 11 19 21 22 23 24 25 26 27 28 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 --- -0.07085 -0.00051 0.00296 0.00663 0.00793 Eigenvalues --- 0.01075 0.01087 0.01202 0.01450 0.01613 Eigenvalues --- 0.01856 0.02181 0.02364 0.02518 0.02925 Eigenvalues --- 0.03307 0.03385 0.03622 0.03726 0.03893 Eigenvalues --- 0.03940 0.04109 0.04263 0.04836 0.05224 Eigenvalues --- 0.05384 0.06059 0.06497 0.07020 0.07738 Eigenvalues --- 0.08571 0.08928 0.10530 0.10732 0.10835 Eigenvalues --- 0.12027 0.12511 0.15401 0.15793 0.21241 Eigenvalues --- 0.25929 0.28127 0.28743 0.30415 0.31155 Eigenvalues --- 0.32499 0.33558 0.37452 0.38394 0.38582 Eigenvalues --- 0.39284 0.39676 0.40111 0.40595 0.40964 Eigenvalues --- 0.41848 0.43178 0.44814 0.45695 0.52107 Eigenvalues --- 0.58589 0.96769 0.974321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 R2 1 0.54295 0.50205 -0.16036 -0.15380 0.15053 D12 R3 D73 D35 D19 1 0.15019 -0.14393 0.13609 -0.13040 0.12958 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00199 0.00033 0.00017 -0.07085 2 R2 -0.04899 0.15053 0.00023 -0.00051 3 R3 0.05477 -0.14393 -0.00003 0.00296 4 R4 -0.00199 0.00207 0.00015 0.00663 5 R5 0.05756 -0.15380 0.00017 0.00793 6 R6 -0.00209 0.00234 -0.00016 0.01075 7 R7 0.00397 -0.00704 -0.00023 0.01087 8 R8 -0.35678 0.50205 -0.00017 0.01202 9 R9 -0.00211 -0.00311 -0.00017 0.01450 10 R10 0.00200 -0.02321 -0.00005 0.01613 11 R11 -0.27774 0.54295 0.00001 0.01856 12 R12 -0.00366 0.00141 -0.00001 0.02181 13 R13 0.00748 -0.00298 0.00004 0.02364 14 R14 0.00939 0.01370 -0.00006 0.02518 15 R15 0.20673 0.02177 0.00013 0.02925 16 R16 -0.00340 0.00009 0.00006 0.03307 17 R17 -0.00364 0.00299 -0.00011 0.03385 18 R18 -0.01719 0.01013 -0.00009 0.03622 19 R19 0.04875 -0.16036 0.00001 0.03726 20 R20 -0.00033 0.01301 0.00002 0.03893 21 R21 -0.00150 -0.01050 -0.00006 0.03940 22 R22 0.00387 0.00484 0.00001 0.04109 23 R23 0.00244 -0.00028 0.00013 0.04263 24 R24 0.00247 -0.00393 0.00002 0.04836 25 R25 0.00644 0.01103 0.00001 0.05224 26 R26 0.00183 0.01240 -0.00007 0.05384 27 A1 0.01114 -0.03660 -0.00016 0.06059 28 A2 0.01107 0.02974 0.00012 0.06497 29 A3 -0.02129 0.00924 -0.00001 0.07020 30 A4 0.01061 -0.04503 0.00028 0.07738 31 A5 -0.01859 0.02763 0.00002 0.08571 32 A6 0.00963 0.02178 -0.00008 0.08928 33 A7 -0.01290 0.03207 0.00002 0.10530 34 A8 -0.02984 0.02688 0.00020 0.10732 35 A9 0.05631 -0.04987 0.00011 0.10835 36 A10 -0.00874 -0.01169 -0.00006 0.12027 37 A11 0.00268 -0.01784 0.00026 0.12511 38 A12 0.07562 -0.05630 0.00025 0.15401 39 A13 -0.01306 0.01258 0.00008 0.15793 40 A14 -0.03919 0.04204 -0.00014 0.21241 41 A15 0.09157 -0.07324 -0.00062 0.25929 42 A16 -0.00375 0.00046 -0.00010 0.28127 43 A17 0.02988 -0.01202 0.00067 0.28743 44 A18 0.01940 -0.05404 -0.00044 0.30415 45 A19 0.03141 -0.02195 0.00047 0.31155 46 A20 -0.01829 -0.01116 -0.00077 0.32499 47 A21 -0.02974 0.02996 -0.00113 0.33558 48 A22 -0.00943 0.01710 0.00003 0.37452 49 A23 -0.01104 -0.02136 -0.00012 0.38394 50 A24 0.03792 0.00580 -0.00062 0.38582 51 A25 -0.07800 0.07627 -0.00004 0.39284 52 A26 -0.00945 0.00627 0.00003 0.39676 53 A27 0.01202 0.00137 -0.00001 0.40111 54 A28 -0.00744 -0.00633 -0.00040 0.40595 55 A29 0.00157 0.01082 0.00006 0.40964 56 A30 0.00226 -0.01124 -0.00020 0.41848 57 A31 0.00140 -0.00209 -0.00003 0.43178 58 A32 0.08899 -0.08028 -0.00066 0.44814 59 A33 0.02328 -0.00995 0.00055 0.45695 60 A34 0.04557 -0.02282 -0.00079 0.52107 61 A35 -0.05186 0.02907 0.00125 0.58589 62 A36 -0.02751 0.00813 0.00094 0.96769 63 A37 -0.00027 0.01987 -0.00006 0.97432 64 A38 -0.07197 0.05024 0.000001000.00000 65 A39 -0.00869 -0.00540 0.000001000.00000 66 A40 0.09539 -0.08861 0.000001000.00000 67 A41 0.05690 -0.03994 0.000001000.00000 68 A42 -0.03498 0.03365 0.000001000.00000 69 A43 -0.01458 0.03327 0.000001000.00000 70 A44 -0.02539 0.00200 0.000001000.00000 71 A45 0.00197 -0.01986 0.000001000.00000 72 A46 -0.00691 0.00161 0.000001000.00000 73 A47 0.00274 -0.01398 0.000001000.00000 74 A48 0.00417 0.01239 0.000001000.00000 75 A49 -0.01058 0.01298 0.000001000.00000 76 A50 0.01083 -0.01903 0.000001000.00000 77 A51 -0.00020 0.00603 0.000001000.00000 78 D1 0.05878 -0.01448 0.000001000.00000 79 D2 0.04714 -0.04538 0.000001000.00000 80 D3 0.06592 0.00450 0.000001000.00000 81 D4 0.05429 -0.02639 0.000001000.00000 82 D5 -0.02658 0.02431 0.000001000.00000 83 D6 0.12437 -0.10992 0.000001000.00000 84 D7 0.00824 -0.01966 0.000001000.00000 85 D8 -0.03375 0.01187 0.000001000.00000 86 D9 0.11721 -0.12236 0.000001000.00000 87 D10 0.00107 -0.03211 0.000001000.00000 88 D11 -0.00694 -0.00492 0.000001000.00000 89 D12 -0.16537 0.15019 0.000001000.00000 90 D13 -0.09547 0.05131 0.000001000.00000 91 D14 -0.01870 -0.02911 0.000001000.00000 92 D15 -0.17714 0.12600 0.000001000.00000 93 D16 -0.10724 0.02712 0.000001000.00000 94 D17 -0.17692 0.10620 0.000001000.00000 95 D18 -0.18013 0.10842 0.000001000.00000 96 D19 -0.16633 0.12958 0.000001000.00000 97 D20 -0.03058 -0.03252 0.000001000.00000 98 D21 -0.03379 -0.03030 0.000001000.00000 99 D22 -0.01998 -0.00914 0.000001000.00000 100 D23 -0.07159 0.01939 0.000001000.00000 101 D24 -0.07480 0.02161 0.000001000.00000 102 D25 -0.06099 0.04277 0.000001000.00000 103 D26 0.02002 0.00719 0.000001000.00000 104 D27 0.03695 0.00856 0.000001000.00000 105 D28 0.01150 -0.00081 0.000001000.00000 106 D29 0.02030 0.02491 0.000001000.00000 107 D30 0.03722 0.02627 0.000001000.00000 108 D31 0.01177 0.01691 0.000001000.00000 109 D32 0.02698 -0.00140 0.000001000.00000 110 D33 0.04390 -0.00003 0.000001000.00000 111 D34 0.01846 -0.00940 0.000001000.00000 112 D35 0.10345 -0.13040 0.000001000.00000 113 D36 0.10784 -0.11053 0.000001000.00000 114 D37 0.11164 -0.11581 0.000001000.00000 115 D38 -0.05102 0.02143 0.000001000.00000 116 D39 -0.04663 0.04130 0.000001000.00000 117 D40 -0.04282 0.03601 0.000001000.00000 118 D41 -0.00790 -0.02012 0.000001000.00000 119 D42 -0.00351 -0.00025 0.000001000.00000 120 D43 0.00030 -0.00553 0.000001000.00000 121 D44 0.06445 -0.01120 0.000001000.00000 122 D45 0.06720 -0.01204 0.000001000.00000 123 D46 0.06914 0.00708 0.000001000.00000 124 D47 0.04922 -0.00391 0.000001000.00000 125 D48 0.05196 -0.00475 0.000001000.00000 126 D49 0.05391 0.01437 0.000001000.00000 127 D50 0.04391 0.00886 0.000001000.00000 128 D51 0.04665 0.00802 0.000001000.00000 129 D52 0.04860 0.02713 0.000001000.00000 130 D53 0.00502 0.05420 0.000001000.00000 131 D54 0.02759 0.03210 0.000001000.00000 132 D55 0.02905 0.01951 0.000001000.00000 133 D56 0.05198 -0.00544 0.000001000.00000 134 D57 0.04189 -0.02014 0.000001000.00000 135 D58 0.03801 -0.01725 0.000001000.00000 136 D59 0.03903 0.01796 0.000001000.00000 137 D60 0.02895 0.00326 0.000001000.00000 138 D61 0.02507 0.00614 0.000001000.00000 139 D62 0.03538 0.00640 0.000001000.00000 140 D63 0.02529 -0.00830 0.000001000.00000 141 D64 0.02141 -0.00542 0.000001000.00000 142 D65 -0.10873 0.04648 0.000001000.00000 143 D66 0.12088 -0.05577 0.000001000.00000 144 D67 -0.06856 0.08556 0.000001000.00000 145 D68 -0.04917 0.00213 0.000001000.00000 146 D69 0.05363 -0.10375 0.000001000.00000 147 D70 -0.10356 0.03531 0.000001000.00000 148 D71 -0.16159 0.10291 0.000001000.00000 149 D72 -0.05880 -0.00297 0.000001000.00000 150 D73 -0.21599 0.13609 0.000001000.00000 151 D74 0.01167 -0.01935 0.000001000.00000 152 D75 0.11447 -0.12522 0.000001000.00000 153 D76 -0.04272 0.01384 0.000001000.00000 154 D77 0.11432 -0.00804 0.000001000.00000 155 D78 0.11457 -0.01084 0.000001000.00000 156 D79 0.24133 -0.11506 0.000001000.00000 157 D80 0.24158 -0.11787 0.000001000.00000 158 D81 0.07085 0.00580 0.000001000.00000 159 D82 0.07110 0.00300 0.000001000.00000 160 D83 -0.01665 -0.01390 0.000001000.00000 161 D84 -0.00753 -0.01513 0.000001000.00000 162 D85 -0.00793 -0.02520 0.000001000.00000 163 D86 0.00118 -0.02642 0.000001000.00000 164 D87 -0.15785 0.11450 0.000001000.00000 165 D88 -0.14874 0.11328 0.000001000.00000 166 D89 -0.07021 -0.01984 0.000001000.00000 167 D90 -0.06994 -0.02202 0.000001000.00000 168 D91 0.04348 0.02852 0.000001000.00000 169 D92 0.05061 0.02762 0.000001000.00000 RFO step: Lambda0=4.241519091D-07 Lambda=-5.98331282D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06432879 RMS(Int)= 0.00281223 Iteration 2 RMS(Cart)= 0.00345236 RMS(Int)= 0.00088784 Iteration 3 RMS(Cart)= 0.00000728 RMS(Int)= 0.00088782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07983 0.00001 0.00000 0.00034 0.00034 2.08017 R2 2.63865 0.00104 0.00000 0.00777 0.00861 2.64726 R3 2.63330 -0.00066 0.00000 -0.00676 -0.00642 2.62688 R4 2.07999 0.00006 0.00000 -0.00061 -0.00061 2.07938 R5 2.63158 0.00072 0.00000 0.00786 0.00832 2.63990 R6 2.08279 -0.00002 0.00000 0.00106 0.00106 2.08385 R7 2.81739 -0.00045 0.00000 -0.00446 -0.00559 2.81181 R8 4.10138 -0.00001 0.00000 -0.01755 -0.01814 4.08323 R9 2.08341 0.00006 0.00000 -0.00030 -0.00030 2.08311 R10 2.81799 -0.00046 0.00000 -0.00503 -0.00507 2.81292 R11 4.07292 0.00023 0.00000 0.00823 0.00773 4.08065 R12 2.12861 0.00000 0.00000 -0.00151 -0.00151 2.12710 R13 2.11984 0.00024 0.00000 0.00376 0.00443 2.12427 R14 2.87761 0.00023 0.00000 0.00140 0.00138 2.87899 R15 4.25651 -0.00036 0.00000 -0.09777 -0.09650 4.16001 R16 2.12090 0.00000 0.00000 -0.00018 -0.00018 2.12072 R17 2.12808 -0.00002 0.00000 0.00036 0.00036 2.12843 R18 2.06515 -0.00025 0.00000 -0.00006 -0.00057 2.06457 R19 2.66161 0.00035 0.00000 0.00126 0.00037 2.66199 R20 2.81380 -0.00010 0.00000 -0.00171 -0.00169 2.81210 R21 2.06575 0.00000 0.00000 -0.00062 -0.00062 2.06514 R22 2.81544 0.00025 0.00000 -0.00155 -0.00160 2.81384 R23 2.30700 -0.00032 0.00000 -0.00216 -0.00216 2.30484 R24 2.30609 0.00069 0.00000 0.00235 0.00235 2.30844 R25 2.66033 0.00117 0.00000 0.01243 0.01250 2.67283 R26 2.65955 0.00138 0.00000 0.01402 0.01404 2.67359 A1 2.10070 -0.00002 0.00000 -0.00286 -0.00244 2.09826 A2 2.10743 -0.00010 0.00000 -0.00115 -0.00070 2.10673 A3 2.06271 0.00012 0.00000 0.00342 0.00254 2.06526 A4 2.09973 0.00017 0.00000 0.00213 0.00249 2.10222 A5 2.06394 -0.00030 0.00000 -0.00447 -0.00522 2.05872 A6 2.10648 0.00013 0.00000 0.00307 0.00342 2.10990 A7 2.09498 -0.00006 0.00000 -0.00039 -0.00019 2.09479 A8 2.09151 0.00002 0.00000 0.01106 0.01093 2.10244 A9 1.68368 0.00017 0.00000 0.00066 0.00152 1.68520 A10 2.03179 -0.00002 0.00000 -0.01184 -0.01170 2.02009 A11 1.70724 0.00002 0.00000 0.01125 0.01208 1.71933 A12 1.65823 -0.00004 0.00000 -0.00882 -0.01110 1.64713 A13 2.09185 0.00015 0.00000 0.00528 0.00538 2.09723 A14 2.09572 -0.00022 0.00000 -0.01832 -0.01872 2.07700 A15 1.68769 0.00000 0.00000 0.01377 0.01461 1.70230 A16 2.02707 0.00008 0.00000 0.00836 0.00884 2.03591 A17 1.71322 0.00002 0.00000 -0.00577 -0.00536 1.70786 A18 1.65769 -0.00006 0.00000 0.00328 0.00143 1.65912 A19 1.87319 -0.00004 0.00000 0.00820 0.00926 1.88245 A20 1.92483 -0.00004 0.00000 -0.00781 -0.00913 1.91569 A21 1.98191 0.00012 0.00000 0.00204 0.00008 1.98200 A22 1.85647 0.00001 0.00000 -0.00075 -0.00067 1.85580 A23 1.90256 0.00003 0.00000 0.00344 0.00355 1.90611 A24 1.91995 -0.00008 0.00000 -0.00478 -0.00274 1.91721 A25 1.72753 0.00005 0.00000 0.06127 0.05775 1.78528 A26 1.98121 0.00018 0.00000 0.00255 -0.00038 1.98083 A27 1.92213 -0.00014 0.00000 -0.00104 -0.00070 1.92144 A28 1.87481 0.00001 0.00000 -0.00092 0.00052 1.87533 A29 1.91958 -0.00006 0.00000 -0.00085 0.00041 1.91999 A30 1.90344 -0.00002 0.00000 -0.00094 -0.00046 1.90298 A31 1.85798 0.00002 0.00000 0.00113 0.00068 1.85867 A32 1.54311 0.00008 0.00000 -0.00594 -0.00610 1.53701 A33 1.87733 0.00004 0.00000 -0.01161 -0.01287 1.86446 A34 1.74019 -0.00009 0.00000 0.03659 0.03785 1.77804 A35 2.20249 -0.00005 0.00000 0.00542 0.00468 2.20718 A36 2.10653 -0.00017 0.00000 -0.01345 -0.01259 2.09393 A37 1.86811 0.00019 0.00000 -0.00023 -0.00023 1.86788 A38 1.83731 -0.00005 0.00000 -0.05469 -0.05947 1.77784 A39 1.87724 0.00002 0.00000 0.01438 0.01235 1.88959 A40 1.55016 -0.00001 0.00000 0.00871 0.00907 1.55923 A41 1.75181 -0.00011 0.00000 -0.04405 -0.04256 1.70925 A42 2.20098 -0.00009 0.00000 -0.00336 -0.00339 2.19759 A43 1.86591 0.00020 0.00000 0.00469 0.00495 1.87086 A44 2.10101 -0.00007 0.00000 0.00735 0.00713 2.10813 A45 1.88554 -0.00040 0.00000 -0.00581 -0.00589 1.87965 A46 2.35208 -0.00006 0.00000 0.00125 0.00127 2.35335 A47 1.90216 0.00012 0.00000 0.00246 0.00239 1.90455 A48 2.02890 -0.00005 0.00000 -0.00377 -0.00374 2.02516 A49 2.35238 -0.00019 0.00000 -0.00372 -0.00363 2.34875 A50 1.90300 -0.00011 0.00000 -0.00113 -0.00131 1.90169 A51 2.02778 0.00030 0.00000 0.00483 0.00493 2.03270 D1 0.00396 0.00001 0.00000 -0.01863 -0.01863 -0.01467 D2 -2.96609 0.00000 0.00000 -0.02365 -0.02351 -2.98961 D3 2.97866 -0.00002 0.00000 -0.02269 -0.02266 2.95600 D4 0.00861 -0.00003 0.00000 -0.02771 -0.02754 -0.01893 D5 0.02630 -0.00010 0.00000 -0.01651 -0.01681 0.00949 D6 -2.72261 0.00007 0.00000 -0.01052 -0.01145 -2.73406 D7 1.82268 0.00001 0.00000 -0.00291 -0.00162 1.82105 D8 -2.94773 -0.00007 0.00000 -0.01226 -0.01259 -2.96032 D9 0.58654 0.00009 0.00000 -0.00627 -0.00723 0.57931 D10 -1.15136 0.00004 0.00000 0.00134 0.00260 -1.14876 D11 2.95774 -0.00001 0.00000 -0.00606 -0.00608 2.95166 D12 -0.58797 0.00004 0.00000 -0.01734 -0.01646 -0.60443 D13 1.15262 -0.00008 0.00000 -0.00911 -0.01029 1.14233 D14 -0.01162 -0.00002 0.00000 -0.01100 -0.01089 -0.02251 D15 2.72585 0.00003 0.00000 -0.02228 -0.02127 2.70459 D16 -1.81674 -0.00009 0.00000 -0.01405 -0.01509 -1.83184 D17 1.52622 -0.00008 0.00000 0.10117 0.10127 1.62749 D18 -2.74166 -0.00011 0.00000 0.10077 0.10082 -2.64084 D19 -0.57768 -0.00016 0.00000 0.08993 0.09028 -0.48740 D20 -1.23648 0.00009 0.00000 0.10468 0.10416 -1.13231 D21 0.77883 0.00006 0.00000 0.10428 0.10371 0.88254 D22 2.94282 0.00001 0.00000 0.09344 0.09317 3.03599 D23 -3.00455 0.00010 0.00000 0.09880 0.09840 -2.90615 D24 -0.98924 0.00007 0.00000 0.09841 0.09795 -0.89129 D25 1.17474 0.00002 0.00000 0.08756 0.08741 1.26216 D26 -3.06076 0.00014 0.00000 0.07680 0.07533 -2.98543 D27 0.99448 0.00015 0.00000 0.07568 0.07515 1.06964 D28 -0.95088 -0.00003 0.00000 0.06460 0.06414 -0.88674 D29 -0.93842 0.00012 0.00000 0.07900 0.07819 -0.86023 D30 3.11682 0.00014 0.00000 0.07788 0.07802 -3.08835 D31 1.17145 -0.00004 0.00000 0.06680 0.06700 1.23846 D32 1.11349 0.00009 0.00000 0.06703 0.06596 1.17945 D33 -1.11445 0.00011 0.00000 0.06591 0.06578 -1.04867 D34 -3.05982 -0.00007 0.00000 0.05483 0.05477 -3.00505 D35 0.54552 0.00004 0.00000 0.10144 0.10081 0.64632 D36 2.70642 -0.00001 0.00000 0.10139 0.10053 2.80695 D37 -1.56017 -0.00005 0.00000 0.10167 0.10126 -1.45890 D38 -2.98575 0.00010 0.00000 0.09017 0.09030 -2.89545 D39 -0.82485 0.00005 0.00000 0.09012 0.09002 -0.73483 D40 1.19175 0.00001 0.00000 0.09041 0.09076 1.28251 D41 -1.21209 0.00011 0.00000 0.08694 0.08667 -1.12543 D42 0.94881 0.00006 0.00000 0.08689 0.08639 1.03520 D43 2.96541 0.00002 0.00000 0.08718 0.08712 3.05253 D44 -1.01622 0.00005 0.00000 0.08135 0.08160 -0.93463 D45 3.03797 0.00015 0.00000 0.07847 0.07881 3.11678 D46 0.93147 0.00023 0.00000 0.07294 0.07325 1.00472 D47 -3.13760 -0.00011 0.00000 0.07387 0.07373 -3.06387 D48 0.91660 -0.00001 0.00000 0.07099 0.07094 0.98753 D49 -1.18991 0.00007 0.00000 0.06547 0.06538 -1.12452 D50 1.09760 -0.00019 0.00000 0.06563 0.06530 1.16290 D51 -1.13139 -0.00009 0.00000 0.06275 0.06251 -1.06888 D52 3.04529 0.00000 0.00000 0.05722 0.05695 3.10225 D53 0.61202 0.00004 0.00000 -0.10661 -0.10857 0.50345 D54 2.63782 -0.00003 0.00000 -0.10131 -0.10265 2.53517 D55 -1.58733 -0.00002 0.00000 -0.10017 -0.10026 -1.68758 D56 0.02283 -0.00004 0.00000 -0.12958 -0.12979 -0.10695 D57 -2.13946 0.00006 0.00000 -0.12942 -0.12891 -2.26837 D58 2.11230 0.00008 0.00000 -0.12976 -0.12970 1.98260 D59 -2.06441 -0.00008 0.00000 -0.14368 -0.14411 -2.20853 D60 2.05648 0.00002 0.00000 -0.14352 -0.14323 1.91324 D61 0.02505 0.00003 0.00000 -0.14386 -0.14402 -0.11898 D62 2.18946 -0.00007 0.00000 -0.14206 -0.14380 2.04566 D63 0.02717 0.00002 0.00000 -0.14190 -0.14292 -0.11575 D64 -2.00426 0.00004 0.00000 -0.14224 -0.14371 -2.14797 D65 0.32495 0.00004 0.00000 0.15820 0.15823 0.48318 D66 1.26950 0.00011 0.00000 -0.09892 -0.09823 1.17127 D67 -2.41439 0.00008 0.00000 -0.11903 -0.11764 -2.53203 D68 0.01254 0.00002 0.00000 -0.08930 -0.08907 -0.07653 D69 1.78878 -0.00003 0.00000 -0.06769 -0.06860 1.72018 D70 -1.85619 0.00005 0.00000 -0.04756 -0.04822 -1.90440 D71 -1.75515 -0.00009 0.00000 -0.07457 -0.07274 -1.82789 D72 0.02109 -0.00014 0.00000 -0.05296 -0.05228 -0.03118 D73 2.65931 -0.00006 0.00000 -0.03284 -0.03189 2.62742 D74 1.86913 0.00002 0.00000 -0.05294 -0.05189 1.81724 D75 -2.63782 -0.00004 0.00000 -0.03133 -0.03142 -2.66924 D76 0.00040 0.00005 0.00000 -0.01121 -0.01103 -0.01063 D77 -1.20656 0.00005 0.00000 0.00271 0.00228 -1.20428 D78 1.94593 0.00004 0.00000 0.01018 0.00954 1.95547 D79 0.43316 0.00005 0.00000 0.01503 0.01486 0.44802 D80 -2.69753 0.00004 0.00000 0.02251 0.02212 -2.67542 D81 3.12402 -0.00002 0.00000 0.00084 0.00107 3.12510 D82 -0.00667 -0.00003 0.00000 0.00831 0.00833 0.00166 D83 1.19966 -0.00002 0.00000 0.01277 0.01373 1.21339 D84 -1.95047 -0.00009 0.00000 0.01114 0.01223 -1.93824 D85 -3.12706 0.00002 0.00000 0.01228 0.01178 -3.11529 D86 0.00599 -0.00005 0.00000 0.01064 0.01028 0.01627 D87 -0.45420 0.00008 0.00000 0.02735 0.02730 -0.42690 D88 2.67886 0.00001 0.00000 0.02572 0.02581 2.70466 D89 0.01043 0.00000 0.00000 -0.00164 -0.00190 0.00853 D90 -3.12254 -0.00001 0.00000 0.00425 0.00380 -3.11874 D91 -0.01018 0.00003 0.00000 -0.00535 -0.00495 -0.01514 D92 3.12466 -0.00003 0.00000 -0.00668 -0.00618 3.11847 Item Value Threshold Converged? Maximum Force 0.001376 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.277645 0.001800 NO RMS Displacement 0.064280 0.001200 NO Predicted change in Energy=-3.295812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606433 0.171552 0.073119 2 1 0 -2.080580 0.784298 -0.708826 3 6 0 -1.604155 -1.225489 -0.030377 4 1 0 -2.087242 -1.722095 -0.885246 5 6 0 -1.188114 0.745179 1.268234 6 1 0 -1.337877 1.823304 1.444932 7 6 0 -1.158278 -1.962906 1.069143 8 1 0 -1.306158 -3.054827 1.100498 9 6 0 -0.125392 0.098065 2.084226 10 1 0 0.861643 0.549750 1.786325 11 1 0 -0.273422 0.349854 3.169732 12 6 0 -0.058340 -1.413763 1.908378 13 1 0 -0.050719 -1.917019 2.911419 14 1 0 0.914431 -1.682590 1.408336 15 6 0 -2.809253 -0.006196 2.483225 16 1 0 -2.452623 0.636953 3.291177 17 6 0 -2.735192 -1.412174 2.437717 18 1 0 -2.283385 -2.055173 3.197116 19 8 0 -4.532403 1.454999 1.407499 20 8 0 -4.308873 -2.985471 1.292794 21 8 0 -4.626419 -0.767464 1.174652 22 6 0 -4.000320 0.393333 1.685616 23 6 0 -3.888399 -1.887561 1.624514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100777 0.000000 3 C 1.400871 2.174055 0.000000 4 H 2.176129 2.512603 1.100360 0.000000 5 C 1.390086 2.169514 2.396459 3.396078 0.000000 6 H 2.163857 2.503960 3.397437 4.308263 1.102725 7 C 2.397669 3.399844 1.396973 2.177292 2.715557 8 H 3.399293 4.314193 2.171211 2.515839 3.805537 9 C 2.498687 3.477760 2.900014 3.997450 1.487944 10 H 3.028120 3.864902 3.540062 4.581975 2.123233 11 H 3.376052 4.300904 3.807001 4.901608 2.146774 12 C 2.877150 3.971232 2.486717 3.466388 2.519366 13 H 3.852055 4.952133 3.397873 4.312782 3.328818 14 H 3.402264 4.420180 2.936343 3.777846 3.214714 15 C 2.699441 3.368239 3.042553 3.848663 2.160754 16 H 3.359841 4.019969 3.901450 4.810522 2.388094 17 C 3.061635 3.892780 2.721321 3.399702 2.900916 18 H 3.895629 4.833229 3.400947 4.100621 3.572419 19 O 3.462529 3.307584 4.222220 4.618378 3.421623 20 O 4.331002 4.814865 3.487666 3.357919 4.863896 21 O 3.348947 3.526578 3.285721 3.406159 3.757498 22 C 2.894828 3.093801 3.362562 3.839822 2.864700 23 C 3.442985 3.981396 2.897374 3.093613 3.788112 6 7 8 9 10 6 H 0.000000 7 C 3.809049 0.000000 8 H 4.890378 1.102335 0.000000 9 C 2.203466 2.518899 3.507514 0.000000 10 H 2.564445 3.302707 4.261771 1.125612 0.000000 11 H 2.505804 3.247199 4.115838 1.124115 1.800596 12 C 3.511495 1.488536 2.214229 1.523497 2.171785 13 H 4.218693 2.150064 2.479954 2.179539 2.860628 14 H 4.167195 2.118904 2.628462 2.169975 2.264730 15 C 2.567112 2.924732 3.669520 2.715360 3.777594 16 H 2.461444 3.656778 4.443275 2.676403 3.640953 17 C 3.661479 2.159388 2.555113 3.035925 4.148576 18 H 4.359669 2.408868 2.519938 3.245288 4.320551 19 O 3.215906 4.814694 5.553507 4.660577 5.482583 20 O 5.654580 3.319925 3.009666 5.257002 6.282961 21 O 4.195193 3.669907 4.032575 4.672870 5.676974 22 C 3.031723 3.742873 4.414825 3.906551 4.865521 23 C 4.506432 2.787055 2.881852 4.279518 5.341308 11 12 13 14 15 11 H 0.000000 12 C 2.178903 0.000000 13 H 2.292386 1.122237 0.000000 14 H 2.940125 1.126318 1.801591 0.000000 15 C 2.651132 3.143122 3.382914 4.222736 0.000000 16 H 2.201384 3.442406 3.526490 4.501380 1.092525 17 C 3.114627 2.728688 2.772302 3.801644 1.408663 18 H 3.134463 2.650109 2.255107 3.683012 2.232596 19 O 4.739803 5.338344 5.806701 6.285894 2.502303 20 O 5.561668 4.573428 4.679040 5.384585 3.541478 21 O 4.917045 4.671553 5.027412 5.620772 2.365161 22 C 4.011765 4.342168 4.737053 5.342388 1.488101 23 C 4.523470 3.869679 4.047812 4.812060 2.332697 16 17 18 19 20 16 H 0.000000 17 C 2.237669 0.000000 18 H 2.699080 1.092824 0.000000 19 O 2.922828 3.537230 4.536752 0.000000 20 O 4.534441 2.502515 2.931637 4.447571 0.000000 21 O 3.343271 2.363837 3.352367 2.236604 2.243735 22 C 2.243333 2.329390 3.350773 1.219670 3.415528 23 C 3.348490 1.489019 2.253273 3.410944 1.221574 21 22 23 21 O 0.000000 22 C 1.414403 0.000000 23 C 1.414803 2.284455 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 0.874228 -0.775938 1.407365 2 1 0 0.406692 -1.378855 2.200845 3 6 0 0.829421 0.622999 1.465728 4 1 0 0.315723 1.130292 2.296125 5 6 0 1.331605 -1.373104 0.238374 6 1 0 1.219960 -2.460642 0.094154 7 6 0 1.270177 1.339446 0.350393 8 1 0 1.087546 2.424355 0.281395 9 6 0 2.386796 -0.717539 -0.580641 10 1 0 3.382634 -1.126769 -0.252253 11 1 0 2.265871 -1.008389 -1.659723 12 6 0 2.401741 0.800496 -0.452622 13 1 0 2.410455 1.271647 -1.471130 14 1 0 3.356460 1.116968 0.054281 15 6 0 -0.291704 -0.714498 -1.026523 16 1 0 0.099558 -1.370859 -1.807366 17 6 0 -0.264061 0.693894 -1.025227 18 1 0 0.179779 1.327011 -1.797518 19 8 0 -1.984995 -2.196813 0.067564 20 8 0 -1.907552 2.250013 0.042485 21 8 0 -2.155034 0.027613 0.226976 22 6 0 -1.482860 -1.127550 -0.235966 23 6 0 -1.446014 1.156583 -0.246715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2543745 0.8597250 0.6515004 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 468.5833595515 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.012299 -0.001188 0.003285 Ang= -1.47 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) = -0.511573079953E-01 A.U. after 15 cycles NFock= 14 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 -0.001384199 -0.005503615 -0.003101810 2 1 -0.000004528 -0.000160109 -0.000030534 3 6 0.000686387 0.001918735 0.003092733 4 1 0.000042512 0.000185853 0.000215161 5 6 -0.000107941 0.002440600 0.001120345 6 1 -0.000583001 0.000077354 -0.000184348 7 6 -0.001520148 0.002342504 -0.003955201 8 1 0.000006905 0.000231352 -0.000154778 9 6 0.001426599 -0.001347063 0.002127158 10 1 0.000047105 -0.000233053 -0.000327104 11 1 0.000617516 -0.000175222 -0.000461387 12 6 0.001173301 0.000371962 0.001746523 13 1 0.000089472 0.000299331 0.000205814 14 1 -0.000011816 -0.000122594 0.000035057 15 6 0.000076979 -0.000523825 -0.000404931 16 1 0.000274595 -0.000112864 0.000708050 17 6 -0.000830547 -0.000228990 -0.001009715 18 1 -0.000088311 -0.000185118 -0.000102045 19 8 -0.000441974 0.001111351 -0.000481390 20 8 0.000424938 0.003112820 0.000272062 21 8 0.005466774 -0.001352501 0.003692319 22 6 -0.002512510 -0.004780410 -0.001705883 23 6 -0.002848106 0.002633501 -0.001296096 ------------------------------------------------------------------- Cartesian Forces: Max 0.005503615 RMS 0.001741504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005723592 RMS 0.000864011 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 10 17 18 21 24 25 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07080 0.00086 0.00290 0.00625 0.00758 Eigenvalues --- 0.01050 0.01086 0.01170 0.01421 0.01653 Eigenvalues --- 0.01868 0.02183 0.02365 0.02523 0.02937 Eigenvalues --- 0.03301 0.03392 0.03591 0.03737 0.03899 Eigenvalues --- 0.03944 0.04123 0.04283 0.04850 0.05262 Eigenvalues --- 0.05423 0.06087 0.06575 0.07027 0.07758 Eigenvalues --- 0.08569 0.08990 0.10543 0.10742 0.10845 Eigenvalues --- 0.12061 0.12551 0.15452 0.15831 0.21308 Eigenvalues --- 0.26116 0.28167 0.29010 0.30579 0.31352 Eigenvalues --- 0.32737 0.33900 0.37469 0.38545 0.38762 Eigenvalues --- 0.39370 0.39683 0.40112 0.40624 0.40967 Eigenvalues --- 0.41946 0.43258 0.44918 0.45961 0.52258 Eigenvalues --- 0.58700 0.96892 0.975201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 R2 1 0.54547 0.49835 -0.16036 -0.15566 0.14991 D12 R3 D73 D35 D19 1 0.14889 -0.14271 0.13725 -0.13284 0.12723 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00164 0.00027 -0.00062 -0.07080 2 R2 -0.04965 0.14991 -0.00058 0.00086 3 R3 0.05433 -0.14271 0.00007 0.00290 4 R4 -0.00161 0.00211 0.00013 0.00625 5 R5 0.05606 -0.15566 -0.00013 0.00758 6 R6 -0.00174 0.00230 0.00009 0.01050 7 R7 0.00659 -0.00769 0.00022 0.01086 8 R8 -0.35709 0.49835 0.00014 0.01170 9 R9 -0.00172 -0.00310 0.00015 0.01421 10 R10 -0.00142 -0.01922 -0.00021 0.01653 11 R11 -0.27519 0.54547 -0.00004 0.01868 12 R12 -0.00295 0.00138 0.00005 0.02183 13 R13 0.00734 -0.00097 0.00004 0.02365 14 R14 0.00944 0.01372 0.00016 0.02523 15 R15 0.21312 0.01425 -0.00027 0.02937 16 R16 -0.00278 0.00011 0.00014 0.03301 17 R17 -0.00299 0.00294 0.00028 0.03392 18 R18 -0.01647 0.00787 0.00024 0.03591 19 R19 0.04880 -0.16036 -0.00007 0.03737 20 R20 -0.00032 0.01307 -0.00009 0.03899 21 R21 -0.00121 -0.01057 0.00027 0.03944 22 R22 0.00302 0.00528 0.00006 0.04123 23 R23 0.00206 -0.00018 -0.00038 0.04283 24 R24 0.00196 -0.00378 -0.00001 0.04850 25 R25 0.00572 0.01112 0.00002 0.05262 26 R26 0.00069 0.01420 0.00017 0.05423 27 A1 0.01056 -0.03666 0.00038 0.06087 28 A2 0.01052 0.02891 -0.00043 0.06575 29 A3 -0.02035 0.01028 0.00009 0.07027 30 A4 0.01031 -0.04460 -0.00080 0.07758 31 A5 -0.01842 0.02670 0.00029 0.08569 32 A6 0.00948 0.02218 0.00024 0.08990 33 A7 -0.01314 0.03173 -0.00012 0.10543 34 A8 -0.02925 0.02545 -0.00079 0.10742 35 A9 0.05497 -0.04743 -0.00043 0.10845 36 A10 -0.00896 -0.00957 0.00037 0.12061 37 A11 0.00033 -0.02002 -0.00086 0.12551 38 A12 0.07771 -0.05659 -0.00089 0.15452 39 A13 -0.01398 0.01371 -0.00017 0.15831 40 A14 -0.03930 0.04459 0.00021 0.21308 41 A15 0.09080 -0.07507 0.00223 0.26116 42 A16 -0.00408 -0.00094 0.00045 0.28167 43 A17 0.03029 -0.01185 -0.00236 0.29010 44 A18 0.01924 -0.05443 0.00161 0.30579 45 A19 0.02813 -0.02093 -0.00189 0.31352 46 A20 -0.01604 -0.00964 0.00312 0.32737 47 A21 -0.02586 0.02539 0.00434 0.33900 48 A22 -0.00876 0.01586 0.00011 0.37469 49 A23 -0.00980 -0.02083 0.00002 0.38545 50 A24 0.03310 0.00899 0.00257 0.38762 51 A25 -0.08313 0.07933 0.00002 0.39370 52 A26 -0.00990 0.01054 -0.00028 0.39683 53 A27 0.01266 0.00002 0.00000 0.40112 54 A28 -0.00769 -0.00754 0.00174 0.40624 55 A29 0.00076 0.00972 0.00030 0.40967 56 A30 0.00363 -0.01244 0.00077 0.41946 57 A31 0.00090 -0.00171 0.00019 0.43258 58 A32 0.08799 -0.07912 0.00245 0.44918 59 A33 0.02233 -0.00990 -0.00256 0.45961 60 A34 0.04539 -0.02390 0.00351 0.52258 61 A35 -0.04831 0.02554 -0.00484 0.58700 62 A36 -0.03127 0.01136 -0.00409 0.96892 63 A37 -0.00198 0.02202 0.00047 0.97520 64 A38 -0.05853 0.04673 0.000001000.00000 65 A39 -0.01139 -0.00541 0.000001000.00000 66 A40 0.09782 -0.09228 0.000001000.00000 67 A41 0.05573 -0.03638 0.000001000.00000 68 A42 -0.03464 0.03528 0.000001000.00000 69 A43 -0.01324 0.03177 0.000001000.00000 70 A44 -0.02384 -0.00040 0.000001000.00000 71 A45 0.00269 -0.01969 0.000001000.00000 72 A46 -0.00610 0.00130 0.000001000.00000 73 A47 0.00297 -0.01524 0.000001000.00000 74 A48 0.00313 0.01397 0.000001000.00000 75 A49 -0.00894 0.01256 0.000001000.00000 76 A50 0.00981 -0.01838 0.000001000.00000 77 A51 -0.00081 0.00580 0.000001000.00000 78 D1 0.05903 -0.01470 0.000001000.00000 79 D2 0.04894 -0.04570 0.000001000.00000 80 D3 0.06486 0.00474 0.000001000.00000 81 D4 0.05477 -0.02625 0.000001000.00000 82 D5 -0.02480 0.02610 0.000001000.00000 83 D6 0.12564 -0.10938 0.000001000.00000 84 D7 0.00643 -0.01890 0.000001000.00000 85 D8 -0.03064 0.01324 0.000001000.00000 86 D9 0.11980 -0.12224 0.000001000.00000 87 D10 0.00059 -0.03176 0.000001000.00000 88 D11 -0.00718 -0.00587 0.000001000.00000 89 D12 -0.16312 0.14889 0.000001000.00000 90 D13 -0.09656 0.05173 0.000001000.00000 91 D14 -0.01738 -0.03034 0.000001000.00000 92 D15 -0.17332 0.12443 0.000001000.00000 93 D16 -0.10676 0.02726 0.000001000.00000 94 D17 -0.18158 0.10240 0.000001000.00000 95 D18 -0.18493 0.10459 0.000001000.00000 96 D19 -0.17245 0.12723 0.000001000.00000 97 D20 -0.03662 -0.03618 0.000001000.00000 98 D21 -0.03997 -0.03399 0.000001000.00000 99 D22 -0.02748 -0.01135 0.000001000.00000 100 D23 -0.07488 0.01677 0.000001000.00000 101 D24 -0.07823 0.01896 0.000001000.00000 102 D25 -0.06575 0.04160 0.000001000.00000 103 D26 0.01816 0.00701 0.000001000.00000 104 D27 0.03388 0.00993 0.000001000.00000 105 D28 0.00957 -0.00104 0.000001000.00000 106 D29 0.01820 0.02361 0.000001000.00000 107 D30 0.03392 0.02653 0.000001000.00000 108 D31 0.00961 0.01557 0.000001000.00000 109 D32 0.02512 -0.00110 0.000001000.00000 110 D33 0.04084 0.00182 0.000001000.00000 111 D34 0.01653 -0.00915 0.000001000.00000 112 D35 0.09866 -0.13284 0.000001000.00000 113 D36 0.10216 -0.11236 0.000001000.00000 114 D37 0.10558 -0.11857 0.000001000.00000 115 D38 -0.05383 0.01952 0.000001000.00000 116 D39 -0.05034 0.04000 0.000001000.00000 117 D40 -0.04691 0.03379 0.000001000.00000 118 D41 -0.01003 -0.02296 0.000001000.00000 119 D42 -0.00654 -0.00247 0.000001000.00000 120 D43 -0.00311 -0.00868 0.000001000.00000 121 D44 0.06170 -0.01049 0.000001000.00000 122 D45 0.06187 -0.00955 0.000001000.00000 123 D46 0.06685 0.00777 0.000001000.00000 124 D47 0.04661 -0.00344 0.000001000.00000 125 D48 0.04678 -0.00250 0.000001000.00000 126 D49 0.05176 0.01483 0.000001000.00000 127 D50 0.04166 0.01060 0.000001000.00000 128 D51 0.04182 0.01154 0.000001000.00000 129 D52 0.04680 0.02887 0.000001000.00000 130 D53 0.01784 0.05298 0.000001000.00000 131 D54 0.03805 0.03215 0.000001000.00000 132 D55 0.03883 0.02114 0.000001000.00000 133 D56 0.05945 -0.00240 0.000001000.00000 134 D57 0.04948 -0.01757 0.000001000.00000 135 D58 0.04586 -0.01383 0.000001000.00000 136 D59 0.04761 0.02232 0.000001000.00000 137 D60 0.03764 0.00715 0.000001000.00000 138 D61 0.03402 0.01089 0.000001000.00000 139 D62 0.04504 0.01009 0.000001000.00000 140 D63 0.03506 -0.00509 0.000001000.00000 141 D64 0.03145 -0.00134 0.000001000.00000 142 D65 -0.12237 0.05076 0.000001000.00000 143 D66 0.12023 -0.05034 0.000001000.00000 144 D67 -0.06594 0.09025 0.000001000.00000 145 D68 -0.04878 0.00631 0.000001000.00000 146 D69 0.05489 -0.10341 0.000001000.00000 147 D70 -0.10146 0.03615 0.000001000.00000 148 D71 -0.16155 0.10741 0.000001000.00000 149 D72 -0.05788 -0.00231 0.000001000.00000 150 D73 -0.21423 0.13725 0.000001000.00000 151 D74 0.01103 -0.01555 0.000001000.00000 152 D75 0.11470 -0.12527 0.000001000.00000 153 D76 -0.04165 0.01429 0.000001000.00000 154 D77 0.11208 -0.00851 0.000001000.00000 155 D78 0.11180 -0.01101 0.000001000.00000 156 D79 0.23514 -0.11341 0.000001000.00000 157 D80 0.23485 -0.11590 0.000001000.00000 158 D81 0.06932 0.00461 0.000001000.00000 159 D82 0.06903 0.00211 0.000001000.00000 160 D83 -0.01326 -0.01322 0.000001000.00000 161 D84 -0.00436 -0.01505 0.000001000.00000 162 D85 -0.00751 -0.02452 0.000001000.00000 163 D86 0.00139 -0.02635 0.000001000.00000 164 D87 -0.15801 0.11765 0.000001000.00000 165 D88 -0.14911 0.11582 0.000001000.00000 166 D89 -0.06786 -0.01866 0.000001000.00000 167 D90 -0.06798 -0.02055 0.000001000.00000 168 D91 0.04161 0.02802 0.000001000.00000 169 D92 0.04863 0.02664 0.000001000.00000 RFO step: Lambda0=5.376834367D-06 Lambda=-5.75206626D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03543174 RMS(Int)= 0.00082436 Iteration 2 RMS(Cart)= 0.00101153 RMS(Int)= 0.00025865 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00025865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08017 -0.00007 0.00000 -0.00022 -0.00022 2.07994 R2 2.64726 -0.00389 0.00000 -0.00739 -0.00711 2.64015 R3 2.62688 0.00279 0.00000 0.00554 0.00566 2.63255 R4 2.07938 -0.00027 0.00000 0.00045 0.00045 2.07983 R5 2.63990 -0.00273 0.00000 -0.00724 -0.00710 2.63280 R6 2.08385 0.00013 0.00000 -0.00064 -0.00064 2.08321 R7 2.81181 0.00203 0.00000 0.00608 0.00577 2.81758 R8 4.08323 -0.00039 0.00000 0.00390 0.00368 4.08691 R9 2.08311 -0.00023 0.00000 -0.00003 -0.00003 2.08308 R10 2.81292 0.00191 0.00000 0.00399 0.00396 2.81688 R11 4.08065 -0.00004 0.00000 0.00540 0.00529 4.08594 R12 2.12710 0.00003 0.00000 0.00069 0.00069 2.12779 R13 2.12427 -0.00053 0.00000 -0.00323 -0.00305 2.12122 R14 2.87899 -0.00086 0.00000 -0.00116 -0.00124 2.87775 R15 4.16001 0.00068 0.00000 0.04622 0.04657 4.20658 R16 2.12072 0.00005 0.00000 0.00004 0.00004 2.12076 R17 2.12843 0.00000 0.00000 -0.00018 -0.00018 2.12825 R18 2.06457 0.00074 0.00000 0.00118 0.00110 2.06567 R19 2.66199 -0.00127 0.00000 0.00034 0.00012 2.66210 R20 2.81210 0.00034 0.00000 0.00256 0.00257 2.81467 R21 2.06514 0.00000 0.00000 0.00007 0.00007 2.06521 R22 2.81384 -0.00114 0.00000 -0.00016 -0.00018 2.81366 R23 2.30484 0.00127 0.00000 0.00169 0.00169 2.30653 R24 2.30844 -0.00302 0.00000 -0.00193 -0.00193 2.30651 R25 2.67283 -0.00451 0.00000 -0.01072 -0.01070 2.66213 R26 2.67359 -0.00572 0.00000 -0.01119 -0.01118 2.66241 A1 2.09826 0.00007 0.00000 0.00160 0.00172 2.09999 A2 2.10673 0.00037 0.00000 -0.00031 -0.00018 2.10655 A3 2.06526 -0.00045 0.00000 -0.00109 -0.00134 2.06391 A4 2.10222 -0.00069 0.00000 -0.00215 -0.00204 2.10018 A5 2.05872 0.00124 0.00000 0.00429 0.00405 2.06277 A6 2.10990 -0.00054 0.00000 -0.00240 -0.00228 2.10762 A7 2.09479 0.00024 0.00000 -0.00123 -0.00116 2.09363 A8 2.10244 -0.00027 0.00000 -0.00617 -0.00622 2.09622 A9 1.68520 -0.00033 0.00000 -0.00032 -0.00008 1.68513 A10 2.02009 0.00015 0.00000 0.00729 0.00734 2.02743 A11 1.71933 -0.00003 0.00000 -0.00644 -0.00622 1.71311 A12 1.64713 0.00006 0.00000 0.00704 0.00639 1.65352 A13 2.09723 -0.00049 0.00000 -0.00261 -0.00258 2.09465 A14 2.07700 0.00078 0.00000 0.01201 0.01188 2.08888 A15 1.70230 0.00004 0.00000 -0.01097 -0.01075 1.69155 A16 2.03591 -0.00026 0.00000 -0.00518 -0.00507 2.03084 A17 1.70786 -0.00011 0.00000 0.00129 0.00143 1.70929 A18 1.65912 0.00001 0.00000 -0.00042 -0.00092 1.65819 A19 1.88245 0.00025 0.00000 -0.00561 -0.00534 1.87711 A20 1.91569 -0.00006 0.00000 0.00509 0.00479 1.92048 A21 1.98200 -0.00044 0.00000 0.00091 0.00035 1.98234 A22 1.85580 0.00005 0.00000 0.00171 0.00177 1.85757 A23 1.90611 -0.00016 0.00000 -0.00229 -0.00222 1.90389 A24 1.91721 0.00038 0.00000 0.00010 0.00059 1.91780 A25 1.78528 -0.00001 0.00000 -0.02676 -0.02784 1.75744 A26 1.98083 -0.00061 0.00000 0.00139 0.00052 1.98135 A27 1.92144 0.00057 0.00000 0.00144 0.00154 1.92298 A28 1.87533 -0.00003 0.00000 -0.00196 -0.00152 1.87380 A29 1.91999 0.00004 0.00000 -0.00137 -0.00102 1.91897 A30 1.90298 0.00015 0.00000 0.00037 0.00053 1.90351 A31 1.85867 -0.00009 0.00000 0.00003 -0.00011 1.85856 A32 1.53701 -0.00014 0.00000 0.00684 0.00678 1.54379 A33 1.86446 0.00003 0.00000 0.00950 0.00907 1.87353 A34 1.77804 0.00027 0.00000 -0.02228 -0.02187 1.75617 A35 2.20718 0.00026 0.00000 -0.00329 -0.00345 2.20372 A36 2.09393 0.00058 0.00000 0.00643 0.00668 2.10061 A37 1.86788 -0.00085 0.00000 -0.00106 -0.00106 1.86683 A38 1.77784 0.00020 0.00000 0.03292 0.03150 1.80934 A39 1.88959 -0.00019 0.00000 -0.00765 -0.00828 1.88131 A40 1.55923 -0.00009 0.00000 -0.00903 -0.00891 1.55032 A41 1.70925 0.00050 0.00000 0.02468 0.02514 1.73439 A42 2.19759 0.00041 0.00000 0.00341 0.00341 2.20100 A43 1.87086 -0.00078 0.00000 -0.00305 -0.00299 1.86787 A44 2.10813 0.00031 0.00000 -0.00305 -0.00308 2.10505 A45 1.87965 0.00150 0.00000 0.00482 0.00481 1.88446 A46 2.35335 0.00023 0.00000 -0.00138 -0.00138 2.35197 A47 1.90455 -0.00040 0.00000 -0.00160 -0.00162 1.90292 A48 2.02516 0.00018 0.00000 0.00307 0.00308 2.02824 A49 2.34875 0.00078 0.00000 0.00350 0.00352 2.35227 A50 1.90169 0.00053 0.00000 0.00098 0.00094 1.90263 A51 2.03270 -0.00131 0.00000 -0.00448 -0.00445 2.02825 D1 -0.01467 -0.00002 0.00000 0.00956 0.00955 -0.00512 D2 -2.98961 -0.00001 0.00000 0.01150 0.01154 -2.97807 D3 2.95600 -0.00002 0.00000 0.01085 0.01084 2.96684 D4 -0.01893 -0.00001 0.00000 0.01279 0.01282 -0.00611 D5 0.00949 0.00016 0.00000 0.00704 0.00696 0.01646 D6 -2.73406 -0.00021 0.00000 0.00571 0.00543 -2.72862 D7 1.82105 -0.00002 0.00000 -0.00110 -0.00074 1.82032 D8 -2.96032 0.00019 0.00000 0.00555 0.00548 -2.95484 D9 0.57931 -0.00018 0.00000 0.00421 0.00395 0.58327 D10 -1.14876 0.00001 0.00000 -0.00259 -0.00222 -1.15098 D11 2.95166 -0.00011 0.00000 0.00088 0.00086 2.95252 D12 -0.60443 -0.00008 0.00000 0.01111 0.01135 -0.59308 D13 1.14233 0.00013 0.00000 0.00698 0.00660 1.14893 D14 -0.02251 -0.00009 0.00000 0.00280 0.00283 -0.01968 D15 2.70459 -0.00006 0.00000 0.01302 0.01332 2.71791 D16 -1.83184 0.00015 0.00000 0.00890 0.00856 -1.82327 D17 1.62749 0.00017 0.00000 -0.05401 -0.05397 1.57352 D18 -2.64084 0.00034 0.00000 -0.05239 -0.05231 -2.69315 D19 -0.48740 0.00048 0.00000 -0.04774 -0.04764 -0.53503 D20 -1.13231 -0.00021 0.00000 -0.05359 -0.05373 -1.18604 D21 0.88254 -0.00005 0.00000 -0.05197 -0.05207 0.83047 D22 3.03599 0.00009 0.00000 -0.04732 -0.04740 2.98859 D23 -2.90615 -0.00024 0.00000 -0.05123 -0.05134 -2.95748 D24 -0.89129 -0.00007 0.00000 -0.04960 -0.04967 -0.94097 D25 1.26216 0.00007 0.00000 -0.04495 -0.04500 1.21715 D26 -2.98543 -0.00063 0.00000 -0.04244 -0.04280 -3.02822 D27 1.06964 -0.00087 0.00000 -0.04319 -0.04340 1.02624 D28 -0.88674 -0.00005 0.00000 -0.03617 -0.03631 -0.92305 D29 -0.86023 -0.00047 0.00000 -0.04525 -0.04542 -0.90564 D30 -3.08835 -0.00071 0.00000 -0.04601 -0.04602 -3.13436 D31 1.23846 0.00011 0.00000 -0.03899 -0.03893 1.19953 D32 1.17945 -0.00032 0.00000 -0.03737 -0.03761 1.14184 D33 -1.04867 -0.00055 0.00000 -0.03812 -0.03821 -1.08688 D34 -3.00505 0.00027 0.00000 -0.03111 -0.03112 -3.03617 D35 0.64632 -0.00016 0.00000 -0.05605 -0.05621 0.59011 D36 2.80695 -0.00011 0.00000 -0.05573 -0.05598 2.75097 D37 -1.45890 0.00006 0.00000 -0.05603 -0.05615 -1.51505 D38 -2.89545 -0.00019 0.00000 -0.04576 -0.04570 -2.94116 D39 -0.73483 -0.00015 0.00000 -0.04544 -0.04548 -0.78030 D40 1.28251 0.00002 0.00000 -0.04574 -0.04564 1.23686 D41 -1.12543 -0.00036 0.00000 -0.04551 -0.04554 -1.17096 D42 1.03520 -0.00032 0.00000 -0.04519 -0.04531 0.98989 D43 3.05253 -0.00015 0.00000 -0.04549 -0.04548 3.00706 D44 -0.93463 -0.00020 0.00000 -0.04726 -0.04711 -0.98173 D45 3.11678 -0.00056 0.00000 -0.04539 -0.04529 3.07148 D46 1.00472 -0.00089 0.00000 -0.04263 -0.04249 0.96222 D47 -3.06387 0.00033 0.00000 -0.04217 -0.04217 -3.10603 D48 0.98753 -0.00003 0.00000 -0.04031 -0.04035 0.94718 D49 -1.12452 -0.00037 0.00000 -0.03754 -0.03755 -1.16208 D50 1.16290 0.00061 0.00000 -0.03701 -0.03703 1.12587 D51 -1.06888 0.00025 0.00000 -0.03514 -0.03522 -1.10410 D52 3.10225 -0.00009 0.00000 -0.03238 -0.03242 3.06983 D53 0.50345 -0.00022 0.00000 0.05767 0.05716 0.56061 D54 2.53517 0.00007 0.00000 0.05457 0.05427 2.58943 D55 -1.68758 0.00011 0.00000 0.05288 0.05294 -1.63464 D56 -0.10695 0.00033 0.00000 0.07070 0.07060 -0.03635 D57 -2.26837 -0.00001 0.00000 0.06885 0.06898 -2.19939 D58 1.98260 0.00000 0.00000 0.06938 0.06938 2.05198 D59 -2.20853 0.00041 0.00000 0.07889 0.07875 -2.12978 D60 1.91324 0.00008 0.00000 0.07703 0.07713 1.99037 D61 -0.11898 0.00009 0.00000 0.07757 0.07753 -0.04145 D62 2.04566 0.00023 0.00000 0.07808 0.07756 2.12323 D63 -0.11575 -0.00011 0.00000 0.07623 0.07594 -0.03981 D64 -2.14797 -0.00010 0.00000 0.07676 0.07634 -2.07163 D65 0.48318 -0.00014 0.00000 -0.08708 -0.08705 0.39613 D66 1.17127 -0.00017 0.00000 0.05781 0.05803 1.22930 D67 -2.53203 -0.00045 0.00000 0.06249 0.06292 -2.46911 D68 -0.07653 0.00009 0.00000 0.05080 0.05085 -0.02568 D69 1.72018 0.00003 0.00000 0.03421 0.03391 1.75409 D70 -1.90440 -0.00006 0.00000 0.02733 0.02713 -1.87727 D71 -1.82789 0.00013 0.00000 0.03557 0.03613 -1.79176 D72 -0.03118 0.00007 0.00000 0.01898 0.01919 -0.01199 D73 2.62742 -0.00002 0.00000 0.01210 0.01241 2.63983 D74 1.81724 0.00005 0.00000 0.02926 0.02956 1.84681 D75 -2.66924 -0.00001 0.00000 0.01266 0.01262 -2.65661 D76 -0.01063 -0.00010 0.00000 0.00579 0.00584 -0.00479 D77 -1.20428 0.00000 0.00000 0.00397 0.00383 -1.20045 D78 1.95547 -0.00004 0.00000 -0.00273 -0.00294 1.95253 D79 0.44802 0.00015 0.00000 0.00044 0.00039 0.44841 D80 -2.67542 0.00010 0.00000 -0.00625 -0.00638 -2.68179 D81 3.12510 0.00015 0.00000 0.00311 0.00318 3.12828 D82 0.00166 0.00010 0.00000 -0.00359 -0.00359 -0.00193 D83 1.21339 0.00013 0.00000 -0.00756 -0.00725 1.20614 D84 -1.93824 0.00032 0.00000 -0.00665 -0.00630 -1.94453 D85 -3.11529 -0.00010 0.00000 -0.00706 -0.00721 -3.12249 D86 0.01627 0.00009 0.00000 -0.00614 -0.00625 0.01002 D87 -0.42690 -0.00013 0.00000 -0.01135 -0.01138 -0.43828 D88 2.70466 0.00006 0.00000 -0.01044 -0.01042 2.69424 D89 0.00853 -0.00004 0.00000 -0.00023 -0.00031 0.00822 D90 -3.11874 -0.00007 0.00000 -0.00547 -0.00562 -3.12436 D91 -0.01514 -0.00004 0.00000 0.00380 0.00392 -0.01121 D92 3.11847 0.00012 0.00000 0.00457 0.00473 3.12320 Item Value Threshold Converged? Maximum Force 0.005724 0.000450 NO RMS Force 0.000864 0.000300 NO Maximum Displacement 0.148704 0.001800 NO RMS Displacement 0.035399 0.001200 NO Predicted change in Energy=-3.319477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.623366 0.156122 0.072080 2 1 0 -2.116470 0.756076 -0.707890 3 6 0 -1.592953 -1.237367 -0.023719 4 1 0 -2.065966 -1.746259 -0.877301 5 6 0 -1.203983 0.744553 1.263109 6 1 0 -1.379137 1.818808 1.437894 7 6 0 -1.137578 -1.962790 1.075118 8 1 0 -1.265794 -3.057221 1.104857 9 6 0 -0.113694 0.117418 2.063763 10 1 0 0.862097 0.551959 1.707635 11 1 0 -0.214618 0.406413 3.143719 12 6 0 -0.059391 -1.399114 1.936372 13 1 0 -0.091112 -1.870258 2.954450 14 1 0 0.925931 -1.694687 1.477950 15 6 0 -2.801245 -0.031495 2.497524 16 1 0 -2.426546 0.585384 3.318463 17 6 0 -2.747291 -1.437024 2.419532 18 1 0 -2.313054 -2.107249 3.165578 19 8 0 -4.506741 1.478308 1.458206 20 8 0 -4.343456 -2.951308 1.225459 21 8 0 -4.626595 -0.735197 1.176830 22 6 0 -3.990385 0.401929 1.712300 23 6 0 -3.906152 -1.872442 1.592277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100659 0.000000 3 C 1.397109 2.171629 0.000000 4 H 2.171699 2.508571 1.100597 0.000000 5 C 1.393083 2.172004 2.394834 3.395367 0.000000 6 H 2.165553 2.505484 3.394442 4.305992 1.102385 7 C 2.394132 3.395524 1.393216 2.172725 2.714675 8 H 3.394121 4.307079 2.166238 2.507558 3.805569 9 C 2.499481 3.478657 2.895035 3.991806 1.490999 10 H 3.001541 3.840349 3.496648 4.531805 2.122118 11 H 3.388536 4.309779 3.825504 4.922406 2.151715 12 C 2.887968 3.983533 2.493980 3.473271 2.521643 13 H 3.842144 4.940894 3.394933 4.312510 3.307016 14 H 3.449765 4.476644 2.967984 3.808059 3.245395 15 C 2.702846 3.371032 3.044792 3.856228 2.162701 16 H 3.371700 4.041880 3.897112 4.813628 2.396763 17 C 3.051533 3.871484 2.709583 3.380672 2.911768 18 H 3.894643 4.820894 3.383320 4.066477 3.603083 19 O 3.461701 3.305599 4.249841 4.670097 3.388904 20 O 4.287808 4.737299 3.473228 3.325764 4.849443 21 O 3.321793 3.475167 3.300981 3.434897 3.729795 22 C 2.890246 3.081281 3.383598 3.876098 2.843097 23 C 3.411332 3.924644 2.892344 3.082373 3.776073 6 7 8 9 10 6 H 0.000000 7 C 3.806631 0.000000 8 H 4.888703 1.102317 0.000000 9 C 2.210834 2.520520 3.510721 0.000000 10 H 2.588589 3.274560 4.232900 1.125976 0.000000 11 H 2.502159 3.277817 4.154358 1.122501 1.800788 12 C 3.513578 1.490629 2.212723 1.522841 2.169827 13 H 4.191438 2.153031 2.491938 2.178230 2.886224 14 H 4.202332 2.119486 2.607557 2.169728 2.259259 15 C 2.562972 2.919062 3.667717 2.726399 3.792679 16 H 2.480915 3.631422 4.417688 2.672555 3.662111 17 C 3.665502 2.162188 2.558953 3.078749 4.182169 18 H 4.389877 2.402630 2.499154 3.316673 4.390737 19 O 3.146150 4.831064 5.585662 4.638705 5.453876 20 O 5.620171 3.358188 3.081845 5.292515 6.293104 21 O 4.139695 3.700077 4.085579 4.677593 5.662531 22 C 2.983531 3.759841 4.445009 3.902974 4.854803 23 C 4.476043 2.817910 2.934752 4.308663 5.350441 11 12 13 14 15 11 H 0.000000 12 C 2.177546 0.000000 13 H 2.287860 1.122259 0.000000 14 H 2.913805 1.126221 1.801459 0.000000 15 C 2.701845 3.114969 3.306758 4.206849 0.000000 16 H 2.226026 3.384055 3.408362 4.452563 1.093106 17 C 3.215142 2.731243 2.743923 3.800727 1.408725 18 H 3.274509 2.662968 2.244497 3.675503 2.234587 19 O 4.734156 5.318564 5.740158 6.291440 2.503678 20 O 5.656970 4.611715 4.715984 5.423033 3.538626 21 O 4.963613 4.677290 5.001889 5.642857 2.360367 22 C 4.037994 4.329743 4.680822 5.349849 1.489459 23 C 4.607339 3.891016 4.050932 4.836703 2.330102 16 17 18 19 20 16 H 0.000000 17 C 2.236312 0.000000 18 H 2.699357 1.092862 0.000000 19 O 2.930031 3.538216 4.536915 0.000000 20 O 4.534689 2.503320 2.932410 4.438731 0.000000 21 O 3.342266 2.359799 3.345163 2.234534 2.234655 22 C 2.249224 2.329637 3.349840 1.220565 3.406740 23 C 3.348113 1.488925 2.251304 3.406788 1.220550 21 22 23 21 O 0.000000 22 C 1.408739 0.000000 23 C 1.408886 2.279093 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 0.852598 -0.724392 1.425762 2 1 0 0.362798 -1.296402 2.228476 3 6 0 0.837991 0.672506 1.445173 4 1 0 0.332516 1.211780 2.260644 5 6 0 1.313679 -1.363150 0.276817 6 1 0 1.175349 -2.450383 0.158322 7 6 0 1.292576 1.351152 0.316527 8 1 0 1.131203 2.437677 0.224195 9 6 0 2.399831 -0.746049 -0.537146 10 1 0 3.381283 -1.129120 -0.139868 11 1 0 2.329481 -1.096549 -1.601199 12 6 0 2.404663 0.776132 -0.492541 13 1 0 2.378731 1.189836 -1.535441 14 1 0 3.371022 1.127596 -0.033197 15 6 0 -0.281839 -0.706986 -1.027425 16 1 0 0.128076 -1.355396 -1.806152 17 6 0 -0.272937 0.701710 -1.026026 18 1 0 0.155184 1.343818 -1.799819 19 8 0 -1.960257 -2.211651 0.062208 20 8 0 -1.938690 2.227019 0.053469 21 8 0 -2.154089 0.008934 0.218958 22 6 0 -1.472456 -1.134764 -0.241344 23 6 0 -1.460998 1.144296 -0.245304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579796 0.8581922 0.6510243 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 468.6356293757 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006883 0.000793 -0.001666 Ang= 0.82 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) = -0.514805548368E-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 0.000075896 0.000140422 0.000089781 2 1 0.000011490 0.000010039 -0.000008570 3 6 -0.000082691 -0.000112864 -0.000002137 4 1 -0.000001837 -0.000010538 -0.000010155 5 6 0.000067199 -0.000166692 0.000146961 6 1 -0.000051141 -0.000022104 -0.000003252 7 6 0.000191724 0.000101324 0.000068898 8 1 0.000042327 0.000006822 0.000002238 9 6 -0.000195616 0.000117300 -0.000199759 10 1 -0.000033649 0.000003075 -0.000076614 11 1 0.000035817 0.000139992 0.000007113 12 6 -0.000132112 -0.000087234 -0.000020687 13 1 -0.000098725 -0.000009716 -0.000012329 14 1 0.000023119 -0.000065293 0.000092077 15 6 0.000161106 -0.000089379 0.000006946 16 1 0.000055480 -0.000182087 -0.000015797 17 6 0.000027315 0.000182568 0.000005546 18 1 0.000004350 -0.000011638 -0.000029764 19 8 0.000026417 0.000013028 0.000000751 20 8 -0.000023753 -0.000140647 -0.000023766 21 8 -0.000153939 0.000012865 -0.000080920 22 6 0.000004299 0.000140810 0.000057457 23 6 0.000046924 0.000029950 0.000005984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199759 RMS 0.000086561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228786 RMS 0.000043030 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 10 11 17 18 19 21 23 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 --- -0.07060 0.00083 0.00288 0.00732 0.00761 Eigenvalues --- 0.00974 0.01115 0.01197 0.01422 0.01651 Eigenvalues --- 0.01869 0.02181 0.02363 0.02521 0.02923 Eigenvalues --- 0.03300 0.03394 0.03562 0.03730 0.03898 Eigenvalues --- 0.03942 0.04104 0.04278 0.04842 0.05257 Eigenvalues --- 0.05410 0.06082 0.06586 0.07029 0.07733 Eigenvalues --- 0.08556 0.08961 0.10538 0.10746 0.10845 Eigenvalues --- 0.12032 0.12544 0.15405 0.15835 0.21290 Eigenvalues --- 0.26112 0.28154 0.28965 0.30557 0.31305 Eigenvalues --- 0.32732 0.33836 0.37527 0.38480 0.38752 Eigenvalues --- 0.39386 0.39696 0.40112 0.40644 0.40971 Eigenvalues --- 0.41963 0.43219 0.44912 0.45975 0.52377 Eigenvalues --- 0.58760 0.96937 0.975661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 R2 1 0.54491 0.49912 -0.16041 -0.15506 0.14966 D12 R3 D73 D35 D19 1 0.14950 -0.14272 0.13601 -0.13322 0.12702 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00184 0.00026 0.00001 -0.07060 2 R2 -0.04921 0.14966 -0.00024 0.00083 3 R3 0.05459 -0.14272 -0.00003 0.00288 4 R4 -0.00184 0.00212 -0.00002 0.00732 5 R5 0.05692 -0.15506 0.00004 0.00761 6 R6 -0.00195 0.00225 0.00002 0.00974 7 R7 0.00517 -0.00668 0.00003 0.01115 8 R8 -0.35693 0.49912 -0.00005 0.01197 9 R9 -0.00194 -0.00313 -0.00005 0.01422 10 R10 0.00045 -0.02104 0.00002 0.01651 11 R11 -0.27687 0.54491 0.00002 0.01869 12 R12 -0.00337 0.00143 0.00001 0.02181 13 R13 0.00739 -0.00229 0.00000 0.02363 14 R14 0.00947 0.01334 0.00000 0.02521 15 R15 0.20996 0.02114 -0.00003 0.02923 16 R16 -0.00314 0.00012 0.00002 0.03300 17 R17 -0.00338 0.00293 -0.00003 0.03394 18 R18 -0.01691 0.00930 0.00001 0.03562 19 R19 0.04883 -0.16041 0.00000 0.03730 20 R20 -0.00032 0.01359 0.00000 0.03898 21 R21 -0.00138 -0.01057 -0.00002 0.03942 22 R22 0.00351 0.00484 0.00002 0.04104 23 R23 0.00228 -0.00004 -0.00001 0.04278 24 R24 0.00228 -0.00385 0.00000 0.04842 25 R25 0.00627 0.01125 0.00000 0.05257 26 R26 0.00142 0.01384 -0.00001 0.05410 27 A1 0.01077 -0.03618 0.00002 0.06082 28 A2 0.01077 0.02929 0.00006 0.06586 29 A3 -0.02070 0.00940 -0.00003 0.07029 30 A4 0.01048 -0.04497 -0.00003 0.07733 31 A5 -0.01852 0.02743 -0.00003 0.08556 32 A6 0.00956 0.02188 0.00004 0.08961 33 A7 -0.01313 0.03205 0.00002 0.10538 34 A8 -0.02956 0.02604 0.00004 0.10746 35 A9 0.05564 -0.04894 0.00001 0.10845 36 A10 -0.00893 -0.01029 0.00000 0.12032 37 A11 0.00172 -0.01993 -0.00003 0.12544 38 A12 0.07648 -0.05562 -0.00004 0.15405 39 A13 -0.01311 0.01237 -0.00005 0.15835 40 A14 -0.03913 0.04344 0.00006 0.21290 41 A15 0.09120 -0.07332 -0.00018 0.26112 42 A16 -0.00372 -0.00038 0.00006 0.28154 43 A17 0.03014 -0.01143 0.00017 0.28965 44 A18 0.01931 -0.05544 0.00000 0.30557 45 A19 0.02991 -0.02179 -0.00004 0.31305 46 A20 -0.01734 -0.01060 -0.00020 0.32732 47 A21 -0.02795 0.02764 -0.00022 0.33836 48 A22 -0.00913 0.01700 0.00001 0.37527 49 A23 -0.01048 -0.02159 -0.00008 0.38480 50 A24 0.03576 0.00799 -0.00007 0.38752 51 A25 -0.08064 0.07635 -0.00003 0.39386 52 A26 -0.00959 0.00804 0.00005 0.39696 53 A27 0.01233 0.00074 0.00000 0.40112 54 A28 -0.00762 -0.00657 -0.00008 0.40644 55 A29 0.00115 0.01024 -0.00002 0.40971 56 A30 0.00289 -0.01163 -0.00007 0.41963 57 A31 0.00120 -0.00212 -0.00003 0.43219 58 A32 0.08860 -0.08088 -0.00007 0.44912 59 A33 0.02287 -0.00964 0.00002 0.45975 60 A34 0.04553 -0.02272 -0.00009 0.52377 61 A35 -0.05075 0.02760 -0.00005 0.58760 62 A36 -0.02948 0.01019 0.00016 0.96937 63 A37 -0.00114 0.02094 0.00002 0.97566 64 A38 -0.06581 0.04910 0.000001000.00000 65 A39 -0.00981 -0.00586 0.000001000.00000 66 A40 0.09638 -0.09002 0.000001000.00000 67 A41 0.05641 -0.03809 0.000001000.00000 68 A42 -0.03455 0.03410 0.000001000.00000 69 A43 -0.01388 0.03276 0.000001000.00000 70 A44 -0.02443 0.00042 0.000001000.00000 71 A45 0.00222 -0.01975 0.000001000.00000 72 A46 -0.00660 0.00099 0.000001000.00000 73 A47 0.00289 -0.01480 0.000001000.00000 74 A48 0.00371 0.01384 0.000001000.00000 75 A49 -0.00991 0.01282 0.000001000.00000 76 A50 0.01032 -0.01881 0.000001000.00000 77 A51 -0.00035 0.00597 0.000001000.00000 78 D1 0.05899 -0.01376 0.000001000.00000 79 D2 0.04804 -0.04483 0.000001000.00000 80 D3 0.06554 0.00579 0.000001000.00000 81 D4 0.05460 -0.02527 0.000001000.00000 82 D5 -0.02560 0.02561 0.000001000.00000 83 D6 0.12492 -0.10963 0.000001000.00000 84 D7 0.00756 -0.02010 0.000001000.00000 85 D8 -0.03216 0.01261 0.000001000.00000 86 D9 0.11835 -0.12264 0.000001000.00000 87 D10 0.00100 -0.03310 0.000001000.00000 88 D11 -0.00688 -0.00574 0.000001000.00000 89 D12 -0.16455 0.14950 0.000001000.00000 90 D13 -0.09591 0.05019 0.000001000.00000 91 D14 -0.01795 -0.03022 0.000001000.00000 92 D15 -0.17562 0.12502 0.000001000.00000 93 D16 -0.10698 0.02571 0.000001000.00000 94 D17 -0.17897 0.10203 0.000001000.00000 95 D18 -0.18231 0.10454 0.000001000.00000 96 D19 -0.16905 0.12702 0.000001000.00000 97 D20 -0.03326 -0.03720 0.000001000.00000 98 D21 -0.03659 -0.03469 0.000001000.00000 99 D22 -0.02334 -0.01221 0.000001000.00000 100 D23 -0.07319 0.01602 0.000001000.00000 101 D24 -0.07652 0.01853 0.000001000.00000 102 D25 -0.06326 0.04102 0.000001000.00000 103 D26 0.01932 0.00760 0.000001000.00000 104 D27 0.03565 0.01036 0.000001000.00000 105 D28 0.01075 -0.00013 0.000001000.00000 106 D29 0.01941 0.02462 0.000001000.00000 107 D30 0.03575 0.02738 0.000001000.00000 108 D31 0.01084 0.01688 0.000001000.00000 109 D32 0.02617 -0.00060 0.000001000.00000 110 D33 0.04250 0.00216 0.000001000.00000 111 D34 0.01760 -0.00834 0.000001000.00000 112 D35 0.10136 -0.13322 0.000001000.00000 113 D36 0.10533 -0.11329 0.000001000.00000 114 D37 0.10895 -0.11908 0.000001000.00000 115 D38 -0.05244 0.01892 0.000001000.00000 116 D39 -0.04847 0.03885 0.000001000.00000 117 D40 -0.04485 0.03306 0.000001000.00000 118 D41 -0.00892 -0.02310 0.000001000.00000 119 D42 -0.00495 -0.00317 0.000001000.00000 120 D43 -0.00133 -0.00896 0.000001000.00000 121 D44 0.06314 -0.00939 0.000001000.00000 122 D45 0.06483 -0.00958 0.000001000.00000 123 D46 0.06809 0.00905 0.000001000.00000 124 D47 0.04803 -0.00207 0.000001000.00000 125 D48 0.04972 -0.00226 0.000001000.00000 126 D49 0.05298 0.01637 0.000001000.00000 127 D50 0.04276 0.01152 0.000001000.00000 128 D51 0.04444 0.01133 0.000001000.00000 129 D52 0.04770 0.02996 0.000001000.00000 130 D53 0.01124 0.05416 0.000001000.00000 131 D54 0.03266 0.03245 0.000001000.00000 132 D55 0.03387 0.02066 0.000001000.00000 133 D56 0.05548 -0.00188 0.000001000.00000 134 D57 0.04542 -0.01660 0.000001000.00000 135 D58 0.04165 -0.01313 0.000001000.00000 136 D59 0.04304 0.02299 0.000001000.00000 137 D60 0.03298 0.00827 0.000001000.00000 138 D61 0.02921 0.01174 0.000001000.00000 139 D62 0.03986 0.01041 0.000001000.00000 140 D63 0.02980 -0.00430 0.000001000.00000 141 D64 0.02603 -0.00083 0.000001000.00000 142 D65 -0.11516 0.04804 0.000001000.00000 143 D66 0.12051 -0.05381 0.000001000.00000 144 D67 -0.06715 0.08750 0.000001000.00000 145 D68 -0.04892 0.00237 0.000001000.00000 146 D69 0.05446 -0.10553 0.000001000.00000 147 D70 -0.10264 0.03391 0.000001000.00000 148 D71 -0.16122 0.10447 0.000001000.00000 149 D72 -0.05784 -0.00343 0.000001000.00000 150 D73 -0.21495 0.13601 0.000001000.00000 151 D74 0.01146 -0.01842 0.000001000.00000 152 D75 0.11484 -0.12633 0.000001000.00000 153 D76 -0.04227 0.01312 0.000001000.00000 154 D77 0.11318 -0.00705 0.000001000.00000 155 D78 0.11330 -0.00993 0.000001000.00000 156 D79 0.23845 -0.11397 0.000001000.00000 157 D80 0.23857 -0.11684 0.000001000.00000 158 D81 0.07009 0.00589 0.000001000.00000 159 D82 0.07021 0.00302 0.000001000.00000 160 D83 -0.01527 -0.01168 0.000001000.00000 161 D84 -0.00619 -0.01365 0.000001000.00000 162 D85 -0.00776 -0.02330 0.000001000.00000 163 D86 0.00132 -0.02527 0.000001000.00000 164 D87 -0.15810 0.11757 0.000001000.00000 165 D88 -0.14902 0.11560 0.000001000.00000 166 D89 -0.06926 -0.01901 0.000001000.00000 167 D90 -0.06908 -0.02123 0.000001000.00000 168 D91 0.04272 0.02744 0.000001000.00000 169 D92 0.04983 0.02596 0.000001000.00000 RFO step: Lambda0=2.255187981D-09 Lambda=-6.46517412D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02321038 RMS(Int)= 0.00035282 Iteration 2 RMS(Cart)= 0.00044011 RMS(Int)= 0.00011095 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07994 0.00001 0.00000 -0.00006 -0.00006 2.07988 R2 2.64015 0.00008 0.00000 0.00142 0.00155 2.64171 R3 2.63255 -0.00010 0.00000 -0.00067 -0.00063 2.63192 R4 2.07983 0.00001 0.00000 0.00002 0.00002 2.07984 R5 2.63280 -0.00001 0.00000 0.00018 0.00026 2.63306 R6 2.08321 -0.00001 0.00000 0.00010 0.00010 2.08331 R7 2.81758 -0.00023 0.00000 -0.00201 -0.00214 2.81544 R8 4.08691 -0.00005 0.00000 -0.00644 -0.00658 4.08033 R9 2.08308 -0.00001 0.00000 0.00009 0.00009 2.08317 R10 2.81688 -0.00018 0.00000 -0.00119 -0.00121 2.81567 R11 4.08594 -0.00004 0.00000 0.00372 0.00368 4.08962 R12 2.12779 0.00000 0.00000 0.00033 0.00033 2.12812 R13 2.12122 0.00002 0.00000 0.00004 0.00011 2.12133 R14 2.87775 0.00007 0.00000 0.00082 0.00075 2.87850 R15 4.20658 -0.00010 0.00000 0.00766 0.00782 4.21440 R16 2.12076 0.00000 0.00000 0.00047 0.00047 2.12123 R17 2.12825 0.00000 0.00000 -0.00020 -0.00020 2.12805 R18 2.06567 -0.00010 0.00000 -0.00045 -0.00045 2.06522 R19 2.66210 -0.00014 0.00000 -0.00066 -0.00073 2.66138 R20 2.81467 0.00005 0.00000 -0.00073 -0.00072 2.81395 R21 2.06521 -0.00001 0.00000 0.00010 0.00010 2.06531 R22 2.81366 0.00008 0.00000 0.00077 0.00076 2.81442 R23 2.30653 0.00000 0.00000 -0.00028 -0.00028 2.30626 R24 2.30651 0.00014 0.00000 0.00042 0.00042 2.30693 R25 2.66213 0.00011 0.00000 0.00197 0.00198 2.66411 R26 2.66241 0.00013 0.00000 0.00157 0.00157 2.66398 A1 2.09999 0.00001 0.00000 -0.00003 0.00003 2.10002 A2 2.10655 0.00000 0.00000 0.00076 0.00082 2.10737 A3 2.06391 0.00000 0.00000 -0.00058 -0.00071 2.06320 A4 2.10018 0.00003 0.00000 0.00024 0.00028 2.10046 A5 2.06277 -0.00005 0.00000 -0.00003 -0.00012 2.06265 A6 2.10762 0.00002 0.00000 -0.00025 -0.00021 2.10741 A7 2.09363 -0.00001 0.00000 -0.00047 -0.00044 2.09320 A8 2.09622 0.00001 0.00000 -0.00403 -0.00409 2.09213 A9 1.68513 0.00001 0.00000 0.00653 0.00665 1.69178 A10 2.02743 0.00000 0.00000 0.00201 0.00203 2.02946 A11 1.71311 -0.00001 0.00000 -0.00230 -0.00223 1.71088 A12 1.65352 0.00001 0.00000 0.00205 0.00179 1.65531 A13 2.09465 -0.00001 0.00000 -0.00027 -0.00025 2.09440 A14 2.08888 0.00003 0.00000 0.00530 0.00525 2.09413 A15 1.69155 -0.00002 0.00000 -0.00406 -0.00395 1.68760 A16 2.03084 -0.00002 0.00000 -0.00210 -0.00207 2.02877 A17 1.70929 0.00001 0.00000 0.00128 0.00135 1.71065 A18 1.65819 -0.00001 0.00000 -0.00463 -0.00487 1.65333 A19 1.87711 -0.00003 0.00000 -0.00209 -0.00198 1.87513 A20 1.92048 0.00001 0.00000 0.00182 0.00172 1.92220 A21 1.98234 0.00003 0.00000 -0.00073 -0.00097 1.98137 A22 1.85757 -0.00001 0.00000 -0.00024 -0.00020 1.85736 A23 1.90389 0.00003 0.00000 0.00021 0.00025 1.90413 A24 1.91780 -0.00003 0.00000 0.00098 0.00115 1.91895 A25 1.75744 -0.00002 0.00000 -0.01617 -0.01664 1.74080 A26 1.98135 -0.00003 0.00000 0.00166 0.00129 1.98265 A27 1.92298 -0.00001 0.00000 -0.00307 -0.00301 1.91997 A28 1.87380 -0.00001 0.00000 0.00240 0.00256 1.87636 A29 1.91897 0.00003 0.00000 0.00026 0.00039 1.91936 A30 1.90351 0.00003 0.00000 0.00004 0.00013 1.90364 A31 1.85856 -0.00001 0.00000 -0.00141 -0.00146 1.85710 A32 1.54379 0.00002 0.00000 0.00517 0.00511 1.54890 A33 1.87353 -0.00001 0.00000 0.00645 0.00627 1.87981 A34 1.75617 -0.00001 0.00000 -0.01369 -0.01349 1.74268 A35 2.20372 -0.00002 0.00000 -0.00327 -0.00330 2.20043 A36 2.10061 -0.00003 0.00000 0.00273 0.00282 2.10343 A37 1.86683 0.00005 0.00000 0.00090 0.00089 1.86772 A38 1.80934 0.00002 0.00000 0.02102 0.02044 1.82978 A39 1.88131 0.00003 0.00000 -0.00549 -0.00578 1.87553 A40 1.55032 -0.00003 0.00000 -0.00719 -0.00716 1.54316 A41 1.73439 0.00000 0.00000 0.01541 0.01562 1.75002 A42 2.20100 -0.00001 0.00000 0.00149 0.00151 2.20250 A43 1.86787 0.00002 0.00000 -0.00002 -0.00001 1.86786 A44 2.10505 -0.00001 0.00000 -0.00201 -0.00202 2.10303 A45 1.88446 -0.00008 0.00000 -0.00077 -0.00078 1.88368 A46 2.35197 -0.00003 0.00000 0.00000 0.00000 2.35198 A47 1.90292 0.00001 0.00000 -0.00005 -0.00006 1.90287 A48 2.02824 0.00003 0.00000 0.00007 0.00007 2.02831 A49 2.35227 -0.00004 0.00000 -0.00081 -0.00080 2.35147 A50 1.90263 0.00001 0.00000 -0.00001 -0.00003 1.90261 A51 2.02825 0.00004 0.00000 0.00080 0.00081 2.02905 D1 -0.00512 0.00000 0.00000 0.00474 0.00475 -0.00037 D2 -2.97807 0.00000 0.00000 0.00507 0.00509 -2.97298 D3 2.96684 0.00000 0.00000 0.00582 0.00581 2.97265 D4 -0.00611 0.00000 0.00000 0.00615 0.00615 0.00004 D5 0.01646 0.00000 0.00000 0.00200 0.00198 0.01844 D6 -2.72862 0.00002 0.00000 0.00873 0.00861 -2.72002 D7 1.82032 0.00000 0.00000 0.00321 0.00337 1.82368 D8 -2.95484 0.00000 0.00000 0.00100 0.00100 -2.95384 D9 0.58327 0.00002 0.00000 0.00773 0.00762 0.59089 D10 -1.15098 0.00000 0.00000 0.00221 0.00238 -1.14860 D11 2.95252 0.00000 0.00000 -0.00013 -0.00013 2.95240 D12 -0.59308 0.00001 0.00000 0.00763 0.00773 -0.58535 D13 1.14893 0.00000 0.00000 0.00095 0.00079 1.14972 D14 -0.01968 -0.00001 0.00000 0.00015 0.00017 -0.01951 D15 2.71791 0.00001 0.00000 0.00791 0.00803 2.72593 D16 -1.82327 -0.00001 0.00000 0.00122 0.00108 -1.82219 D17 1.57352 -0.00002 0.00000 -0.03744 -0.03739 1.53613 D18 -2.69315 -0.00004 0.00000 -0.03793 -0.03783 -2.73098 D19 -0.53503 -0.00005 0.00000 -0.03578 -0.03571 -0.57074 D20 -1.18604 -0.00001 0.00000 -0.03047 -0.03052 -1.21656 D21 0.83047 -0.00002 0.00000 -0.03097 -0.03096 0.79951 D22 2.98859 -0.00004 0.00000 -0.02882 -0.02884 2.95975 D23 -2.95748 0.00000 0.00000 -0.02931 -0.02931 -2.98680 D24 -0.94097 -0.00002 0.00000 -0.02980 -0.02975 -0.97072 D25 1.21715 -0.00004 0.00000 -0.02766 -0.02764 1.18952 D26 -3.02822 -0.00001 0.00000 -0.02985 -0.02996 -3.05819 D27 1.02624 0.00001 0.00000 -0.02963 -0.02972 0.99652 D28 -0.92305 -0.00003 0.00000 -0.02710 -0.02715 -0.95020 D29 -0.90564 -0.00002 0.00000 -0.02929 -0.02932 -0.93497 D30 -3.13436 0.00000 0.00000 -0.02907 -0.02908 3.11974 D31 1.19953 -0.00005 0.00000 -0.02654 -0.02651 1.17302 D32 1.14184 -0.00002 0.00000 -0.02720 -0.02725 1.11459 D33 -1.08688 -0.00001 0.00000 -0.02698 -0.02700 -1.11389 D34 -3.03617 -0.00005 0.00000 -0.02445 -0.02444 -3.06061 D35 0.59011 -0.00003 0.00000 -0.03553 -0.03556 0.55455 D36 2.75097 -0.00002 0.00000 -0.03633 -0.03642 2.71455 D37 -1.51505 -0.00004 0.00000 -0.03827 -0.03831 -1.55336 D38 -2.94116 -0.00002 0.00000 -0.02770 -0.02766 -2.96881 D39 -0.78030 -0.00001 0.00000 -0.02851 -0.02852 -0.80882 D40 1.23686 -0.00003 0.00000 -0.03045 -0.03040 1.20646 D41 -1.17096 -0.00001 0.00000 -0.02907 -0.02905 -1.20001 D42 0.98989 0.00000 0.00000 -0.02988 -0.02991 0.95998 D43 3.00706 -0.00003 0.00000 -0.03181 -0.03179 2.97526 D44 -0.98173 -0.00004 0.00000 -0.02954 -0.02945 -1.01119 D45 3.07148 -0.00003 0.00000 -0.02712 -0.02708 3.04440 D46 0.96222 -0.00001 0.00000 -0.02493 -0.02486 0.93736 D47 -3.10603 -0.00004 0.00000 -0.02859 -0.02856 -3.13460 D48 0.94718 -0.00002 0.00000 -0.02617 -0.02619 0.92099 D49 -1.16208 0.00000 0.00000 -0.02398 -0.02397 -1.18605 D50 1.12587 -0.00001 0.00000 -0.02572 -0.02569 1.10018 D51 -1.10410 0.00000 0.00000 -0.02330 -0.02332 -1.12742 D52 3.06983 0.00002 0.00000 -0.02111 -0.02110 3.04873 D53 0.56061 0.00006 0.00000 0.03651 0.03635 0.59696 D54 2.58943 0.00002 0.00000 0.03483 0.03477 2.62421 D55 -1.63464 0.00003 0.00000 0.03547 0.03556 -1.59909 D56 -0.03635 0.00005 0.00000 0.04649 0.04646 0.01011 D57 -2.19939 0.00006 0.00000 0.04910 0.04917 -2.15022 D58 2.05198 0.00004 0.00000 0.05063 0.05063 2.10261 D59 -2.12978 0.00005 0.00000 0.04947 0.04944 -2.08034 D60 1.99037 0.00006 0.00000 0.05209 0.05214 2.04252 D61 -0.04145 0.00004 0.00000 0.05361 0.05361 0.01216 D62 2.12323 0.00006 0.00000 0.04909 0.04889 2.17211 D63 -0.03981 0.00007 0.00000 0.05170 0.05160 0.01179 D64 -2.07163 0.00005 0.00000 0.05323 0.05306 -2.01857 D65 0.39613 -0.00006 0.00000 -0.05755 -0.05753 0.33860 D66 1.22930 0.00006 0.00000 0.03913 0.03927 1.26857 D67 -2.46911 0.00006 0.00000 0.04038 0.04062 -2.42849 D68 -0.02568 0.00002 0.00000 0.03402 0.03404 0.00836 D69 1.75409 0.00000 0.00000 0.02072 0.02058 1.77466 D70 -1.87727 0.00000 0.00000 0.01891 0.01881 -1.85846 D71 -1.79176 0.00001 0.00000 0.02347 0.02374 -1.76802 D72 -0.01199 -0.00001 0.00000 0.01017 0.01027 -0.00172 D73 2.63983 -0.00001 0.00000 0.00836 0.00851 2.64834 D74 1.84681 0.00003 0.00000 0.02166 0.02181 1.86862 D75 -2.65661 0.00000 0.00000 0.00836 0.00835 -2.64827 D76 -0.00479 0.00000 0.00000 0.00656 0.00658 0.00180 D77 -1.20045 0.00000 0.00000 -0.00145 -0.00152 -1.20197 D78 1.95253 0.00000 0.00000 -0.00306 -0.00316 1.94937 D79 0.44841 0.00001 0.00000 -0.00294 -0.00298 0.44543 D80 -2.68179 0.00001 0.00000 -0.00455 -0.00462 -2.68641 D81 3.12828 0.00000 0.00000 -0.00327 -0.00323 3.12505 D82 -0.00193 0.00000 0.00000 -0.00488 -0.00488 -0.00680 D83 1.20614 -0.00003 0.00000 -0.00368 -0.00355 1.20259 D84 -1.94453 -0.00004 0.00000 -0.00634 -0.00620 -1.95073 D85 -3.12249 0.00001 0.00000 -0.00355 -0.00361 -3.12610 D86 0.01002 0.00000 0.00000 -0.00621 -0.00626 0.00377 D87 -0.43828 0.00001 0.00000 -0.00409 -0.00411 -0.44238 D88 2.69424 0.00000 0.00000 -0.00675 -0.00675 2.68749 D89 0.00822 0.00000 0.00000 0.00097 0.00093 0.00915 D90 -3.12436 0.00000 0.00000 -0.00030 -0.00037 -3.12473 D91 -0.01121 0.00000 0.00000 0.00313 0.00318 -0.00803 D92 3.12320 -0.00001 0.00000 0.00102 0.00108 3.12428 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.097657 0.001800 NO RMS Displacement 0.023229 0.001200 NO Predicted change in Energy=-3.460997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.630346 0.147485 0.068704 2 1 0 -2.130713 0.740086 -0.712214 3 6 0 -1.582943 -1.246508 -0.024806 4 1 0 -2.045782 -1.762547 -0.879684 5 6 0 -1.216821 0.742025 1.258356 6 1 0 -1.405721 1.814159 1.432193 7 6 0 -1.124508 -1.964762 1.077640 8 1 0 -1.240108 -3.060620 1.108381 9 6 0 -0.111941 0.130256 2.048728 10 1 0 0.856146 0.553915 1.659449 11 1 0 -0.186141 0.444294 3.123910 12 6 0 -0.065145 -1.389263 1.953210 13 1 0 -0.128193 -1.840034 2.979298 14 1 0 0.930676 -1.700806 1.529628 15 6 0 -2.792310 -0.047841 2.505819 16 1 0 -2.403868 0.550428 3.333799 17 6 0 -2.753047 -1.452199 2.407532 18 1 0 -2.327922 -2.139059 3.143710 19 8 0 -4.488992 1.494913 1.502260 20 8 0 -4.362391 -2.932831 1.188851 21 8 0 -4.629814 -0.712773 1.181050 22 6 0 -3.981236 0.409785 1.734858 23 6 0 -3.916380 -1.863543 1.573536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100625 0.000000 3 C 1.397930 2.172358 0.000000 4 H 2.172614 2.509668 1.100606 0.000000 5 C 1.392750 2.172176 2.394747 3.395773 0.000000 6 H 2.165031 2.505539 3.394398 4.306655 1.102440 7 C 2.394872 3.395913 1.393355 2.172729 2.714383 8 H 3.394871 4.307332 2.166252 2.507290 3.805672 9 C 2.495264 3.474209 2.891171 3.987235 1.489869 10 H 2.979647 3.818477 3.468053 4.498264 2.119777 11 H 3.392360 4.310997 3.837223 4.935299 2.152031 12 C 2.891853 3.988130 2.497326 3.476716 2.520232 13 H 3.831221 4.928931 3.390164 4.309860 3.288431 14 H 3.479844 4.511753 2.990139 3.829870 3.263856 15 C 2.706999 3.378501 3.050153 3.867706 2.159217 16 H 3.379577 4.059655 3.896553 4.819909 2.398594 17 C 3.047879 3.863448 2.706976 3.376734 2.914655 18 H 3.894940 4.816276 3.375075 4.050810 3.617976 19 O 3.470231 3.321918 4.276967 4.717412 3.366516 20 O 4.266984 4.699442 3.470156 3.318898 4.837769 21 O 3.312728 3.455540 3.319998 3.467834 3.710921 22 C 2.893364 3.085724 3.404634 3.911628 2.824788 23 C 3.396278 3.897710 2.894885 3.086685 3.765095 6 7 8 9 10 6 H 0.000000 7 C 3.805921 0.000000 8 H 4.888328 1.102367 0.000000 9 C 2.211224 2.521390 3.512649 0.000000 10 H 2.599212 3.256567 4.214596 1.126151 0.000000 11 H 2.495158 3.297166 4.178232 1.122561 1.800841 12 C 3.511484 1.489991 2.210816 1.523238 2.170488 13 H 4.168781 2.150467 2.495299 2.179052 2.905498 14 H 4.221757 2.120790 2.595929 2.170093 2.259685 15 C 2.557801 2.914763 3.665924 2.724891 3.793374 16 H 2.491870 3.612921 4.398465 2.660993 3.664854 17 C 3.665470 2.164134 2.561991 3.099733 4.196474 18 H 4.405415 2.397338 2.484990 3.355496 4.426447 19 O 3.100546 4.844524 5.609213 4.617304 5.429612 20 O 5.597770 3.381333 3.125933 5.309258 6.293806 21 O 4.104051 3.723620 4.124048 4.677044 5.650586 22 C 2.949093 3.772440 4.466538 3.892055 4.840116 23 C 4.455208 2.837377 2.968467 4.321435 5.350560 11 12 13 14 15 11 H 0.000000 12 C 2.178787 0.000000 13 H 2.289633 1.122509 0.000000 14 H 2.896631 1.126117 1.800593 0.000000 15 C 2.723297 3.089048 3.245559 4.188779 0.000000 16 H 2.230164 3.337373 3.319439 4.409340 1.092870 17 C 3.270915 2.726754 2.714257 3.795041 1.408340 18 H 3.355790 2.664516 2.226040 3.662757 2.235118 19 O 4.716787 5.300213 5.685075 6.291755 2.503188 20 O 5.708808 4.629597 4.725287 5.445235 3.538746 21 O 4.985954 4.678684 4.976847 5.658337 2.360841 22 C 4.041460 4.315092 4.632089 5.350102 1.489076 23 C 4.652360 3.898860 4.040679 4.849987 2.330120 16 17 18 19 20 16 H 0.000000 17 C 2.233923 0.000000 18 H 2.697266 1.092916 0.000000 19 O 2.931609 3.538148 4.535453 0.000000 20 O 4.535384 2.503486 2.930974 4.440627 0.000000 21 O 3.344374 2.360776 3.344403 2.235371 2.236120 22 C 2.250440 2.329790 3.348868 1.220419 3.408296 23 C 3.348653 1.489329 2.250457 3.407666 1.220772 21 22 23 21 O 0.000000 22 C 1.409785 0.000000 23 C 1.409718 2.279967 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 0.845784 -0.690794 1.439239 2 1 0 0.348433 -1.242054 2.251723 3 6 0 0.850351 0.707121 1.434450 4 1 0 0.356468 1.267584 2.242715 5 6 0 1.299012 -1.354600 0.301830 6 1 0 1.145074 -2.441602 0.201315 7 6 0 1.308163 1.359749 0.291681 8 1 0 1.160949 2.446659 0.181381 9 6 0 2.400120 -0.766334 -0.511319 10 1 0 3.372742 -1.131626 -0.076824 11 1 0 2.355502 -1.157384 -1.562619 12 6 0 2.400347 0.756859 -0.523017 13 1 0 2.343429 1.132156 -1.579397 14 1 0 3.378392 1.127864 -0.105977 15 6 0 -0.275227 -0.703222 -1.024705 16 1 0 0.146217 -1.346065 -1.801558 17 6 0 -0.279190 0.705113 -1.025602 18 1 0 0.139344 1.351192 -1.801407 19 8 0 -1.944388 -2.222893 0.057170 20 8 0 -1.954142 2.217724 0.057906 21 8 0 -2.156185 -0.003443 0.218627 22 6 0 -1.464501 -1.141746 -0.243251 23 6 0 -1.469662 1.138215 -0.242468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572221 0.8581032 0.6508813 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 468.5981606524 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004883 -0.000283 -0.000770 Ang= 0.57 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) = -0.514974950746E-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 -0.000209022 -0.001023288 -0.000555313 2 1 -0.000029250 -0.000037494 0.000008770 3 6 0.000143615 0.000518204 0.000477535 4 1 0.000038205 0.000038497 0.000023493 5 6 -0.000074052 0.000505989 0.000059568 6 1 0.000008291 0.000031176 0.000034526 7 6 -0.000568502 0.000193592 -0.000554356 8 1 0.000007347 0.000011531 -0.000090345 9 6 0.000417762 -0.000371836 0.000355130 10 1 0.000036239 -0.000057297 0.000009872 11 1 -0.000012855 -0.000055313 -0.000084535 12 6 0.000375409 0.000151795 0.000242107 13 1 0.000080215 0.000087810 0.000063859 14 1 -0.000014199 0.000027363 -0.000050630 15 6 -0.000254270 -0.000010059 0.000057635 16 1 0.000007455 0.000106082 0.000071140 17 6 0.000050598 -0.000242865 -0.000270413 18 1 -0.000106987 0.000020420 0.000080442 19 8 -0.000128838 0.000171585 -0.000062475 20 8 0.000141139 0.000610600 0.000087809 21 8 0.000796538 -0.000149740 0.000475858 22 6 -0.000334737 -0.000742160 -0.000278194 23 6 -0.000370103 0.000215408 -0.000101483 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023288 RMS 0.000296580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000769772 RMS 0.000144986 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 11 18 19 21 22 23 24 25 26 27 28 30 31 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07082 0.00106 0.00286 0.00756 0.00780 Eigenvalues --- 0.00982 0.01100 0.01190 0.01426 0.01635 Eigenvalues --- 0.01870 0.02180 0.02359 0.02518 0.02912 Eigenvalues --- 0.03300 0.03394 0.03535 0.03726 0.03899 Eigenvalues --- 0.03941 0.04100 0.04276 0.04836 0.05229 Eigenvalues --- 0.05401 0.06077 0.06580 0.07027 0.07730 Eigenvalues --- 0.08549 0.08941 0.10536 0.10748 0.10848 Eigenvalues --- 0.12007 0.12547 0.15391 0.15842 0.21265 Eigenvalues --- 0.26106 0.28134 0.28943 0.30536 0.31287 Eigenvalues --- 0.32763 0.33921 0.37536 0.38431 0.38777 Eigenvalues --- 0.39407 0.39710 0.40111 0.40659 0.40972 Eigenvalues --- 0.41978 0.43195 0.44936 0.46007 0.52528 Eigenvalues --- 0.58997 0.97032 0.975671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 R2 1 0.54046 0.50396 -0.16035 -0.15405 0.14975 D12 R3 D73 D35 D19 1 0.14905 -0.14315 0.13611 -0.13180 0.12967 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00195 0.00033 -0.00013 -0.07082 2 R2 -0.04907 0.14975 0.00006 0.00106 3 R3 0.05491 -0.14315 0.00002 0.00286 4 R4 -0.00194 0.00211 -0.00004 0.00756 5 R5 0.05724 -0.15405 0.00010 0.00780 6 R6 -0.00206 0.00221 0.00003 0.00982 7 R7 0.00425 -0.00624 0.00004 0.01100 8 R8 -0.35657 0.50396 0.00008 0.01190 9 R9 -0.00206 -0.00308 0.00010 0.01426 10 R10 0.00167 -0.02223 0.00001 0.01635 11 R11 -0.27776 0.54046 -0.00004 0.01870 12 R12 -0.00357 0.00143 0.00000 0.02180 13 R13 0.00739 -0.00285 -0.00002 0.02359 14 R14 0.00926 0.01348 -0.00003 0.02518 15 R15 0.20878 0.01960 0.00004 0.02912 16 R16 -0.00334 0.00006 -0.00002 0.03300 17 R17 -0.00356 0.00298 0.00007 0.03394 18 R18 -0.01693 0.00978 -0.00006 0.03535 19 R19 0.04897 -0.16035 -0.00002 0.03726 20 R20 -0.00023 0.01342 -0.00002 0.03899 21 R21 -0.00146 -0.01046 0.00007 0.03941 22 R22 0.00374 0.00491 0.00001 0.04100 23 R23 0.00241 -0.00002 -0.00003 0.04276 24 R24 0.00239 -0.00396 -0.00002 0.04836 25 R25 0.00623 0.01099 -0.00001 0.05229 26 R26 0.00146 0.01368 -0.00002 0.05401 27 A1 0.01096 -0.03602 -0.00002 0.06077 28 A2 0.01091 0.02925 -0.00014 0.06580 29 A3 -0.02096 0.00910 0.00006 0.07027 30 A4 0.01064 -0.04521 -0.00008 0.07730 31 A5 -0.01868 0.02782 0.00007 0.08549 32 A6 0.00964 0.02165 -0.00004 0.08941 33 A7 -0.01345 0.03271 -0.00004 0.10536 34 A8 -0.03022 0.02762 -0.00013 0.10748 35 A9 0.05601 -0.05095 -0.00007 0.10848 36 A10 -0.00902 -0.01051 0.00007 0.12007 37 A11 0.00239 -0.01977 -0.00011 0.12547 38 A12 0.07589 -0.05685 -0.00013 0.15391 39 A13 -0.01266 0.01172 0.00007 0.15842 40 A14 -0.03880 0.04233 -0.00004 0.21265 41 A15 0.09143 -0.07189 0.00040 0.26106 42 A16 -0.00346 -0.00079 0.00001 0.28134 43 A17 0.02980 -0.01050 -0.00039 0.28943 44 A18 0.01959 -0.05500 0.00017 0.30536 45 A19 0.03096 -0.02189 -0.00016 0.31287 46 A20 -0.01815 -0.01106 -0.00058 0.32763 47 A21 -0.02917 0.02916 -0.00083 0.33921 48 A22 -0.00932 0.01733 -0.00006 0.37536 49 A23 -0.01091 -0.02178 0.00014 0.38431 50 A24 0.03738 0.00677 0.00042 0.38777 51 A25 -0.07922 0.07641 -0.00008 0.39407 52 A26 -0.00972 0.00684 -0.00002 0.39710 53 A27 0.01229 0.00124 -0.00001 0.40111 54 A28 -0.00753 -0.00664 0.00026 0.40659 55 A29 0.00147 0.01074 0.00005 0.40972 56 A30 0.00256 -0.01142 0.00027 0.41978 57 A31 0.00134 -0.00195 0.00004 0.43195 58 A32 0.08898 -0.08258 0.00042 0.44936 59 A33 0.02332 -0.00981 -0.00042 0.46007 60 A34 0.04544 -0.02302 0.00050 0.52528 61 A35 -0.05225 0.02987 -0.00066 0.58997 62 A36 -0.02849 0.00931 -0.00077 0.97032 63 A37 -0.00076 0.02054 0.00010 0.97567 64 A38 -0.07038 0.05119 0.000001000.00000 65 A39 -0.00897 -0.00567 0.000001000.00000 66 A40 0.09552 -0.08723 0.000001000.00000 67 A41 0.05677 -0.03849 0.000001000.00000 68 A42 -0.03414 0.03279 0.000001000.00000 69 A43 -0.01427 0.03290 0.000001000.00000 70 A44 -0.02472 0.00032 0.000001000.00000 71 A45 0.00205 -0.01984 0.000001000.00000 72 A46 -0.00691 0.00092 0.000001000.00000 73 A47 0.00295 -0.01441 0.000001000.00000 74 A48 0.00396 0.01351 0.000001000.00000 75 A49 -0.01032 0.01312 0.000001000.00000 76 A50 0.01067 -0.01897 0.000001000.00000 77 A51 -0.00026 0.00584 0.000001000.00000 78 D1 0.05898 -0.01173 0.000001000.00000 79 D2 0.04751 -0.04217 0.000001000.00000 80 D3 0.06602 0.00665 0.000001000.00000 81 D4 0.05454 -0.02379 0.000001000.00000 82 D5 -0.02602 0.02494 0.000001000.00000 83 D6 0.12428 -0.11291 0.000001000.00000 84 D7 0.00806 -0.02152 0.000001000.00000 85 D8 -0.03308 0.01305 0.000001000.00000 86 D9 0.11723 -0.12479 0.000001000.00000 87 D10 0.00100 -0.03340 0.000001000.00000 88 D11 -0.00653 -0.00394 0.000001000.00000 89 D12 -0.16523 0.14905 0.000001000.00000 90 D13 -0.09530 0.05011 0.000001000.00000 91 D14 -0.01814 -0.02777 0.000001000.00000 92 D15 -0.17684 0.12522 0.000001000.00000 93 D16 -0.10691 0.02627 0.000001000.00000 94 D17 -0.17727 0.10533 0.000001000.00000 95 D18 -0.18059 0.10793 0.000001000.00000 96 D19 -0.16681 0.12967 0.000001000.00000 97 D20 -0.03151 -0.03695 0.000001000.00000 98 D21 -0.03483 -0.03435 0.000001000.00000 99 D22 -0.02104 -0.01261 0.000001000.00000 100 D23 -0.07206 0.01698 0.000001000.00000 101 D24 -0.07539 0.01958 0.000001000.00000 102 D25 -0.06160 0.04132 0.000001000.00000 103 D26 0.02031 0.00774 0.000001000.00000 104 D27 0.03684 0.00978 0.000001000.00000 105 D28 0.01167 -0.00018 0.000001000.00000 106 D29 0.02041 0.02482 0.000001000.00000 107 D30 0.03694 0.02685 0.000001000.00000 108 D31 0.01177 0.01690 0.000001000.00000 109 D32 0.02698 -0.00080 0.000001000.00000 110 D33 0.04351 0.00123 0.000001000.00000 111 D34 0.01834 -0.00872 0.000001000.00000 112 D35 0.10306 -0.13180 0.000001000.00000 113 D36 0.10733 -0.11176 0.000001000.00000 114 D37 0.11117 -0.11709 0.000001000.00000 115 D38 -0.05152 0.01792 0.000001000.00000 116 D39 -0.04724 0.03797 0.000001000.00000 117 D40 -0.04340 0.03263 0.000001000.00000 118 D41 -0.00831 -0.02265 0.000001000.00000 119 D42 -0.00404 -0.00261 0.000001000.00000 120 D43 -0.00020 -0.00794 0.000001000.00000 121 D44 0.06444 -0.01028 0.000001000.00000 122 D45 0.06688 -0.01136 0.000001000.00000 123 D46 0.06922 0.00817 0.000001000.00000 124 D47 0.04910 -0.00295 0.000001000.00000 125 D48 0.05155 -0.00403 0.000001000.00000 126 D49 0.05388 0.01550 0.000001000.00000 127 D50 0.04375 0.01067 0.000001000.00000 128 D51 0.04620 0.00959 0.000001000.00000 129 D52 0.04853 0.02912 0.000001000.00000 130 D53 0.00721 0.05520 0.000001000.00000 131 D54 0.02937 0.03333 0.000001000.00000 132 D55 0.03082 0.02088 0.000001000.00000 133 D56 0.05298 -0.00414 0.000001000.00000 134 D57 0.04282 -0.01901 0.000001000.00000 135 D58 0.03890 -0.01615 0.000001000.00000 136 D59 0.04024 0.01998 0.000001000.00000 137 D60 0.03008 0.00510 0.000001000.00000 138 D61 0.02616 0.00796 0.000001000.00000 139 D62 0.03660 0.00782 0.000001000.00000 140 D63 0.02643 -0.00706 0.000001000.00000 141 D64 0.02251 -0.00420 0.000001000.00000 142 D65 -0.11036 0.04721 0.000001000.00000 143 D66 0.12025 -0.05671 0.000001000.00000 144 D67 -0.06788 0.08694 0.000001000.00000 145 D68 -0.04904 0.00103 0.000001000.00000 146 D69 0.05425 -0.10375 0.000001000.00000 147 D70 -0.10331 0.03290 0.000001000.00000 148 D71 -0.16101 0.10423 0.000001000.00000 149 D72 -0.05771 -0.00055 0.000001000.00000 150 D73 -0.21528 0.13611 0.000001000.00000 151 D74 0.01158 -0.02030 0.000001000.00000 152 D75 0.11488 -0.12508 0.000001000.00000 153 D76 -0.04269 0.01158 0.000001000.00000 154 D77 0.11396 -0.00461 0.000001000.00000 155 D78 0.11428 -0.00827 0.000001000.00000 156 D79 0.24030 -0.11404 0.000001000.00000 157 D80 0.24062 -0.11769 0.000001000.00000 158 D81 0.07054 0.00891 0.000001000.00000 159 D82 0.07086 0.00526 0.000001000.00000 160 D83 -0.01641 -0.01286 0.000001000.00000 161 D84 -0.00721 -0.01360 0.000001000.00000 162 D85 -0.00788 -0.02409 0.000001000.00000 163 D86 0.00133 -0.02483 0.000001000.00000 164 D87 -0.15806 0.11344 0.000001000.00000 165 D88 -0.14885 0.11270 0.000001000.00000 166 D89 -0.06984 -0.02105 0.000001000.00000 167 D90 -0.06951 -0.02389 0.000001000.00000 168 D91 0.04314 0.02822 0.000001000.00000 169 D92 0.05034 0.02773 0.000001000.00000 RFO step: Lambda0=2.312265888D-07 Lambda=-1.55935674D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00507881 RMS(Int)= 0.00001615 Iteration 2 RMS(Cart)= 0.00001974 RMS(Int)= 0.00000521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07988 -0.00001 0.00000 0.00000 0.00000 2.07988 R2 2.64171 -0.00072 0.00000 -0.00154 -0.00153 2.64017 R3 2.63192 0.00051 0.00000 0.00076 0.00076 2.63267 R4 2.07984 -0.00005 0.00000 0.00006 0.00006 2.07991 R5 2.63306 -0.00037 0.00000 -0.00072 -0.00071 2.63235 R6 2.08331 0.00003 0.00000 -0.00015 -0.00015 2.08316 R7 2.81544 0.00041 0.00000 0.00147 0.00146 2.81690 R8 4.08033 0.00003 0.00000 0.00598 0.00597 4.08629 R9 2.08317 -0.00001 0.00000 -0.00001 -0.00001 2.08316 R10 2.81567 0.00049 0.00000 0.00115 0.00115 2.81682 R11 4.08962 -0.00001 0.00000 -0.00293 -0.00293 4.08669 R12 2.12812 0.00001 0.00000 -0.00006 -0.00006 2.12806 R13 2.12133 -0.00007 0.00000 -0.00045 -0.00045 2.12088 R14 2.87850 -0.00023 0.00000 -0.00064 -0.00065 2.87785 R15 4.21440 0.00019 0.00000 0.00283 0.00283 4.21723 R16 2.12123 0.00002 0.00000 -0.00015 -0.00015 2.12108 R17 2.12805 0.00000 0.00000 -0.00001 -0.00001 2.12804 R18 2.06522 0.00015 0.00000 0.00024 0.00024 2.06546 R19 2.66138 -0.00004 0.00000 0.00030 0.00030 2.66168 R20 2.81395 0.00004 0.00000 0.00034 0.00034 2.81429 R21 2.06531 0.00000 0.00000 0.00002 0.00002 2.06533 R22 2.81442 -0.00027 0.00000 -0.00028 -0.00028 2.81414 R23 2.30626 0.00022 0.00000 0.00034 0.00034 2.30659 R24 2.30693 -0.00061 0.00000 -0.00046 -0.00046 2.30646 R25 2.66411 -0.00069 0.00000 -0.00173 -0.00173 2.66237 R26 2.66398 -0.00077 0.00000 -0.00150 -0.00150 2.66248 A1 2.10002 0.00000 0.00000 0.00017 0.00017 2.10019 A2 2.10737 0.00006 0.00000 -0.00021 -0.00021 2.10716 A3 2.06320 -0.00006 0.00000 0.00002 0.00002 2.06322 A4 2.10046 -0.00013 0.00000 -0.00039 -0.00039 2.10007 A5 2.06265 0.00024 0.00000 0.00074 0.00074 2.06339 A6 2.10741 -0.00010 0.00000 -0.00029 -0.00029 2.10712 A7 2.09320 0.00008 0.00000 0.00076 0.00076 2.09395 A8 2.09213 -0.00007 0.00000 0.00076 0.00075 2.09289 A9 1.69178 -0.00006 0.00000 -0.00301 -0.00301 1.68877 A10 2.02946 0.00000 0.00000 -0.00039 -0.00039 2.02907 A11 1.71088 0.00000 0.00000 0.00033 0.00033 1.71122 A12 1.65531 0.00002 0.00000 -0.00013 -0.00014 1.65517 A13 2.09440 -0.00006 0.00000 -0.00056 -0.00056 2.09384 A14 2.09413 0.00006 0.00000 -0.00108 -0.00109 2.09304 A15 1.68760 0.00002 0.00000 0.00085 0.00086 1.68846 A16 2.02877 -0.00001 0.00000 0.00039 0.00038 2.02916 A17 1.71065 -0.00001 0.00000 0.00043 0.00043 1.71108 A18 1.65333 0.00002 0.00000 0.00200 0.00199 1.65532 A19 1.87513 0.00005 0.00000 0.00031 0.00032 1.87544 A20 1.92220 -0.00007 0.00000 -0.00108 -0.00108 1.92112 A21 1.98137 -0.00004 0.00000 0.00067 0.00066 1.98203 A22 1.85736 0.00004 0.00000 0.00043 0.00043 1.85780 A23 1.90413 -0.00006 0.00000 -0.00041 -0.00040 1.90373 A24 1.91895 0.00009 0.00000 0.00007 0.00008 1.91903 A25 1.74080 0.00005 0.00000 0.00374 0.00373 1.74453 A26 1.98265 -0.00010 0.00000 -0.00068 -0.00069 1.98196 A27 1.91997 0.00010 0.00000 0.00139 0.00139 1.92136 A28 1.87636 0.00004 0.00000 -0.00087 -0.00087 1.87549 A29 1.91936 -0.00002 0.00000 -0.00057 -0.00056 1.91880 A30 1.90364 0.00000 0.00000 0.00019 0.00019 1.90383 A31 1.85710 -0.00001 0.00000 0.00062 0.00061 1.85771 A32 1.54890 -0.00003 0.00000 -0.00197 -0.00198 1.54692 A33 1.87981 -0.00003 0.00000 -0.00219 -0.00220 1.87761 A34 1.74268 0.00005 0.00000 0.00287 0.00288 1.74556 A35 2.20043 0.00006 0.00000 0.00115 0.00115 2.20157 A36 2.10343 0.00009 0.00000 -0.00007 -0.00007 2.10336 A37 1.86772 -0.00013 0.00000 -0.00024 -0.00024 1.86748 A38 1.82978 0.00001 0.00000 -0.00407 -0.00409 1.82568 A39 1.87553 -0.00002 0.00000 0.00199 0.00198 1.87751 A40 1.54316 0.00004 0.00000 0.00323 0.00324 1.54640 A41 1.75002 0.00004 0.00000 -0.00394 -0.00393 1.74609 A42 2.20250 0.00005 0.00000 -0.00078 -0.00078 2.20172 A43 1.86786 -0.00012 0.00000 -0.00043 -0.00043 1.86743 A44 2.10303 0.00005 0.00000 0.00032 0.00032 2.10335 A45 1.88368 0.00024 0.00000 0.00072 0.00072 1.88440 A46 2.35198 0.00009 0.00000 0.00005 0.00005 2.35202 A47 1.90287 -0.00007 0.00000 -0.00019 -0.00019 1.90268 A48 2.02831 -0.00002 0.00000 0.00014 0.00014 2.02845 A49 2.35147 0.00013 0.00000 0.00069 0.00069 2.35217 A50 1.90261 0.00009 0.00000 0.00014 0.00014 1.90274 A51 2.02905 -0.00021 0.00000 -0.00082 -0.00082 2.02824 D1 -0.00037 0.00001 0.00000 0.00043 0.00043 0.00006 D2 -2.97298 0.00001 0.00000 0.00008 0.00009 -2.97289 D3 2.97265 0.00001 0.00000 0.00026 0.00026 2.97291 D4 0.00004 0.00001 0.00000 -0.00008 -0.00008 -0.00004 D5 0.01844 0.00001 0.00000 -0.00005 -0.00005 0.01839 D6 -2.72002 -0.00004 0.00000 -0.00313 -0.00314 -2.72316 D7 1.82368 -0.00001 0.00000 -0.00133 -0.00133 1.82236 D8 -2.95384 0.00001 0.00000 0.00007 0.00008 -2.95376 D9 0.59089 -0.00003 0.00000 -0.00301 -0.00301 0.58788 D10 -1.14860 -0.00001 0.00000 -0.00121 -0.00120 -1.14980 D11 2.95240 0.00000 0.00000 0.00112 0.00112 2.95351 D12 -0.58535 -0.00003 0.00000 -0.00241 -0.00240 -0.58775 D13 1.14972 0.00002 0.00000 0.00022 0.00022 1.14993 D14 -0.01951 0.00000 0.00000 0.00078 0.00078 -0.01873 D15 2.72593 -0.00004 0.00000 -0.00274 -0.00274 2.72320 D16 -1.82219 0.00001 0.00000 -0.00011 -0.00012 -1.82231 D17 1.53613 0.00003 0.00000 0.00846 0.00847 1.54460 D18 -2.73098 0.00007 0.00000 0.00858 0.00859 -2.72239 D19 -0.57074 0.00010 0.00000 0.00834 0.00834 -0.56240 D20 -1.21656 -0.00003 0.00000 0.00525 0.00524 -1.21132 D21 0.79951 0.00001 0.00000 0.00536 0.00537 0.80488 D22 2.95975 0.00004 0.00000 0.00512 0.00512 2.96487 D23 -2.98680 -0.00004 0.00000 0.00501 0.00501 -2.98178 D24 -0.97072 0.00000 0.00000 0.00513 0.00513 -0.96559 D25 1.18952 0.00003 0.00000 0.00489 0.00489 1.19440 D26 -3.05819 -0.00008 0.00000 0.00689 0.00689 -3.05130 D27 0.99652 -0.00013 0.00000 0.00690 0.00689 1.00342 D28 -0.95020 0.00001 0.00000 0.00667 0.00666 -0.94354 D29 -0.93497 -0.00002 0.00000 0.00702 0.00702 -0.92794 D30 3.11974 -0.00006 0.00000 0.00703 0.00703 3.12677 D31 1.17302 0.00007 0.00000 0.00680 0.00680 1.17982 D32 1.11459 -0.00001 0.00000 0.00665 0.00665 1.12124 D33 -1.11389 -0.00005 0.00000 0.00666 0.00666 -1.10723 D34 -3.06061 0.00008 0.00000 0.00643 0.00643 -3.05418 D35 0.55455 0.00000 0.00000 0.00750 0.00750 0.56205 D36 2.71455 -0.00002 0.00000 0.00732 0.00732 2.72187 D37 -1.55336 0.00004 0.00000 0.00830 0.00829 -1.54507 D38 -2.96881 -0.00004 0.00000 0.00391 0.00391 -2.96490 D39 -0.80882 -0.00007 0.00000 0.00374 0.00374 -0.80508 D40 1.20646 0.00000 0.00000 0.00471 0.00471 1.21117 D41 -1.20001 -0.00004 0.00000 0.00550 0.00551 -1.19450 D42 0.95998 -0.00007 0.00000 0.00533 0.00533 0.96531 D43 2.97526 0.00000 0.00000 0.00630 0.00630 2.98157 D44 -1.01119 0.00003 0.00000 0.00663 0.00664 -1.00454 D45 3.04440 -0.00003 0.00000 0.00584 0.00584 3.05024 D46 0.93736 -0.00010 0.00000 0.00518 0.00518 0.94255 D47 -3.13460 0.00009 0.00000 0.00691 0.00692 -3.12768 D48 0.92099 0.00002 0.00000 0.00612 0.00612 0.92711 D49 -1.18605 -0.00004 0.00000 0.00546 0.00546 -1.18059 D50 1.10018 0.00010 0.00000 0.00604 0.00605 1.10623 D51 -1.12742 0.00003 0.00000 0.00525 0.00525 -1.12217 D52 3.04873 -0.00003 0.00000 0.00459 0.00459 3.05332 D53 0.59696 -0.00004 0.00000 -0.00659 -0.00659 0.59037 D54 2.62421 0.00000 0.00000 -0.00653 -0.00653 2.61768 D55 -1.59909 -0.00001 0.00000 -0.00673 -0.00672 -1.60581 D56 0.01011 0.00000 0.00000 -0.00987 -0.00987 0.00024 D57 -2.15022 -0.00004 0.00000 -0.01076 -0.01076 -2.16098 D58 2.10261 -0.00002 0.00000 -0.01129 -0.01129 2.09133 D59 -2.08034 0.00000 0.00000 -0.01042 -0.01042 -2.09076 D60 2.04252 -0.00004 0.00000 -0.01131 -0.01130 2.03121 D61 0.01216 -0.00002 0.00000 -0.01183 -0.01183 0.00033 D62 2.17211 -0.00005 0.00000 -0.01074 -0.01075 2.16136 D63 0.01179 -0.00010 0.00000 -0.01163 -0.01164 0.00015 D64 -2.01857 -0.00008 0.00000 -0.01216 -0.01217 -2.03073 D65 0.33860 -0.00002 0.00000 0.01187 0.01188 0.35048 D66 1.26857 -0.00008 0.00000 -0.00971 -0.00970 1.25887 D67 -2.42849 -0.00009 0.00000 -0.00787 -0.00785 -2.43634 D68 0.00836 -0.00002 0.00000 -0.00774 -0.00774 0.00062 D69 1.77466 0.00004 0.00000 -0.00222 -0.00222 1.77244 D70 -1.85846 -0.00001 0.00000 -0.00394 -0.00395 -1.86241 D71 -1.76802 0.00001 0.00000 -0.00390 -0.00388 -1.77190 D72 -0.00172 0.00007 0.00000 0.00163 0.00164 -0.00009 D73 2.64834 0.00002 0.00000 -0.00010 -0.00009 2.64825 D74 1.86862 -0.00003 0.00000 -0.00552 -0.00551 1.86311 D75 -2.64827 0.00003 0.00000 0.00001 0.00001 -2.64826 D76 0.00180 -0.00002 0.00000 -0.00172 -0.00171 0.00008 D77 -1.20197 -0.00003 0.00000 -0.00074 -0.00074 -1.20271 D78 1.94937 -0.00004 0.00000 -0.00036 -0.00037 1.94900 D79 0.44543 -0.00001 0.00000 -0.00135 -0.00136 0.44408 D80 -2.68641 -0.00002 0.00000 -0.00098 -0.00098 -2.68739 D81 3.12505 0.00002 0.00000 0.00058 0.00058 3.12563 D82 -0.00680 0.00001 0.00000 0.00096 0.00096 -0.00585 D83 1.20259 0.00003 0.00000 -0.00004 -0.00003 1.20256 D84 -1.95073 0.00007 0.00000 0.00150 0.00150 -1.94923 D85 -3.12610 -0.00002 0.00000 0.00041 0.00041 -3.12569 D86 0.00377 0.00002 0.00000 0.00194 0.00194 0.00571 D87 -0.44238 -0.00006 0.00000 -0.00155 -0.00155 -0.44393 D88 2.68749 -0.00002 0.00000 -0.00002 -0.00002 2.68747 D89 0.00915 0.00001 0.00000 0.00027 0.00027 0.00942 D90 -3.12473 -0.00001 0.00000 0.00057 0.00057 -3.12416 D91 -0.00803 -0.00002 0.00000 -0.00134 -0.00134 -0.00937 D92 3.12428 0.00002 0.00000 -0.00012 -0.00012 3.12416 Item Value Threshold Converged? Maximum Force 0.000770 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.021682 0.001800 NO RMS Displacement 0.005078 0.001200 NO Predicted change in Energy=-7.706984D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629459 0.149329 0.069765 2 1 0 -2.129264 0.743180 -0.710565 3 6 0 -1.585730 -1.243993 -0.023436 4 1 0 -2.050735 -1.758661 -0.878007 5 6 0 -1.213008 0.743267 1.259167 6 1 0 -1.398678 1.815768 1.433720 7 6 0 -1.128095 -1.963849 1.077820 8 1 0 -1.246047 -3.059486 1.107168 9 6 0 -0.110936 0.127258 2.051620 10 1 0 0.858985 0.552274 1.668521 11 1 0 -0.190513 0.436821 3.127468 12 6 0 -0.063407 -1.391501 1.950026 13 1 0 -0.119258 -1.845620 2.974966 14 1 0 0.929580 -1.700676 1.518154 15 6 0 -2.795411 -0.044465 2.504695 16 1 0 -2.409571 0.558285 3.330804 17 6 0 -2.751875 -1.449114 2.410166 18 1 0 -2.326184 -2.132154 3.149576 19 8 0 -4.494584 1.490506 1.492567 20 8 0 -4.357350 -2.936322 1.194401 21 8 0 -4.628174 -0.718185 1.179129 22 6 0 -3.984173 0.407418 1.729755 23 6 0 -3.913614 -1.865521 1.576727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100626 0.000000 3 C 1.397120 2.171735 0.000000 4 H 2.171675 2.508668 1.100638 0.000000 5 C 1.393151 2.172411 2.394409 3.395430 0.000000 6 H 2.165791 2.506423 3.394176 4.306484 1.102361 7 C 2.394381 3.395389 1.392978 2.172240 2.714511 8 H 3.394069 4.306332 2.165564 2.506110 3.805933 9 C 2.496828 3.476014 2.891575 3.987760 1.490641 10 H 2.985086 3.824412 3.473604 4.504631 2.120661 11 H 3.391573 4.310813 3.834053 4.931977 2.151733 12 C 2.891723 3.987903 2.496754 3.475925 2.521131 13 H 3.834152 4.932053 3.391594 4.310866 3.292809 14 H 3.474051 4.505125 2.985271 3.824556 3.260462 15 C 2.706637 3.376689 3.048547 3.864671 2.162374 16 H 3.377898 4.055296 3.895876 4.817790 2.399513 17 C 3.048330 3.864293 2.706361 3.376315 2.915381 18 H 3.895616 4.817366 3.377145 4.054232 3.616746 19 O 3.468726 3.317683 4.270501 4.706284 3.373660 20 O 4.269360 4.704466 3.468282 3.316962 4.840502 21 O 3.312938 3.457034 3.313473 3.457975 3.715590 22 C 2.892551 3.083599 3.399024 3.902628 2.830831 23 C 3.398223 3.901401 2.892380 3.083417 3.768274 6 7 8 9 10 6 H 0.000000 7 C 3.805966 0.000000 8 H 4.888561 1.102359 0.000000 9 C 2.211593 2.521037 3.512237 0.000000 10 H 2.597804 3.260106 4.217949 1.126121 0.000000 11 H 2.495984 3.292921 4.173718 1.122323 1.800916 12 C 3.512277 1.490599 2.211611 1.522895 2.169865 13 H 4.173501 2.151951 2.496356 2.178276 2.900630 14 H 4.218209 2.120656 2.597812 2.169932 2.259066 15 C 2.560921 2.915467 3.666600 2.727851 3.796036 16 H 2.490400 3.616528 4.403023 2.665674 3.666971 17 C 3.666611 2.162582 2.560980 3.096460 4.194508 18 H 4.403466 2.399149 2.489593 3.349295 4.420970 19 O 3.113501 4.841263 5.603923 4.624647 5.438008 20 O 5.602979 3.374520 3.114962 5.305882 6.293270 21 O 4.112831 3.716516 4.114079 4.677762 5.653537 22 C 2.959031 3.768966 4.461431 3.896672 4.845710 23 C 4.460632 2.831553 2.960059 4.319381 5.350874 11 12 13 14 15 11 H 0.000000 12 C 2.178367 0.000000 13 H 2.288639 1.122428 0.000000 14 H 2.900584 1.126111 1.800935 0.000000 15 C 2.721209 3.096127 3.259924 4.194264 0.000000 16 H 2.231663 3.348536 3.339299 4.420241 1.092995 17 C 3.260651 2.728169 2.721560 3.796324 1.408498 18 H 3.340840 2.666016 2.232289 3.667111 2.234835 19 O 4.723154 5.305710 5.698308 6.293318 2.503543 20 O 5.698892 4.625515 4.724560 5.439050 3.538271 21 O 4.982258 4.678112 4.982616 5.654100 2.360094 22 C 4.043058 4.319378 4.643737 5.351056 1.489256 23 C 4.644034 3.897196 4.043835 4.846352 2.329752 16 17 18 19 20 16 H 0.000000 17 C 2.234815 0.000000 18 H 2.697825 1.092924 0.000000 19 O 2.931797 3.538416 4.535560 0.000000 20 O 4.535454 2.503483 2.931729 4.438979 0.000000 21 O 3.343842 2.360128 3.343819 2.234817 2.234661 22 C 2.250664 2.329855 3.348767 1.220597 3.406826 23 C 3.348697 1.489179 2.250529 3.406982 1.220528 21 22 23 21 O 0.000000 22 C 1.408868 0.000000 23 C 1.408922 2.279177 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 0.846023 -0.697883 1.436389 2 1 0 0.348914 -1.253131 2.246303 3 6 0 0.846589 0.699237 1.435739 4 1 0 0.349937 1.255537 2.245228 5 6 0 1.303037 -1.357231 0.297411 6 1 0 1.152694 -2.444260 0.192694 7 6 0 1.304081 1.357280 0.296411 8 1 0 1.154286 2.444301 0.190854 9 6 0 2.401613 -0.762090 -0.515577 10 1 0 3.376048 -1.130232 -0.087681 11 1 0 2.352262 -1.145541 -1.569209 12 6 0 2.402092 0.760805 -0.516286 13 1 0 2.352813 1.143098 -1.570452 14 1 0 3.376856 1.128834 -0.089068 15 6 0 -0.277420 -0.704233 -1.026073 16 1 0 0.142172 -1.348909 -1.802586 17 6 0 -0.277410 0.704266 -1.026169 18 1 0 0.142189 1.348916 -1.802601 19 8 0 -1.949758 -2.219515 0.057872 20 8 0 -1.949701 2.219465 0.057822 21 8 0 -2.154876 0.000058 0.218586 22 6 0 -1.467157 -1.139554 -0.243189 23 6 0 -1.467029 1.139624 -0.243277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578453 0.8579928 0.6509096 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 468.6170122428 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001022 0.000175 0.000286 Ang= -0.12 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) = -0.515046925055E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-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 0.000032146 0.000168866 0.000099539 2 1 -0.000004530 0.000004728 0.000003365 3 6 -0.000018106 -0.000076626 -0.000087668 4 1 -0.000008929 -0.000005814 -0.000000682 5 6 0.000026268 -0.000071884 -0.000043054 6 1 -0.000005394 -0.000008750 0.000002690 7 6 0.000048901 -0.000029240 0.000088820 8 1 0.000009116 -0.000003687 0.000012322 9 6 -0.000056086 0.000069520 -0.000100989 10 1 -0.000004194 0.000007091 0.000001886 11 1 0.000008145 0.000009272 0.000065733 12 6 -0.000056153 -0.000049103 -0.000014704 13 1 -0.000006027 -0.000014785 -0.000003244 14 1 -0.000003316 -0.000002858 -0.000004647 15 6 0.000025913 0.000034090 0.000025042 16 1 -0.000016069 -0.000015995 -0.000042266 17 6 0.000043551 0.000016972 0.000017536 18 1 -0.000003323 -0.000000796 0.000004347 19 8 0.000025204 -0.000046364 0.000011349 20 8 -0.000018830 -0.000098676 -0.000022054 21 8 -0.000073250 0.000016159 -0.000039118 22 6 0.000028851 0.000086703 0.000019471 23 6 0.000026113 0.000011176 0.000006328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168866 RMS 0.000044889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114992 RMS 0.000021467 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 11 18 19 21 22 23 24 25 26 27 28 30 31 32 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 --- -0.07008 0.00052 0.00316 0.00767 0.00778 Eigenvalues --- 0.00985 0.01090 0.01189 0.01419 0.01627 Eigenvalues --- 0.01873 0.02180 0.02365 0.02509 0.02915 Eigenvalues --- 0.03301 0.03402 0.03521 0.03728 0.03901 Eigenvalues --- 0.03940 0.04089 0.04278 0.04843 0.05199 Eigenvalues --- 0.05422 0.06089 0.06581 0.07028 0.07675 Eigenvalues --- 0.08532 0.08922 0.10530 0.10747 0.10846 Eigenvalues --- 0.12009 0.12555 0.15408 0.15867 0.21271 Eigenvalues --- 0.26142 0.28139 0.28985 0.30567 0.31302 Eigenvalues --- 0.32817 0.34048 0.37544 0.38447 0.38803 Eigenvalues --- 0.39429 0.39728 0.40111 0.40671 0.40975 Eigenvalues --- 0.41998 0.43202 0.44955 0.46035 0.52700 Eigenvalues --- 0.59149 0.97109 0.975691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 R2 1 0.53946 0.50163 -0.16072 -0.15469 0.15017 D12 R3 D35 D73 D19 1 0.14902 -0.14384 -0.13545 0.13134 0.12893 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00192 0.00035 0.00001 -0.07008 2 R2 -0.04908 0.15017 -0.00001 0.00052 3 R3 0.05479 -0.14384 0.00000 0.00316 4 R4 -0.00192 0.00209 -0.00001 0.00767 5 R5 0.05721 -0.15469 -0.00001 0.00778 6 R6 -0.00203 0.00230 0.00000 0.00985 7 R7 0.00439 -0.00736 0.00000 0.01090 8 R8 -0.35670 0.50163 0.00000 0.01189 9 R9 -0.00203 -0.00299 0.00000 0.01419 10 R10 0.00140 -0.02260 0.00001 0.01627 11 R11 -0.27753 0.53946 0.00000 0.01873 12 R12 -0.00352 0.00129 0.00000 0.02180 13 R13 0.00739 -0.00242 0.00001 0.02365 14 R14 0.00933 0.01427 0.00001 0.02509 15 R15 0.20885 0.02265 -0.00001 0.02915 16 R16 -0.00329 0.00008 0.00000 0.03301 17 R17 -0.00352 0.00284 -0.00001 0.03402 18 R18 -0.01696 0.00981 0.00001 0.03521 19 R19 0.04890 -0.16072 0.00000 0.03728 20 R20 -0.00028 0.01381 0.00000 0.03901 21 R21 -0.00144 -0.01049 0.00000 0.03940 22 R22 0.00371 0.00523 -0.00001 0.04089 23 R23 0.00237 -0.00027 0.00000 0.04278 24 R24 0.00238 -0.00367 0.00000 0.04843 25 R25 0.00629 0.01186 0.00001 0.05199 26 R26 0.00152 0.01442 0.00002 0.05422 27 A1 0.01094 -0.03609 0.00001 0.06089 28 A2 0.01089 0.02934 0.00002 0.06581 29 A3 -0.02094 0.00903 -0.00001 0.07028 30 A4 0.01059 -0.04512 -0.00001 0.07675 31 A5 -0.01865 0.02741 -0.00001 0.08532 32 A6 0.00963 0.02185 0.00000 0.08922 33 A7 -0.01332 0.03232 0.00001 0.10530 34 A8 -0.02997 0.02857 0.00001 0.10747 35 A9 0.05598 -0.05187 0.00001 0.10846 36 A10 -0.00895 -0.01074 0.00000 0.12009 37 A11 0.00225 -0.02026 0.00003 0.12555 38 A12 0.07600 -0.05722 0.00003 0.15408 39 A13 -0.01284 0.01160 -0.00002 0.15867 40 A14 -0.03893 0.04418 0.00001 0.21271 41 A15 0.09138 -0.06946 -0.00006 0.26142 42 A16 -0.00361 -0.00186 0.00001 0.28139 43 A17 0.02990 -0.00925 0.00006 0.28985 44 A18 0.01948 -0.05924 0.00000 0.30567 45 A19 0.03076 -0.02211 -0.00001 0.31302 46 A20 -0.01797 -0.00979 0.00006 0.32817 47 A21 -0.02896 0.02894 0.00013 0.34048 48 A22 -0.00931 0.01766 0.00000 0.37544 49 A23 -0.01082 -0.02080 0.00001 0.38447 50 A24 0.03707 0.00474 -0.00005 0.38803 51 A25 -0.07953 0.07502 0.00003 0.39429 52 A26 -0.00962 0.00640 -0.00001 0.39728 53 A27 0.01223 0.00077 -0.00001 0.40111 54 A28 -0.00753 -0.00608 -0.00002 0.40671 55 A29 0.00143 0.01098 0.00000 0.40975 56 A30 0.00258 -0.01092 -0.00006 0.41998 57 A31 0.00131 -0.00232 0.00001 0.43202 58 A32 0.08888 -0.08313 -0.00004 0.44955 59 A33 0.02321 -0.00930 0.00009 0.46035 60 A34 0.04548 -0.02190 -0.00005 0.52700 61 A35 -0.05180 0.03020 0.00009 0.59149 62 A36 -0.02859 0.00815 0.00012 0.97109 63 A37 -0.00076 0.02064 -0.00004 0.97569 64 A38 -0.06942 0.04834 0.000001000.00000 65 A39 -0.00915 -0.00613 0.000001000.00000 66 A40 0.09572 -0.08624 0.000001000.00000 67 A41 0.05670 -0.03858 0.000001000.00000 68 A42 -0.03440 0.03284 0.000001000.00000 69 A43 -0.01422 0.03332 0.000001000.00000 70 A44 -0.02478 -0.00019 0.000001000.00000 71 A45 0.00209 -0.01992 0.000001000.00000 72 A46 -0.00682 0.00106 0.000001000.00000 73 A47 0.00290 -0.01452 0.000001000.00000 74 A48 0.00392 0.01351 0.000001000.00000 75 A49 -0.01026 0.01254 0.000001000.00000 76 A50 0.01060 -0.01923 0.000001000.00000 77 A51 -0.00027 0.00668 0.000001000.00000 78 D1 0.05890 -0.00894 0.000001000.00000 79 D2 0.04758 -0.03872 0.000001000.00000 80 D3 0.06582 0.00918 0.000001000.00000 81 D4 0.05451 -0.02059 0.000001000.00000 82 D5 -0.02600 0.02383 0.000001000.00000 83 D6 0.12447 -0.11625 0.000001000.00000 84 D7 0.00798 -0.02398 0.000001000.00000 85 D8 -0.03293 0.01223 0.000001000.00000 86 D9 0.11753 -0.12785 0.000001000.00000 87 D10 0.00105 -0.03559 0.000001000.00000 88 D11 -0.00674 -0.00393 0.000001000.00000 89 D12 -0.16508 0.14902 0.000001000.00000 90 D13 -0.09550 0.04712 0.000001000.00000 91 D14 -0.01818 -0.02710 0.000001000.00000 92 D15 -0.17653 0.12585 0.000001000.00000 93 D16 -0.10695 0.02395 0.000001000.00000 94 D17 -0.17769 0.10552 0.000001000.00000 95 D18 -0.18105 0.10907 0.000001000.00000 96 D19 -0.16735 0.12893 0.000001000.00000 97 D20 -0.03189 -0.03871 0.000001000.00000 98 D21 -0.03525 -0.03515 0.000001000.00000 99 D22 -0.02155 -0.01529 0.000001000.00000 100 D23 -0.07232 0.01597 0.000001000.00000 101 D24 -0.07568 0.01953 0.000001000.00000 102 D25 -0.06198 0.03939 0.000001000.00000 103 D26 0.02000 0.01356 0.000001000.00000 104 D27 0.03654 0.01495 0.000001000.00000 105 D28 0.01140 0.00427 0.000001000.00000 106 D29 0.02011 0.03001 0.000001000.00000 107 D30 0.03665 0.03141 0.000001000.00000 108 D31 0.01151 0.02072 0.000001000.00000 109 D32 0.02675 0.00398 0.000001000.00000 110 D33 0.04330 0.00538 0.000001000.00000 111 D34 0.01816 -0.00531 0.000001000.00000 112 D35 0.10264 -0.13545 0.000001000.00000 113 D36 0.10687 -0.11576 0.000001000.00000 114 D37 0.11064 -0.12149 0.000001000.00000 115 D38 -0.05170 0.01451 0.000001000.00000 116 D39 -0.04747 0.03420 0.000001000.00000 117 D40 -0.04370 0.02847 0.000001000.00000 118 D41 -0.00844 -0.02713 0.000001000.00000 119 D42 -0.00420 -0.00744 0.000001000.00000 120 D43 -0.00044 -0.01317 0.000001000.00000 121 D44 0.06410 -0.00481 0.000001000.00000 122 D45 0.06638 -0.00577 0.000001000.00000 123 D46 0.06891 0.01392 0.000001000.00000 124 D47 0.04882 0.00185 0.000001000.00000 125 D48 0.05111 0.00089 0.000001000.00000 126 D49 0.05364 0.02058 0.000001000.00000 127 D50 0.04351 0.01734 0.000001000.00000 128 D51 0.04580 0.01638 0.000001000.00000 129 D52 0.04833 0.03607 0.000001000.00000 130 D53 0.00794 0.05259 0.000001000.00000 131 D54 0.02997 0.03128 0.000001000.00000 132 D55 0.03139 0.01912 0.000001000.00000 133 D56 0.05352 -0.00037 0.000001000.00000 134 D57 0.04339 -0.01448 0.000001000.00000 135 D58 0.03952 -0.01159 0.000001000.00000 136 D59 0.04083 0.02350 0.000001000.00000 137 D60 0.03070 0.00939 0.000001000.00000 138 D61 0.02684 0.01227 0.000001000.00000 139 D62 0.03730 0.01153 0.000001000.00000 140 D63 0.02718 -0.00257 0.000001000.00000 141 D64 0.02331 0.00031 0.000001000.00000 142 D65 -0.11137 0.05369 0.000001000.00000 143 D66 0.12044 -0.05999 0.000001000.00000 144 D67 -0.06778 0.08261 0.000001000.00000 145 D68 -0.04902 -0.00406 0.000001000.00000 146 D69 0.05419 -0.10782 0.000001000.00000 147 D70 -0.10317 0.02791 0.000001000.00000 148 D71 -0.16114 0.09937 0.000001000.00000 149 D72 -0.05793 -0.00438 0.000001000.00000 150 D73 -0.21529 0.13134 0.000001000.00000 151 D74 0.01157 -0.02390 0.000001000.00000 152 D75 0.11478 -0.12765 0.000001000.00000 153 D76 -0.04258 0.00807 0.000001000.00000 154 D77 0.11379 0.00316 0.000001000.00000 155 D78 0.11406 -0.00274 0.000001000.00000 156 D79 0.23997 -0.10651 0.000001000.00000 157 D80 0.24024 -0.11241 0.000001000.00000 158 D81 0.07045 0.01562 0.000001000.00000 159 D82 0.07072 0.00972 0.000001000.00000 160 D83 -0.01612 -0.01039 0.000001000.00000 161 D84 -0.00697 -0.01169 0.000001000.00000 162 D85 -0.00783 -0.02209 0.000001000.00000 163 D86 0.00132 -0.02338 0.000001000.00000 164 D87 -0.15801 0.11489 0.000001000.00000 165 D88 -0.14886 0.11359 0.000001000.00000 166 D89 -0.06973 -0.02459 0.000001000.00000 167 D90 -0.06945 -0.02921 0.000001000.00000 168 D91 0.04307 0.02966 0.000001000.00000 169 D92 0.05023 0.02871 0.000001000.00000 RFO step: Lambda0=8.663683243D-10 Lambda=-3.47571676D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115897 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07988 0.00000 0.00000 0.00002 0.00002 2.07990 R2 2.64017 0.00011 0.00000 0.00035 0.00035 2.64052 R3 2.63267 -0.00009 0.00000 -0.00033 -0.00033 2.63235 R4 2.07991 0.00001 0.00000 -0.00003 -0.00003 2.07988 R5 2.63235 0.00006 0.00000 0.00022 0.00022 2.63257 R6 2.08316 -0.00001 0.00000 0.00002 0.00002 2.08318 R7 2.81690 -0.00005 0.00000 -0.00036 -0.00036 2.81654 R8 4.08629 0.00000 0.00000 0.00019 0.00019 4.08649 R9 2.08316 0.00000 0.00000 0.00002 0.00002 2.08317 R10 2.81682 -0.00007 0.00000 -0.00024 -0.00024 2.81658 R11 4.08669 -0.00002 0.00000 -0.00090 -0.00090 4.08579 R12 2.12806 0.00000 0.00000 -0.00003 -0.00003 2.12804 R13 2.12088 0.00005 0.00000 0.00027 0.00027 2.12115 R14 2.87785 0.00006 0.00000 0.00025 0.00025 2.87811 R15 4.21723 -0.00002 0.00000 -0.00202 -0.00202 4.21521 R16 2.12108 0.00000 0.00000 -0.00002 -0.00002 2.12106 R17 2.12804 0.00000 0.00000 0.00003 0.00003 2.12807 R18 2.06546 -0.00004 0.00000 -0.00019 -0.00019 2.06527 R19 2.66168 0.00002 0.00000 -0.00002 -0.00002 2.66166 R20 2.81429 -0.00001 0.00000 -0.00007 -0.00007 2.81422 R21 2.06533 0.00000 0.00000 0.00002 0.00002 2.06535 R22 2.81414 0.00004 0.00000 0.00020 0.00020 2.81434 R23 2.30659 -0.00005 0.00000 -0.00009 -0.00009 2.30650 R24 2.30646 0.00010 0.00000 0.00013 0.00013 2.30659 R25 2.66237 0.00007 0.00000 0.00027 0.00027 2.66265 R26 2.66248 0.00007 0.00000 0.00008 0.00008 2.66256 A1 2.10019 0.00000 0.00000 -0.00012 -0.00012 2.10007 A2 2.10716 -0.00001 0.00000 -0.00003 -0.00003 2.10713 A3 2.06322 0.00002 0.00000 0.00013 0.00013 2.06335 A4 2.10007 0.00002 0.00000 0.00012 0.00012 2.10019 A5 2.06339 -0.00004 0.00000 -0.00026 -0.00026 2.06313 A6 2.10712 0.00001 0.00000 0.00010 0.00010 2.10723 A7 2.09395 -0.00002 0.00000 -0.00014 -0.00014 2.09381 A8 2.09289 0.00001 0.00000 0.00044 0.00044 2.09333 A9 1.68877 0.00000 0.00000 -0.00029 -0.00029 1.68848 A10 2.02907 0.00000 0.00000 -0.00005 -0.00005 2.02902 A11 1.71122 0.00000 0.00000 -0.00003 -0.00003 1.71119 A12 1.65517 0.00000 0.00000 -0.00031 -0.00031 1.65486 A13 2.09384 0.00001 0.00000 0.00017 0.00017 2.09401 A14 2.09304 -0.00001 0.00000 -0.00023 -0.00023 2.09281 A15 1.68846 0.00000 0.00000 0.00025 0.00025 1.68871 A16 2.02916 0.00000 0.00000 -0.00008 -0.00008 2.02908 A17 1.71108 0.00000 0.00000 -0.00012 -0.00012 1.71096 A18 1.65532 0.00000 0.00000 0.00022 0.00022 1.65553 A19 1.87544 -0.00001 0.00000 0.00014 0.00014 1.87558 A20 1.92112 0.00001 0.00000 0.00033 0.00033 1.92144 A21 1.98203 0.00000 0.00000 -0.00005 -0.00005 1.98197 A22 1.85780 0.00000 0.00000 -0.00022 -0.00022 1.85757 A23 1.90373 0.00001 0.00000 0.00011 0.00011 1.90384 A24 1.91903 -0.00002 0.00000 -0.00030 -0.00030 1.91872 A25 1.74453 -0.00002 0.00000 0.00057 0.00057 1.74510 A26 1.98196 0.00001 0.00000 0.00004 0.00004 1.98199 A27 1.92136 -0.00001 0.00000 0.00001 0.00001 1.92137 A28 1.87549 -0.00001 0.00000 -0.00020 -0.00019 1.87530 A29 1.91880 0.00001 0.00000 0.00014 0.00014 1.91894 A30 1.90383 0.00000 0.00000 -0.00008 -0.00008 1.90374 A31 1.85771 0.00000 0.00000 0.00008 0.00008 1.85779 A32 1.54692 0.00000 0.00000 -0.00057 -0.00057 1.54636 A33 1.87761 0.00000 0.00000 -0.00029 -0.00029 1.87731 A34 1.74556 -0.00001 0.00000 0.00074 0.00074 1.74630 A35 2.20157 0.00000 0.00000 0.00021 0.00021 2.20178 A36 2.10336 -0.00001 0.00000 -0.00011 -0.00011 2.10325 A37 1.86748 0.00001 0.00000 0.00001 0.00001 1.86749 A38 1.82568 0.00001 0.00000 -0.00043 -0.00043 1.82525 A39 1.87751 0.00001 0.00000 0.00035 0.00035 1.87785 A40 1.54640 0.00000 0.00000 0.00046 0.00046 1.54686 A41 1.74609 -0.00001 0.00000 -0.00074 -0.00074 1.74535 A42 2.20172 -0.00001 0.00000 -0.00008 -0.00008 2.20165 A43 1.86743 0.00001 0.00000 0.00004 0.00004 1.86747 A44 2.10335 -0.00001 0.00000 -0.00005 -0.00005 2.10330 A45 1.88440 -0.00002 0.00000 -0.00008 -0.00008 1.88432 A46 2.35202 -0.00001 0.00000 0.00003 0.00003 2.35205 A47 1.90268 0.00001 0.00000 0.00006 0.00006 1.90273 A48 2.02845 0.00000 0.00000 -0.00008 -0.00008 2.02836 A49 2.35217 -0.00002 0.00000 -0.00023 -0.00023 2.35193 A50 1.90274 -0.00002 0.00000 -0.00003 -0.00003 1.90271 A51 2.02824 0.00003 0.00000 0.00026 0.00026 2.02850 D1 0.00006 0.00000 0.00000 -0.00052 -0.00052 -0.00046 D2 -2.97289 0.00001 0.00000 -0.00023 -0.00023 -2.97313 D3 2.97291 0.00000 0.00000 -0.00065 -0.00065 2.97226 D4 -0.00004 0.00000 0.00000 -0.00036 -0.00036 -0.00040 D5 0.01839 0.00000 0.00000 0.00016 0.00016 0.01855 D6 -2.72316 0.00000 0.00000 -0.00054 -0.00054 -2.72369 D7 1.82236 0.00000 0.00000 -0.00009 -0.00009 1.82227 D8 -2.95376 0.00000 0.00000 0.00030 0.00030 -2.95346 D9 0.58788 0.00000 0.00000 -0.00040 -0.00040 0.58748 D10 -1.14980 0.00000 0.00000 0.00005 0.00005 -1.14974 D11 2.95351 0.00000 0.00000 0.00012 0.00012 2.95363 D12 -0.58775 0.00000 0.00000 -0.00029 -0.00029 -0.58804 D13 1.14993 0.00000 0.00000 0.00007 0.00007 1.15000 D14 -0.01873 0.00001 0.00000 0.00041 0.00041 -0.01832 D15 2.72320 0.00001 0.00000 0.00000 0.00000 2.72319 D16 -1.82231 0.00000 0.00000 0.00035 0.00035 -1.82195 D17 1.54460 0.00000 0.00000 0.00215 0.00215 1.54674 D18 -2.72239 0.00000 0.00000 0.00213 0.00213 -2.72026 D19 -0.56240 -0.00001 0.00000 0.00195 0.00195 -0.56046 D20 -1.21132 0.00000 0.00000 0.00150 0.00150 -1.20982 D21 0.80488 0.00000 0.00000 0.00148 0.00148 0.80636 D22 2.96487 -0.00001 0.00000 0.00130 0.00130 2.96616 D23 -2.98178 0.00000 0.00000 0.00170 0.00170 -2.98008 D24 -0.96559 0.00000 0.00000 0.00169 0.00169 -0.96390 D25 1.19440 -0.00001 0.00000 0.00150 0.00150 1.19590 D26 -3.05130 0.00002 0.00000 0.00136 0.00136 -3.04994 D27 1.00342 0.00002 0.00000 0.00142 0.00142 1.00484 D28 -0.94354 0.00001 0.00000 0.00120 0.00120 -0.94234 D29 -0.92794 0.00001 0.00000 0.00114 0.00114 -0.92680 D30 3.12677 0.00001 0.00000 0.00120 0.00120 3.12797 D31 1.17982 0.00000 0.00000 0.00097 0.00097 1.18079 D32 1.12124 0.00001 0.00000 0.00102 0.00102 1.12226 D33 -1.10723 0.00001 0.00000 0.00108 0.00108 -1.10615 D34 -3.05418 0.00000 0.00000 0.00085 0.00085 -3.05333 D35 0.56205 0.00000 0.00000 0.00189 0.00189 0.56393 D36 2.72187 0.00000 0.00000 0.00211 0.00211 2.72397 D37 -1.54507 -0.00001 0.00000 0.00210 0.00210 -1.54296 D38 -2.96490 0.00000 0.00000 0.00155 0.00155 -2.96336 D39 -0.80508 0.00001 0.00000 0.00177 0.00177 -0.80332 D40 1.21117 0.00000 0.00000 0.00176 0.00176 1.21293 D41 -1.19450 0.00001 0.00000 0.00151 0.00151 -1.19300 D42 0.96531 0.00001 0.00000 0.00173 0.00173 0.96704 D43 2.98157 0.00000 0.00000 0.00172 0.00172 2.98329 D44 -1.00454 0.00000 0.00000 0.00127 0.00127 -1.00328 D45 3.05024 0.00001 0.00000 0.00110 0.00110 3.05134 D46 0.94255 0.00001 0.00000 0.00112 0.00112 0.94367 D47 -3.12768 -0.00001 0.00000 0.00106 0.00106 -3.12662 D48 0.92711 -0.00001 0.00000 0.00089 0.00089 0.92800 D49 -1.18059 0.00000 0.00000 0.00091 0.00091 -1.17967 D50 1.10623 -0.00001 0.00000 0.00112 0.00112 1.10734 D51 -1.12217 0.00000 0.00000 0.00095 0.00095 -1.12123 D52 3.05332 0.00000 0.00000 0.00097 0.00097 3.05429 D53 0.59037 0.00000 0.00000 -0.00193 -0.00193 0.58844 D54 2.61768 0.00000 0.00000 -0.00172 -0.00172 2.61596 D55 -1.60581 0.00000 0.00000 -0.00188 -0.00188 -1.60768 D56 0.00024 0.00000 0.00000 -0.00255 -0.00255 -0.00231 D57 -2.16098 0.00000 0.00000 -0.00270 -0.00270 -2.16368 D58 2.09133 0.00000 0.00000 -0.00283 -0.00283 2.08849 D59 -2.09076 0.00000 0.00000 -0.00277 -0.00277 -2.09353 D60 2.03121 0.00000 0.00000 -0.00292 -0.00292 2.02829 D61 0.00033 0.00000 0.00000 -0.00305 -0.00305 -0.00272 D62 2.16136 0.00001 0.00000 -0.00239 -0.00239 2.15897 D63 0.00015 0.00001 0.00000 -0.00254 -0.00254 -0.00239 D64 -2.03073 0.00000 0.00000 -0.00267 -0.00267 -2.03341 D65 0.35048 0.00001 0.00000 0.00326 0.00326 0.35373 D66 1.25887 0.00000 0.00000 -0.00239 -0.00239 1.25648 D67 -2.43634 0.00000 0.00000 -0.00214 -0.00214 -2.43848 D68 0.00062 0.00000 0.00000 -0.00156 -0.00156 -0.00094 D69 1.77244 0.00000 0.00000 -0.00071 -0.00071 1.77173 D70 -1.86241 0.00001 0.00000 -0.00088 -0.00088 -1.86329 D71 -1.77190 -0.00001 0.00000 -0.00067 -0.00067 -1.77257 D72 -0.00009 0.00000 0.00000 0.00019 0.00019 0.00010 D73 2.64825 0.00000 0.00000 0.00001 0.00001 2.64826 D74 1.86311 0.00000 0.00000 -0.00084 -0.00084 1.86227 D75 -2.64826 0.00000 0.00000 0.00001 0.00001 -2.64825 D76 0.00008 0.00000 0.00000 -0.00017 -0.00017 -0.00009 D77 -1.20271 0.00000 0.00000 0.00009 0.00009 -1.20262 D78 1.94900 0.00000 0.00000 0.00025 0.00025 1.94925 D79 0.44408 0.00000 0.00000 -0.00016 -0.00016 0.44392 D80 -2.68739 0.00000 0.00000 0.00000 0.00000 -2.68739 D81 3.12563 0.00000 0.00000 0.00011 0.00011 3.12574 D82 -0.00585 0.00000 0.00000 0.00027 0.00027 -0.00557 D83 1.20256 -0.00001 0.00000 -0.00018 -0.00018 1.20237 D84 -1.94923 -0.00001 0.00000 -0.00008 -0.00008 -1.94931 D85 -3.12569 0.00000 0.00000 -0.00009 -0.00009 -3.12578 D86 0.00571 0.00000 0.00000 0.00001 0.00001 0.00572 D87 -0.44393 0.00000 0.00000 -0.00026 -0.00026 -0.44420 D88 2.68747 0.00000 0.00000 -0.00016 -0.00016 2.68730 D89 0.00942 0.00000 0.00000 -0.00026 -0.00026 0.00916 D90 -3.12416 0.00000 0.00000 -0.00014 -0.00014 -3.12430 D91 -0.00937 0.00000 0.00000 0.00016 0.00016 -0.00921 D92 3.12416 0.00000 0.00000 0.00023 0.00024 3.12439 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005143 0.001800 NO RMS Displacement 0.001159 0.001200 YES Predicted change in Energy=-1.733479D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.628985 0.149827 0.069919 2 1 0 -2.128402 0.744064 -0.710377 3 6 0 -1.586319 -1.243698 -0.023487 4 1 0 -2.052135 -1.758030 -0.877801 5 6 0 -1.212265 0.743360 1.259226 6 1 0 -1.397496 1.815948 1.433767 7 6 0 -1.128829 -1.963784 1.077825 8 1 0 -1.247305 -3.059366 1.107447 9 6 0 -0.111253 0.126815 2.052376 10 1 0 0.859139 0.552487 1.671243 11 1 0 -0.192123 0.434922 3.128691 12 6 0 -0.063358 -1.391961 1.949199 13 1 0 -0.117626 -1.847255 2.973689 14 1 0 0.929115 -1.700283 1.515504 15 6 0 -2.795616 -0.043674 2.504168 16 1 0 -2.410123 0.559960 3.329664 17 6 0 -2.751408 -1.448357 2.410593 18 1 0 -2.325468 -2.130639 3.150573 19 8 0 -4.495294 1.489775 1.490741 20 8 0 -4.356025 -2.937469 1.195942 21 8 0 -4.628207 -0.719232 1.179060 22 6 0 -3.984465 0.407132 1.728802 23 6 0 -3.913053 -1.865980 1.577441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100635 0.000000 3 C 1.397304 2.171836 0.000000 4 H 2.171900 2.508849 1.100624 0.000000 5 C 1.392978 2.172244 2.394509 3.395471 0.000000 6 H 2.165555 2.506095 3.394213 4.306416 1.102370 7 C 2.394449 3.395476 1.393094 2.172396 2.714498 8 H 3.394269 4.306611 2.165778 2.506479 3.805916 9 C 2.496834 3.476017 2.891943 3.988183 1.490451 10 H 2.986157 3.825469 3.475436 4.506843 2.120590 11 H 3.391451 4.310823 3.833769 4.931599 2.151912 12 C 2.891366 3.987525 2.496575 3.475798 2.521041 13 H 3.834635 4.932595 3.391814 4.310947 3.293768 14 H 3.472247 4.503087 2.984019 3.823493 3.259230 15 C 2.706296 3.376241 3.048196 3.863871 2.162477 16 H 3.377029 4.054034 3.895569 4.817053 2.399003 17 C 3.048406 3.864621 2.706301 3.376154 2.915173 18 H 3.895644 4.817643 3.377523 4.054793 3.616115 19 O 3.468417 3.317103 4.269297 4.703961 3.374761 20 O 4.270371 4.706383 3.468017 3.316534 4.841048 21 O 3.313727 3.458357 3.312744 3.456288 3.716755 22 C 2.892470 3.083518 3.398068 3.900796 2.831722 23 C 3.398980 3.902745 2.892041 3.082675 3.768843 6 7 8 9 10 6 H 0.000000 7 C 3.805950 0.000000 8 H 4.888531 1.102367 0.000000 9 C 2.211396 2.521075 3.512158 0.000000 10 H 2.597139 3.261255 4.219058 1.126108 0.000000 11 H 2.496583 3.292000 4.172396 1.122464 1.800869 12 C 3.512304 1.490471 2.211451 1.523030 2.170055 13 H 4.174744 2.151839 2.495645 2.178488 2.899862 14 H 4.217070 2.120408 2.598158 2.169996 2.259231 15 C 2.560994 2.915383 3.666401 2.727451 3.795577 16 H 2.489447 3.616874 4.403398 2.665311 3.665855 17 C 3.666463 2.162105 2.560443 3.095143 4.193574 18 H 4.402738 2.399181 2.489846 3.347370 4.419197 19 O 3.115443 4.840522 5.602769 4.625247 5.438845 20 O 5.603966 3.372953 3.112367 5.304848 6.293143 21 O 4.114548 3.715482 4.112402 4.677751 5.654244 22 C 2.960442 3.768245 4.460351 3.896800 4.846126 23 C 4.461532 2.830386 2.958256 4.318621 5.350850 11 12 13 14 15 11 H 0.000000 12 C 2.178367 0.000000 13 H 2.288648 1.122415 0.000000 14 H 2.901491 1.126125 1.800992 0.000000 15 C 2.719791 3.096951 3.262666 4.194692 0.000000 16 H 2.230594 3.350072 3.343193 4.421582 1.092896 17 C 3.257660 2.727944 2.722683 3.796170 1.408490 18 H 3.336727 2.665724 2.232972 3.667557 2.234794 19 O 4.723651 5.306283 5.700778 6.292956 2.503478 20 O 5.696194 4.624174 4.723662 5.437413 3.538416 21 O 4.981162 4.677983 4.983821 5.653272 2.360228 22 C 4.042564 4.319767 4.645906 5.350698 1.489221 23 C 4.641751 3.896544 4.044147 4.845399 2.329869 16 17 18 19 20 16 H 0.000000 17 C 2.234838 0.000000 18 H 2.697881 1.092934 0.000000 19 O 2.931575 3.538344 4.535480 0.000000 20 O 4.535561 2.503524 2.931675 4.439233 0.000000 21 O 3.343849 2.360227 3.343880 2.234843 2.234937 22 C 2.250482 2.329829 3.348728 1.220547 3.407103 23 C 3.348772 1.489286 2.250603 3.406995 1.220596 21 22 23 21 O 0.000000 22 C 1.409012 0.000000 23 C 1.408965 2.279265 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 0.846488 -0.699407 1.435821 2 1 0 0.349810 -1.255636 2.245338 3 6 0 0.845803 0.697897 1.436281 4 1 0 0.348246 1.253213 2.245870 5 6 0 1.303896 -1.357514 0.296496 6 1 0 1.154138 -2.444564 0.191069 7 6 0 1.303116 1.356984 0.297343 8 1 0 1.152671 2.443966 0.192228 9 6 0 2.401374 -0.761232 -0.516789 10 1 0 3.376365 -1.130306 -0.091000 11 1 0 2.350797 -1.142602 -1.571266 12 6 0 2.401994 0.761797 -0.514892 13 1 0 2.354255 1.146041 -1.568407 14 1 0 3.376167 1.128918 -0.085512 15 6 0 -0.277518 -0.704517 -1.026012 16 1 0 0.141863 -1.349469 -1.802272 17 6 0 -0.276998 0.703973 -1.026106 18 1 0 0.142838 1.348412 -1.802598 19 8 0 -1.950290 -2.219150 0.058020 20 8 0 -1.948712 2.220083 0.057596 21 8 0 -2.154998 0.000508 0.218451 22 6 0 -1.467364 -1.139414 -0.243127 23 6 0 -1.466648 1.139851 -0.243345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577943 0.8580956 0.6509385 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 468.6215519282 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000203 0.000020 0.000015 Ang= -0.02 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) = -0.515046770803E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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 -0.000017679 -0.000094543 -0.000075614 2 1 -0.000001645 -0.000002096 -0.000000557 3 6 0.000006948 0.000052428 0.000036274 4 1 0.000005285 0.000003859 -0.000000724 5 6 -0.000030120 0.000053345 0.000033881 6 1 0.000001506 0.000005606 0.000004627 7 6 -0.000037774 -0.000001696 -0.000050386 8 1 -0.000001775 -0.000001168 -0.000011387 9 6 0.000057556 -0.000067291 0.000039845 10 1 0.000002709 -0.000009048 -0.000010508 11 1 -0.000004756 0.000011282 -0.000017820 12 6 0.000035432 0.000047753 0.000014711 13 1 -0.000002803 0.000006292 0.000003645 14 1 0.000006395 0.000000483 0.000012089 15 6 -0.000007798 -0.000016133 -0.000019944 16 1 -0.000007005 0.000009006 0.000027495 17 6 -0.000038195 -0.000013071 -0.000011249 18 1 0.000000130 0.000000482 -0.000000291 19 8 -0.000013740 0.000029941 -0.000010695 20 8 0.000013640 0.000065410 0.000015986 21 8 0.000029685 -0.000008089 0.000017793 22 6 0.000002353 -0.000056023 -0.000000488 23 6 0.000001651 -0.000016729 0.000003314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094543 RMS 0.000028557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067366 RMS 0.000013276 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 11 18 19 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06991 0.00050 0.00284 0.00765 0.00787 Eigenvalues --- 0.00987 0.01109 0.01182 0.01419 0.01628 Eigenvalues --- 0.01875 0.02177 0.02366 0.02504 0.02925 Eigenvalues --- 0.03299 0.03406 0.03514 0.03729 0.03903 Eigenvalues --- 0.03938 0.04086 0.04277 0.04845 0.05194 Eigenvalues --- 0.05429 0.06097 0.06578 0.07028 0.07634 Eigenvalues --- 0.08526 0.08918 0.10530 0.10743 0.10846 Eigenvalues --- 0.12004 0.12561 0.15424 0.15888 0.21270 Eigenvalues --- 0.26169 0.28137 0.29020 0.30578 0.31315 Eigenvalues --- 0.32859 0.34178 0.37556 0.38457 0.38830 Eigenvalues --- 0.39445 0.39738 0.40112 0.40687 0.40978 Eigenvalues --- 0.42016 0.43205 0.44976 0.46070 0.52792 Eigenvalues --- 0.59271 0.97215 0.975801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 R2 1 0.53762 0.50345 -0.16096 -0.15489 0.15007 D12 R3 D35 D73 D9 1 0.14855 -0.14387 -0.13659 0.13225 -0.12963 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00191 0.00037 -0.00001 -0.06991 2 R2 -0.04910 0.15007 0.00001 0.00050 3 R3 0.05478 -0.14387 0.00001 0.00284 4 R4 -0.00191 0.00209 0.00001 0.00765 5 R5 0.05718 -0.15489 0.00001 0.00787 6 R6 -0.00202 0.00227 0.00000 0.00987 7 R7 0.00445 -0.00724 -0.00001 0.01109 8 R8 -0.35671 0.50345 0.00000 0.01182 9 R9 -0.00202 -0.00296 0.00000 0.01419 10 R10 0.00133 -0.02247 -0.00001 0.01628 11 R11 -0.27744 0.53762 0.00000 0.01875 12 R12 -0.00351 0.00123 0.00000 0.02177 13 R13 0.00740 -0.00243 0.00000 0.02366 14 R14 0.00933 0.01422 -0.00001 0.02504 15 R15 0.20899 0.01573 0.00001 0.02925 16 R16 -0.00327 0.00011 0.00000 0.03299 17 R17 -0.00351 0.00283 0.00000 0.03406 18 R18 -0.01696 0.00973 -0.00001 0.03514 19 R19 0.04890 -0.16096 0.00000 0.03729 20 R20 -0.00029 0.01371 0.00000 0.03903 21 R21 -0.00143 -0.01042 0.00000 0.03938 22 R22 0.00368 0.00534 0.00001 0.04086 23 R23 0.00236 -0.00019 0.00000 0.04277 24 R24 0.00236 -0.00374 0.00000 0.04845 25 R25 0.00626 0.01149 0.00000 0.05194 26 R26 0.00150 0.01456 -0.00001 0.05429 27 A1 0.01093 -0.03607 -0.00001 0.06097 28 A2 0.01088 0.02921 -0.00001 0.06578 29 A3 -0.02092 0.00911 0.00000 0.07028 30 A4 0.01058 -0.04518 0.00001 0.07634 31 A5 -0.01863 0.02734 0.00000 0.08526 32 A6 0.00962 0.02199 -0.00001 0.08918 33 A7 -0.01327 0.03251 -0.00001 0.10530 34 A8 -0.02994 0.02907 -0.00001 0.10743 35 A9 0.05595 -0.05189 -0.00001 0.10846 36 A10 -0.00893 -0.01092 0.00000 0.12004 37 A11 0.00220 -0.02039 -0.00001 0.12561 38 A12 0.07604 -0.05864 -0.00001 0.15424 39 A13 -0.01287 0.01137 0.00002 0.15888 40 A14 -0.03894 0.04445 -0.00001 0.21270 41 A15 0.09137 -0.06931 0.00004 0.26169 42 A16 -0.00361 -0.00238 0.00001 0.28137 43 A17 0.02990 -0.00804 -0.00004 0.29020 44 A18 0.01945 -0.05925 0.00000 0.30578 45 A19 0.03070 -0.02188 0.00002 0.31315 46 A20 -0.01793 -0.01004 -0.00005 0.32859 47 A21 -0.02889 0.02858 -0.00006 0.34178 48 A22 -0.00930 0.01766 0.00001 0.37556 49 A23 -0.01080 -0.02047 0.00001 0.38457 50 A24 0.03700 0.00483 0.00003 0.38830 51 A25 -0.07961 0.07611 -0.00002 0.39445 52 A26 -0.00962 0.00668 0.00000 0.39738 53 A27 0.01223 0.00054 0.00000 0.40112 54 A28 -0.00754 -0.00615 0.00001 0.40687 55 A29 0.00140 0.01105 0.00000 0.40978 56 A30 0.00260 -0.01094 0.00005 0.42016 57 A31 0.00130 -0.00239 0.00000 0.43205 58 A32 0.08884 -0.08290 0.00003 0.44976 59 A33 0.02319 -0.00931 -0.00004 0.46070 60 A34 0.04548 -0.02339 0.00005 0.52792 61 A35 -0.05169 0.03011 -0.00004 0.59271 62 A36 -0.02862 0.00856 -0.00008 0.97215 63 A37 -0.00078 0.02088 0.00003 0.97580 64 A38 -0.06917 0.05035 0.000001000.00000 65 A39 -0.00919 -0.00610 0.000001000.00000 66 A40 0.09576 -0.08611 0.000001000.00000 67 A41 0.05668 -0.03664 0.000001000.00000 68 A42 -0.03443 0.03275 0.000001000.00000 69 A43 -0.01421 0.03312 0.000001000.00000 70 A44 -0.02478 -0.00089 0.000001000.00000 71 A45 0.00210 -0.01988 0.000001000.00000 72 A46 -0.00679 0.00113 0.000001000.00000 73 A47 0.00289 -0.01458 0.000001000.00000 74 A48 0.00390 0.01350 0.000001000.00000 75 A49 -0.01022 0.01267 0.000001000.00000 76 A50 0.01059 -0.01924 0.000001000.00000 77 A51 -0.00030 0.00656 0.000001000.00000 78 D1 0.05892 -0.00672 0.000001000.00000 79 D2 0.04762 -0.03654 0.000001000.00000 80 D3 0.06582 0.01115 0.000001000.00000 81 D4 0.05452 -0.01866 0.000001000.00000 82 D5 -0.02596 0.02355 0.000001000.00000 83 D6 0.12452 -0.11827 0.000001000.00000 84 D7 0.00794 -0.02438 0.000001000.00000 85 D8 -0.03288 0.01218 0.000001000.00000 86 D9 0.11760 -0.12963 0.000001000.00000 87 D10 0.00102 -0.03575 0.000001000.00000 88 D11 -0.00674 -0.00277 0.000001000.00000 89 D12 -0.16503 0.14855 0.000001000.00000 90 D13 -0.09552 0.04683 0.000001000.00000 91 D14 -0.01816 -0.02594 0.000001000.00000 92 D15 -0.17645 0.12538 0.000001000.00000 93 D16 -0.10695 0.02366 0.000001000.00000 94 D17 -0.17783 0.10604 0.000001000.00000 95 D18 -0.18119 0.10958 0.000001000.00000 96 D19 -0.16751 0.12910 0.000001000.00000 97 D20 -0.03201 -0.03992 0.000001000.00000 98 D21 -0.03537 -0.03638 0.000001000.00000 99 D22 -0.02169 -0.01686 0.000001000.00000 100 D23 -0.07240 0.01566 0.000001000.00000 101 D24 -0.07576 0.01920 0.000001000.00000 102 D25 -0.06208 0.03872 0.000001000.00000 103 D26 0.01995 0.01082 0.000001000.00000 104 D27 0.03647 0.01217 0.000001000.00000 105 D28 0.01134 0.00184 0.000001000.00000 106 D29 0.02008 0.02747 0.000001000.00000 107 D30 0.03660 0.02882 0.000001000.00000 108 D31 0.01147 0.01849 0.000001000.00000 109 D32 0.02673 0.00097 0.000001000.00000 110 D33 0.04325 0.00232 0.000001000.00000 111 D34 0.01812 -0.00802 0.000001000.00000 112 D35 0.10252 -0.13659 0.000001000.00000 113 D36 0.10674 -0.11677 0.000001000.00000 114 D37 0.11049 -0.12274 0.000001000.00000 115 D38 -0.05175 0.01184 0.000001000.00000 116 D39 -0.04754 0.03166 0.000001000.00000 117 D40 -0.04379 0.02569 0.000001000.00000 118 D41 -0.00850 -0.02852 0.000001000.00000 119 D42 -0.00428 -0.00871 0.000001000.00000 120 D43 -0.00053 -0.01468 0.000001000.00000 121 D44 0.06404 -0.00751 0.000001000.00000 122 D45 0.06628 -0.00836 0.000001000.00000 123 D46 0.06886 0.01181 0.000001000.00000 124 D47 0.04878 -0.00091 0.000001000.00000 125 D48 0.05102 -0.00177 0.000001000.00000 126 D49 0.05360 0.01840 0.000001000.00000 127 D50 0.04348 0.01491 0.000001000.00000 128 D51 0.04572 0.01406 0.000001000.00000 129 D52 0.04830 0.03423 0.000001000.00000 130 D53 0.00818 0.05499 0.000001000.00000 131 D54 0.03016 0.03383 0.000001000.00000 132 D55 0.03156 0.02209 0.000001000.00000 133 D56 0.05369 0.00078 0.000001000.00000 134 D57 0.04357 -0.01329 0.000001000.00000 135 D58 0.03972 -0.01035 0.000001000.00000 136 D59 0.04103 0.02436 0.000001000.00000 137 D60 0.03091 0.01029 0.000001000.00000 138 D61 0.02706 0.01322 0.000001000.00000 139 D62 0.03752 0.01215 0.000001000.00000 140 D63 0.02740 -0.00192 0.000001000.00000 141 D64 0.02355 0.00101 0.000001000.00000 142 D65 -0.11165 0.05025 0.000001000.00000 143 D66 0.12051 -0.05811 0.000001000.00000 144 D67 -0.06769 0.08594 0.000001000.00000 145 D68 -0.04901 -0.00081 0.000001000.00000 146 D69 0.05420 -0.10440 0.000001000.00000 147 D70 -0.10312 0.02904 0.000001000.00000 148 D71 -0.16115 0.10240 0.000001000.00000 149 D72 -0.05794 -0.00119 0.000001000.00000 150 D73 -0.21527 0.13225 0.000001000.00000 151 D74 0.01157 -0.02222 0.000001000.00000 152 D75 0.11478 -0.12582 0.000001000.00000 153 D76 -0.04255 0.00763 0.000001000.00000 154 D77 0.11374 0.00432 0.000001000.00000 155 D78 0.11399 -0.00237 0.000001000.00000 156 D79 0.23985 -0.10589 0.000001000.00000 157 D80 0.24010 -0.11258 0.000001000.00000 158 D81 0.07040 0.01731 0.000001000.00000 159 D82 0.07065 0.01062 0.000001000.00000 160 D83 -0.01604 -0.01162 0.000001000.00000 161 D84 -0.00691 -0.01257 0.000001000.00000 162 D85 -0.00781 -0.02258 0.000001000.00000 163 D86 0.00133 -0.02353 0.000001000.00000 164 D87 -0.15797 0.11247 0.000001000.00000 165 D88 -0.14884 0.11152 0.000001000.00000 166 D89 -0.06966 -0.02557 0.000001000.00000 167 D90 -0.06939 -0.03082 0.000001000.00000 168 D91 0.04302 0.03036 0.000001000.00000 169 D92 0.05017 0.02969 0.000001000.00000 RFO step: Lambda0=1.384437801D-09 Lambda=-3.06006672D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00144532 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R2 2.64052 -0.00006 0.00000 -0.00004 -0.00004 2.64048 R3 2.63235 0.00007 0.00000 0.00008 0.00008 2.63243 R4 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R5 2.63257 -0.00002 0.00000 -0.00005 -0.00005 2.63251 R6 2.08318 0.00001 0.00000 -0.00001 -0.00001 2.08317 R7 2.81654 0.00005 0.00000 0.00003 0.00003 2.81658 R8 4.08649 0.00000 0.00000 -0.00025 -0.00025 4.08624 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.81658 0.00005 0.00000 0.00004 0.00004 2.81662 R11 4.08579 0.00001 0.00000 0.00047 0.00046 4.08625 R12 2.12804 0.00000 0.00000 0.00004 0.00004 2.12808 R13 2.12115 -0.00001 0.00000 -0.00008 -0.00008 2.12107 R14 2.87811 -0.00004 0.00000 -0.00002 -0.00002 2.87809 R15 4.21521 0.00001 0.00000 0.00441 0.00441 4.21962 R16 2.12106 0.00000 0.00000 0.00003 0.00003 2.12109 R17 2.12807 0.00000 0.00000 -0.00003 -0.00003 2.12804 R18 2.06527 0.00002 0.00000 0.00001 0.00001 2.06529 R19 2.66166 -0.00001 0.00000 0.00000 0.00000 2.66166 R20 2.81422 -0.00001 0.00000 0.00002 0.00002 2.81424 R21 2.06535 0.00000 0.00000 0.00000 0.00000 2.06534 R22 2.81434 -0.00004 0.00000 -0.00003 -0.00003 2.81431 R23 2.30650 0.00003 0.00000 0.00001 0.00001 2.30651 R24 2.30659 -0.00007 0.00000 -0.00002 -0.00002 2.30657 R25 2.66265 -0.00003 0.00000 -0.00005 -0.00005 2.66260 R26 2.66256 -0.00003 0.00000 -0.00002 -0.00002 2.66254 A1 2.10007 0.00000 0.00000 0.00004 0.00004 2.10011 A2 2.10713 0.00001 0.00000 0.00007 0.00007 2.10720 A3 2.06335 -0.00001 0.00000 -0.00010 -0.00010 2.06325 A4 2.10019 -0.00001 0.00000 -0.00004 -0.00004 2.10015 A5 2.06313 0.00002 0.00000 0.00011 0.00011 2.06324 A6 2.10723 -0.00001 0.00000 -0.00007 -0.00007 2.10716 A7 2.09381 0.00001 0.00000 0.00010 0.00010 2.09391 A8 2.09333 -0.00001 0.00000 -0.00044 -0.00044 2.09289 A9 1.68848 0.00000 0.00000 0.00017 0.00017 1.68865 A10 2.02902 0.00000 0.00000 0.00013 0.00013 2.02915 A11 1.71119 0.00000 0.00000 -0.00020 -0.00020 1.71100 A12 1.65486 0.00000 0.00000 0.00059 0.00059 1.65545 A13 2.09401 -0.00001 0.00000 -0.00009 -0.00009 2.09392 A14 2.09281 0.00000 0.00000 0.00035 0.00035 2.09317 A15 1.68871 0.00000 0.00000 -0.00013 -0.00013 1.68858 A16 2.02908 0.00000 0.00000 -0.00009 -0.00009 2.02899 A17 1.71096 0.00000 0.00000 0.00015 0.00015 1.71111 A18 1.65553 0.00000 0.00000 -0.00047 -0.00047 1.65507 A19 1.87558 0.00001 0.00000 -0.00025 -0.00025 1.87533 A20 1.92144 -0.00001 0.00000 0.00015 0.00015 1.92159 A21 1.98197 0.00000 0.00000 -0.00001 -0.00001 1.98196 A22 1.85757 0.00000 0.00000 0.00006 0.00006 1.85764 A23 1.90384 -0.00001 0.00000 -0.00010 -0.00010 1.90374 A24 1.91872 0.00001 0.00000 0.00014 0.00014 1.91886 A25 1.74510 0.00001 0.00000 -0.00179 -0.00180 1.74330 A26 1.98199 -0.00001 0.00000 0.00001 0.00000 1.98200 A27 1.92137 0.00000 0.00000 -0.00012 -0.00011 1.92126 A28 1.87530 0.00001 0.00000 0.00022 0.00022 1.87552 A29 1.91894 0.00000 0.00000 -0.00007 -0.00007 1.91887 A30 1.90374 0.00000 0.00000 0.00005 0.00005 1.90379 A31 1.85779 0.00000 0.00000 -0.00008 -0.00008 1.85771 A32 1.54636 0.00000 0.00000 0.00031 0.00031 1.54667 A33 1.87731 0.00000 0.00000 0.00039 0.00039 1.87770 A34 1.74630 0.00000 0.00000 -0.00072 -0.00072 1.74558 A35 2.20178 0.00000 0.00000 -0.00010 -0.00010 2.20168 A36 2.10325 0.00000 0.00000 0.00007 0.00007 2.10332 A37 1.86749 -0.00001 0.00000 0.00000 0.00000 1.86749 A38 1.82525 0.00000 0.00000 0.00074 0.00074 1.82599 A39 1.87785 0.00000 0.00000 -0.00041 -0.00041 1.87744 A40 1.54686 0.00000 0.00000 -0.00025 -0.00025 1.54660 A41 1.74535 0.00000 0.00000 0.00074 0.00074 1.74609 A42 2.20165 0.00000 0.00000 0.00008 0.00008 2.20172 A43 1.86747 -0.00001 0.00000 -0.00001 -0.00001 1.86746 A44 2.10330 0.00000 0.00000 -0.00007 -0.00007 2.10324 A45 1.88432 0.00000 0.00000 0.00001 0.00001 1.88433 A46 2.35205 0.00000 0.00000 -0.00001 -0.00001 2.35204 A47 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90272 A48 2.02836 0.00000 0.00000 0.00002 0.00002 2.02838 A49 2.35193 0.00001 0.00000 0.00005 0.00005 2.35199 A50 1.90271 0.00001 0.00000 0.00001 0.00001 1.90272 A51 2.02850 -0.00002 0.00000 -0.00006 -0.00006 2.02844 D1 -0.00046 0.00000 0.00000 0.00059 0.00059 0.00013 D2 -2.97313 0.00000 0.00000 0.00057 0.00057 -2.97256 D3 2.97226 0.00000 0.00000 0.00067 0.00067 2.97293 D4 -0.00040 0.00000 0.00000 0.00064 0.00064 0.00024 D5 0.01855 0.00000 0.00000 0.00002 0.00002 0.01857 D6 -2.72369 0.00000 0.00000 0.00062 0.00062 -2.72307 D7 1.82227 0.00000 0.00000 -0.00008 -0.00008 1.82219 D8 -2.95346 0.00000 0.00000 -0.00005 -0.00005 -2.95351 D9 0.58748 0.00000 0.00000 0.00055 0.00055 0.58803 D10 -1.14974 0.00000 0.00000 -0.00015 -0.00015 -1.14990 D11 2.95363 0.00000 0.00000 -0.00009 -0.00009 2.95355 D12 -0.58804 0.00000 0.00000 0.00039 0.00039 -0.58765 D13 1.15000 0.00000 0.00000 -0.00016 -0.00016 1.14984 D14 -0.01832 0.00000 0.00000 -0.00011 -0.00011 -0.01843 D15 2.72319 0.00000 0.00000 0.00036 0.00036 2.72355 D16 -1.82195 0.00000 0.00000 -0.00019 -0.00019 -1.82214 D17 1.54674 0.00000 0.00000 -0.00318 -0.00318 1.54356 D18 -2.72026 0.00000 0.00000 -0.00317 -0.00317 -2.72343 D19 -0.56046 0.00000 0.00000 -0.00288 -0.00288 -0.56334 D20 -1.20982 0.00000 0.00000 -0.00260 -0.00260 -1.21242 D21 0.80636 0.00000 0.00000 -0.00259 -0.00259 0.80377 D22 2.96616 0.00000 0.00000 -0.00230 -0.00230 2.96386 D23 -2.98008 0.00000 0.00000 -0.00271 -0.00271 -2.98280 D24 -0.96390 0.00000 0.00000 -0.00270 -0.00270 -0.96660 D25 1.19590 0.00000 0.00000 -0.00241 -0.00241 1.19349 D26 -3.04994 -0.00001 0.00000 -0.00116 -0.00116 -3.05110 D27 1.00484 -0.00001 0.00000 -0.00126 -0.00126 1.00358 D28 -0.94234 -0.00001 0.00000 -0.00109 -0.00109 -0.94343 D29 -0.92680 0.00000 0.00000 -0.00106 -0.00106 -0.92787 D30 3.12797 0.00000 0.00000 -0.00116 -0.00116 3.12681 D31 1.18079 0.00000 0.00000 -0.00099 -0.00099 1.17980 D32 1.12226 0.00000 0.00000 -0.00085 -0.00085 1.12141 D33 -1.10615 0.00000 0.00000 -0.00094 -0.00094 -1.10709 D34 -3.05333 0.00000 0.00000 -0.00077 -0.00077 -3.05410 D35 0.56393 0.00000 0.00000 -0.00274 -0.00274 0.56120 D36 2.72397 0.00000 0.00000 -0.00291 -0.00291 2.72106 D37 -1.54296 0.00000 0.00000 -0.00295 -0.00295 -1.54591 D38 -2.96336 0.00000 0.00000 -0.00228 -0.00228 -2.96564 D39 -0.80332 -0.00001 0.00000 -0.00246 -0.00246 -0.80577 D40 1.21293 0.00000 0.00000 -0.00250 -0.00250 1.21043 D41 -1.19300 -0.00001 0.00000 -0.00237 -0.00237 -1.19537 D42 0.96704 -0.00001 0.00000 -0.00255 -0.00255 0.96450 D43 2.98329 0.00000 0.00000 -0.00259 -0.00259 2.98070 D44 -1.00328 0.00000 0.00000 -0.00123 -0.00123 -1.00451 D45 3.05134 0.00000 0.00000 -0.00113 -0.00113 3.05021 D46 0.94367 -0.00001 0.00000 -0.00107 -0.00107 0.94260 D47 -3.12662 0.00001 0.00000 -0.00114 -0.00114 -3.12776 D48 0.92800 0.00000 0.00000 -0.00104 -0.00104 0.92696 D49 -1.17967 0.00000 0.00000 -0.00098 -0.00098 -1.18065 D50 1.10734 0.00000 0.00000 -0.00098 -0.00098 1.10636 D51 -1.12123 0.00000 0.00000 -0.00088 -0.00088 -1.12211 D52 3.05429 0.00000 0.00000 -0.00082 -0.00082 3.05347 D53 0.58844 0.00000 0.00000 0.00243 0.00243 0.59088 D54 2.61596 0.00000 0.00000 0.00225 0.00225 2.61821 D55 -1.60768 0.00000 0.00000 0.00224 0.00224 -1.60544 D56 -0.00231 0.00000 0.00000 0.00372 0.00372 0.00141 D57 -2.16368 0.00000 0.00000 0.00392 0.00392 -2.15975 D58 2.08849 0.00001 0.00000 0.00403 0.00403 2.09253 D59 -2.09353 0.00000 0.00000 0.00411 0.00411 -2.08942 D60 2.02829 0.00000 0.00000 0.00431 0.00431 2.03260 D61 -0.00272 0.00001 0.00000 0.00442 0.00442 0.00170 D62 2.15897 -0.00001 0.00000 0.00401 0.00401 2.16299 D63 -0.00239 -0.00001 0.00000 0.00421 0.00421 0.00182 D64 -2.03341 0.00000 0.00000 0.00433 0.00432 -2.02908 D65 0.35373 -0.00001 0.00000 -0.00357 -0.00357 0.35016 D66 1.25648 0.00000 0.00000 0.00250 0.00250 1.25897 D67 -2.43848 0.00000 0.00000 0.00243 0.00243 -2.43606 D68 -0.00094 0.00000 0.00000 0.00149 0.00149 0.00055 D69 1.77173 0.00000 0.00000 0.00086 0.00086 1.77259 D70 -1.86329 0.00000 0.00000 0.00083 0.00083 -1.86246 D71 -1.77257 0.00000 0.00000 0.00081 0.00081 -1.77176 D72 0.00010 0.00000 0.00000 0.00018 0.00018 0.00028 D73 2.64826 0.00000 0.00000 0.00015 0.00015 2.64841 D74 1.86227 0.00000 0.00000 0.00084 0.00084 1.86311 D75 -2.64825 0.00000 0.00000 0.00021 0.00021 -2.64804 D76 -0.00009 0.00000 0.00000 0.00018 0.00018 0.00010 D77 -1.20262 0.00000 0.00000 0.00003 0.00003 -1.20259 D78 1.94925 0.00000 0.00000 -0.00005 -0.00005 1.94920 D79 0.44392 0.00000 0.00000 -0.00002 -0.00002 0.44390 D80 -2.68739 0.00000 0.00000 -0.00010 -0.00010 -2.68749 D81 3.12574 0.00000 0.00000 -0.00011 -0.00011 3.12563 D82 -0.00557 0.00000 0.00000 -0.00019 -0.00019 -0.00576 D83 1.20237 0.00000 0.00000 0.00016 0.00016 1.20254 D84 -1.94931 0.00001 0.00000 0.00003 0.00004 -1.94927 D85 -3.12578 0.00000 0.00000 0.00001 0.00001 -3.12577 D86 0.00572 0.00000 0.00000 -0.00012 -0.00012 0.00560 D87 -0.44420 0.00000 0.00000 0.00003 0.00003 -0.44417 D88 2.68730 0.00000 0.00000 -0.00010 -0.00010 2.68720 D89 0.00916 0.00000 0.00000 0.00011 0.00011 0.00927 D90 -3.12430 0.00000 0.00000 0.00005 0.00005 -3.12425 D91 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D92 3.12439 0.00000 0.00000 -0.00010 -0.00010 3.12429 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007504 0.001800 NO RMS Displacement 0.001445 0.001200 NO Predicted change in Energy=-1.523687D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629490 0.149654 0.069956 2 1 0 -2.129493 0.743565 -0.710205 3 6 0 -1.585705 -1.243809 -0.023533 4 1 0 -2.050760 -1.758402 -0.878110 5 6 0 -1.212949 0.743355 1.259292 6 1 0 -1.398888 1.815771 1.434109 7 6 0 -1.128150 -1.963739 1.077818 8 1 0 -1.245951 -3.059403 1.107143 9 6 0 -0.110733 0.127449 2.051299 10 1 0 0.859046 0.551970 1.667272 11 1 0 -0.189095 0.437373 3.127234 12 6 0 -0.063814 -1.391497 1.950335 13 1 0 -0.120505 -1.845258 2.975392 14 1 0 0.929309 -1.701247 1.519188 15 6 0 -2.795340 -0.044617 2.504630 16 1 0 -2.409461 0.558173 3.330571 17 6 0 -2.751784 -1.449255 2.410065 18 1 0 -2.326249 -2.132324 3.149548 19 8 0 -4.494505 1.490320 1.492574 20 8 0 -4.357077 -2.936690 1.194252 21 8 0 -4.628248 -0.718378 1.179088 22 6 0 -3.984089 0.407275 1.729727 23 6 0 -3.913568 -1.865725 1.576561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100629 0.000000 3 C 1.397282 2.171837 0.000000 4 H 2.171860 2.508831 1.100630 0.000000 5 C 1.393021 2.172319 2.394453 3.395468 0.000000 6 H 2.165649 2.506290 3.394208 4.306508 1.102365 7 C 2.394485 3.395469 1.393065 2.172332 2.714495 8 H 3.394246 4.306503 2.165697 2.506302 3.805944 9 C 2.496565 3.475758 2.891508 3.987679 1.490468 10 H 2.984307 3.823672 3.472816 4.503750 2.120434 11 H 3.391823 4.311013 3.834608 4.932546 2.152001 12 C 2.891766 3.987981 2.496822 3.476015 2.521040 13 H 3.833832 4.931700 3.391475 4.310790 3.292317 14 H 3.474703 4.505948 2.985722 3.825064 3.260812 15 C 2.706397 3.376351 3.048423 3.864504 2.162343 16 H 3.377404 4.054704 3.895604 4.817488 2.399194 17 C 3.048305 3.864167 2.706353 3.376256 2.915447 18 H 3.895740 4.817379 3.377322 4.054349 3.616910 19 O 3.468362 3.317100 4.270264 4.705978 3.373571 20 O 4.269578 4.704611 3.468335 3.316948 4.840713 21 O 3.313036 3.456947 3.313524 3.457913 3.715826 22 C 2.892291 3.083162 3.398859 3.902401 2.830808 23 C 3.398328 3.901361 2.892409 3.083340 3.768462 6 7 8 9 10 6 H 0.000000 7 C 3.805908 0.000000 8 H 4.888519 1.102368 0.000000 9 C 2.211491 2.521086 3.512290 0.000000 10 H 2.598042 3.259632 4.217436 1.126129 0.000000 11 H 2.496047 3.293519 4.174344 1.122420 1.800894 12 C 3.512190 1.490490 2.211409 1.523021 2.169990 13 H 4.172882 2.151784 2.496224 2.178444 2.901276 14 H 4.218667 2.120577 2.597330 2.170014 2.259171 15 C 2.560691 2.915192 3.666403 2.728046 3.796265 16 H 2.489855 3.616172 4.402755 2.665748 3.667389 17 C 3.666498 2.162352 2.560804 3.096750 4.194608 18 H 4.403429 2.399151 2.489565 3.349812 4.421389 19 O 3.113227 4.840959 5.603716 4.624613 5.437971 20 O 5.603062 3.374338 3.114763 5.306121 6.293046 21 O 4.112872 3.716432 4.114062 4.678047 5.653539 22 C 2.958803 3.768698 4.461263 3.896742 4.845699 23 C 4.460642 2.831414 2.959967 4.319685 5.350825 11 12 13 14 15 11 H 0.000000 12 C 2.178428 0.000000 13 H 2.288704 1.122433 0.000000 14 H 2.900058 1.126111 1.800938 0.000000 15 C 2.722584 3.095572 3.258631 4.193869 0.000000 16 H 2.232927 3.347884 3.337957 4.419669 1.092904 17 C 3.262065 2.727613 2.720302 3.795736 1.408491 18 H 3.342345 2.665624 2.231154 3.666410 2.234835 19 O 4.724126 5.305227 5.697079 6.293216 2.503487 20 O 5.700245 4.625082 4.723582 5.438545 3.538389 21 O 4.983685 4.677817 4.981598 5.654038 2.360205 22 C 4.044244 4.318889 4.642507 5.350858 1.489229 23 C 4.645487 3.896820 4.042831 4.846009 2.329846 16 17 18 19 20 16 H 0.000000 17 C 2.234790 0.000000 18 H 2.697864 1.092931 0.000000 19 O 2.931644 3.538356 4.535465 0.000000 20 O 4.535542 2.503524 2.931629 4.439178 0.000000 21 O 3.343873 2.360213 3.343824 2.234840 2.234876 22 C 2.250539 2.329837 3.348715 1.220554 3.407045 23 C 3.348757 1.489268 2.250543 3.406990 1.220584 21 22 23 21 O 0.000000 22 C 1.408986 0.000000 23 C 1.408956 2.279246 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 0.846114 -0.698139 1.436184 2 1 0 0.348928 -1.253641 2.245880 3 6 0 0.846369 0.699142 1.435899 4 1 0 0.349503 1.255190 2.245418 5 6 0 1.303413 -1.357056 0.297231 6 1 0 1.153085 -2.444058 0.192168 7 6 0 1.303650 1.357439 0.296527 8 1 0 1.153732 2.444461 0.191056 9 6 0 2.402002 -0.761652 -0.515230 10 1 0 3.376344 -1.129020 -0.086435 11 1 0 2.354009 -1.145378 -1.568928 12 6 0 2.401491 0.761368 -0.516496 13 1 0 2.351321 1.143323 -1.570748 14 1 0 3.376281 1.130148 -0.089983 15 6 0 -0.277167 -0.704126 -1.026090 16 1 0 0.142652 -1.348673 -1.802459 17 6 0 -0.277495 0.704365 -1.026061 18 1 0 0.141808 1.349191 -1.802517 19 8 0 -1.949144 -2.219872 0.057634 20 8 0 -1.950032 2.219306 0.058007 21 8 0 -2.154988 -0.000356 0.218525 22 6 0 -1.466803 -1.139809 -0.243307 23 6 0 -1.467300 1.139437 -0.243120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578068 0.8580517 0.6509186 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 468.6186245137 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000155 -0.000010 -0.000120 Ang= 0.02 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) = -0.515047480893E-01 A.U. after 10 cycles NFock= 9 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 -0.000014356 -0.000063777 -0.000046281 2 1 -0.000002483 -0.000001045 0.000000214 3 6 0.000005405 0.000032039 0.000019171 4 1 0.000001107 0.000002962 0.000000738 5 6 -0.000018406 0.000036207 0.000014352 6 1 0.000002747 0.000004103 0.000001624 7 6 -0.000032995 -0.000006221 -0.000028271 8 1 -0.000002431 -0.000001332 -0.000005154 9 6 0.000047746 -0.000052795 0.000019256 10 1 0.000003934 -0.000002353 0.000002692 11 1 -0.000023057 0.000003082 -0.000004510 12 6 0.000021348 0.000041739 0.000014195 13 1 0.000007638 -0.000000716 0.000001925 14 1 0.000001530 0.000005276 -0.000000042 15 6 -0.000008500 -0.000010314 -0.000010288 16 1 0.000005406 0.000008950 0.000015251 17 6 -0.000018329 -0.000002152 -0.000013878 18 1 -0.000005197 -0.000000162 0.000002516 19 8 -0.000010099 0.000023334 -0.000007565 20 8 0.000011913 0.000038592 0.000008703 21 8 0.000011434 -0.000000385 0.000007972 22 6 0.000007917 -0.000037935 0.000003511 23 6 0.000007728 -0.000017096 0.000003871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063777 RMS 0.000019374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043664 RMS 0.000008734 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 11 18 19 21 22 23 24 25 26 27 28 30 31 32 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06897 0.00107 0.00311 0.00779 0.00790 Eigenvalues --- 0.00969 0.01162 0.01195 0.01405 0.01642 Eigenvalues --- 0.01877 0.02165 0.02366 0.02493 0.02934 Eigenvalues --- 0.03291 0.03407 0.03499 0.03730 0.03904 Eigenvalues --- 0.03936 0.04056 0.04276 0.04852 0.05177 Eigenvalues --- 0.05444 0.06068 0.06617 0.07029 0.07490 Eigenvalues --- 0.08494 0.08914 0.10519 0.10749 0.10848 Eigenvalues --- 0.11994 0.12565 0.15419 0.15903 0.21260 Eigenvalues --- 0.26234 0.28148 0.29053 0.30594 0.31337 Eigenvalues --- 0.32915 0.34265 0.37557 0.38453 0.38860 Eigenvalues --- 0.39500 0.39759 0.40112 0.40698 0.40981 Eigenvalues --- 0.42084 0.43204 0.44994 0.46139 0.52977 Eigenvalues --- 0.59452 0.97286 0.976041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 R2 1 0.53501 0.50493 -0.16171 -0.15550 0.14908 D12 R3 D35 D9 D19 1 0.14657 -0.14406 -0.13607 -0.13250 0.13059 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00193 0.00042 -0.00001 -0.06897 2 R2 -0.04908 0.14908 -0.00001 0.00107 3 R3 0.05481 -0.14406 -0.00001 0.00311 4 R4 -0.00193 0.00211 0.00000 0.00779 5 R5 0.05723 -0.15550 0.00000 0.00790 6 R6 -0.00204 0.00224 0.00000 0.00969 7 R7 0.00442 -0.00659 0.00000 0.01162 8 R8 -0.35669 0.50493 0.00000 0.01195 9 R9 -0.00204 -0.00295 0.00000 0.01405 10 R10 0.00143 -0.02177 0.00000 0.01642 11 R11 -0.27758 0.53501 0.00000 0.01877 12 R12 -0.00354 0.00113 0.00000 0.02165 13 R13 0.00739 -0.00270 0.00000 0.02366 14 R14 0.00934 0.01338 0.00000 0.02493 15 R15 0.20871 0.00617 0.00001 0.02934 16 R16 -0.00331 0.00016 0.00000 0.03291 17 R17 -0.00354 0.00274 0.00000 0.03407 18 R18 -0.01698 0.01012 -0.00001 0.03499 19 R19 0.04890 -0.16171 0.00000 0.03730 20 R20 -0.00027 0.01410 0.00000 0.03904 21 R21 -0.00145 -0.01036 0.00000 0.03936 22 R22 0.00371 0.00504 0.00000 0.04056 23 R23 0.00239 0.00009 0.00000 0.04276 24 R24 0.00238 -0.00385 0.00000 0.04852 25 R25 0.00629 0.01155 0.00000 0.05177 26 R26 0.00153 0.01618 -0.00001 0.05444 27 A1 0.01095 -0.03587 0.00000 0.06068 28 A2 0.01090 0.02898 -0.00001 0.06617 29 A3 -0.02095 0.00927 0.00000 0.07029 30 A4 0.01059 -0.04565 0.00000 0.07490 31 A5 -0.01864 0.02790 -0.00001 0.08494 32 A6 0.00963 0.02218 -0.00001 0.08914 33 A7 -0.01331 0.03313 0.00000 0.10519 34 A8 -0.02998 0.02951 -0.00001 0.10749 35 A9 0.05597 -0.05227 -0.00001 0.10848 36 A10 -0.00895 -0.01091 0.00000 0.11994 37 A11 0.00230 -0.02079 -0.00001 0.12565 38 A12 0.07598 -0.06044 0.00000 0.15419 39 A13 -0.01286 0.00984 0.00001 0.15903 40 A14 -0.03894 0.04353 0.00000 0.21260 41 A15 0.09138 -0.06648 0.00003 0.26234 42 A16 -0.00358 -0.00148 0.00001 0.28148 43 A17 0.02991 -0.00499 -0.00002 0.29053 44 A18 0.01950 -0.06130 0.00000 0.30594 45 A19 0.03079 -0.02102 0.00002 0.31337 46 A20 -0.01797 -0.01291 -0.00003 0.32915 47 A21 -0.02899 0.02855 -0.00003 0.34265 48 A22 -0.00930 0.01876 0.00000 0.37557 49 A23 -0.01083 -0.02115 0.00001 0.38453 50 A24 0.03708 0.00651 0.00002 0.38860 51 A25 -0.07940 0.07913 -0.00002 0.39500 52 A26 -0.00963 0.00694 0.00001 0.39759 53 A27 0.01224 0.00066 0.00000 0.40112 54 A28 -0.00754 -0.00591 0.00000 0.40698 55 A29 0.00142 0.01102 0.00000 0.40981 56 A30 0.00258 -0.01107 0.00003 0.42084 57 A31 0.00132 -0.00289 0.00000 0.43204 58 A32 0.08890 -0.08434 0.00002 0.44994 59 A33 0.02319 -0.00909 -0.00003 0.46139 60 A34 0.04550 -0.02407 0.00003 0.52977 61 A35 -0.05182 0.03086 -0.00002 0.59452 62 A36 -0.02856 0.00838 -0.00004 0.97286 63 A37 -0.00075 0.02127 0.00003 0.97604 64 A38 -0.06952 0.05073 0.000001000.00000 65 A39 -0.00912 -0.00596 0.000001000.00000 66 A40 0.09571 -0.08473 0.000001000.00000 67 A41 0.05672 -0.03614 0.000001000.00000 68 A42 -0.03443 0.03211 0.000001000.00000 69 A43 -0.01423 0.03353 0.000001000.00000 70 A44 -0.02478 -0.00172 0.000001000.00000 71 A45 0.00208 -0.01984 0.000001000.00000 72 A46 -0.00685 0.00079 0.000001000.00000 73 A47 0.00290 -0.01493 0.000001000.00000 74 A48 0.00394 0.01420 0.000001000.00000 75 A49 -0.01028 0.01253 0.000001000.00000 76 A50 0.01062 -0.01973 0.000001000.00000 77 A51 -0.00026 0.00718 0.000001000.00000 78 D1 0.05891 -0.00240 0.000001000.00000 79 D2 0.04755 -0.03410 0.000001000.00000 80 D3 0.06585 0.01635 0.000001000.00000 81 D4 0.05449 -0.01535 0.000001000.00000 82 D5 -0.02602 0.02435 0.000001000.00000 83 D6 0.12446 -0.12021 0.000001000.00000 84 D7 0.00800 -0.02413 0.000001000.00000 85 D8 -0.03299 0.01206 0.000001000.00000 86 D9 0.11750 -0.13250 0.000001000.00000 87 D10 0.00104 -0.03642 0.000001000.00000 88 D11 -0.00672 -0.00073 0.000001000.00000 89 D12 -0.16511 0.14657 0.000001000.00000 90 D13 -0.09550 0.04390 0.000001000.00000 91 D14 -0.01820 -0.02574 0.000001000.00000 92 D15 -0.17660 0.12156 0.000001000.00000 93 D16 -0.10698 0.01890 0.000001000.00000 94 D17 -0.17760 0.10725 0.000001000.00000 95 D18 -0.18093 0.11108 0.000001000.00000 96 D19 -0.16725 0.13059 0.000001000.00000 97 D20 -0.03177 -0.04150 0.000001000.00000 98 D21 -0.03510 -0.03768 0.000001000.00000 99 D22 -0.02142 -0.01816 0.000001000.00000 100 D23 -0.07225 0.01550 0.000001000.00000 101 D24 -0.07558 0.01932 0.000001000.00000 102 D25 -0.06190 0.03883 0.000001000.00000 103 D26 0.02000 0.01231 0.000001000.00000 104 D27 0.03656 0.01342 0.000001000.00000 105 D28 0.01141 0.00287 0.000001000.00000 106 D29 0.02011 0.02941 0.000001000.00000 107 D30 0.03667 0.03052 0.000001000.00000 108 D31 0.01152 0.01997 0.000001000.00000 109 D32 0.02676 0.00247 0.000001000.00000 110 D33 0.04332 0.00358 0.000001000.00000 111 D34 0.01817 -0.00697 0.000001000.00000 112 D35 0.10273 -0.13607 0.000001000.00000 113 D36 0.10696 -0.11603 0.000001000.00000 114 D37 0.11074 -0.12239 0.000001000.00000 115 D38 -0.05164 0.00796 0.000001000.00000 116 D39 -0.04741 0.02800 0.000001000.00000 117 D40 -0.04363 0.02164 0.000001000.00000 118 D41 -0.00836 -0.02985 0.000001000.00000 119 D42 -0.00413 -0.00980 0.000001000.00000 120 D43 -0.00035 -0.01617 0.000001000.00000 121 D44 0.06412 -0.00425 0.000001000.00000 122 D45 0.06642 -0.00503 0.000001000.00000 123 D46 0.06893 0.01576 0.000001000.00000 124 D47 0.04884 0.00258 0.000001000.00000 125 D48 0.05114 0.00180 0.000001000.00000 126 D49 0.05365 0.02259 0.000001000.00000 127 D50 0.04351 0.01737 0.000001000.00000 128 D51 0.04582 0.01659 0.000001000.00000 129 D52 0.04833 0.03738 0.000001000.00000 130 D53 0.00779 0.05595 0.000001000.00000 131 D54 0.02985 0.03494 0.000001000.00000 132 D55 0.03125 0.02392 0.000001000.00000 133 D56 0.05338 0.00035 0.000001000.00000 134 D57 0.04326 -0.01403 0.000001000.00000 135 D58 0.03938 -0.01040 0.000001000.00000 136 D59 0.04068 0.02334 0.000001000.00000 137 D60 0.03056 0.00895 0.000001000.00000 138 D61 0.02668 0.01258 0.000001000.00000 139 D62 0.03715 0.00923 0.000001000.00000 140 D63 0.02703 -0.00515 0.000001000.00000 141 D64 0.02315 -0.00152 0.000001000.00000 142 D65 -0.11126 0.05096 0.000001000.00000 143 D66 0.12045 -0.06021 0.000001000.00000 144 D67 -0.06781 0.08614 0.000001000.00000 145 D68 -0.04904 -0.00316 0.000001000.00000 146 D69 0.05416 -0.10513 0.000001000.00000 147 D70 -0.10321 0.02591 0.000001000.00000 148 D71 -0.16117 0.10142 0.000001000.00000 149 D72 -0.05797 -0.00055 0.000001000.00000 150 D73 -0.21534 0.13049 0.000001000.00000 151 D74 0.01157 -0.02509 0.000001000.00000 152 D75 0.11477 -0.12706 0.000001000.00000 153 D76 -0.04260 0.00398 0.000001000.00000 154 D77 0.11384 0.00946 0.000001000.00000 155 D78 0.11410 0.00095 0.000001000.00000 156 D79 0.24006 -0.10290 0.000001000.00000 157 D80 0.24032 -0.11141 0.000001000.00000 158 D81 0.07051 0.02236 0.000001000.00000 159 D82 0.07077 0.01385 0.000001000.00000 160 D83 -0.01617 -0.00799 0.000001000.00000 161 D84 -0.00702 -0.01013 0.000001000.00000 162 D85 -0.00785 -0.01845 0.000001000.00000 163 D86 0.00130 -0.02060 0.000001000.00000 164 D87 -0.15804 0.11438 0.000001000.00000 165 D88 -0.14889 0.11223 0.000001000.00000 166 D89 -0.06979 -0.02696 0.000001000.00000 167 D90 -0.06951 -0.03365 0.000001000.00000 168 D91 0.04312 0.02947 0.000001000.00000 169 D92 0.05028 0.02785 0.000001000.00000 RFO step: Lambda0=9.732319048D-10 Lambda=-1.19441082D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059592 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R2 2.64048 -0.00004 0.00000 -0.00009 -0.00009 2.64039 R3 2.63243 0.00004 0.00000 0.00008 0.00008 2.63251 R4 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R5 2.63251 -0.00001 0.00000 -0.00003 -0.00003 2.63248 R6 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R7 2.81658 0.00003 0.00000 0.00016 0.00016 2.81674 R8 4.08624 0.00000 0.00000 0.00011 0.00011 4.08634 R9 2.08317 0.00000 0.00000 -0.00001 -0.00001 2.08317 R10 2.81662 0.00004 0.00000 0.00011 0.00011 2.81672 R11 4.08625 0.00000 0.00000 0.00011 0.00011 4.08636 R12 2.12808 0.00000 0.00000 -0.00002 -0.00002 2.12806 R13 2.12107 0.00000 0.00000 -0.00001 -0.00001 2.12106 R14 2.87809 -0.00003 0.00000 -0.00014 -0.00014 2.87795 R15 4.21962 0.00000 0.00000 -0.00182 -0.00182 4.21780 R16 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 R17 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R18 2.06529 0.00002 0.00000 0.00007 0.00007 2.06536 R19 2.66166 -0.00001 0.00000 0.00000 0.00000 2.66166 R20 2.81424 -0.00001 0.00000 -0.00001 -0.00001 2.81423 R21 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R22 2.81431 -0.00003 0.00000 -0.00009 -0.00009 2.81422 R23 2.30651 0.00003 0.00000 0.00003 0.00003 2.30655 R24 2.30657 -0.00004 0.00000 -0.00004 -0.00004 2.30653 R25 2.66260 -0.00002 0.00000 -0.00004 -0.00004 2.66256 R26 2.66254 -0.00001 0.00000 0.00002 0.00002 2.66256 A1 2.10011 0.00000 0.00000 0.00002 0.00002 2.10013 A2 2.10720 0.00000 0.00000 -0.00003 -0.00003 2.10717 A3 2.06325 -0.00001 0.00000 0.00001 0.00001 2.06325 A4 2.10015 -0.00001 0.00000 -0.00003 -0.00003 2.10012 A5 2.06324 0.00001 0.00000 0.00004 0.00004 2.06328 A6 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A7 2.09391 0.00000 0.00000 0.00003 0.00003 2.09394 A8 2.09289 0.00000 0.00000 0.00013 0.00013 2.09302 A9 1.68865 0.00000 0.00000 -0.00003 -0.00002 1.68863 A10 2.02915 0.00000 0.00000 -0.00009 -0.00009 2.02905 A11 1.71100 0.00000 0.00000 0.00009 0.00009 1.71108 A12 1.65545 0.00000 0.00000 -0.00024 -0.00024 1.65521 A13 2.09392 0.00000 0.00000 -0.00001 -0.00001 2.09391 A14 2.09317 0.00000 0.00000 -0.00016 -0.00016 2.09301 A15 1.68858 0.00000 0.00000 0.00004 0.00004 1.68862 A16 2.02899 0.00000 0.00000 0.00010 0.00010 2.02909 A17 1.71111 0.00000 0.00000 -0.00002 -0.00002 1.71109 A18 1.65507 0.00000 0.00000 0.00015 0.00015 1.65521 A19 1.87533 0.00000 0.00000 0.00012 0.00012 1.87546 A20 1.92159 -0.00001 0.00000 -0.00032 -0.00032 1.92127 A21 1.98196 0.00000 0.00000 0.00003 0.00003 1.98200 A22 1.85764 0.00000 0.00000 0.00007 0.00007 1.85771 A23 1.90374 0.00000 0.00000 0.00003 0.00003 1.90377 A24 1.91886 0.00001 0.00000 0.00007 0.00007 1.91893 A25 1.74330 0.00001 0.00000 0.00103 0.00103 1.74433 A26 1.98200 0.00000 0.00000 0.00000 0.00000 1.98199 A27 1.92126 0.00000 0.00000 0.00005 0.00005 1.92130 A28 1.87552 0.00001 0.00000 -0.00005 -0.00005 1.87546 A29 1.91887 0.00000 0.00000 0.00004 0.00004 1.91891 A30 1.90379 0.00000 0.00000 -0.00003 -0.00003 1.90377 A31 1.85771 0.00000 0.00000 -0.00001 -0.00001 1.85770 A32 1.54667 0.00000 0.00000 0.00006 0.00006 1.54673 A33 1.87770 0.00000 0.00000 -0.00014 -0.00014 1.87756 A34 1.74558 0.00000 0.00000 0.00019 0.00019 1.74577 A35 2.20168 0.00000 0.00000 0.00001 0.00001 2.20169 A36 2.10332 0.00000 0.00000 -0.00005 -0.00005 2.10327 A37 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A38 1.82599 0.00000 0.00000 -0.00052 -0.00052 1.82547 A39 1.87744 0.00000 0.00000 0.00014 0.00014 1.87758 A40 1.54660 0.00000 0.00000 0.00007 0.00007 1.54668 A41 1.74609 0.00000 0.00000 -0.00036 -0.00036 1.74573 A42 2.20172 0.00000 0.00000 -0.00002 -0.00002 2.20170 A43 1.86746 0.00000 0.00000 0.00001 0.00001 1.86748 A44 2.10324 0.00000 0.00000 0.00007 0.00007 2.10331 A45 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A46 2.35204 0.00000 0.00000 0.00000 0.00000 2.35204 A47 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A48 2.02838 0.00000 0.00000 0.00000 0.00000 2.02839 A49 2.35199 0.00000 0.00000 0.00006 0.00006 2.35204 A50 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A51 2.02844 -0.00001 0.00000 -0.00006 -0.00006 2.02838 D1 0.00013 0.00000 0.00000 -0.00015 -0.00015 -0.00002 D2 -2.97256 0.00000 0.00000 -0.00021 -0.00021 -2.97277 D3 2.97293 0.00000 0.00000 -0.00021 -0.00021 2.97272 D4 0.00024 0.00000 0.00000 -0.00027 -0.00027 -0.00003 D5 0.01857 0.00000 0.00000 -0.00011 -0.00011 0.01846 D6 -2.72307 0.00000 0.00000 -0.00028 -0.00028 -2.72336 D7 1.82219 0.00000 0.00000 -0.00001 -0.00001 1.82218 D8 -2.95351 0.00000 0.00000 -0.00005 -0.00006 -2.95357 D9 0.58803 0.00000 0.00000 -0.00023 -0.00023 0.58780 D10 -1.14990 0.00000 0.00000 0.00004 0.00004 -1.14985 D11 2.95355 0.00000 0.00000 0.00002 0.00002 2.95357 D12 -0.58765 0.00000 0.00000 -0.00014 -0.00014 -0.58779 D13 1.14984 0.00000 0.00000 0.00002 0.00002 1.14986 D14 -0.01843 0.00000 0.00000 -0.00003 -0.00003 -0.01846 D15 2.72355 0.00000 0.00000 -0.00020 -0.00020 2.72336 D16 -1.82214 0.00000 0.00000 -0.00003 -0.00003 -1.82218 D17 1.54356 0.00000 0.00000 0.00130 0.00130 1.54486 D18 -2.72343 0.00000 0.00000 0.00129 0.00129 -2.72214 D19 -0.56334 0.00001 0.00000 0.00116 0.00116 -0.56218 D20 -1.21242 0.00000 0.00000 0.00110 0.00110 -1.21132 D21 0.80377 0.00000 0.00000 0.00109 0.00109 0.80487 D22 2.96386 0.00000 0.00000 0.00096 0.00096 2.96483 D23 -2.98280 0.00000 0.00000 0.00115 0.00115 -2.98165 D24 -0.96660 0.00000 0.00000 0.00114 0.00114 -0.96546 D25 1.19349 0.00000 0.00000 0.00101 0.00101 1.19450 D26 -3.05110 0.00000 0.00000 0.00048 0.00048 -3.05062 D27 1.00358 -0.00001 0.00000 0.00048 0.00048 1.00406 D28 -0.94343 0.00000 0.00000 0.00046 0.00046 -0.94297 D29 -0.92787 0.00000 0.00000 0.00053 0.00053 -0.92734 D30 3.12681 0.00000 0.00000 0.00053 0.00053 3.12734 D31 1.17980 0.00000 0.00000 0.00051 0.00051 1.18031 D32 1.12141 0.00000 0.00000 0.00040 0.00040 1.12181 D33 -1.10709 0.00000 0.00000 0.00040 0.00040 -1.10669 D34 -3.05410 0.00000 0.00000 0.00038 0.00038 -3.05372 D35 0.56120 0.00000 0.00000 0.00107 0.00107 0.56226 D36 2.72106 0.00000 0.00000 0.00115 0.00115 2.72222 D37 -1.54591 0.00000 0.00000 0.00114 0.00114 -1.54477 D38 -2.96564 0.00000 0.00000 0.00089 0.00089 -2.96475 D39 -0.80577 0.00000 0.00000 0.00097 0.00097 -0.80480 D40 1.21043 0.00000 0.00000 0.00096 0.00096 1.21139 D41 -1.19537 0.00000 0.00000 0.00096 0.00096 -1.19441 D42 0.96450 0.00000 0.00000 0.00105 0.00105 0.96554 D43 2.98070 0.00000 0.00000 0.00103 0.00103 2.98174 D44 -1.00451 0.00000 0.00000 0.00054 0.00054 -1.00397 D45 3.05021 0.00000 0.00000 0.00050 0.00050 3.05071 D46 0.94260 0.00000 0.00000 0.00044 0.00044 0.94304 D47 -3.12776 0.00000 0.00000 0.00054 0.00054 -3.12722 D48 0.92696 0.00000 0.00000 0.00050 0.00050 0.92746 D49 -1.18065 0.00000 0.00000 0.00045 0.00045 -1.18021 D50 1.10636 0.00000 0.00000 0.00041 0.00041 1.10677 D51 -1.12211 0.00000 0.00000 0.00038 0.00038 -1.12173 D52 3.05347 0.00000 0.00000 0.00032 0.00032 3.05379 D53 0.59088 0.00000 0.00000 -0.00092 -0.00092 0.58995 D54 2.61821 0.00000 0.00000 -0.00090 -0.00090 2.61731 D55 -1.60544 0.00000 0.00000 -0.00079 -0.00079 -1.60623 D56 0.00141 0.00000 0.00000 -0.00147 -0.00147 -0.00006 D57 -2.15975 0.00000 0.00000 -0.00156 -0.00156 -2.16132 D58 2.09253 0.00000 0.00000 -0.00156 -0.00156 2.09097 D59 -2.08942 0.00000 0.00000 -0.00167 -0.00167 -2.09109 D60 2.03260 0.00000 0.00000 -0.00176 -0.00176 2.03085 D61 0.00170 0.00000 0.00000 -0.00176 -0.00176 -0.00006 D62 2.16299 -0.00001 0.00000 -0.00182 -0.00182 2.16117 D63 0.00182 -0.00001 0.00000 -0.00190 -0.00190 -0.00008 D64 -2.02908 -0.00001 0.00000 -0.00190 -0.00190 -2.03099 D65 0.35016 0.00000 0.00000 0.00123 0.00123 0.35139 D66 1.25897 0.00000 0.00000 -0.00076 -0.00076 1.25821 D67 -2.43606 0.00000 0.00000 -0.00089 -0.00089 -2.43694 D68 0.00055 0.00000 0.00000 -0.00060 -0.00060 -0.00005 D69 1.77259 0.00000 0.00000 -0.00040 -0.00040 1.77219 D70 -1.86246 0.00000 0.00000 -0.00025 -0.00025 -1.86272 D71 -1.77176 0.00000 0.00000 -0.00057 -0.00057 -1.77233 D72 0.00028 0.00000 0.00000 -0.00037 -0.00037 -0.00010 D73 2.64841 0.00000 0.00000 -0.00022 -0.00022 2.64818 D74 1.86311 0.00000 0.00000 -0.00045 -0.00045 1.86266 D75 -2.64804 0.00000 0.00000 -0.00025 -0.00025 -2.64828 D76 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D77 -1.20259 0.00000 0.00000 0.00007 0.00007 -1.20253 D78 1.94920 0.00000 0.00000 0.00003 0.00003 1.94923 D79 0.44390 0.00000 0.00000 0.00025 0.00025 0.44415 D80 -2.68749 0.00000 0.00000 0.00021 0.00021 -2.68728 D81 3.12563 0.00000 0.00000 0.00015 0.00015 3.12578 D82 -0.00576 0.00000 0.00000 0.00011 0.00011 -0.00565 D83 1.20254 0.00000 0.00000 -0.00002 -0.00002 1.20252 D84 -1.94927 0.00000 0.00000 0.00005 0.00005 -1.94922 D85 -3.12577 0.00000 0.00000 -0.00001 -0.00001 -3.12579 D86 0.00560 0.00000 0.00000 0.00006 0.00006 0.00566 D87 -0.44417 0.00000 0.00000 0.00010 0.00010 -0.44407 D88 2.68720 0.00000 0.00000 0.00017 0.00017 2.68737 D89 0.00927 0.00000 0.00000 -0.00007 -0.00007 0.00920 D90 -3.12425 0.00000 0.00000 -0.00011 -0.00011 -3.12435 D91 -0.00921 0.00000 0.00000 0.00001 0.00001 -0.00920 D92 3.12429 0.00000 0.00000 0.00007 0.00007 3.12436 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003067 0.001800 NO RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-5.923071D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629344 0.149681 0.069892 2 1 0 -2.129153 0.743708 -0.710308 3 6 0 -1.585945 -1.243753 -0.023520 4 1 0 -2.051250 -1.758242 -0.878028 5 6 0 -1.212735 0.743350 1.259268 6 1 0 -1.398327 1.815836 1.434020 7 6 0 -1.128397 -1.963778 1.077754 8 1 0 -1.246479 -3.059407 1.107109 9 6 0 -0.110914 0.127122 2.051736 10 1 0 0.859112 0.552121 1.668895 11 1 0 -0.190505 0.436419 3.127754 12 6 0 -0.063571 -1.391675 1.949861 13 1 0 -0.119269 -1.846088 2.974680 14 1 0 0.929317 -1.700816 1.517721 15 6 0 -2.795472 -0.044229 2.504513 16 1 0 -2.409873 0.558887 3.330398 17 6 0 -2.751678 -1.448887 2.410370 18 1 0 -2.325922 -2.131637 3.150017 19 8 0 -4.494704 1.490142 1.491685 20 8 0 -4.356682 -2.936917 1.194970 21 8 0 -4.628174 -0.718697 1.179089 22 6 0 -3.984200 0.407228 1.729335 23 6 0 -3.913334 -1.865806 1.576996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100631 0.000000 3 C 1.397236 2.171809 0.000000 4 H 2.171802 2.508775 1.100632 0.000000 5 C 1.393062 2.172337 2.394454 3.395453 0.000000 6 H 2.165707 2.506333 3.394217 4.306495 1.102365 7 C 2.394461 3.395461 1.393051 2.172323 2.714517 8 H 3.394208 4.306483 2.165677 2.506283 3.805949 9 C 2.496767 3.475967 2.891661 3.987859 1.490554 10 H 2.985161 3.824531 3.473865 4.504975 2.120593 11 H 3.391607 4.310858 3.834157 4.932058 2.151837 12 C 2.891662 3.987855 2.496745 3.475945 2.521077 13 H 3.834216 4.932120 3.391629 4.310873 3.292946 14 H 3.473801 4.504891 2.985108 3.824485 3.260235 15 C 2.706443 3.376373 3.048403 3.864361 2.162399 16 H 3.377510 4.054659 3.895784 4.817524 2.399321 17 C 3.048424 3.864407 2.706443 3.376368 2.915353 18 H 3.895741 4.817513 3.377460 4.054628 3.616582 19 O 3.468230 3.316891 4.269766 4.705104 3.373875 20 O 4.269807 4.705207 3.468213 3.316868 4.840754 21 O 3.313213 3.457391 3.313172 3.457300 3.716077 22 C 2.892305 3.083225 3.398510 3.901781 2.831070 23 C 3.398553 3.901874 2.892290 3.083191 3.768538 6 7 8 9 10 6 H 0.000000 7 C 3.805952 0.000000 8 H 4.888550 1.102365 0.000000 9 C 2.211506 2.521066 3.512235 0.000000 10 H 2.597725 3.260274 4.218086 1.126119 0.000000 11 H 2.496070 3.292884 4.173594 1.122414 1.800931 12 C 3.512235 1.490545 2.211522 1.522947 2.169938 13 H 4.173645 2.151864 2.496110 2.178407 2.900640 14 H 4.218030 2.120591 2.597779 2.169934 2.259094 15 C 2.560823 2.915381 3.666526 2.727859 3.796034 16 H 2.489858 3.616687 4.403243 2.665822 3.667002 17 C 3.666502 2.162410 2.560837 3.096136 4.194237 18 H 4.403138 2.399274 2.489865 3.348802 4.420489 19 O 3.113993 4.840756 5.603326 4.624834 5.438257 20 O 5.603362 3.373805 3.113854 5.305556 6.293051 21 O 4.113485 3.716038 4.113389 4.677880 5.653777 22 C 2.959413 3.768533 4.460924 3.896761 4.845857 23 C 4.460963 2.831027 2.959323 4.319206 5.350800 11 12 13 14 15 11 H 0.000000 12 C 2.178410 0.000000 13 H 2.288743 1.122429 0.000000 14 H 2.900686 1.126117 1.800935 0.000000 15 C 2.721269 3.096212 3.260340 4.194292 0.000000 16 H 2.231963 3.348986 3.340256 4.420661 1.092942 17 C 3.260158 2.727868 2.721359 3.796052 1.408490 18 H 3.339972 2.665736 2.231950 3.666957 2.234820 19 O 4.723684 5.305632 5.698608 6.293083 2.503499 20 O 5.698427 4.624763 4.723658 5.438188 3.538350 21 O 4.982419 4.677883 4.982508 5.653754 2.360181 22 C 4.043335 4.319261 4.643922 5.350821 1.489225 23 C 4.643764 3.896730 4.043370 4.845823 2.329817 16 17 18 19 20 16 H 0.000000 17 C 2.234824 0.000000 18 H 2.697870 1.092929 0.000000 19 O 2.931658 3.538363 4.535522 0.000000 20 O 4.535500 2.503490 2.931666 4.439137 0.000000 21 O 3.343831 2.360184 3.343848 2.234838 2.234829 22 C 2.250535 2.329825 3.348740 1.220571 3.406992 23 C 3.348724 1.489221 2.250542 3.407001 1.220565 21 22 23 21 O 0.000000 22 C 1.408964 0.000000 23 C 1.408966 2.279235 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 0.846171 -0.698664 1.436061 2 1 0 0.349130 -1.254451 2.245653 3 6 0 0.846161 0.698571 1.436074 4 1 0 0.349091 1.254324 2.245673 5 6 0 1.303489 -1.357280 0.296891 6 1 0 1.153418 -2.444295 0.191609 7 6 0 1.303494 1.357237 0.296952 8 1 0 1.153388 2.444255 0.191743 9 6 0 2.401738 -0.761470 -0.515890 10 1 0 3.376331 -1.129585 -0.088335 11 1 0 2.352475 -1.144325 -1.569839 12 6 0 2.401766 0.761476 -0.515816 13 1 0 2.352604 1.144418 -1.569754 14 1 0 3.376348 1.129509 -0.088170 15 6 0 -0.277362 -0.704253 -1.026149 16 1 0 0.142135 -1.348956 -1.802616 17 6 0 -0.277327 0.704237 -1.026156 18 1 0 0.142270 1.348915 -1.802572 19 8 0 -1.949573 -2.219538 0.057884 20 8 0 -1.949464 2.219599 0.057865 21 8 0 -2.154944 0.000040 0.218483 22 6 0 -1.467038 -1.139596 -0.243246 23 6 0 -1.466982 1.139639 -0.243262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577996 0.8580709 0.6509395 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 468.6201014832 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 0.000004 0.000059 Ang= -0.01 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) = -0.515048004003E-01 A.U. after 10 cycles NFock= 9 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 0.000002980 0.000010890 0.000013353 2 1 -0.000000437 0.000000140 0.000000802 3 6 -0.000000846 -0.000005619 -0.000002457 4 1 -0.000000334 -0.000000312 0.000000070 5 6 0.000006948 -0.000009875 -0.000000549 6 1 -0.000000524 -0.000001041 -0.000001732 7 6 0.000007216 0.000004215 0.000004725 8 1 0.000001103 0.000000114 0.000001838 9 6 -0.000013329 0.000016580 -0.000016510 10 1 -0.000001124 0.000000943 0.000000077 11 1 0.000000489 0.000000363 0.000009936 12 6 -0.000008389 -0.000014555 -0.000004869 13 1 -0.000000840 0.000000125 0.000000305 14 1 -0.000000454 -0.000001951 -0.000000946 15 6 0.000007591 0.000003814 0.000008799 16 1 -0.000000403 -0.000003608 -0.000007514 17 6 0.000005780 0.000003073 0.000000878 18 1 -0.000001137 -0.000000389 0.000000583 19 8 0.000003303 -0.000005782 0.000001552 20 8 -0.000002197 -0.000007450 -0.000001570 21 8 0.000002888 0.000001395 0.000001749 22 6 -0.000005814 0.000002943 -0.000005149 23 6 -0.000002471 0.000005987 -0.000003372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016580 RMS 0.000005698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013471 RMS 0.000002531 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 11 18 19 21 22 23 24 25 26 27 28 30 31 32 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06874 0.00098 0.00197 0.00779 0.00781 Eigenvalues --- 0.00969 0.01162 0.01208 0.01401 0.01641 Eigenvalues --- 0.01879 0.02161 0.02359 0.02491 0.02917 Eigenvalues --- 0.03290 0.03396 0.03495 0.03731 0.03904 Eigenvalues --- 0.03932 0.04050 0.04276 0.04853 0.05152 Eigenvalues --- 0.05455 0.06065 0.06644 0.07033 0.07451 Eigenvalues --- 0.08482 0.08917 0.10517 0.10756 0.10852 Eigenvalues --- 0.11991 0.12571 0.15421 0.15919 0.21261 Eigenvalues --- 0.26269 0.28149 0.29083 0.30605 0.31359 Eigenvalues --- 0.32947 0.34385 0.37564 0.38452 0.38897 Eigenvalues --- 0.39524 0.39770 0.40112 0.40712 0.40984 Eigenvalues --- 0.42123 0.43204 0.45018 0.46199 0.53076 Eigenvalues --- 0.59590 0.97357 0.976201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R19 R5 R2 1 0.53322 0.50630 -0.16187 -0.15559 0.14905 D12 R3 D35 D9 D19 1 0.14576 -0.14429 -0.13533 -0.13396 0.13201 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00192 0.00043 0.00000 -0.06874 2 R2 -0.04908 0.14905 0.00000 0.00098 3 R3 0.05480 -0.14429 0.00000 0.00197 4 R4 -0.00192 0.00211 0.00000 0.00779 5 R5 0.05721 -0.15559 0.00000 0.00781 6 R6 -0.00203 0.00221 0.00000 0.00969 7 R7 0.00442 -0.00681 0.00000 0.01162 8 R8 -0.35670 0.50630 0.00000 0.01208 9 R9 -0.00203 -0.00291 0.00000 0.01401 10 R10 0.00139 -0.02200 0.00000 0.01641 11 R11 -0.27753 0.53322 0.00000 0.01879 12 R12 -0.00353 0.00107 0.00000 0.02161 13 R13 0.00739 -0.00255 0.00000 0.02359 14 R14 0.00934 0.01386 0.00000 0.02491 15 R15 0.20882 -0.00394 0.00000 0.02917 16 R16 -0.00329 0.00015 0.00000 0.03290 17 R17 -0.00353 0.00271 0.00000 0.03396 18 R18 -0.01697 0.00985 0.00000 0.03495 19 R19 0.04890 -0.16187 0.00000 0.03731 20 R20 -0.00028 0.01415 0.00000 0.03904 21 R21 -0.00144 -0.01028 0.00000 0.03932 22 R22 0.00370 0.00520 0.00000 0.04050 23 R23 0.00238 0.00007 0.00000 0.04276 24 R24 0.00238 -0.00376 0.00000 0.04853 25 R25 0.00629 0.01130 0.00000 0.05152 26 R26 0.00152 0.01646 0.00000 0.05455 27 A1 0.01094 -0.03578 0.00000 0.06065 28 A2 0.01089 0.02877 0.00000 0.06644 29 A3 -0.02094 0.00951 0.00000 0.07033 30 A4 0.01059 -0.04556 0.00000 0.07451 31 A5 -0.01864 0.02774 0.00000 0.08482 32 A6 0.00963 0.02241 0.00000 0.08917 33 A7 -0.01330 0.03289 0.00000 0.10517 34 A8 -0.02996 0.02998 0.00000 0.10756 35 A9 0.05597 -0.05205 0.00000 0.10852 36 A10 -0.00894 -0.01083 0.00000 0.11991 37 A11 0.00227 -0.02029 0.00000 0.12571 38 A12 0.07600 -0.06203 0.00000 0.15421 39 A13 -0.01286 0.00950 0.00000 0.15919 40 A14 -0.03894 0.04346 0.00000 0.21261 41 A15 0.09137 -0.06655 -0.00001 0.26269 42 A16 -0.00360 -0.00162 0.00000 0.28149 43 A17 0.02991 -0.00414 0.00001 0.29083 44 A18 0.01948 -0.06059 0.00000 0.30605 45 A19 0.03076 -0.02084 -0.00001 0.31359 46 A20 -0.01795 -0.01301 0.00001 0.32947 47 A21 -0.02895 0.02831 0.00001 0.34385 48 A22 -0.00930 0.01885 0.00000 0.37564 49 A23 -0.01081 -0.02111 0.00000 0.38452 50 A24 0.03705 0.00656 0.00000 0.38897 51 A25 -0.07950 0.08077 0.00001 0.39524 52 A26 -0.00963 0.00707 0.00000 0.39770 53 A27 0.01223 0.00079 0.00000 0.40112 54 A28 -0.00753 -0.00617 0.00000 0.40712 55 A29 0.00142 0.01071 0.00000 0.40984 56 A30 0.00259 -0.01094 -0.00001 0.42123 57 A31 0.00131 -0.00270 0.00000 0.43204 58 A32 0.08888 -0.08439 0.00000 0.45018 59 A33 0.02319 -0.00925 0.00001 0.46199 60 A34 0.04549 -0.02536 -0.00001 0.53076 61 A35 -0.05178 0.03066 0.00000 0.59590 62 A36 -0.02859 0.00908 0.00001 0.97357 63 A37 -0.00077 0.02150 -0.00001 0.97620 64 A38 -0.06938 0.05315 0.000001000.00000 65 A39 -0.00915 -0.00573 0.000001000.00000 66 A40 0.09573 -0.08520 0.000001000.00000 67 A41 0.05670 -0.03410 0.000001000.00000 68 A42 -0.03442 0.03187 0.000001000.00000 69 A43 -0.01422 0.03341 0.000001000.00000 70 A44 -0.02477 -0.00220 0.000001000.00000 71 A45 0.00209 -0.01973 0.000001000.00000 72 A46 -0.00683 0.00067 0.000001000.00000 73 A47 0.00290 -0.01505 0.000001000.00000 74 A48 0.00393 0.01445 0.000001000.00000 75 A49 -0.01026 0.01259 0.000001000.00000 76 A50 0.01060 -0.01984 0.000001000.00000 77 A51 -0.00027 0.00723 0.000001000.00000 78 D1 0.05891 -0.00086 0.000001000.00000 79 D2 0.04757 -0.03364 0.000001000.00000 80 D3 0.06583 0.01863 0.000001000.00000 81 D4 0.05450 -0.01415 0.000001000.00000 82 D5 -0.02600 0.02465 0.000001000.00000 83 D6 0.12448 -0.12090 0.000001000.00000 84 D7 0.00798 -0.02317 0.000001000.00000 85 D8 -0.03295 0.01159 0.000001000.00000 86 D9 0.11754 -0.13396 0.000001000.00000 87 D10 0.00104 -0.03622 0.000001000.00000 88 D11 -0.00673 0.00014 0.000001000.00000 89 D12 -0.16508 0.14576 0.000001000.00000 90 D13 -0.09551 0.04389 0.000001000.00000 91 D14 -0.01819 -0.02594 0.000001000.00000 92 D15 -0.17654 0.11968 0.000001000.00000 93 D16 -0.10697 0.01781 0.000001000.00000 94 D17 -0.17768 0.10870 0.000001000.00000 95 D18 -0.18103 0.11270 0.000001000.00000 96 D19 -0.16734 0.13201 0.000001000.00000 97 D20 -0.03186 -0.04092 0.000001000.00000 98 D21 -0.03521 -0.03692 0.000001000.00000 99 D22 -0.02153 -0.01761 0.000001000.00000 100 D23 -0.07231 0.01632 0.000001000.00000 101 D24 -0.07566 0.02031 0.000001000.00000 102 D25 -0.06197 0.03963 0.000001000.00000 103 D26 0.01998 0.00909 0.000001000.00000 104 D27 0.03653 0.01045 0.000001000.00000 105 D28 0.01138 0.00023 0.000001000.00000 106 D29 0.02009 0.02610 0.000001000.00000 107 D30 0.03664 0.02746 0.000001000.00000 108 D31 0.01150 0.01724 0.000001000.00000 109 D32 0.02674 -0.00100 0.000001000.00000 110 D33 0.04329 0.00036 0.000001000.00000 111 D34 0.01815 -0.00986 0.000001000.00000 112 D35 0.10265 -0.13533 0.000001000.00000 113 D36 0.10688 -0.11549 0.000001000.00000 114 D37 0.11065 -0.12170 0.000001000.00000 115 D38 -0.05169 0.00704 0.000001000.00000 116 D39 -0.04746 0.02688 0.000001000.00000 117 D40 -0.04369 0.02067 0.000001000.00000 118 D41 -0.00841 -0.02947 0.000001000.00000 119 D42 -0.00418 -0.00963 0.000001000.00000 120 D43 -0.00042 -0.01584 0.000001000.00000 121 D44 0.06408 -0.00705 0.000001000.00000 122 D45 0.06636 -0.00742 0.000001000.00000 123 D46 0.06890 0.01375 0.000001000.00000 124 D47 0.04881 -0.00004 0.000001000.00000 125 D48 0.05109 -0.00042 0.000001000.00000 126 D49 0.05363 0.02076 0.000001000.00000 127 D50 0.04350 0.01462 0.000001000.00000 128 D51 0.04578 0.01424 0.000001000.00000 129 D52 0.04831 0.03541 0.000001000.00000 130 D53 0.00795 0.05737 0.000001000.00000 131 D54 0.02997 0.03659 0.000001000.00000 132 D55 0.03138 0.02569 0.000001000.00000 133 D56 0.05350 -0.00066 0.000001000.00000 134 D57 0.04338 -0.01508 0.000001000.00000 135 D58 0.03951 -0.01159 0.000001000.00000 136 D59 0.04081 0.02221 0.000001000.00000 137 D60 0.03069 0.00779 0.000001000.00000 138 D61 0.02682 0.01129 0.000001000.00000 139 D62 0.03729 0.00795 0.000001000.00000 140 D63 0.02717 -0.00647 0.000001000.00000 141 D64 0.02330 -0.00297 0.000001000.00000 142 D65 -0.11141 0.04855 0.000001000.00000 143 D66 0.12045 -0.05922 0.000001000.00000 144 D67 -0.06778 0.08888 0.000001000.00000 145 D68 -0.04902 0.00011 0.000001000.00000 146 D69 0.05418 -0.10241 0.000001000.00000 147 D70 -0.10318 0.02682 0.000001000.00000 148 D71 -0.16115 0.10497 0.000001000.00000 149 D72 -0.05795 0.00245 0.000001000.00000 150 D73 -0.21531 0.13168 0.000001000.00000 151 D74 0.01157 -0.02324 0.000001000.00000 152 D75 0.11478 -0.12576 0.000001000.00000 153 D76 -0.04258 0.00347 0.000001000.00000 154 D77 0.11380 0.00889 0.000001000.00000 155 D78 0.11406 0.00008 0.000001000.00000 156 D79 0.23998 -0.10414 0.000001000.00000 157 D80 0.24024 -0.11295 0.000001000.00000 158 D81 0.07047 0.02242 0.000001000.00000 159 D82 0.07073 0.01361 0.000001000.00000 160 D83 -0.01612 -0.00756 0.000001000.00000 161 D84 -0.00698 -0.01005 0.000001000.00000 162 D85 -0.00783 -0.01699 0.000001000.00000 163 D86 0.00131 -0.01949 0.000001000.00000 164 D87 -0.15802 0.11423 0.000001000.00000 165 D88 -0.14888 0.11173 0.000001000.00000 166 D89 -0.06974 -0.02602 0.000001000.00000 167 D90 -0.06947 -0.03294 0.000001000.00000 168 D91 0.04308 0.02821 0.000001000.00000 169 D92 0.05024 0.02631 0.000001000.00000 RFO step: Lambda0=2.623720685D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R2 2.64039 0.00001 0.00000 0.00002 0.00002 2.64041 R3 2.63251 -0.00001 0.00000 -0.00002 -0.00002 2.63248 R4 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R5 2.63248 0.00000 0.00000 0.00001 0.00001 2.63249 R6 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R7 2.81674 -0.00001 0.00000 -0.00006 -0.00006 2.81668 R8 4.08634 0.00000 0.00000 -0.00001 -0.00001 4.08633 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.81672 -0.00001 0.00000 -0.00004 -0.00004 2.81668 R11 4.08636 0.00000 0.00000 -0.00007 -0.00007 4.08629 R12 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R13 2.12106 0.00001 0.00000 0.00003 0.00003 2.12109 R14 2.87795 0.00001 0.00000 0.00005 0.00005 2.87800 R15 4.21780 0.00000 0.00000 -0.00028 -0.00028 4.21752 R16 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R17 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R18 2.06536 -0.00001 0.00000 -0.00003 -0.00003 2.06533 R19 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R20 2.81423 0.00000 0.00000 0.00001 0.00001 2.81424 R21 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R22 2.81422 0.00000 0.00000 0.00003 0.00003 2.81424 R23 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R24 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R25 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R26 2.66256 0.00000 0.00000 -0.00002 -0.00002 2.66254 A1 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10012 A2 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A3 2.06325 0.00000 0.00000 0.00002 0.00002 2.06327 A4 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A5 2.06328 0.00000 0.00000 -0.00002 -0.00002 2.06325 A6 2.10716 0.00000 0.00000 0.00001 0.00001 2.10717 A7 2.09394 0.00000 0.00000 -0.00004 -0.00004 2.09390 A8 2.09302 0.00000 0.00000 0.00002 0.00002 2.09304 A9 1.68863 0.00000 0.00000 -0.00001 -0.00001 1.68861 A10 2.02905 0.00000 0.00000 0.00002 0.00002 2.02908 A11 1.71108 0.00000 0.00000 0.00004 0.00004 1.71112 A12 1.65521 0.00000 0.00000 -0.00004 -0.00004 1.65517 A13 2.09391 0.00000 0.00000 0.00002 0.00002 2.09393 A14 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A15 1.68862 0.00000 0.00000 -0.00002 -0.00002 1.68861 A16 2.02909 0.00000 0.00000 -0.00002 -0.00002 2.02907 A17 1.71109 0.00000 0.00000 -0.00001 -0.00001 1.71108 A18 1.65521 0.00000 0.00000 0.00003 0.00003 1.65524 A19 1.87546 0.00000 0.00000 0.00001 0.00001 1.87547 A20 1.92127 0.00000 0.00000 0.00005 0.00005 1.92132 A21 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A22 1.85771 0.00000 0.00000 -0.00002 -0.00002 1.85769 A23 1.90377 0.00000 0.00000 0.00001 0.00001 1.90378 A24 1.91893 0.00000 0.00000 -0.00005 -0.00005 1.91888 A25 1.74433 0.00000 0.00000 -0.00001 -0.00001 1.74433 A26 1.98199 0.00000 0.00000 0.00000 0.00000 1.98200 A27 1.92130 0.00000 0.00000 0.00001 0.00001 1.92131 A28 1.87546 0.00000 0.00000 -0.00002 -0.00002 1.87545 A29 1.91891 0.00000 0.00000 -0.00002 -0.00002 1.91889 A30 1.90377 0.00000 0.00000 0.00001 0.00001 1.90378 A31 1.85770 0.00000 0.00000 0.00001 0.00001 1.85772 A32 1.54673 0.00000 0.00000 -0.00003 -0.00003 1.54670 A33 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A34 1.74577 0.00000 0.00000 -0.00003 -0.00003 1.74574 A35 2.20169 0.00000 0.00000 0.00002 0.00002 2.20171 A36 2.10327 0.00000 0.00000 0.00002 0.00002 2.10329 A37 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A38 1.82547 0.00000 0.00000 0.00007 0.00007 1.82555 A39 1.87758 0.00000 0.00000 0.00000 0.00000 1.87758 A40 1.54668 0.00000 0.00000 0.00001 0.00001 1.54669 A41 1.74573 0.00000 0.00000 0.00002 0.00002 1.74575 A42 2.20170 0.00000 0.00000 0.00001 0.00001 2.20171 A43 1.86748 0.00000 0.00000 0.00000 0.00000 1.86747 A44 2.10331 0.00000 0.00000 -0.00002 -0.00002 2.10328 A45 1.88433 0.00000 0.00000 0.00001 0.00001 1.88434 A46 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A47 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A48 2.02839 0.00000 0.00000 0.00001 0.00001 2.02839 A49 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A50 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A51 2.02838 0.00000 0.00000 0.00001 0.00001 2.02840 D1 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D2 -2.97277 0.00000 0.00000 0.00001 0.00001 -2.97275 D3 2.97272 0.00000 0.00000 0.00000 0.00000 2.97272 D4 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D5 0.01846 0.00000 0.00000 -0.00002 -0.00002 0.01844 D6 -2.72336 0.00000 0.00000 -0.00004 -0.00004 -2.72340 D7 1.82218 0.00000 0.00000 0.00000 0.00000 1.82218 D8 -2.95357 0.00000 0.00000 -0.00002 -0.00002 -2.95359 D9 0.58780 0.00000 0.00000 -0.00004 -0.00004 0.58776 D10 -1.14985 0.00000 0.00000 0.00001 0.00001 -1.14985 D11 2.95357 0.00000 0.00000 0.00000 0.00000 2.95358 D12 -0.58779 0.00000 0.00000 0.00000 0.00000 -0.58780 D13 1.14986 0.00000 0.00000 0.00002 0.00002 1.14988 D14 -0.01846 0.00000 0.00000 0.00001 0.00001 -0.01845 D15 2.72336 0.00000 0.00000 0.00000 0.00000 2.72336 D16 -1.82218 0.00000 0.00000 0.00003 0.00003 -1.82215 D17 1.54486 0.00000 0.00000 0.00009 0.00009 1.54494 D18 -2.72214 0.00000 0.00000 0.00010 0.00010 -2.72204 D19 -0.56218 0.00000 0.00000 0.00007 0.00007 -0.56211 D20 -1.21132 0.00000 0.00000 0.00008 0.00008 -1.21124 D21 0.80487 0.00000 0.00000 0.00009 0.00009 0.80496 D22 2.96483 0.00000 0.00000 0.00006 0.00006 2.96489 D23 -2.98165 0.00000 0.00000 0.00005 0.00005 -2.98159 D24 -0.96546 0.00000 0.00000 0.00007 0.00007 -0.96540 D25 1.19450 0.00000 0.00000 0.00004 0.00004 1.19453 D26 -3.05062 0.00000 0.00000 -0.00005 -0.00005 -3.05067 D27 1.00406 0.00000 0.00000 -0.00006 -0.00006 1.00400 D28 -0.94297 0.00000 0.00000 -0.00004 -0.00004 -0.94301 D29 -0.92734 0.00000 0.00000 -0.00009 -0.00009 -0.92743 D30 3.12734 0.00000 0.00000 -0.00010 -0.00010 3.12724 D31 1.18031 0.00000 0.00000 -0.00008 -0.00008 1.18023 D32 1.12181 0.00000 0.00000 -0.00007 -0.00007 1.12175 D33 -1.10669 0.00000 0.00000 -0.00007 -0.00007 -1.10677 D34 -3.05372 0.00000 0.00000 -0.00006 -0.00006 -3.05378 D35 0.56226 0.00000 0.00000 0.00003 0.00003 0.56230 D36 2.72222 0.00000 0.00000 0.00002 0.00002 2.72223 D37 -1.54477 0.00000 0.00000 0.00003 0.00003 -1.54474 D38 -2.96475 0.00000 0.00000 0.00004 0.00004 -2.96472 D39 -0.80480 0.00000 0.00000 0.00002 0.00002 -0.80478 D40 1.21139 0.00000 0.00000 0.00003 0.00003 1.21143 D41 -1.19441 0.00000 0.00000 0.00004 0.00004 -1.19437 D42 0.96554 0.00000 0.00000 0.00002 0.00002 0.96556 D43 2.98174 0.00000 0.00000 0.00003 0.00003 2.98177 D44 -1.00397 0.00000 0.00000 -0.00007 -0.00007 -1.00405 D45 3.05071 0.00000 0.00000 -0.00009 -0.00009 3.05062 D46 0.94304 0.00000 0.00000 -0.00007 -0.00007 0.94297 D47 -3.12722 0.00000 0.00000 -0.00009 -0.00009 -3.12731 D48 0.92746 0.00000 0.00000 -0.00010 -0.00010 0.92736 D49 -1.18021 0.00000 0.00000 -0.00008 -0.00008 -1.18029 D50 1.10677 0.00000 0.00000 -0.00007 -0.00007 1.10671 D51 -1.12173 0.00000 0.00000 -0.00008 -0.00008 -1.12181 D52 3.05379 0.00000 0.00000 -0.00006 -0.00006 3.05373 D53 0.58995 0.00000 0.00000 -0.00003 -0.00003 0.58992 D54 2.61731 0.00000 0.00000 0.00000 0.00000 2.61730 D55 -1.60623 0.00000 0.00000 -0.00003 -0.00003 -1.60626 D56 -0.00006 0.00000 0.00000 -0.00006 -0.00006 -0.00012 D57 -2.16132 0.00000 0.00000 -0.00006 -0.00006 -2.16137 D58 2.09097 0.00000 0.00000 -0.00007 -0.00007 2.09090 D59 -2.09109 0.00000 0.00000 -0.00008 -0.00008 -2.09116 D60 2.03085 0.00000 0.00000 -0.00008 -0.00008 2.03077 D61 -0.00006 0.00000 0.00000 -0.00009 -0.00009 -0.00015 D62 2.16117 0.00000 0.00000 -0.00003 -0.00003 2.16114 D63 -0.00008 0.00000 0.00000 -0.00003 -0.00003 -0.00011 D64 -2.03099 0.00000 0.00000 -0.00004 -0.00004 -2.03103 D65 0.35139 0.00000 0.00000 0.00006 0.00006 0.35145 D66 1.25821 0.00000 0.00000 -0.00004 -0.00004 1.25817 D67 -2.43694 0.00000 0.00000 0.00003 0.00003 -2.43691 D68 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00002 D69 1.77219 0.00000 0.00000 0.00009 0.00009 1.77228 D70 -1.86272 0.00000 0.00000 0.00004 0.00004 -1.86267 D71 -1.77233 0.00000 0.00000 0.00010 0.00010 -1.77224 D72 -0.00010 0.00000 0.00000 0.00012 0.00012 0.00003 D73 2.64818 0.00000 0.00000 0.00007 0.00007 2.64826 D74 1.86266 0.00000 0.00000 0.00003 0.00003 1.86269 D75 -2.64828 0.00000 0.00000 0.00006 0.00006 -2.64823 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.20253 0.00000 0.00000 -0.00004 -0.00004 -1.20256 D78 1.94923 0.00000 0.00000 -0.00003 -0.00003 1.94920 D79 0.44415 0.00000 0.00000 -0.00009 -0.00009 0.44406 D80 -2.68728 0.00000 0.00000 -0.00008 -0.00008 -2.68736 D81 3.12578 0.00000 0.00000 -0.00002 -0.00002 3.12575 D82 -0.00565 0.00000 0.00000 -0.00002 -0.00002 -0.00567 D83 1.20252 0.00000 0.00000 0.00001 0.00001 1.20253 D84 -1.94922 0.00000 0.00000 0.00000 0.00000 -1.94923 D85 -3.12579 0.00000 0.00000 0.00003 0.00003 -3.12576 D86 0.00566 0.00000 0.00000 0.00001 0.00001 0.00567 D87 -0.44407 0.00000 0.00000 -0.00001 -0.00001 -0.44409 D88 2.68737 0.00000 0.00000 -0.00003 -0.00003 2.68734 D89 0.00920 0.00000 0.00000 0.00002 0.00002 0.00922 D90 -3.12435 0.00000 0.00000 0.00003 0.00003 -3.12432 D91 -0.00920 0.00000 0.00000 -0.00002 -0.00002 -0.00922 D92 3.12436 0.00000 0.00000 -0.00003 -0.00003 3.12433 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000166 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-2.631531D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 1.07 1.07 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3972 1.5417 1.3449 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3931 1.3556 1.5394 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1006 1.07 1.07 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3931 1.3556 1.5435 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1024 1.07 1.07 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4906 1.5383 1.5571 -DE/DX = 0.0 ! ! R8 R(5,15) 2.1624 2.8614 1.5193 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1024 1.07 1.07 -DE/DX = 0.0 ! ! R10 R(7,12) 1.4905 1.5383 1.5163 -DE/DX = 0.0 ! ! R11 R(7,17) 2.1624 2.4819 1.5475 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1261 1.07 1.07 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1224 1.07 1.07 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5229 1.5411 1.5622 -DE/DX = 0.0 ! ! R15 R(11,16) 2.232 1.6192 2.43 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1224 1.07 1.07 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1261 1.07 1.07 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0929 1.07 1.07 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4085 1.3309 1.5192 -DE/DX = 0.0 ! ! R20 R(15,22) 1.4892 1.5328 1.518 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0929 1.07 1.07 -DE/DX = 0.0 ! ! R22 R(17,23) 1.4892 1.5328 1.541 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2206 1.2584 1.2584 -DE/DX = 0.0 ! ! R24 R(20,23) 1.2206 1.2584 1.2584 -DE/DX = 0.0 ! ! R25 R(21,22) 1.409 1.4488 1.4578 -DE/DX = 0.0 ! ! R26 R(21,23) 1.409 1.4488 1.4486 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3288 120.0688 123.3699 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7318 120.0436 123.5306 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.2157 119.8834 113.0729 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.328 120.0688 123.2183 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.217 119.8834 113.3957 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.7313 120.0436 123.3628 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.974 120.3409 111.3256 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.921 119.2886 113.2574 -DE/DX = 0.0 ! ! A9 A(1,5,15) 96.7511 78.924 102.7649 -DE/DX = 0.0 ! ! A10 A(6,5,9) 116.2562 120.3553 109.8535 -DE/DX = 0.0 ! ! A11 A(6,5,15) 98.0379 117.809 113.0072 -DE/DX = 0.0 ! ! A12 A(9,5,15) 94.8364 72.6426 106.4192 -DE/DX = 0.0 ! ! A13 A(3,7,8) 119.9722 120.3409 111.7096 -DE/DX = 0.0 ! ! A14 A(3,7,12) 119.9206 119.2886 100.8 -DE/DX = 0.0 ! ! A15 A(3,7,17) 96.7509 74.5511 112.0408 -DE/DX = 0.0 ! ! A16 A(8,7,12) 116.2583 120.3553 113.2301 -DE/DX = 0.0 ! ! A17 A(8,7,17) 98.0382 97.1032 109.452 -DE/DX = 0.0 ! ! A18 A(12,7,17) 94.8366 99.3292 109.4026 -DE/DX = 0.0 ! ! A19 A(5,9,10) 107.4558 110.2656 114.4302 -DE/DX = 0.0 ! ! A20 A(5,9,11) 110.0807 108.0614 104.6621 -DE/DX = 0.0 ! ! A21 A(5,9,12) 113.5601 110.5385 109.0753 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4391 109.6334 109.6376 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.0779 108.6117 107.2139 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.9467 109.722 111.9102 -DE/DX = 0.0 ! ! A25 A(9,11,16) 99.943 139.8737 100.3347 -DE/DX = 0.0 ! ! A26 A(7,12,9) 113.5598 110.5385 106.5747 -DE/DX = 0.0 ! ! A27 A(7,12,13) 110.0824 110.2656 115.3749 -DE/DX = 0.0 ! ! A28 A(7,12,14) 107.4562 108.0614 105.1362 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.9455 108.6117 108.5049 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.0777 109.722 112.0308 -DE/DX = 0.0 ! ! A31 A(13,12,14) 106.4385 109.6334 109.2491 -DE/DX = 0.0 ! ! A32 A(5,15,16) 88.621 77.2741 112.6649 -DE/DX = 0.0 ! ! A33 A(5,15,17) 107.5763 96.5568 107.663 -DE/DX = 0.0 ! ! A34 A(5,15,22) 100.0253 97.8001 113.9598 -DE/DX = 0.0 ! ! A35 A(16,15,17) 126.1474 126.3835 111.017 -DE/DX = 0.0 ! ! A36 A(16,15,22) 120.5086 126.3972 106.9932 -DE/DX = 0.0 ! ! A37 A(17,15,22) 106.9988 107.2152 104.2555 -DE/DX = 0.0 ! ! A38 A(11,16,15) 104.5918 97.2609 80.1192 -DE/DX = 0.0 ! ! A39 A(7,17,15) 107.5774 118.1489 110.8616 -DE/DX = 0.0 ! ! A40 A(7,17,18) 88.618 63.9815 106.1463 -DE/DX = 0.0 ! ! A41 A(7,17,23) 100.0228 92.2169 112.0256 -DE/DX = 0.0 ! ! A42 A(15,17,18) 126.1482 126.3835 111.7703 -DE/DX = 0.0 ! ! A43 A(15,17,23) 106.9985 107.2152 101.321 -DE/DX = 0.0 ! ! A44 A(18,17,23) 120.5105 126.3972 114.816 -DE/DX = 0.0 ! ! A45 A(22,21,23) 107.9642 101.1473 100.2407 -DE/DX = 0.0 ! ! A46 A(15,22,19) 134.762 124.2679 125.4184 -DE/DX = 0.0 ! ! A47 A(15,22,21) 109.0177 111.4582 109.1621 -DE/DX = 0.0 ! ! A48 A(19,22,21) 116.2181 124.2738 125.4179 -DE/DX = 0.0 ! ! A49 A(17,23,20) 134.7621 124.2679 123.3447 -DE/DX = 0.0 ! ! A50 A(17,23,21) 109.018 111.4582 113.4637 -DE/DX = 0.0 ! ! A51 A(20,23,21) 116.2176 124.2738 123.089 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0012 -11.3396 11.51 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -170.327 167.9138 -170.1896 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 170.3242 167.9138 -170.3075 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.0016 -12.8327 7.993 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 1.0578 -4.2843 -10.509 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -156.0368 174.2995 -134.8844 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) 104.4031 111.5802 110.7329 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -169.2269 176.4621 171.3118 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) 33.6785 -4.9542 46.9364 -DE/DX = 0.0 ! ! D10 D(3,1,5,15) -65.8817 -67.6734 -67.4463 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 169.2272 176.4621 170.2489 -DE/DX = 0.0 ! ! D12 D(1,3,7,12) -33.678 -4.9542 -69.2109 -DE/DX = 0.0 ! ! D13 D(1,3,7,17) 65.8822 87.2131 47.0264 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -1.0579 -4.2843 -11.4535 -DE/DX = 0.0 ! ! D15 D(4,3,7,12) 156.0368 174.2995 109.0867 -DE/DX = 0.0 ! ! D16 D(4,3,7,17) -104.403 -93.5333 -134.676 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) 88.5139 157.4415 82.8073 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) -155.9672 -82.7473 -157.1666 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) -32.2106 37.3331 -37.2594 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -69.4035 -23.975 -42.3646 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 46.1154 95.8362 77.6615 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 169.872 -144.0834 -162.4313 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -170.8358 -136.5185 -165.0219 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -55.3169 -16.7073 -44.9959 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 68.4397 103.3731 74.9114 -DE/DX = 0.0 ! ! D26 D(1,5,15,16) -174.7877 -174.1158 -167.4455 -DE/DX = 0.0 ! ! D27 D(1,5,15,17) 57.5283 59.9984 69.8122 -DE/DX = 0.0 ! ! D28 D(1,5,15,22) -54.0283 -48.4492 -45.2944 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) -53.1327 -55.5159 -47.3591 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) 179.1834 178.5983 -170.1014 -DE/DX = 0.0 ! ! D31 D(6,5,15,22) 67.6267 70.1507 74.792 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 64.2751 60.1897 73.29 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -63.4089 -65.6961 -49.4523 -DE/DX = 0.0 ! ! D34 D(9,5,15,22) -174.9655 -174.1438 -164.5589 -DE/DX = 0.0 ! ! D35 D(3,7,12,9) 32.2154 37.3331 73.9059 -DE/DX = 0.0 ! ! D36 D(3,7,12,13) 155.9716 157.4415 -165.5853 -DE/DX = 0.0 ! ! D37 D(3,7,12,14) -88.509 -82.7473 -45.1683 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -169.8679 -144.0834 -166.6434 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -46.1117 -23.975 -46.1346 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) 69.4078 95.8362 74.2824 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -68.4348 -40.1123 -44.2728 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 55.3214 79.9961 76.236 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 170.8409 -160.1927 -163.347 -DE/DX = 0.0 ! ! D44 D(3,7,17,15) -57.5234 -64.0593 -40.5055 -DE/DX = 0.0 ! ! D45 D(3,7,17,18) 174.7928 176.7673 -162.0752 -DE/DX = 0.0 ! ! D46 D(3,7,17,23) 54.0322 46.8339 71.8769 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) -179.1766 176.3571 -164.9918 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) 53.1396 57.1837 73.4385 -DE/DX = 0.0 ! ! D49 D(8,7,17,23) -67.621 -72.7497 -52.6094 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 63.4134 53.9069 70.4057 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -64.2704 -65.2666 -51.164 -DE/DX = 0.0 ! ! D52 D(12,7,17,23) 174.969 164.8001 -177.2119 -DE/DX = 0.0 ! ! D53 D(5,9,11,16) 33.8018 -10.569 16.9775 -DE/DX = 0.0 ! ! D54 D(10,9,11,16) 149.9606 109.6395 140.1571 -DE/DX = 0.0 ! ! D55 D(12,9,11,16) -92.0302 -131.1608 -101.0142 -DE/DX = 0.0 ! ! D56 D(5,9,12,7) -0.0035 -51.5413 -22.6469 -DE/DX = 0.0 ! ! D57 D(5,9,12,13) -123.8342 -172.6366 -147.4746 -DE/DX = 0.0 ! ! D58 D(5,9,12,14) 119.8036 67.5379 91.8304 -DE/DX = 0.0 ! ! D59 D(10,9,12,7) -119.8104 -172.6366 -147.0679 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.3589 66.2681 88.1044 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -0.0033 -53.5574 -32.5906 -DE/DX = 0.0 ! ! D62 D(11,9,12,7) 123.826 67.5379 92.6784 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -0.0048 -53.5574 -32.1493 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.3669 -173.3829 -152.8443 -DE/DX = 0.0 ! ! D65 D(9,11,16,15) 20.1331 78.4599 19.2858 -DE/DX = 0.0 ! ! D66 D(17,15,16,11) 72.0902 43.0208 76.7066 -DE/DX = 0.0 ! ! D67 D(22,15,16,11) -139.6265 -136.1416 -170.1365 -DE/DX = 0.0 ! ! D68 D(5,15,17,7) -0.0027 1.9326 -17.3653 -DE/DX = 0.0 ! ! D69 D(5,15,17,18) 101.539 79.0041 100.8414 -DE/DX = 0.0 ! ! D70 D(5,15,17,23) -106.7257 -100.2901 -136.4164 -DE/DX = 0.0 ! ! D71 D(16,15,17,7) -101.5473 -77.0715 -141.1152 -DE/DX = 0.0 ! ! D72 D(16,15,17,18) -0.0056 0.0 -22.9086 -DE/DX = 0.0 ! ! D73 D(16,15,17,23) 151.7298 -179.2941 99.8337 -DE/DX = 0.0 ! ! D74 D(22,15,17,7) 106.7228 102.2226 104.0092 -DE/DX = 0.0 ! ! D75 D(22,15,17,18) -151.7355 179.2941 -137.7841 -DE/DX = 0.0 ! ! D76 D(22,15,17,23) -0.0002 0.0 -15.0419 -DE/DX = 0.0 ! ! D77 D(5,15,22,19) -68.8996 -72.6396 -31.1856 -DE/DX = 0.0 ! ! D78 D(5,15,22,21) 111.6826 107.2126 149.2429 -DE/DX = 0.0 ! ! D79 D(16,15,22,19) 25.4477 7.2674 94.0356 -DE/DX = 0.0 ! ! D80 D(16,15,22,21) -153.97 -172.8804 -85.5359 -DE/DX = 0.0 ! ! D81 D(17,15,22,19) 179.0939 -172.0267 -148.2816 -DE/DX = 0.0 ! ! D82 D(17,15,22,21) -0.3239 7.8256 32.1469 -DE/DX = 0.0 ! ! D83 D(7,17,23,20) 68.8991 51.6119 52.549 -DE/DX = 0.0 ! ! D84 D(7,17,23,21) -111.6823 -128.2403 -123.8664 -DE/DX = 0.0 ! ! D85 D(15,17,23,20) -179.0944 172.0267 170.7626 -DE/DX = 0.0 ! ! D86 D(15,17,23,21) 0.3242 -7.8256 -5.6528 -DE/DX = 0.0 ! ! D87 D(18,17,23,20) -25.4436 -7.2674 -68.6202 -DE/DX = 0.0 ! ! D88 D(18,17,23,21) 153.975 172.8804 114.9644 -DE/DX = 0.0 ! ! D89 D(23,21,22,15) 0.5269 -11.8171 -34.074 -DE/DX = 0.0 ! ! D90 D(23,21,22,19) -179.0122 168.0351 146.3545 -DE/DX = 0.0 ! ! D91 D(22,21,23,17) -0.5271 11.8171 24.2978 -DE/DX = 0.0 ! ! D92 D(22,21,23,20) 179.0128 -168.0351 -152.1281 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629344 0.149681 0.069892 2 1 0 -2.129153 0.743708 -0.710308 3 6 0 -1.585945 -1.243753 -0.023520 4 1 0 -2.051250 -1.758242 -0.878028 5 6 0 -1.212735 0.743350 1.259268 6 1 0 -1.398327 1.815836 1.434020 7 6 0 -1.128397 -1.963778 1.077754 8 1 0 -1.246479 -3.059407 1.107109 9 6 0 -0.110914 0.127122 2.051736 10 1 0 0.859112 0.552121 1.668895 11 1 0 -0.190505 0.436419 3.127754 12 6 0 -0.063571 -1.391675 1.949861 13 1 0 -0.119269 -1.846088 2.974680 14 1 0 0.929317 -1.700816 1.517721 15 6 0 -2.795472 -0.044229 2.504513 16 1 0 -2.409873 0.558887 3.330398 17 6 0 -2.751678 -1.448887 2.410370 18 1 0 -2.325922 -2.131637 3.150017 19 8 0 -4.494704 1.490142 1.491685 20 8 0 -4.356682 -2.936917 1.194970 21 8 0 -4.628174 -0.718697 1.179089 22 6 0 -3.984200 0.407228 1.729335 23 6 0 -3.913334 -1.865806 1.576996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100631 0.000000 3 C 1.397236 2.171809 0.000000 4 H 2.171802 2.508775 1.100632 0.000000 5 C 1.393062 2.172337 2.394454 3.395453 0.000000 6 H 2.165707 2.506333 3.394217 4.306495 1.102365 7 C 2.394461 3.395461 1.393051 2.172323 2.714517 8 H 3.394208 4.306483 2.165677 2.506283 3.805949 9 C 2.496767 3.475967 2.891661 3.987859 1.490554 10 H 2.985161 3.824531 3.473865 4.504975 2.120593 11 H 3.391607 4.310858 3.834157 4.932058 2.151837 12 C 2.891662 3.987855 2.496745 3.475945 2.521077 13 H 3.834216 4.932120 3.391629 4.310873 3.292946 14 H 3.473801 4.504891 2.985108 3.824485 3.260235 15 C 2.706443 3.376373 3.048403 3.864361 2.162399 16 H 3.377510 4.054659 3.895784 4.817524 2.399321 17 C 3.048424 3.864407 2.706443 3.376368 2.915353 18 H 3.895741 4.817513 3.377460 4.054628 3.616582 19 O 3.468230 3.316891 4.269766 4.705104 3.373875 20 O 4.269807 4.705207 3.468213 3.316868 4.840754 21 O 3.313213 3.457391 3.313172 3.457300 3.716077 22 C 2.892305 3.083225 3.398510 3.901781 2.831070 23 C 3.398553 3.901874 2.892290 3.083191 3.768538 6 7 8 9 10 6 H 0.000000 7 C 3.805952 0.000000 8 H 4.888550 1.102365 0.000000 9 C 2.211506 2.521066 3.512235 0.000000 10 H 2.597725 3.260274 4.218086 1.126119 0.000000 11 H 2.496070 3.292884 4.173594 1.122414 1.800931 12 C 3.512235 1.490545 2.211522 1.522947 2.169938 13 H 4.173645 2.151864 2.496110 2.178407 2.900640 14 H 4.218030 2.120591 2.597779 2.169934 2.259094 15 C 2.560823 2.915381 3.666526 2.727859 3.796034 16 H 2.489858 3.616687 4.403243 2.665822 3.667002 17 C 3.666502 2.162410 2.560837 3.096136 4.194237 18 H 4.403138 2.399274 2.489865 3.348802 4.420489 19 O 3.113993 4.840756 5.603326 4.624834 5.438257 20 O 5.603362 3.373805 3.113854 5.305556 6.293051 21 O 4.113485 3.716038 4.113389 4.677880 5.653777 22 C 2.959413 3.768533 4.460924 3.896761 4.845857 23 C 4.460963 2.831027 2.959323 4.319206 5.350800 11 12 13 14 15 11 H 0.000000 12 C 2.178410 0.000000 13 H 2.288743 1.122429 0.000000 14 H 2.900686 1.126117 1.800935 0.000000 15 C 2.721269 3.096212 3.260340 4.194292 0.000000 16 H 2.231963 3.348986 3.340256 4.420661 1.092942 17 C 3.260158 2.727868 2.721359 3.796052 1.408490 18 H 3.339972 2.665736 2.231950 3.666957 2.234820 19 O 4.723684 5.305632 5.698608 6.293083 2.503499 20 O 5.698427 4.624763 4.723658 5.438188 3.538350 21 O 4.982419 4.677883 4.982508 5.653754 2.360181 22 C 4.043335 4.319261 4.643922 5.350821 1.489225 23 C 4.643764 3.896730 4.043370 4.845823 2.329817 16 17 18 19 20 16 H 0.000000 17 C 2.234824 0.000000 18 H 2.697870 1.092929 0.000000 19 O 2.931658 3.538363 4.535522 0.000000 20 O 4.535500 2.503490 2.931666 4.439137 0.000000 21 O 3.343831 2.360184 3.343848 2.234838 2.234829 22 C 2.250535 2.329825 3.348740 1.220571 3.406992 23 C 3.348724 1.489221 2.250542 3.407001 1.220565 21 22 23 21 O 0.000000 22 C 1.408964 0.000000 23 C 1.408966 2.279235 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 0.846171 -0.698664 1.436061 2 1 0 0.349130 -1.254451 2.245653 3 6 0 0.846161 0.698571 1.436074 4 1 0 0.349091 1.254324 2.245673 5 6 0 1.303489 -1.357280 0.296891 6 1 0 1.153418 -2.444295 0.191609 7 6 0 1.303494 1.357237 0.296952 8 1 0 1.153388 2.444255 0.191743 9 6 0 2.401738 -0.761470 -0.515890 10 1 0 3.376331 -1.129585 -0.088335 11 1 0 2.352475 -1.144325 -1.569839 12 6 0 2.401766 0.761476 -0.515816 13 1 0 2.352604 1.144418 -1.569754 14 1 0 3.376348 1.129509 -0.088170 15 6 0 -0.277362 -0.704253 -1.026149 16 1 0 0.142135 -1.348956 -1.802616 17 6 0 -0.277327 0.704237 -1.026156 18 1 0 0.142270 1.348915 -1.802572 19 8 0 -1.949573 -2.219538 0.057884 20 8 0 -1.949464 2.219599 0.057865 21 8 0 -2.154944 0.000040 0.218483 22 6 0 -1.467038 -1.139596 -0.243246 23 6 0 -1.466982 1.139639 -0.243262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577996 0.8580709 0.6509395 ********************************************************************** 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 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18302 -0.97000 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150349 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847285 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150354 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847287 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083422 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861277 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083423 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861275 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140037 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900623 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909898 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140036 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909897 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900622 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206891 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826733 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206896 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826732 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.265264 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265263 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258668 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.678885 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 3.678882 Mulliken charges: 1 1 C -0.150349 2 H 0.152715 3 C -0.150354 4 H 0.152713 5 C -0.083422 6 H 0.138723 7 C -0.083423 8 H 0.138725 9 C -0.140037 10 H 0.099377 11 H 0.090102 12 C -0.140036 13 H 0.090103 14 H 0.099378 15 C -0.206891 16 H 0.173267 17 C -0.206896 18 H 0.173268 19 O -0.265264 20 O -0.265263 21 O -0.258668 22 C 0.321115 23 C 0.321118 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002365 3 C 0.002359 5 C 0.055301 7 C 0.055302 9 C 0.049442 12 C 0.049445 15 C -0.033624 17 C -0.033628 19 O -0.265264 20 O -0.265263 21 O -0.258668 22 C 0.321115 23 C 0.321118 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8573 Y= -0.0001 Z= -1.9278 Tot= 6.1664 N-N= 4.686201014832D+02 E-N=-8.394437071172D+02 KE=-4.711700698286D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RAM1|ZDO|C10H10O3|BN711|29-Oct-2013 |0||# opt=(calcfc,qst2,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,-1.6293441589,0.1496805301,0.0698917755|H,-2.12915273 52,0.7437080546,-0.7103075354|C,-1.5859450683,-1.2437533046,-0.0235198 872|H,-2.0512500326,-1.7582416068,-0.8780278825|C,-1.2127354768,0.7433 498299,1.2592681674|H,-1.398327103,1.8158359759,1.4340196309|C,-1.1283 97062,-1.9637780609,1.077754259|H,-1.2464790825,-3.0594069651,1.107108 9228|C,-0.1109144881,0.1271222956,2.0517360412|H,0.8591123974,0.552120 5764,1.668895046|H,-0.1905047035,0.4364185485,3.1277540239|C,-0.063571 0289,-1.391675334,1.9498608161|H,-0.1192690071,-1.8460883476,2.9746799 095|H,0.929316571,-1.7008163888,1.5177206432|C,-2.7954718594,-0.044229 4677,2.5045129268|H,-2.4098732047,0.5588871434,3.3303975074|C,-2.75167 83197,-1.4488872267,2.4103698062|H,-2.3259220286,-2.1316369717,3.15001 67287|O,-4.4947039171,1.4901418753,1.4916847407|O,-4.3566818981,-2.936 9166659,1.1949704234|O,-4.628174096,-0.7186968891,1.1790890653|C,-3.98 42004199,0.4072280339,1.7293348703|C,-3.9133342381,-1.8658060349,1.576 995911||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515048|RMSD=3.872e-0 09|RMSF=5.698e-006|Dipole=2.289673,0.0176349,0.8017071|PG=C01 [X(C10H1 0O3)]||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 13:54:42 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6293441589,0.1496805301,0.0698917755 H,0,-2.1291527352,0.7437080546,-0.7103075354 C,0,-1.5859450683,-1.2437533046,-0.0235198872 H,0,-2.0512500326,-1.7582416068,-0.8780278825 C,0,-1.2127354768,0.7433498299,1.2592681674 H,0,-1.398327103,1.8158359759,1.4340196309 C,0,-1.128397062,-1.9637780609,1.077754259 H,0,-1.2464790825,-3.0594069651,1.1071089228 C,0,-0.1109144881,0.1271222956,2.0517360412 H,0,0.8591123974,0.5521205764,1.668895046 H,0,-0.1905047035,0.4364185485,3.1277540239 C,0,-0.0635710289,-1.391675334,1.9498608161 H,0,-0.1192690071,-1.8460883476,2.9746799095 H,0,0.929316571,-1.7008163888,1.5177206432 C,0,-2.7954718594,-0.0442294677,2.5045129268 H,0,-2.4098732047,0.5588871434,3.3303975074 C,0,-2.7516783197,-1.4488872267,2.4103698062 H,0,-2.3259220286,-2.1316369717,3.1500167287 O,0,-4.4947039171,1.4901418753,1.4916847407 O,0,-4.3566818981,-2.9369166659,1.1949704234 O,0,-4.628174096,-0.7186968891,1.1790890653 C,0,-3.9842004199,0.4072280339,1.7293348703 C,0,-3.9133342381,-1.8658060349,1.576995911 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3931 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1006 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3931 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4906 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.1624 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1624 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1261 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1224 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5229 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.232 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1224 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0929 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4085 calculate D2E/DX2 analytically ! ! R20 R(15,22) 1.4892 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(17,23) 1.4892 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(20,23) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.409 calculate D2E/DX2 analytically ! ! R26 R(21,23) 1.409 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3288 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7318 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.2157 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.328 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 118.217 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.7313 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.974 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 119.921 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 96.7511 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 116.2562 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 98.0379 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 94.8364 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 119.9722 calculate D2E/DX2 analytically ! ! A14 A(3,7,12) 119.9206 calculate D2E/DX2 analytically ! ! A15 A(3,7,17) 96.7509 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 116.2583 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 98.0382 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 94.8366 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 107.4558 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 110.0807 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 113.5601 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4391 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.0779 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.9467 calculate D2E/DX2 analytically ! ! A25 A(9,11,16) 99.943 calculate D2E/DX2 analytically ! ! A26 A(7,12,9) 113.5598 calculate D2E/DX2 analytically ! ! A27 A(7,12,13) 110.0824 calculate D2E/DX2 analytically ! ! A28 A(7,12,14) 107.4562 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.9455 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.0777 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 106.4385 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 88.621 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 107.5763 calculate D2E/DX2 analytically ! ! A34 A(5,15,22) 100.0253 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 126.1474 calculate D2E/DX2 analytically ! ! A36 A(16,15,22) 120.5086 calculate D2E/DX2 analytically ! ! A37 A(17,15,22) 106.9988 calculate D2E/DX2 analytically ! ! A38 A(11,16,15) 104.5918 calculate D2E/DX2 analytically ! ! A39 A(7,17,15) 107.5774 calculate D2E/DX2 analytically ! ! A40 A(7,17,18) 88.618 calculate D2E/DX2 analytically ! ! A41 A(7,17,23) 100.0228 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 126.1482 calculate D2E/DX2 analytically ! ! A43 A(15,17,23) 106.9985 calculate D2E/DX2 analytically ! ! A44 A(18,17,23) 120.5105 calculate D2E/DX2 analytically ! ! A45 A(22,21,23) 107.9642 calculate D2E/DX2 analytically ! ! A46 A(15,22,19) 134.762 calculate D2E/DX2 analytically ! ! A47 A(15,22,21) 109.0177 calculate D2E/DX2 analytically ! ! A48 A(19,22,21) 116.2181 calculate D2E/DX2 analytically ! ! A49 A(17,23,20) 134.7621 calculate D2E/DX2 analytically ! ! A50 A(17,23,21) 109.018 calculate D2E/DX2 analytically ! ! A51 A(20,23,21) 116.2176 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0012 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -170.327 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 170.3242 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.0016 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 1.0578 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -156.0368 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) 104.4031 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -169.2269 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) 33.6785 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,15) -65.8817 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 169.2272 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,12) -33.678 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,17) 65.8822 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -1.0579 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,12) 156.0368 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,17) -104.403 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) 88.5139 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) -155.9672 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) -32.2106 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -69.4035 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 46.1154 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 169.872 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -170.8358 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -55.3169 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 68.4397 calculate D2E/DX2 analytically ! ! D26 D(1,5,15,16) -174.7877 calculate D2E/DX2 analytically ! ! D27 D(1,5,15,17) 57.5283 calculate D2E/DX2 analytically ! ! D28 D(1,5,15,22) -54.0283 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) -53.1327 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) 179.1834 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,22) 67.6267 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 64.2751 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -63.4089 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,22) -174.9655 calculate D2E/DX2 analytically ! ! D35 D(3,7,12,9) 32.2154 calculate D2E/DX2 analytically ! ! D36 D(3,7,12,13) 155.9716 calculate D2E/DX2 analytically ! ! D37 D(3,7,12,14) -88.509 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -169.8679 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) -46.1117 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) 69.4078 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -68.4348 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 55.3214 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 170.8409 calculate D2E/DX2 analytically ! ! D44 D(3,7,17,15) -57.5234 calculate D2E/DX2 analytically ! ! D45 D(3,7,17,18) 174.7928 calculate D2E/DX2 analytically ! ! D46 D(3,7,17,23) 54.0322 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) -179.1766 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) 53.1396 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,23) -67.621 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,15) 63.4134 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,18) -64.2704 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,23) 174.969 calculate D2E/DX2 analytically ! ! D53 D(5,9,11,16) 33.8018 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,16) 149.9606 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,16) -92.0302 calculate D2E/DX2 analytically ! ! D56 D(5,9,12,7) -0.0035 calculate D2E/DX2 analytically ! ! D57 D(5,9,12,13) -123.8342 calculate D2E/DX2 analytically ! ! D58 D(5,9,12,14) 119.8036 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,7) -119.8104 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.3589 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -0.0033 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,7) 123.826 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -0.0048 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.3669 calculate D2E/DX2 analytically ! ! D65 D(9,11,16,15) 20.1331 calculate D2E/DX2 analytically ! ! D66 D(17,15,16,11) 72.0902 calculate D2E/DX2 analytically ! ! D67 D(22,15,16,11) -139.6265 calculate D2E/DX2 analytically ! ! D68 D(5,15,17,7) -0.0027 calculate D2E/DX2 analytically ! ! D69 D(5,15,17,18) 101.539 calculate D2E/DX2 analytically ! ! D70 D(5,15,17,23) -106.7257 calculate D2E/DX2 analytically ! ! D71 D(16,15,17,7) -101.5473 calculate D2E/DX2 analytically ! ! D72 D(16,15,17,18) -0.0056 calculate D2E/DX2 analytically ! ! D73 D(16,15,17,23) 151.7298 calculate D2E/DX2 analytically ! ! D74 D(22,15,17,7) 106.7228 calculate D2E/DX2 analytically ! ! D75 D(22,15,17,18) -151.7355 calculate D2E/DX2 analytically ! ! D76 D(22,15,17,23) -0.0002 calculate D2E/DX2 analytically ! ! D77 D(5,15,22,19) -68.8996 calculate D2E/DX2 analytically ! ! D78 D(5,15,22,21) 111.6826 calculate D2E/DX2 analytically ! ! D79 D(16,15,22,19) 25.4477 calculate D2E/DX2 analytically ! ! D80 D(16,15,22,21) -153.97 calculate D2E/DX2 analytically ! ! D81 D(17,15,22,19) 179.0939 calculate D2E/DX2 analytically ! ! D82 D(17,15,22,21) -0.3239 calculate D2E/DX2 analytically ! ! D83 D(7,17,23,20) 68.8991 calculate D2E/DX2 analytically ! ! D84 D(7,17,23,21) -111.6823 calculate D2E/DX2 analytically ! ! D85 D(15,17,23,20) -179.0944 calculate D2E/DX2 analytically ! ! D86 D(15,17,23,21) 0.3242 calculate D2E/DX2 analytically ! ! D87 D(18,17,23,20) -25.4436 calculate D2E/DX2 analytically ! ! D88 D(18,17,23,21) 153.975 calculate D2E/DX2 analytically ! ! D89 D(23,21,22,15) 0.5269 calculate D2E/DX2 analytically ! ! D90 D(23,21,22,19) -179.0122 calculate D2E/DX2 analytically ! ! D91 D(22,21,23,17) -0.5271 calculate D2E/DX2 analytically ! ! D92 D(22,21,23,20) 179.0128 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629344 0.149681 0.069892 2 1 0 -2.129153 0.743708 -0.710308 3 6 0 -1.585945 -1.243753 -0.023520 4 1 0 -2.051250 -1.758242 -0.878028 5 6 0 -1.212735 0.743350 1.259268 6 1 0 -1.398327 1.815836 1.434020 7 6 0 -1.128397 -1.963778 1.077754 8 1 0 -1.246479 -3.059407 1.107109 9 6 0 -0.110914 0.127122 2.051736 10 1 0 0.859112 0.552121 1.668895 11 1 0 -0.190505 0.436419 3.127754 12 6 0 -0.063571 -1.391675 1.949861 13 1 0 -0.119269 -1.846088 2.974680 14 1 0 0.929317 -1.700816 1.517721 15 6 0 -2.795472 -0.044229 2.504513 16 1 0 -2.409873 0.558887 3.330398 17 6 0 -2.751678 -1.448887 2.410370 18 1 0 -2.325922 -2.131637 3.150017 19 8 0 -4.494704 1.490142 1.491685 20 8 0 -4.356682 -2.936917 1.194970 21 8 0 -4.628174 -0.718697 1.179089 22 6 0 -3.984200 0.407228 1.729335 23 6 0 -3.913334 -1.865806 1.576996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100631 0.000000 3 C 1.397236 2.171809 0.000000 4 H 2.171802 2.508775 1.100632 0.000000 5 C 1.393062 2.172337 2.394454 3.395453 0.000000 6 H 2.165707 2.506333 3.394217 4.306495 1.102365 7 C 2.394461 3.395461 1.393051 2.172323 2.714517 8 H 3.394208 4.306483 2.165677 2.506283 3.805949 9 C 2.496767 3.475967 2.891661 3.987859 1.490554 10 H 2.985161 3.824531 3.473865 4.504975 2.120593 11 H 3.391607 4.310858 3.834157 4.932058 2.151837 12 C 2.891662 3.987855 2.496745 3.475945 2.521077 13 H 3.834216 4.932120 3.391629 4.310873 3.292946 14 H 3.473801 4.504891 2.985108 3.824485 3.260235 15 C 2.706443 3.376373 3.048403 3.864361 2.162399 16 H 3.377510 4.054659 3.895784 4.817524 2.399321 17 C 3.048424 3.864407 2.706443 3.376368 2.915353 18 H 3.895741 4.817513 3.377460 4.054628 3.616582 19 O 3.468230 3.316891 4.269766 4.705104 3.373875 20 O 4.269807 4.705207 3.468213 3.316868 4.840754 21 O 3.313213 3.457391 3.313172 3.457300 3.716077 22 C 2.892305 3.083225 3.398510 3.901781 2.831070 23 C 3.398553 3.901874 2.892290 3.083191 3.768538 6 7 8 9 10 6 H 0.000000 7 C 3.805952 0.000000 8 H 4.888550 1.102365 0.000000 9 C 2.211506 2.521066 3.512235 0.000000 10 H 2.597725 3.260274 4.218086 1.126119 0.000000 11 H 2.496070 3.292884 4.173594 1.122414 1.800931 12 C 3.512235 1.490545 2.211522 1.522947 2.169938 13 H 4.173645 2.151864 2.496110 2.178407 2.900640 14 H 4.218030 2.120591 2.597779 2.169934 2.259094 15 C 2.560823 2.915381 3.666526 2.727859 3.796034 16 H 2.489858 3.616687 4.403243 2.665822 3.667002 17 C 3.666502 2.162410 2.560837 3.096136 4.194237 18 H 4.403138 2.399274 2.489865 3.348802 4.420489 19 O 3.113993 4.840756 5.603326 4.624834 5.438257 20 O 5.603362 3.373805 3.113854 5.305556 6.293051 21 O 4.113485 3.716038 4.113389 4.677880 5.653777 22 C 2.959413 3.768533 4.460924 3.896761 4.845857 23 C 4.460963 2.831027 2.959323 4.319206 5.350800 11 12 13 14 15 11 H 0.000000 12 C 2.178410 0.000000 13 H 2.288743 1.122429 0.000000 14 H 2.900686 1.126117 1.800935 0.000000 15 C 2.721269 3.096212 3.260340 4.194292 0.000000 16 H 2.231963 3.348986 3.340256 4.420661 1.092942 17 C 3.260158 2.727868 2.721359 3.796052 1.408490 18 H 3.339972 2.665736 2.231950 3.666957 2.234820 19 O 4.723684 5.305632 5.698608 6.293083 2.503499 20 O 5.698427 4.624763 4.723658 5.438188 3.538350 21 O 4.982419 4.677883 4.982508 5.653754 2.360181 22 C 4.043335 4.319261 4.643922 5.350821 1.489225 23 C 4.643764 3.896730 4.043370 4.845823 2.329817 16 17 18 19 20 16 H 0.000000 17 C 2.234824 0.000000 18 H 2.697870 1.092929 0.000000 19 O 2.931658 3.538363 4.535522 0.000000 20 O 4.535500 2.503490 2.931666 4.439137 0.000000 21 O 3.343831 2.360184 3.343848 2.234838 2.234829 22 C 2.250535 2.329825 3.348740 1.220571 3.406992 23 C 3.348724 1.489221 2.250542 3.407001 1.220565 21 22 23 21 O 0.000000 22 C 1.408964 0.000000 23 C 1.408966 2.279235 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 0.846171 -0.698664 1.436061 2 1 0 0.349130 -1.254451 2.245653 3 6 0 0.846161 0.698571 1.436074 4 1 0 0.349091 1.254324 2.245673 5 6 0 1.303489 -1.357280 0.296891 6 1 0 1.153418 -2.444295 0.191609 7 6 0 1.303494 1.357237 0.296952 8 1 0 1.153388 2.444255 0.191743 9 6 0 2.401738 -0.761470 -0.515890 10 1 0 3.376331 -1.129585 -0.088335 11 1 0 2.352475 -1.144325 -1.569839 12 6 0 2.401766 0.761476 -0.515816 13 1 0 2.352604 1.144418 -1.569754 14 1 0 3.376348 1.129509 -0.088170 15 6 0 -0.277362 -0.704253 -1.026149 16 1 0 0.142135 -1.348956 -1.802616 17 6 0 -0.277327 0.704237 -1.026156 18 1 0 0.142270 1.348915 -1.802572 19 8 0 -1.949573 -2.219538 0.057884 20 8 0 -1.949464 2.219599 0.057865 21 8 0 -2.154944 0.000040 0.218483 22 6 0 -1.467038 -1.139596 -0.243246 23 6 0 -1.466982 1.139639 -0.243262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577996 0.8580709 0.6509395 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 468.6201014832 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\endo\endoqst2.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) = -0.515048003988E-01 A.U. after 2 cycles NFock= 1 Conv=0.57D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-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= 10 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-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 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18302 -0.97000 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150349 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847285 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150354 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847287 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083422 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861277 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083423 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861275 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140037 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900623 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909898 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140036 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909897 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900622 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206891 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826733 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206896 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826732 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.265264 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265263 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258668 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.678885 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 3.678882 Mulliken charges: 1 1 C -0.150349 2 H 0.152715 3 C -0.150354 4 H 0.152713 5 C -0.083422 6 H 0.138723 7 C -0.083423 8 H 0.138725 9 C -0.140037 10 H 0.099377 11 H 0.090102 12 C -0.140036 13 H 0.090103 14 H 0.099378 15 C -0.206891 16 H 0.173267 17 C -0.206896 18 H 0.173268 19 O -0.265264 20 O -0.265263 21 O -0.258668 22 C 0.321115 23 C 0.321118 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002365 3 C 0.002359 5 C 0.055301 7 C 0.055302 9 C 0.049442 12 C 0.049445 15 C -0.033624 17 C -0.033628 19 O -0.265264 20 O -0.265263 21 O -0.258668 22 C 0.321115 23 C 0.321118 APT charges: 1 1 C -0.188988 2 H 0.147452 3 C -0.188993 4 H 0.147448 5 C -0.066537 6 H 0.098171 7 C -0.066525 8 H 0.098172 9 C -0.041899 10 H 0.050500 11 H 0.036083 12 C -0.041898 13 H 0.036085 14 H 0.050500 15 C -0.150664 16 H 0.116788 17 C -0.150700 18 H 0.116793 19 O -0.711023 20 O -0.711026 21 O -0.809749 22 C 1.114997 23 C 1.115012 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041536 3 C -0.041544 5 C 0.031634 7 C 0.031647 9 C 0.044683 12 C 0.044687 15 C -0.033876 17 C -0.033907 19 O -0.711023 20 O -0.711026 21 O -0.809749 22 C 1.114997 23 C 1.115012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8573 Y= -0.0001 Z= -1.9278 Tot= 6.1664 N-N= 4.686201014832D+02 E-N=-8.394437071119D+02 KE=-4.711700698236D+01 Exact polarizability: 98.591 0.000 121.595 0.850 0.000 82.628 Approx polarizability: 66.327 0.001 116.029 0.816 0.000 72.225 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 --- -806.3728 -1.3253 -1.1235 -0.3462 -0.0104 0.7146 Low frequencies --- 1.6907 62.4260 111.7379 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5162099 23.5732290 8.9854501 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 -- -806.3728 62.4260 111.7379 Red. masses -- 6.7021 4.3322 6.8015 Frc consts -- 2.5676 0.0099 0.0500 IR Inten -- 71.5893 1.5328 3.4384 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 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 3 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 4 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 5 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 6 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 7 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 8 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 9 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 10 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 11 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 12 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 13 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.07 0.00 -0.06 14 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 15 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 16 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 17 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 18 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 19 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 20 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 21 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 22 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 23 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 4 5 6 A A A Frequencies -- 113.6029 166.3796 188.0166 Red. masses -- 7.1833 15.5205 2.2251 Frc consts -- 0.0546 0.2531 0.0463 IR Inten -- 0.2325 0.9929 0.4177 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 1 0.15 0.07 0.08 0.07 0.00 0.03 0.00 -0.09 -0.02 3 6 -0.07 0.08 -0.04 0.05 0.00 0.01 -0.02 -0.08 0.00 4 1 -0.15 0.07 -0.08 0.07 0.00 0.03 0.00 -0.09 0.02 5 6 0.11 0.07 0.06 0.02 0.00 0.00 0.09 -0.05 0.02 6 1 0.24 0.05 0.13 0.01 0.00 0.01 0.11 -0.05 -0.03 7 6 -0.11 0.07 -0.06 0.02 0.00 0.01 -0.09 -0.05 -0.02 8 1 -0.24 0.05 -0.13 0.01 0.00 0.01 -0.11 -0.05 0.03 9 6 0.02 0.14 -0.02 0.01 0.00 -0.02 0.13 0.01 0.12 10 1 0.07 0.16 -0.12 0.01 0.00 -0.04 0.11 0.24 0.37 11 1 -0.06 0.16 -0.02 -0.01 0.00 -0.02 0.38 -0.17 0.18 12 6 -0.02 0.14 0.02 0.01 0.00 -0.02 -0.13 0.01 -0.12 13 1 0.06 0.16 0.02 -0.01 0.00 -0.02 -0.38 -0.17 -0.18 14 1 -0.07 0.16 0.12 0.01 0.00 -0.04 -0.11 0.24 -0.37 15 6 -0.02 -0.18 0.05 0.00 0.00 0.02 0.01 0.02 0.00 16 1 -0.02 -0.26 0.12 0.04 0.00 0.04 0.06 0.02 0.04 17 6 0.02 -0.18 -0.05 0.00 0.00 0.02 -0.01 0.02 0.00 18 1 0.02 -0.26 -0.12 0.04 0.00 0.04 -0.06 0.02 -0.04 19 8 -0.32 -0.02 -0.15 0.21 -0.01 0.36 -0.01 0.04 -0.01 20 8 0.32 -0.02 0.15 0.21 0.01 0.36 0.01 0.04 0.01 21 8 0.00 -0.01 0.00 -0.44 0.00 -0.64 0.00 0.03 0.00 22 6 -0.11 -0.08 -0.02 -0.07 0.00 -0.08 0.01 0.03 0.00 23 6 0.11 -0.08 0.02 -0.07 0.00 -0.08 -0.01 0.03 0.00 7 8 9 A A A Frequencies -- 221.7792 241.4414 340.3386 Red. masses -- 4.0733 3.2222 3.0426 Frc consts -- 0.1180 0.1107 0.2076 IR Inten -- 4.6953 0.6167 0.4189 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 1 -0.24 0.00 -0.26 0.24 0.00 0.17 0.31 0.00 0.14 3 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 0.15 0.00 0.05 4 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.14 5 6 0.10 0.00 -0.09 0.16 -0.08 0.15 -0.08 0.03 -0.07 6 1 0.14 0.00 -0.11 0.16 -0.08 0.20 -0.21 0.06 -0.15 7 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 -0.08 -0.03 -0.07 8 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 -0.21 -0.06 -0.15 9 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 0.07 0.00 0.11 10 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 -0.03 0.00 0.33 11 1 0.36 0.00 0.06 -0.28 0.01 -0.08 0.28 -0.01 0.11 12 6 0.22 0.00 0.07 0.02 -0.07 0.06 0.07 0.00 0.11 13 1 0.36 0.00 0.06 0.28 0.01 0.08 0.28 0.01 0.11 14 1 0.15 0.01 0.22 -0.09 -0.13 0.35 -0.03 0.00 0.33 15 6 -0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 -0.14 16 1 -0.04 0.01 0.05 0.08 0.06 0.05 -0.07 0.00 -0.13 17 6 -0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 -0.14 18 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 -0.07 0.00 -0.13 19 8 -0.10 0.02 0.05 0.05 0.03 -0.04 -0.03 0.02 0.04 20 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 -0.03 -0.02 0.04 21 8 -0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 0.03 22 6 -0.05 0.00 0.05 0.03 0.05 -0.02 -0.04 0.00 -0.06 23 6 -0.05 0.00 0.05 -0.03 0.05 0.02 -0.04 0.00 -0.06 10 11 12 A A A Frequencies -- 392.2923 447.5244 492.3741 Red. masses -- 10.8464 7.7057 2.1132 Frc consts -- 0.9835 0.9093 0.3018 IR Inten -- 18.4976 0.2210 0.3116 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 1 0.07 0.00 -0.01 0.10 -0.06 0.02 0.53 -0.06 0.26 3 6 0.04 0.00 -0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 4 1 0.07 0.00 -0.01 -0.10 -0.06 -0.02 -0.53 -0.06 -0.26 5 6 -0.03 0.01 -0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 6 1 -0.10 0.02 -0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 7 6 -0.03 -0.01 -0.06 0.06 0.00 0.07 0.09 0.03 0.06 8 1 -0.10 -0.02 -0.12 0.02 -0.02 0.02 0.13 0.03 0.06 9 6 0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 10 1 -0.01 0.00 0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 11 1 0.17 -0.01 0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 12 6 0.05 0.00 0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 13 1 0.17 0.01 0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 14 1 -0.01 0.00 0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 15 6 -0.17 0.02 0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 16 1 -0.20 -0.01 0.11 0.09 -0.18 0.37 -0.03 0.05 -0.07 17 6 -0.17 -0.02 0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 18 1 -0.20 0.01 0.11 -0.09 -0.18 -0.37 0.03 0.05 0.07 19 8 0.32 -0.28 -0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 20 8 0.32 0.28 -0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 21 8 -0.25 0.00 0.15 0.00 0.07 0.00 0.00 -0.01 0.00 22 6 -0.14 0.01 0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 23 6 -0.14 -0.01 0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 13 14 15 A A A Frequencies -- 549.6582 583.1967 600.5817 Red. masses -- 6.4143 5.5391 5.4331 Frc consts -- 1.1418 1.1100 1.1546 IR Inten -- 11.8665 0.8284 0.7988 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 1 -0.05 0.02 -0.12 0.09 0.04 -0.26 -0.15 -0.19 0.01 3 6 -0.01 0.06 0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 4 1 0.05 0.02 0.12 -0.09 0.04 0.26 -0.15 0.19 0.01 5 6 0.04 0.02 -0.04 0.09 0.06 -0.12 0.05 0.31 0.02 6 1 -0.03 0.02 0.02 -0.06 0.06 0.06 0.07 0.30 0.00 7 6 -0.04 0.02 0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 8 1 0.03 0.02 -0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 9 6 0.06 -0.09 -0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 10 1 0.08 -0.10 -0.12 0.19 -0.14 -0.08 0.16 -0.13 -0.28 11 1 0.05 -0.05 -0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 12 6 -0.06 -0.09 0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 13 1 -0.05 -0.05 0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 14 1 -0.08 -0.10 0.12 -0.19 -0.14 0.08 0.16 0.13 -0.28 15 6 0.19 0.13 -0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 16 1 0.32 0.33 -0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 17 6 -0.19 0.13 0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 18 1 -0.32 0.33 0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 19 8 -0.19 0.09 0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 20 8 0.19 0.09 -0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 21 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 22 6 0.23 -0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 23 6 -0.23 -0.13 0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 16 17 18 A A A Frequencies -- 677.8550 698.3414 732.3193 Red. masses -- 7.2713 12.1323 5.9005 Frc consts -- 1.9685 3.4860 1.8644 IR Inten -- 6.6283 1.3976 5.9369 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 1 0.02 0.06 0.00 0.01 0.01 0.00 0.02 0.01 0.01 3 6 0.01 -0.01 -0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 4 1 0.02 -0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 5 6 0.03 -0.11 0.02 0.00 -0.02 0.00 0.03 0.01 0.02 6 1 0.21 -0.15 0.18 0.00 -0.02 0.02 -0.15 0.05 -0.12 7 6 0.03 0.11 0.02 0.00 0.02 0.00 -0.03 0.01 -0.02 8 1 0.21 0.15 0.18 0.00 0.02 0.02 0.15 0.05 0.12 9 6 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.02 10 1 0.02 0.01 -0.04 0.00 0.00 0.00 0.02 0.02 0.01 11 1 -0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.03 12 6 -0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 13 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.03 14 1 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 15 6 0.05 -0.03 0.11 0.11 0.03 -0.04 -0.22 0.17 -0.11 16 1 0.31 0.09 0.15 -0.01 -0.25 0.13 -0.41 0.19 -0.20 17 6 0.05 0.03 0.11 0.11 -0.03 -0.04 0.22 0.17 0.11 18 1 0.31 -0.09 0.15 -0.01 0.25 0.13 0.41 0.19 0.20 19 8 0.05 -0.06 0.09 0.13 0.37 -0.06 -0.09 -0.10 -0.03 20 8 0.05 0.06 0.09 0.13 -0.37 -0.06 0.09 -0.10 0.03 21 8 0.13 0.00 0.18 -0.33 0.00 0.26 0.00 -0.02 0.00 22 6 -0.26 -0.04 -0.36 -0.06 0.39 -0.06 0.09 -0.05 0.31 23 6 -0.26 0.04 -0.36 -0.06 -0.39 -0.06 -0.09 -0.05 -0.31 19 20 21 A A A Frequencies -- 773.3508 800.3138 801.8199 Red. masses -- 6.3595 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4315 IR Inten -- 2.2958 0.8976 62.5897 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 1 -0.04 -0.03 -0.01 0.12 0.02 0.06 0.40 -0.06 0.22 3 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 4 1 0.04 -0.03 0.01 0.12 -0.02 0.06 0.40 0.06 0.22 5 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 6 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 7 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 8 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 9 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 10 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 11 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 12 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 13 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 14 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 15 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 16 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 17 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 18 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 19 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 23 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 22 23 24 A A A Frequencies -- 879.6705 895.8335 974.0081 Red. masses -- 1.5251 1.1396 1.5959 Frc consts -- 0.6953 0.5388 0.8921 IR Inten -- 1.6587 15.7487 0.1919 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 1 0.17 0.01 0.01 0.35 -0.05 0.18 -0.22 0.05 -0.21 3 6 0.01 0.04 0.08 -0.05 0.01 -0.04 -0.10 0.04 0.03 4 1 -0.17 0.01 -0.01 0.35 0.05 0.18 0.22 0.05 0.21 5 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 0.01 -0.08 0.01 6 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 -0.32 -0.01 -0.14 7 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 -0.01 -0.08 -0.01 8 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 0.32 -0.01 0.14 9 6 -0.07 0.02 -0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 10 1 -0.15 0.02 0.19 0.01 -0.11 -0.09 -0.12 0.03 0.14 11 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 12 6 0.07 0.02 0.01 0.02 0.00 0.01 0.07 0.03 0.01 13 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 14 1 0.15 0.02 -0.19 0.01 0.11 -0.09 0.12 0.03 -0.14 15 6 -0.01 0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 16 1 0.02 0.06 0.00 0.35 -0.09 0.31 0.30 -0.15 0.31 17 6 0.01 0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.01 18 1 -0.01 0.06 0.00 0.35 0.09 0.31 -0.30 -0.15 -0.31 19 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 22 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 23 6 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 25 26 27 A A A Frequencies -- 980.7611 982.9063 995.1587 Red. masses -- 1.3121 1.4263 1.8996 Frc consts -- 0.7436 0.8119 1.1084 IR Inten -- 1.7852 6.1676 0.0646 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 1 -0.19 0.01 -0.15 -0.49 0.03 -0.26 -0.10 -0.08 0.02 3 6 0.05 0.00 0.00 -0.11 -0.02 -0.07 0.04 -0.06 -0.08 4 1 -0.19 -0.01 -0.14 0.49 0.03 0.26 0.10 -0.08 -0.02 5 6 -0.06 0.04 -0.05 -0.02 0.02 -0.01 0.00 0.12 0.00 6 1 0.38 -0.05 0.23 0.20 -0.03 0.14 0.26 0.06 0.14 7 6 -0.06 -0.04 -0.05 0.02 0.02 0.01 0.00 0.12 0.00 8 1 0.38 0.05 0.23 -0.20 -0.03 -0.14 -0.26 0.06 -0.14 9 6 -0.01 0.03 0.03 -0.02 -0.01 -0.01 0.00 -0.04 -0.08 10 1 -0.07 -0.16 -0.01 -0.04 -0.01 0.06 -0.11 -0.13 0.14 11 1 -0.05 0.18 -0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 12 6 -0.01 -0.03 0.03 0.02 0.00 0.01 0.00 -0.04 0.08 13 1 -0.05 -0.18 -0.03 -0.02 -0.03 0.00 -0.24 -0.06 0.08 14 1 -0.07 0.16 -0.01 0.04 -0.01 -0.06 0.11 -0.13 -0.14 15 6 -0.01 0.00 -0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 16 1 0.24 -0.18 0.27 -0.22 0.11 -0.22 0.34 -0.15 0.31 17 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 18 1 0.24 0.18 0.27 0.22 0.11 0.22 -0.33 -0.15 -0.31 19 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.01 23 6 0.01 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 28 29 30 A A A Frequencies -- 1058.7480 1060.3894 1071.3836 Red. masses -- 2.1779 1.6518 1.9844 Frc consts -- 1.4384 1.0943 1.3420 IR Inten -- 1.7682 2.3168 7.1468 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 1 0.09 -0.16 -0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 3 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 4 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 5 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 6 1 0.25 0.09 -0.45 0.21 -0.01 0.08 0.04 -0.03 0.04 7 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 8 1 0.25 -0.09 -0.45 -0.22 -0.01 -0.08 -0.04 -0.03 -0.04 9 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.03 0.00 0.04 10 1 -0.08 0.17 0.08 0.11 -0.08 -0.20 0.09 0.00 -0.15 11 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 12 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 13 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 14 1 -0.08 -0.17 0.08 -0.11 -0.07 0.20 -0.09 0.00 0.15 15 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 16 1 -0.05 0.20 -0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 17 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 18 1 -0.05 -0.20 -0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 19 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 20 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 21 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 22 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 23 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 31 32 33 A A A Frequencies -- 1094.0791 1099.5544 1099.6794 Red. masses -- 1.6001 2.3296 1.7803 Frc consts -- 1.1285 1.6595 1.2684 IR Inten -- 5.1822 7.7851 13.9705 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 1 -0.02 0.03 0.01 -0.01 -0.01 0.00 -0.14 0.34 0.19 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 4 1 -0.02 -0.03 0.01 0.00 0.02 -0.01 0.14 0.34 -0.19 5 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 6 1 0.03 -0.03 0.16 0.03 0.00 -0.05 0.05 -0.11 0.16 7 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 8 1 0.03 0.03 0.16 0.03 0.00 -0.06 -0.05 -0.11 -0.16 9 6 0.03 -0.03 -0.02 -0.01 0.02 0.00 0.10 0.01 -0.02 10 1 -0.05 -0.19 0.01 0.01 0.03 -0.04 0.23 0.18 -0.22 11 1 0.06 0.05 -0.05 0.01 0.04 -0.01 0.08 0.25 -0.10 12 6 0.03 0.03 -0.02 -0.01 -0.02 0.01 -0.10 0.01 0.02 13 1 0.06 -0.05 -0.05 0.01 -0.03 0.00 -0.08 0.25 0.10 14 1 -0.05 0.19 0.01 0.01 -0.03 -0.03 -0.23 0.18 0.22 15 6 -0.11 0.03 0.06 0.12 0.01 -0.10 -0.04 0.02 -0.01 16 1 0.27 0.55 -0.16 0.43 0.42 -0.28 0.01 -0.13 0.14 17 6 -0.11 -0.03 0.06 0.12 -0.01 -0.10 0.04 0.02 0.01 18 1 0.27 -0.55 -0.16 0.43 -0.43 -0.28 -0.02 -0.12 -0.14 19 8 0.02 0.05 -0.02 -0.04 -0.06 0.02 0.00 0.02 0.00 20 8 0.02 -0.05 -0.02 -0.04 0.06 0.02 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 6 0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 0.01 0.00 23 6 0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1165.4563 1170.7350 1182.0055 Red. masses -- 1.2128 1.1503 1.2224 Frc consts -- 0.9706 0.9290 1.0062 IR Inten -- 1.6759 1.5628 0.7487 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 1 0.03 0.01 -0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 3 6 0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 4 1 0.03 -0.01 -0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 5 6 -0.01 0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 6 1 -0.05 0.03 0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 7 6 -0.01 -0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 8 1 -0.05 -0.03 0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 9 6 0.00 0.00 0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 10 1 0.22 0.36 -0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 11 1 -0.26 -0.35 0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 12 6 0.00 0.00 0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 13 1 -0.26 0.35 0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 14 1 0.22 -0.36 -0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 15 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 16 1 0.12 0.06 0.03 0.03 0.00 0.01 0.06 0.00 0.04 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 1 0.12 -0.06 0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 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 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5397 1204.0984 1208.9166 Red. masses -- 1.4136 1.1497 3.0663 Frc consts -- 1.2024 0.9821 2.6403 IR Inten -- 1.1213 33.1552 233.9629 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 1 -0.04 0.56 0.24 -0.06 0.30 0.15 0.02 -0.14 -0.08 3 6 0.02 -0.05 -0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 4 1 -0.04 -0.56 0.24 0.06 0.30 -0.15 -0.02 -0.14 0.08 5 6 0.03 0.08 0.02 0.01 -0.01 -0.02 -0.02 0.00 0.00 6 1 -0.14 0.09 0.15 0.33 -0.01 -0.46 -0.19 0.00 0.31 7 6 0.03 -0.08 0.02 -0.01 -0.01 0.02 0.02 0.00 0.00 8 1 -0.14 -0.09 0.15 -0.33 -0.01 0.46 0.19 0.00 -0.31 9 6 -0.02 0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 10 1 -0.13 -0.11 0.13 -0.01 0.01 0.00 0.03 0.04 -0.01 11 1 -0.02 0.08 -0.01 -0.06 -0.21 0.06 0.02 0.13 -0.04 12 6 -0.02 -0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 13 1 -0.02 -0.08 -0.01 0.06 -0.21 -0.06 -0.02 0.13 0.04 14 1 -0.13 0.12 0.13 0.01 0.01 0.00 -0.03 0.04 0.01 15 6 0.02 0.01 0.00 -0.01 0.01 0.01 -0.01 0.05 0.02 16 1 -0.07 0.01 -0.04 -0.04 -0.08 0.06 -0.33 -0.33 0.16 17 6 0.02 -0.01 0.00 0.01 0.01 -0.01 0.01 0.05 -0.02 18 1 -0.07 -0.01 -0.04 0.04 -0.08 -0.06 0.33 -0.33 -0.16 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 21 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 22 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 23 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 40 41 42 A A A Frequencies -- 1240.4246 1306.5644 1335.6720 Red. masses -- 1.1164 2.8467 1.3215 Frc consts -- 1.0121 2.8632 1.3891 IR Inten -- 2.6937 10.9579 0.0581 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 1 -0.02 0.04 0.03 0.01 -0.08 -0.05 -0.07 0.39 0.22 3 6 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 4 1 -0.02 -0.04 0.04 -0.01 -0.08 0.05 0.07 0.39 -0.22 5 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 6 1 -0.17 -0.01 0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 7 6 0.00 0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 0.06 8 1 -0.17 0.01 0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 9 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 10 1 0.19 0.35 -0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 11 1 0.25 0.39 -0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 12 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 13 1 0.25 -0.39 -0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 14 1 0.19 -0.35 -0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 15 6 -0.02 -0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 16 1 0.03 0.00 0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 17 6 -0.02 0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 18 1 0.03 0.00 0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 19 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 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 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 23 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4296 1391.4858 1403.8442 Red. masses -- 1.1133 8.0348 1.4323 Frc consts -- 1.2700 9.1661 1.6632 IR Inten -- 2.6839 207.5385 10.5759 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 1 -0.01 0.04 0.03 0.00 0.01 -0.01 0.01 0.04 0.00 3 6 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.02 -0.02 4 1 0.01 0.04 -0.03 0.00 -0.01 -0.01 0.01 -0.04 0.00 5 6 0.01 0.02 -0.01 0.00 0.01 0.01 0.02 0.04 0.00 6 1 0.02 0.01 -0.01 0.03 0.01 -0.02 0.10 0.04 -0.10 7 6 -0.01 0.02 0.01 0.00 -0.01 0.01 0.02 -0.04 0.00 8 1 -0.02 0.01 0.01 0.03 -0.01 -0.02 0.10 -0.04 -0.10 9 6 0.03 -0.05 -0.02 -0.02 -0.01 0.01 -0.08 -0.08 0.05 10 1 -0.07 0.25 0.41 0.02 -0.07 -0.12 0.11 -0.17 -0.42 11 1 -0.44 0.24 -0.08 0.14 -0.05 0.01 0.48 -0.12 0.03 12 6 -0.03 -0.05 0.02 -0.02 0.00 0.01 -0.08 0.08 0.05 13 1 0.43 0.24 0.08 0.17 0.07 0.02 0.48 0.12 0.03 14 1 0.07 0.25 -0.41 0.03 0.09 -0.16 0.11 0.17 -0.42 15 6 0.00 0.00 0.00 0.12 0.02 -0.08 0.00 0.00 0.01 16 1 0.03 0.02 0.00 0.23 0.24 -0.18 -0.04 -0.02 0.00 17 6 0.00 0.00 0.00 0.12 -0.02 -0.08 0.00 0.00 0.01 18 1 -0.03 0.02 0.00 0.23 -0.24 -0.18 -0.04 0.02 0.00 19 8 0.00 0.00 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.02 0.03 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.28 0.00 -0.19 -0.01 0.00 0.01 22 6 0.00 0.00 0.00 -0.34 0.22 0.24 0.02 -0.01 -0.01 23 6 0.00 0.00 0.00 -0.34 -0.22 0.24 0.02 0.01 -0.01 46 47 48 A A A Frequencies -- 1408.2587 1441.3671 1480.0394 Red. masses -- 2.1045 2.3164 5.6583 Frc consts -- 2.4590 2.8354 7.3027 IR Inten -- 1.5138 3.1190 98.2426 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 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 3 6 0.00 0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 4 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 5 6 -0.03 -0.05 0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 6 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 7 6 -0.03 0.05 0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 8 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 9 6 0.03 0.21 -0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 10 1 -0.05 -0.34 -0.24 -0.17 -0.30 0.19 0.13 0.16 -0.09 11 1 0.21 -0.37 0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 12 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 13 1 0.21 0.37 0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 14 1 -0.05 0.34 -0.24 0.17 -0.30 -0.19 0.13 -0.16 -0.09 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 16 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 18 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 21 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 23 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 49 50 51 A A A Frequencies -- 1544.9441 1672.4974 1695.3537 Red. masses -- 4.5388 9.5411 8.4337 Frc consts -- 6.3828 15.7246 14.2821 IR Inten -- 2.7971 13.5500 18.2374 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 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 3 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 4 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 5 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 6 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 7 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.14 0.34 8 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 9 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 10 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 11 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 12 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 13 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 14 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 15 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.00 0.00 16 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 17 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 18 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 19 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3567 2175.7842 2985.5704 Red. masses -- 13.1578 12.8775 1.0862 Frc consts -- 34.1669 35.9182 5.7043 IR Inten -- 616.7871 199.8073 0.5085 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 1 0.00 0.00 -0.01 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 1 0.00 0.00 0.01 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 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 10 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 15 6 0.03 0.04 -0.03 -0.06 0.01 0.04 0.00 0.00 0.00 16 1 0.00 -0.02 0.03 -0.02 0.07 0.03 0.00 0.00 0.00 17 6 -0.03 0.04 0.03 -0.06 -0.01 0.04 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 8 0.15 0.34 -0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 20 8 -0.15 0.34 0.10 -0.14 0.31 0.09 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 6 -0.27 -0.49 0.17 0.24 0.53 -0.15 0.00 0.00 0.00 23 6 0.27 -0.49 -0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0872 3078.4210 3079.3108 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8570 5.8772 IR Inten -- 11.2930 6.3312 2.0331 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 1 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 10 1 0.51 -0.20 0.21 -0.33 0.11 -0.16 -0.37 0.13 -0.18 11 1 0.00 0.14 0.36 0.04 0.19 0.53 0.04 0.19 0.55 12 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 13 1 0.00 -0.14 0.36 0.04 -0.20 0.57 -0.04 0.18 -0.51 14 1 0.51 0.20 0.21 -0.35 -0.12 -0.17 0.35 0.12 0.17 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 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 -- 3164.4660 3165.4334 3179.5142 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6806 10.5011 46.0297 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 1 -0.07 -0.08 0.12 0.08 0.10 -0.14 -0.31 -0.35 0.51 3 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 4 1 0.07 -0.08 -0.12 0.08 -0.10 -0.14 0.31 -0.35 -0.51 5 6 -0.01 -0.05 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 6 1 0.10 0.68 0.07 -0.09 -0.67 -0.07 -0.02 -0.16 -0.02 7 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 0.01 0.00 8 1 -0.09 0.67 -0.07 -0.09 0.67 -0.07 0.02 -0.16 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 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 -- 3189.8847 3220.1334 3226.9446 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6016 6.6717 IR Inten -- 73.8767 52.8132 86.2412 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 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 3 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 7 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 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 1 -0.01 0.02 0.02 -0.28 0.42 0.50 -0.27 0.41 0.49 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 18 1 -0.01 -0.02 0.02 0.27 0.41 -0.49 -0.27 -0.42 0.50 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.840052103.254102772.51777 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00000 Z 0.01763 0.00000 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) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85807 0.65094 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.1 (Joules/Mol) 116.08846 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.82 160.77 163.45 239.38 270.51 (Kelvin) 319.09 347.38 489.67 564.42 643.89 708.42 790.83 839.09 864.10 975.28 1004.76 1053.64 1112.68 1151.47 1153.64 1265.65 1288.90 1401.38 1411.09 1414.18 1431.81 1523.30 1525.66 1541.48 1574.13 1582.01 1582.19 1676.83 1684.42 1700.64 1728.75 1732.43 1739.36 1784.69 1879.85 1921.73 2001.95 2002.04 2019.82 2026.17 2073.80 2129.44 2222.83 2406.35 2439.23 3020.50 3130.46 4295.56 4327.96 4429.16 4430.44 4552.96 4554.35 4574.61 4589.53 4633.05 4642.85 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.446 99.504 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.562 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 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 0.340216D-68 -68.468245 -157.653961 Total V=0 0.421781D+17 16.625087 38.280678 Vib (Bot) 0.351810D-82 -82.453692 -189.856642 Vib (Bot) 1 0.330701D+01 0.519436 1.196045 Vib (Bot) 2 0.183228D+01 0.262993 0.605563 Vib (Bot) 3 0.180147D+01 0.255628 0.588604 Vib (Bot) 4 0.121266D+01 0.083739 0.192816 Vib (Bot) 5 0.106525D+01 0.027450 0.063206 Vib (Bot) 6 0.891228D+00 -0.050011 -0.115156 Vib (Bot) 7 0.811591D+00 -0.090663 -0.208758 Vib (Bot) 8 0.545472D+00 -0.263227 -0.606103 Vib (Bot) 9 0.456894D+00 -0.340184 -0.783303 Vib (Bot) 10 0.383960D+00 -0.415714 -0.957217 Vib (Bot) 11 0.336050D+00 -0.473597 -1.090496 Vib (Bot) 12 0.285603D+00 -0.544237 -1.253152 Vib (Bot) 13 0.260451D+00 -0.584274 -1.345341 Vib (Bot) 14 0.248476D+00 -0.604715 -1.392407 Vib (V=0) 0.436154D+03 2.639640 6.077996 Vib (V=0) 1 0.384460D+01 0.584851 1.346669 Vib (V=0) 2 0.239928D+01 0.380081 0.875169 Vib (V=0) 3 0.236957D+01 0.374670 0.862710 Vib (V=0) 4 0.181169D+01 0.258085 0.594263 Vib (V=0) 5 0.167675D+01 0.224469 0.516860 Vib (V=0) 6 0.152190D+01 0.182387 0.419962 Vib (V=0) 7 0.145325D+01 0.162340 0.373801 Vib (V=0) 8 0.123996D+01 0.093408 0.215079 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113042D+01 0.053239 0.122586 Vib (V=0) 11 0.110244D+01 0.042353 0.097522 Vib (V=0) 12 0.107582D+01 0.031740 0.073083 Vib (V=0) 13 0.106377D+01 0.026847 0.061818 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103545D+07 6.015131 13.850351 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002981 0.000010894 0.000013355 2 1 -0.000000438 0.000000140 0.000000802 3 6 -0.000000846 -0.000005623 -0.000002455 4 1 -0.000000334 -0.000000312 0.000000070 5 6 0.000006949 -0.000009875 -0.000000553 6 1 -0.000000524 -0.000001041 -0.000001732 7 6 0.000007218 0.000004216 0.000004721 8 1 0.000001103 0.000000114 0.000001839 9 6 -0.000013329 0.000016580 -0.000016510 10 1 -0.000001124 0.000000943 0.000000077 11 1 0.000000489 0.000000363 0.000009936 12 6 -0.000008390 -0.000014555 -0.000004868 13 1 -0.000000840 0.000000125 0.000000305 14 1 -0.000000454 -0.000001951 -0.000000946 15 6 0.000007590 0.000003811 0.000008801 16 1 -0.000000402 -0.000003608 -0.000007514 17 6 0.000005777 0.000003076 0.000000880 18 1 -0.000001137 -0.000000389 0.000000583 19 8 0.000003304 -0.000005781 0.000001554 20 8 -0.000002197 -0.000007450 -0.000001571 21 8 0.000002888 0.000001395 0.000001749 22 6 -0.000005815 0.000002942 -0.000005151 23 6 -0.000002470 0.000005987 -0.000003371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016580 RMS 0.000005698 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013471 RMS 0.000002531 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 --- -0.06413 0.00107 0.00313 0.00794 0.00815 Eigenvalues --- 0.01013 0.01077 0.01143 0.01374 0.01634 Eigenvalues --- 0.01860 0.02141 0.02297 0.02366 0.02550 Eigenvalues --- 0.03254 0.03352 0.03446 0.03582 0.03623 Eigenvalues --- 0.03787 0.03849 0.04191 0.04481 0.04892 Eigenvalues --- 0.05015 0.05631 0.05814 0.06424 0.07837 Eigenvalues --- 0.08512 0.08681 0.11030 0.11104 0.11523 Eigenvalues --- 0.12518 0.14153 0.15990 0.16610 0.24111 Eigenvalues --- 0.29191 0.29760 0.30953 0.31697 0.32904 Eigenvalues --- 0.33857 0.34753 0.35174 0.35403 0.35777 Eigenvalues --- 0.36192 0.37257 0.37621 0.38906 0.39559 Eigenvalues --- 0.40083 0.42466 0.49494 0.53549 0.60475 Eigenvalues --- 0.67122 1.17462 1.18335 Eigenvectors required to have negative eigenvalues: R11 R8 R19 D75 D73 1 -0.57385 -0.54112 0.14184 0.12915 -0.12878 R2 R5 R3 D12 D9 1 -0.12560 0.12479 0.12417 -0.11642 0.11595 Angle between quadratic step and forces= 73.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R2 2.64039 0.00001 0.00000 0.00001 0.00001 2.64040 R3 2.63251 -0.00001 0.00000 -0.00002 -0.00002 2.63249 R4 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R5 2.63248 0.00000 0.00000 0.00000 0.00000 2.63249 R6 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R7 2.81674 -0.00001 0.00000 -0.00004 -0.00004 2.81670 R8 4.08634 0.00000 0.00000 -0.00002 -0.00002 4.08632 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.81672 -0.00001 0.00000 -0.00003 -0.00003 2.81670 R11 4.08636 0.00000 0.00000 -0.00004 -0.00004 4.08632 R12 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R13 2.12106 0.00001 0.00000 0.00003 0.00003 2.12108 R14 2.87795 0.00001 0.00000 0.00004 0.00004 2.87799 R15 4.21780 0.00000 0.00000 -0.00005 -0.00005 4.21775 R16 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R17 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R18 2.06536 -0.00001 0.00000 -0.00002 -0.00002 2.06534 R19 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R20 2.81423 0.00000 0.00000 0.00001 0.00001 2.81424 R21 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R22 2.81422 0.00000 0.00000 0.00002 0.00002 2.81424 R23 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R24 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R25 2.66256 0.00000 0.00000 0.00000 0.00000 2.66255 R26 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 A1 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10013 A2 2.10717 0.00000 0.00000 0.00000 0.00000 2.10716 A3 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A4 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A5 2.06328 0.00000 0.00000 -0.00001 -0.00001 2.06326 A6 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A7 2.09394 0.00000 0.00000 -0.00002 -0.00002 2.09392 A8 2.09302 0.00000 0.00000 0.00001 0.00001 2.09302 A9 1.68863 0.00000 0.00000 -0.00002 -0.00002 1.68861 A10 2.02905 0.00000 0.00000 0.00002 0.00002 2.02907 A11 1.71108 0.00000 0.00000 0.00001 0.00001 1.71110 A12 1.65521 0.00000 0.00000 -0.00001 -0.00001 1.65520 A13 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A14 2.09301 0.00000 0.00000 0.00002 0.00002 2.09302 A15 1.68862 0.00000 0.00000 -0.00001 -0.00001 1.68861 A16 2.02909 0.00000 0.00000 -0.00002 -0.00002 2.02907 A17 1.71109 0.00000 0.00000 0.00001 0.00001 1.71110 A18 1.65521 0.00000 0.00000 -0.00001 -0.00001 1.65520 A19 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A20 1.92127 0.00000 0.00000 0.00003 0.00003 1.92130 A21 1.98200 0.00000 0.00000 0.00000 0.00000 1.98199 A22 1.85771 0.00000 0.00000 -0.00001 -0.00001 1.85771 A23 1.90377 0.00000 0.00000 0.00001 0.00001 1.90377 A24 1.91893 0.00000 0.00000 -0.00003 -0.00003 1.91890 A25 1.74433 0.00000 0.00000 -0.00005 -0.00005 1.74428 A26 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A27 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A28 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A29 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A30 1.90377 0.00000 0.00000 0.00001 0.00001 1.90377 A31 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A32 1.54673 0.00000 0.00000 -0.00002 -0.00002 1.54671 A33 1.87756 0.00000 0.00000 0.00001 0.00001 1.87757 A34 1.74577 0.00000 0.00000 -0.00005 -0.00005 1.74572 A35 2.20169 0.00000 0.00000 0.00002 0.00002 2.20170 A36 2.10327 0.00000 0.00000 0.00002 0.00002 2.10329 A37 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A38 1.82547 0.00000 0.00000 0.00005 0.00005 1.82552 A39 1.87758 0.00000 0.00000 -0.00001 -0.00001 1.87757 A40 1.54668 0.00000 0.00000 0.00004 0.00004 1.54671 A41 1.74573 0.00000 0.00000 -0.00001 -0.00001 1.74572 A42 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A43 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A44 2.10331 0.00000 0.00000 -0.00002 -0.00002 2.10329 A45 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A46 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A47 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A48 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A49 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A50 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A51 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 -2.97277 0.00000 0.00000 0.00003 0.00003 -2.97273 D3 2.97272 0.00000 0.00000 0.00002 0.00002 2.97273 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 0.01846 0.00000 0.00000 -0.00001 -0.00001 0.01845 D6 -2.72336 0.00000 0.00000 -0.00003 -0.00003 -2.72339 D7 1.82218 0.00000 0.00000 -0.00002 -0.00002 1.82216 D8 -2.95357 0.00000 0.00000 -0.00001 -0.00001 -2.95357 D9 0.58780 0.00000 0.00000 -0.00002 -0.00002 0.58778 D10 -1.14985 0.00000 0.00000 -0.00001 -0.00001 -1.14986 D11 2.95357 0.00000 0.00000 0.00000 0.00000 2.95357 D12 -0.58779 0.00000 0.00000 0.00002 0.00002 -0.58778 D13 1.14986 0.00000 0.00000 0.00000 0.00000 1.14986 D14 -0.01846 0.00000 0.00000 0.00002 0.00002 -0.01845 D15 2.72336 0.00000 0.00000 0.00003 0.00003 2.72339 D16 -1.82218 0.00000 0.00000 0.00001 0.00001 -1.82216 D17 1.54486 0.00000 0.00000 -0.00002 -0.00002 1.54484 D18 -2.72214 0.00000 0.00000 0.00000 0.00000 -2.72214 D19 -0.56218 0.00000 0.00000 -0.00002 -0.00002 -0.56220 D20 -1.21132 0.00000 0.00000 -0.00002 -0.00002 -1.21134 D21 0.80487 0.00000 0.00000 -0.00001 -0.00001 0.80486 D22 2.96483 0.00000 0.00000 -0.00003 -0.00003 2.96480 D23 -2.98165 0.00000 0.00000 -0.00003 -0.00003 -2.98168 D24 -0.96546 0.00000 0.00000 -0.00002 -0.00002 -0.96548 D25 1.19450 0.00000 0.00000 -0.00004 -0.00004 1.19446 D26 -3.05062 0.00000 0.00000 -0.00002 -0.00002 -3.05064 D27 1.00406 0.00000 0.00000 -0.00004 -0.00004 1.00402 D28 -0.94297 0.00000 0.00000 -0.00001 -0.00001 -0.94299 D29 -0.92734 0.00000 0.00000 -0.00005 -0.00005 -0.92739 D30 3.12734 0.00000 0.00000 -0.00006 -0.00006 3.12728 D31 1.18031 0.00000 0.00000 -0.00004 -0.00004 1.18027 D32 1.12181 0.00000 0.00000 -0.00003 -0.00003 1.12178 D33 -1.10669 0.00000 0.00000 -0.00004 -0.00004 -1.10674 D34 -3.05372 0.00000 0.00000 -0.00002 -0.00002 -3.05374 D35 0.56226 0.00000 0.00000 -0.00006 -0.00006 0.56220 D36 2.72222 0.00000 0.00000 -0.00008 -0.00008 2.72214 D37 -1.54477 0.00000 0.00000 -0.00007 -0.00007 -1.54484 D38 -2.96475 0.00000 0.00000 -0.00004 -0.00004 -2.96480 D39 -0.80480 0.00000 0.00000 -0.00006 -0.00006 -0.80486 D40 1.21139 0.00000 0.00000 -0.00005 -0.00005 1.21134 D41 -1.19441 0.00000 0.00000 -0.00004 -0.00004 -1.19446 D42 0.96554 0.00000 0.00000 -0.00006 -0.00006 0.96548 D43 2.98174 0.00000 0.00000 -0.00005 -0.00005 2.98168 D44 -1.00397 0.00000 0.00000 -0.00005 -0.00005 -1.00402 D45 3.05071 0.00000 0.00000 -0.00006 -0.00006 3.05064 D46 0.94304 0.00000 0.00000 -0.00005 -0.00005 0.94299 D47 -3.12722 0.00000 0.00000 -0.00006 -0.00006 -3.12728 D48 0.92746 0.00000 0.00000 -0.00007 -0.00007 0.92739 D49 -1.18021 0.00000 0.00000 -0.00006 -0.00006 -1.18027 D50 1.10677 0.00000 0.00000 -0.00004 -0.00004 1.10674 D51 -1.12173 0.00000 0.00000 -0.00005 -0.00005 -1.12178 D52 3.05379 0.00000 0.00000 -0.00004 -0.00004 3.05374 D53 0.58995 0.00000 0.00000 0.00002 0.00002 0.58997 D54 2.61731 0.00000 0.00000 0.00004 0.00004 2.61735 D55 -1.60623 0.00000 0.00000 0.00002 0.00002 -1.60620 D56 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D57 -2.16132 0.00000 0.00000 0.00007 0.00007 -2.16125 D58 2.09097 0.00000 0.00000 0.00006 0.00006 2.09103 D59 -2.09109 0.00000 0.00000 0.00005 0.00005 -2.09103 D60 2.03085 0.00000 0.00000 0.00006 0.00006 2.03091 D61 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D62 2.16117 0.00000 0.00000 0.00008 0.00008 2.16125 D63 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D64 -2.03099 0.00000 0.00000 0.00008 0.00008 -2.03091 D65 0.35139 0.00000 0.00000 -0.00001 -0.00001 0.35138 D66 1.25821 0.00000 0.00000 0.00001 0.00001 1.25822 D67 -2.43694 0.00000 0.00000 0.00008 0.00008 -2.43687 D68 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D69 1.77219 0.00000 0.00000 0.00009 0.00009 1.77228 D70 -1.86272 0.00000 0.00000 0.00006 0.00006 -1.86265 D71 -1.77233 0.00000 0.00000 0.00005 0.00005 -1.77228 D72 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D73 2.64818 0.00000 0.00000 0.00007 0.00007 2.64825 D74 1.86266 0.00000 0.00000 -0.00001 -0.00001 1.86265 D75 -2.64828 0.00000 0.00000 0.00004 0.00004 -2.64825 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.20253 0.00000 0.00000 -0.00001 -0.00001 -1.20254 D78 1.94923 0.00000 0.00000 -0.00002 -0.00002 1.94921 D79 0.44415 0.00000 0.00000 -0.00006 -0.00006 0.44409 D80 -2.68728 0.00000 0.00000 -0.00007 -0.00007 -2.68735 D81 3.12578 0.00000 0.00000 0.00000 0.00000 3.12578 D82 -0.00565 0.00000 0.00000 -0.00001 -0.00001 -0.00566 D83 1.20252 0.00000 0.00000 0.00002 0.00002 1.20254 D84 -1.94922 0.00000 0.00000 0.00001 0.00001 -1.94921 D85 -3.12579 0.00000 0.00000 0.00001 0.00001 -3.12578 D86 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D87 -0.44407 0.00000 0.00000 -0.00001 -0.00001 -0.44409 D88 2.68737 0.00000 0.00000 -0.00002 -0.00002 2.68735 D89 0.00920 0.00000 0.00000 0.00001 0.00001 0.00921 D90 -3.12435 0.00000 0.00000 0.00001 0.00001 -3.12435 D91 -0.00920 0.00000 0.00000 -0.00001 -0.00001 -0.00921 D92 3.12436 0.00000 0.00000 -0.00001 -0.00001 3.12435 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000173 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-2.085040D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3931 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1006 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3931 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1024 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4906 -DE/DX = 0.0 ! ! R8 R(5,15) 2.1624 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1024 -DE/DX = 0.0 ! ! R10 R(7,12) 1.4905 -DE/DX = 0.0 ! ! R11 R(7,17) 2.1624 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1261 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1224 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5229 -DE/DX = 0.0 ! ! R15 R(11,16) 2.232 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1224 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0929 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4085 -DE/DX = 0.0 ! ! R20 R(15,22) 1.4892 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0929 -DE/DX = 0.0 ! ! R22 R(17,23) 1.4892 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2206 -DE/DX = 0.0 ! ! R24 R(20,23) 1.2206 -DE/DX = 0.0 ! ! R25 R(21,22) 1.409 -DE/DX = 0.0 ! ! R26 R(21,23) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3288 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7318 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.2157 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.328 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.217 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.7313 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.974 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.921 -DE/DX = 0.0 ! ! A9 A(1,5,15) 96.7511 -DE/DX = 0.0 ! ! A10 A(6,5,9) 116.2562 -DE/DX = 0.0 ! ! A11 A(6,5,15) 98.0379 -DE/DX = 0.0 ! ! A12 A(9,5,15) 94.8364 -DE/DX = 0.0 ! ! A13 A(3,7,8) 119.9722 -DE/DX = 0.0 ! ! A14 A(3,7,12) 119.9206 -DE/DX = 0.0 ! ! A15 A(3,7,17) 96.7509 -DE/DX = 0.0 ! ! A16 A(8,7,12) 116.2583 -DE/DX = 0.0 ! ! A17 A(8,7,17) 98.0382 -DE/DX = 0.0 ! ! A18 A(12,7,17) 94.8366 -DE/DX = 0.0 ! ! A19 A(5,9,10) 107.4558 -DE/DX = 0.0 ! ! A20 A(5,9,11) 110.0807 -DE/DX = 0.0 ! ! A21 A(5,9,12) 113.5601 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4391 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.0779 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.9467 -DE/DX = 0.0 ! ! A25 A(9,11,16) 99.943 -DE/DX = 0.0 ! ! A26 A(7,12,9) 113.5598 -DE/DX = 0.0 ! ! A27 A(7,12,13) 110.0824 -DE/DX = 0.0 ! ! A28 A(7,12,14) 107.4562 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.9455 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.0777 -DE/DX = 0.0 ! ! A31 A(13,12,14) 106.4385 -DE/DX = 0.0 ! ! A32 A(5,15,16) 88.621 -DE/DX = 0.0 ! ! A33 A(5,15,17) 107.5763 -DE/DX = 0.0 ! ! A34 A(5,15,22) 100.0253 -DE/DX = 0.0 ! ! A35 A(16,15,17) 126.1474 -DE/DX = 0.0 ! ! A36 A(16,15,22) 120.5086 -DE/DX = 0.0 ! ! A37 A(17,15,22) 106.9988 -DE/DX = 0.0 ! ! A38 A(11,16,15) 104.5918 -DE/DX = 0.0 ! ! A39 A(7,17,15) 107.5774 -DE/DX = 0.0 ! ! A40 A(7,17,18) 88.618 -DE/DX = 0.0 ! ! A41 A(7,17,23) 100.0228 -DE/DX = 0.0 ! ! A42 A(15,17,18) 126.1482 -DE/DX = 0.0 ! ! A43 A(15,17,23) 106.9985 -DE/DX = 0.0 ! ! A44 A(18,17,23) 120.5105 -DE/DX = 0.0 ! ! A45 A(22,21,23) 107.9642 -DE/DX = 0.0 ! ! A46 A(15,22,19) 134.762 -DE/DX = 0.0 ! ! A47 A(15,22,21) 109.0177 -DE/DX = 0.0 ! ! A48 A(19,22,21) 116.2181 -DE/DX = 0.0 ! ! A49 A(17,23,20) 134.7621 -DE/DX = 0.0 ! ! A50 A(17,23,21) 109.018 -DE/DX = 0.0 ! ! A51 A(20,23,21) 116.2176 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0012 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -170.327 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 170.3242 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.0016 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 1.0578 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -156.0368 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) 104.4031 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -169.2269 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) 33.6785 -DE/DX = 0.0 ! ! D10 D(3,1,5,15) -65.8817 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 169.2272 -DE/DX = 0.0 ! ! D12 D(1,3,7,12) -33.678 -DE/DX = 0.0 ! ! D13 D(1,3,7,17) 65.8822 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -1.0579 -DE/DX = 0.0 ! ! D15 D(4,3,7,12) 156.0368 -DE/DX = 0.0 ! ! D16 D(4,3,7,17) -104.403 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) 88.5139 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) -155.9672 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) -32.2106 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -69.4035 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 46.1154 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 169.872 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -170.8358 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -55.3169 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 68.4397 -DE/DX = 0.0 ! ! D26 D(1,5,15,16) -174.7877 -DE/DX = 0.0 ! ! D27 D(1,5,15,17) 57.5283 -DE/DX = 0.0 ! ! D28 D(1,5,15,22) -54.0283 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) -53.1327 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) 179.1834 -DE/DX = 0.0 ! ! D31 D(6,5,15,22) 67.6267 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 64.2751 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -63.4089 -DE/DX = 0.0 ! ! D34 D(9,5,15,22) -174.9655 -DE/DX = 0.0 ! ! D35 D(3,7,12,9) 32.2154 -DE/DX = 0.0 ! ! D36 D(3,7,12,13) 155.9716 -DE/DX = 0.0 ! ! D37 D(3,7,12,14) -88.509 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -169.8679 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -46.1117 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) 69.4078 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -68.4348 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 55.3214 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 170.8409 -DE/DX = 0.0 ! ! D44 D(3,7,17,15) -57.5234 -DE/DX = 0.0 ! ! D45 D(3,7,17,18) 174.7928 -DE/DX = 0.0 ! ! D46 D(3,7,17,23) 54.0322 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) -179.1766 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) 53.1396 -DE/DX = 0.0 ! ! D49 D(8,7,17,23) -67.621 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 63.4134 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -64.2704 -DE/DX = 0.0 ! ! D52 D(12,7,17,23) 174.969 -DE/DX = 0.0 ! ! D53 D(5,9,11,16) 33.8018 -DE/DX = 0.0 ! ! D54 D(10,9,11,16) 149.9606 -DE/DX = 0.0 ! ! D55 D(12,9,11,16) -92.0302 -DE/DX = 0.0 ! ! D56 D(5,9,12,7) -0.0035 -DE/DX = 0.0 ! ! D57 D(5,9,12,13) -123.8342 -DE/DX = 0.0 ! ! D58 D(5,9,12,14) 119.8036 -DE/DX = 0.0 ! ! D59 D(10,9,12,7) -119.8104 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.3589 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -0.0033 -DE/DX = 0.0 ! ! D62 D(11,9,12,7) 123.826 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -0.0048 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.3669 -DE/DX = 0.0 ! ! D65 D(9,11,16,15) 20.1331 -DE/DX = 0.0 ! ! D66 D(17,15,16,11) 72.0902 -DE/DX = 0.0 ! ! D67 D(22,15,16,11) -139.6265 -DE/DX = 0.0 ! ! D68 D(5,15,17,7) -0.0027 -DE/DX = 0.0 ! ! D69 D(5,15,17,18) 101.539 -DE/DX = 0.0 ! ! D70 D(5,15,17,23) -106.7257 -DE/DX = 0.0 ! ! D71 D(16,15,17,7) -101.5473 -DE/DX = 0.0 ! ! D72 D(16,15,17,18) -0.0056 -DE/DX = 0.0 ! ! D73 D(16,15,17,23) 151.7298 -DE/DX = 0.0 ! ! D74 D(22,15,17,7) 106.7228 -DE/DX = 0.0 ! ! D75 D(22,15,17,18) -151.7355 -DE/DX = 0.0 ! ! D76 D(22,15,17,23) -0.0002 -DE/DX = 0.0 ! ! D77 D(5,15,22,19) -68.8996 -DE/DX = 0.0 ! ! D78 D(5,15,22,21) 111.6826 -DE/DX = 0.0 ! ! D79 D(16,15,22,19) 25.4477 -DE/DX = 0.0 ! ! D80 D(16,15,22,21) -153.97 -DE/DX = 0.0 ! ! D81 D(17,15,22,19) 179.0939 -DE/DX = 0.0 ! ! D82 D(17,15,22,21) -0.3239 -DE/DX = 0.0 ! ! D83 D(7,17,23,20) 68.8991 -DE/DX = 0.0 ! ! D84 D(7,17,23,21) -111.6823 -DE/DX = 0.0 ! ! D85 D(15,17,23,20) -179.0944 -DE/DX = 0.0 ! ! D86 D(15,17,23,21) 0.3242 -DE/DX = 0.0 ! ! D87 D(18,17,23,20) -25.4436 -DE/DX = 0.0 ! ! D88 D(18,17,23,21) 153.975 -DE/DX = 0.0 ! ! D89 D(23,21,22,15) 0.5269 -DE/DX = 0.0 ! ! D90 D(23,21,22,19) -179.0122 -DE/DX = 0.0 ! ! D91 D(22,21,23,17) -0.5271 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 13:54:47 2013.