Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6976. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii _QTS2_TS.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt=qst2 freq am1 geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/5=1,14=-1,18=20,26=1,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- DA_iii_QTS2_TS -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.01407 -0.75677 2.61119 H -0.78601 -1.47761 2.4395 C -0.02199 0.58984 2.67586 H -0.85985 1.28006 2.57195 C 1.43065 -1.19204 2.82635 C 1.36988 1.0775 2.93536 O 2.22179 -0.04193 3.01955 O 1.87999 2.17256 3.07875 O 1.99886 -2.26699 2.86551 C -1.29579 -0.74252 0.50233 H -2.26951 -1.24293 0.39791 C -0.14175 -1.42866 0.5221 H -0.12071 -2.5258 0.4419 C 1.17519 -0.76892 0.6974 H 1.51222 -0.95459 1.75573 H 1.93055 -1.26129 0.02729 C 1.17583 0.72672 0.42342 H 1.93134 1.2185 1.09385 H 1.51341 0.91216 -0.63474 C -0.1406 1.38752 0.5984 H -0.11864 2.48468 0.67824 C -1.29521 0.70229 0.61854 H -2.2685 1.2035 0.723 Add virtual bond connecting atoms H15 and C5 Dist= 2.08D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.0878 -0.77464 -0.82587 H -0.05681 -1.18096 -1.87017 C -0.08817 0.77486 -0.82564 H -0.05697 1.18157 -1.86978 C -1.41119 -1.14327 -0.19695 C -1.41179 1.1429 -0.19671 O -2.14664 -0.00042 0.13289 O -1.95071 2.20843 0.05323 O -1.94924 -2.20913 0.05327 C 2.34318 -0.6714 -0.66084 H 3.13383 -1.31528 -1.05486 C 1.1233 -1.28925 -0.03347 H 1.15131 -2.40699 -0.04793 C 1.02869 -0.76288 1.40563 H 0.09333 -1.15436 1.88285 H 1.89737 -1.15158 1.99458 C 1.02804 0.76254 1.40595 H 0.09205 1.15296 1.88288 H 1.89602 1.15172 1.99556 C 1.12272 1.28966 -0.03285 H 1.1503 2.40742 -0.04675 C 2.34287 0.67271 -0.66049 H 3.1332 1.3172 -1.05414 Iteration 1 RMS(Cart)= 0.07994421 RMS(Int)= 0.66679412 Iteration 2 RMS(Cart)= 0.05789201 RMS(Int)= 0.65522713 Iteration 3 RMS(Cart)= 0.04021467 RMS(Int)= 0.65373979 Iteration 4 RMS(Cart)= 0.02433310 RMS(Int)= 0.65351871 Iteration 5 RMS(Cart)= 0.02045143 RMS(Int)= 0.65347481 Iteration 6 RMS(Cart)= 0.01366223 RMS(Int)= 0.65362301 Iteration 7 RMS(Cart)= 0.00060466 RMS(Int)= 0.65371854 Iteration 8 RMS(Cart)= 0.00016947 RMS(Int)= 0.65375792 Iteration 9 RMS(Cart)= 0.00005437 RMS(Int)= 0.65377383 Iteration 10 RMS(Cart)= 0.00001856 RMS(Int)= 0.65378017 Iteration 11 RMS(Cart)= 0.00000669 RMS(Int)= 0.65378267 Iteration 12 RMS(Cart)= 0.00000250 RMS(Int)= 0.65378365 Iteration 13 RMS(Cart)= 0.00000096 RMS(Int)= 0.65378404 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.65378419 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.65378424 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.65378427 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.65378428 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.65378428 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.65378428 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.65378428 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.65378428 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.65378428 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.0608 2.0896 0.0288 0.0288 1.0000 2 2.5486 2.7091 0.1898 0.1605 0.8459 3 2.8298 2.8830 0.0127 0.0532 4.2008 4 4.1574 3.5210 -0.6273 -0.6364 1.0145 5 2.0608 2.0896 0.0288 0.0288 1.0000 6 2.8298 2.8575 0.0127 0.0276 2.1728 7 4.2113 3.5856 -0.6542 -0.6257 0.9565 8 2.6631 2.6444 -0.0102 -0.0187 1.8382 9 2.2989 2.3021 0.0032 0.0032 10 2.0781 3.4403 1.3864 1.3622 0.9826 11 2.6631 2.6625 -0.0101 -0.0006 0.0617 12 2.2989 2.3021 0.0032 0.0032 13 2.0782 2.0720 -0.0062 -0.0062 14 2.5374 2.7006 0.1528 0.1632 1.0679 15 2.7391 2.6503 -0.0996 -0.0888 0.8923 16 2.0792 2.0961 0.0169 0.0169 1.0000 17 2.8031 2.8369 0.0491 0.0338 0.6897 18 2.1280 2.0637 -0.0051 -0.0643 19 2.1229 2.1189 -0.0040 -0.0040 20 2.8734 2.8931 0.0046 0.0197 21 2.1230 2.1204 -0.0026 -0.0026 22 2.1280 2.1214 -0.0065 -0.0065 23 2.8031 2.8527 0.0491 0.0497 1.0124 24 2.0792 2.0961 0.0169 0.0169 1.0000 25 2.5375 2.6878 0.1527 0.1503 0.9841 26 2.0782 2.0720 -0.0062 -0.0062 27 2.2757 2.1500 -0.1669 -0.1257 0.7533 28 2.1230 2.0966 -0.1113 -0.0264 0.2370 29 1.1556 1.4867 0.3796 0.3311 0.8722 30 1.8845 1.8679 -0.0338 -0.0166 0.4919 31 1.9269 1.9424 -0.0072 0.0156 32 1.6857 1.8546 0.1451 0.1689 1.1643 33 2.2757 2.1765 -0.1669 -0.0992 0.5943 34 1.8845 1.8350 -0.0337 -0.0495 1.4695 35 1.8903 1.9355 0.0110 0.0452 4.0907 36 2.1230 2.0959 -0.1112 -0.0271 0.2432 37 1.2065 1.5219 0.3541 0.3154 0.8907 38 1.6654 1.8394 0.1552 0.1740 1.1210 39 1.8897 1.9024 0.0244 0.0127 0.5221 40 2.3508 2.3349 -0.0128 -0.0160 1.2488 41 1.4379 1.4630 -0.0215 0.0250 -1.1615 42 2.0426 2.0450 -0.0116 0.0023 -0.2010 43 1.4863 1.5163 0.1027 0.0300 0.2923 44 1.7594 1.7497 -0.0500 -0.0097 0.1944 45 1.8897 1.9297 0.0243 0.0400 1.6481 46 2.3508 2.3219 -0.0127 -0.0289 2.2741 47 2.0426 2.0299 -0.0116 -0.0127 1.0929 48 1.8762 1.8889 0.0187 0.0126 0.6747 49 2.1292 2.0926 -0.0204 -0.0366 1.7966 50 2.0505 2.0944 0.0752 0.0439 0.5836 51 2.1034 2.0870 -0.0549 -0.0164 0.2995 52 1.4895 1.6487 0.1860 0.1591 0.8557 53 1.9524 1.8792 -0.0131 -0.0732 5.5898 54 1.2546 1.5497 0.3210 0.2951 0.9192 55 2.1234 2.0786 -0.0788 -0.0448 0.5680 56 2.1383 2.0785 -0.1314 -0.0598 0.4550 57 2.0210 2.0490 -0.0429 0.0281 -0.6539 58 1.8791 1.8887 0.0144 0.0096 0.6666 59 1.9087 1.8678 -0.0027 -0.0410 60 2.0005 2.0189 -0.0397 0.0184 -0.4634 61 1.8620 1.8941 0.0080 0.0321 62 1.9086 1.8758 0.0093 -0.0328 63 1.9001 1.9155 0.0128 0.0155 1.2066 64 2.7608 2.1794 -0.5234 -0.5814 1.1107 65 1.9000 1.8679 0.0135 -0.0322 -2.3776 66 1.9086 1.9052 0.0086 -0.0034 67 2.0005 1.9670 -0.0397 -0.0335 0.8427 68 1.8620 1.9033 0.0080 0.0414 69 1.9086 1.8960 -0.0004 -0.0126 70 1.8792 1.9228 0.0121 0.0436 3.6015 71 1.4739 1.6854 0.2113 0.2115 1.0011 72 1.8632 1.8592 0.0315 -0.0040 -0.1269 73 1.4193 1.5754 0.2210 0.1561 0.7061 74 2.0209 1.9713 -0.0429 -0.0496 1.1584 75 2.1383 2.0787 -0.1313 -0.0596 0.4538 76 2.1234 2.1404 -0.0789 0.0169 -0.2148 77 2.1034 2.0649 -0.0549 -0.0385 0.7013 78 2.0505 2.1244 0.0752 0.0738 0.9814 79 2.1292 2.0923 -0.0204 -0.0369 1.8099 80 0.0000 0.0189 -0.0002 0.0189 81 3.1409 2.5494 -0.5485 -0.5914 1.0784 82 -1.3580 -1.7541 -0.3814 -0.3961 1.0385 83 -3.1409 -2.5264 0.5482 0.6145 1.1208 84 0.0000 0.0042 0.0000 0.0042 85 1.7844 1.9838 0.1670 0.1995 1.1946 86 1.3196 1.7374 0.4004 0.4178 1.0436 87 -1.8227 -2.0152 -0.1479 -0.1925 1.3013 88 -0.0384 -0.0355 0.0191 0.0029 0.1495 89 -3.1410 -2.5932 0.5410 0.5478 1.0126 90 0.0005 0.4991 0.5315 0.4986 0.9382 91 1.7055 2.2145 0.4425 0.5090 1.1503 92 -0.0001 -0.0261 0.0069 -0.0260 93 3.1414 3.0661 -0.0027 -0.0753 94 -1.4367 -1.5016 -0.0917 -0.0649 0.7078 95 1.9892 2.0510 0.0501 0.0618 1.2332 96 -1.1525 -1.1400 0.0405 0.0125 0.3093 97 1.2031 1.2064 -0.0207 0.0033 -0.1605 98 -0.9319 -0.9310 -0.0235 0.0009 -0.0398 99 -2.8732 -2.9984 -0.1156 -0.1252 1.0830 100 -1.0007 -0.9548 0.0128 0.0459 3.5886 101 -3.1357 -3.0922 0.0100 0.0436 4.3489 102 1.2062 1.1237 -0.0821 -0.0825 1.0054 103 -2.9552 -2.9823 -0.0198 -0.0271 1.3677 104 1.1929 1.1635 -0.0226 -0.0294 1.3045 105 -0.7483 -0.9039 -0.1147 -0.1555 1.3563 106 0.0001 0.0190 -0.0068 0.0189 107 -3.1414 -3.0577 0.0030 0.0837 108 3.1410 2.5841 -0.5408 -0.5569 1.0298 109 -0.0005 -0.4926 -0.5310 -0.4921 0.9268 110 -1.9416 -2.0272 -0.0737 -0.0856 1.1604 111 1.2000 1.1793 -0.0639 -0.0208 0.3250 112 -1.0819 -1.0335 0.0200 0.0484 2.4250 113 -3.0941 -3.0637 3.1050 0.0304 0.0098 114 1.0847 1.0496 -0.0547 -0.0351 0.6423 115 2.9817 3.0460 0.0614 0.0644 1.0479 116 0.9694 1.0158 0.0048 0.0463 117 -1.1349 -1.1541 -0.0133 -0.0192 1.4474 118 0.8550 0.9434 0.0614 0.0885 1.4400 119 -1.1573 -1.0869 0.0048 0.0704 120 3.0216 3.0265 -0.0132 0.0049 -0.3703 121 0.0002 0.0379 -0.0115 0.0378 -3.2746 122 -3.1414 -3.0636 3.1378 0.0777 0.0248 123 1.4022 1.4756 0.0015 0.0734 124 -0.3724 -0.1221 0.2413 0.2504 1.0376 125 -2.2783 -2.0333 0.2321 0.2450 1.0555 126 1.9694 2.2069 0.2314 0.2376 1.0265 127 -0.0002 -0.0360 0.0115 -0.0358 -3.1116 128 3.1414 3.0527 -3.1381 -0.0886 0.0282 129 -1.9781 -1.9638 -0.0746 0.0143 -0.1921 130 -0.0081 0.0096 -0.0019 0.0177 131 -3.1134 2.7294 2.6190 5.8428 2.2310 132 1.1645 1.0331 -0.0692 -0.1314 1.8993 133 3.1345 3.0065 -3.1380 -0.1280 0.0408 134 0.0292 -0.5569 -0.5172 -0.5861 1.1333 135 -3.0111 3.1360 -0.0588 6.1472 -104.4773 136 0.1312 0.0545 -0.0656 -0.0767 1.1694 137 0.1295 0.1393 -0.0648 0.0098 -0.1514 138 -3.0114 -2.9422 3.0700 0.0691 0.0225 139 0.5566 0.7776 0.2580 0.2210 0.8566 140 2.5733 2.8157 0.2741 0.2424 0.8844 141 -1.5710 -1.3272 0.2620 0.2438 0.9307 142 1.8124 2.4257 0.6341 0.6134 0.9673 143 -2.4541 -1.8194 0.6502 0.6348 0.9763 144 -0.3153 0.3210 0.6381 0.6362 0.9971 145 -1.2949 -1.1306 0.1237 0.1643 1.3278 146 0.7218 0.9075 0.1398 0.1857 1.3282 147 2.8606 3.0478 0.1278 0.1872 1.4649 148 -0.3821 -0.5440 -0.1107 -0.1619 1.4628 149 -2.4294 -2.5650 -0.1194 -0.1356 1.1361 150 1.8016 1.6477 -0.1446 -0.1539 1.0642 151 2.5788 2.3481 -0.2356 -0.2307 0.9789 152 -1.6762 -1.8775 -0.2128 -0.2012 0.9457 153 0.4354 0.2649 -0.2179 -0.1705 0.7825 154 0.4673 0.2364 -0.2339 -0.2309 0.9872 155 2.4954 2.2940 -0.2111 -0.2015 0.9546 156 -1.6761 -1.8469 -0.2162 -0.1708 0.7899 157 -1.5608 -1.8202 -0.2568 -0.2594 1.0102 158 0.4673 0.2373 -0.2339 -0.2300 0.9830 159 2.5789 2.3797 -0.2390 -0.1992 0.8335 160 1.0120 0.9533 0.0178 -0.0586 -3.2963 161 2.8610 2.8920 -2.9883 0.0310 -0.0104 162 -0.3147 -0.6870 -0.3229 -0.3723 1.1530 163 -1.1268 -1.1135 0.0275 0.0133 0.4846 164 0.7222 0.8251 0.1629 0.1029 0.6317 165 -2.4535 -2.7538 -0.3132 -0.3003 0.9589 166 3.1397 3.0858 -3.1302 -0.0539 0.0172 167 -1.2945 -1.2587 0.1468 0.0357 0.2433 168 1.8130 1.4455 -0.3293 -0.3675 1.1161 169 -1.3272 -1.2043 0.1505 0.1229 0.8167 170 1.8137 1.8785 0.1569 0.0648 0.4130 171 0.0286 0.5005 0.4882 0.4718 0.9664 172 -3.1137 -2.7000 0.4945 0.4137 0.8365 173 3.1342 -3.1227 0.0037 -6.2568 174 -0.0082 -0.0400 0.0100 -0.0318 -3.1771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 1.0905 1.121 estimate D2E/DX2 ! ! R2 R(1,3) 1.4336 1.3486 1.5495 estimate D2E/DX2 ! ! R3 R(1,5) 1.5256 1.4975 1.5109 estimate D2E/DX2 ! ! R4 R(1,12) 1.8632 2.2 1.5361 estimate D2E/DX2 ! ! R5 R(3,4) 1.1058 1.0905 1.121 estimate D2E/DX2 ! ! R6 R(3,6) 1.5121 1.4975 1.5109 estimate D2E/DX2 ! ! R7 R(3,20) 1.8974 2.2285 1.5362 estimate D2E/DX2 ! ! R8 R(5,7) 1.3994 1.4092 1.3985 estimate D2E/DX2 ! ! R9 R(5,9) 1.2182 1.2165 1.2199 estimate D2E/DX2 ! ! R10 R(5,15) 1.8205 1.0997 2.567 estimate D2E/DX2 ! ! R11 R(6,7) 1.4089 1.4092 1.3985 estimate D2E/DX2 ! ! R12 R(6,8) 1.2182 1.2165 1.2199 estimate D2E/DX2 ! ! R13 R(10,11) 1.0964 1.0997 1.0931 estimate D2E/DX2 ! ! R14 R(10,12) 1.4291 1.3428 1.5045 estimate D2E/DX2 ! ! R15 R(10,22) 1.4025 1.4495 1.3441 estimate D2E/DX2 ! ! R16 R(12,13) 1.1092 1.1003 1.1182 estimate D2E/DX2 ! ! R17 R(12,14) 1.5012 1.4833 1.5353 estimate D2E/DX2 ! ! R18 R(14,15) 1.0921 1.1261 1.1207 estimate D2E/DX2 ! ! R19 R(14,16) 1.1213 1.1234 1.1192 estimate D2E/DX2 ! ! R20 R(14,17) 1.531 1.5205 1.5254 estimate D2E/DX2 ! ! R21 R(17,18) 1.1221 1.1234 1.1207 estimate D2E/DX2 ! ! R22 R(17,19) 1.1226 1.1261 1.1191 estimate D2E/DX2 ! ! R23 R(17,20) 1.5096 1.4833 1.5352 estimate D2E/DX2 ! ! R24 R(20,21) 1.1092 1.1003 1.1182 estimate D2E/DX2 ! ! R25 R(20,22) 1.4223 1.3428 1.5044 estimate D2E/DX2 ! ! R26 R(22,23) 1.0964 1.0997 1.0931 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.1835 130.3873 111.2606 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.1247 121.6363 108.879 estimate D2E/DX2 ! ! A3 A(2,1,12) 85.1842 66.2129 109.7151 estimate D2E/DX2 ! ! A4 A(3,1,5) 107.0245 107.9764 104.1057 estimate D2E/DX2 ! ! A5 A(3,1,12) 111.2925 110.4011 109.5803 estimate D2E/DX2 ! ! A6 A(5,1,12) 106.2635 96.5844 113.2112 estimate D2E/DX2 ! ! A7 A(1,3,4) 124.7046 130.3873 111.2641 estimate D2E/DX2 ! ! A8 A(1,3,6) 105.1384 107.9764 104.114 estimate D2E/DX2 ! ! A9 A(1,3,20) 110.8961 108.3077 109.5732 estimate D2E/DX2 ! ! A10 A(4,3,6) 120.086 121.6363 108.8882 estimate D2E/DX2 ! ! A11 A(4,3,20) 87.1985 69.1282 109.7049 estimate D2E/DX2 ! ! A12 A(6,3,20) 105.3903 95.4193 113.2085 estimate D2E/DX2 ! ! A13 A(1,5,7) 109.0019 108.2733 111.0645 estimate D2E/DX2 ! ! A14 A(1,5,9) 133.7772 134.6932 133.2262 estimate D2E/DX2 ! ! A15 A(1,5,15) 83.8212 82.3873 79.9181 estimate D2E/DX2 ! ! A16 A(7,5,9) 117.1674 117.0335 115.7013 estimate D2E/DX2 ! ! A17 A(7,5,15) 86.8795 85.1592 96.9305 estimate D2E/DX2 ! ! A18 A(9,5,15) 100.2501 100.8067 95.0801 estimate D2E/DX2 ! ! A19 A(3,6,7) 110.5661 108.2733 111.0556 estimate D2E/DX2 ! ! A20 A(3,6,8) 133.0377 134.6932 133.2373 estimate D2E/DX2 ! ! A21 A(7,6,8) 116.3041 117.0335 115.6987 estimate D2E/DX2 ! ! A22 A(5,7,6) 108.2236 107.5006 109.6435 estimate D2E/DX2 ! ! A23 A(11,10,12) 119.8991 121.9954 119.6618 estimate D2E/DX2 ! ! A24 A(11,10,22) 120.0012 117.4859 126.1057 estimate D2E/DX2 ! ! A25 A(12,10,22) 119.5769 120.5187 114.2285 estimate D2E/DX2 ! ! A26 A(1,12,10) 94.4607 85.3421 106.6541 estimate D2E/DX2 ! ! A27 A(1,12,13) 107.6694 111.8633 110.3627 estimate D2E/DX2 ! ! A28 A(1,12,14) 88.791 71.8844 108.6693 estimate D2E/DX2 ! ! A29 A(10,12,13) 119.0972 121.6613 112.6319 estimate D2E/DX2 ! ! A30 A(10,12,14) 119.0896 122.5143 107.461 estimate D2E/DX2 ! ! A31 A(13,12,14) 117.4016 115.7943 110.8782 estimate D2E/DX2 ! ! A32 A(12,14,15) 108.2167 107.6653 109.3194 estimate D2E/DX2 ! ! A33 A(12,14,16) 107.0149 109.3617 109.0483 estimate D2E/DX2 ! ! A34 A(12,14,17) 115.673 114.618 110.0646 estimate D2E/DX2 ! ! A35 A(15,14,16) 108.5243 106.6837 107.6032 estimate D2E/DX2 ! ! A36 A(15,14,17) 107.4741 109.3531 110.4188 estimate D2E/DX2 ! ! A37 A(16,14,17) 109.7524 108.865 110.336 estimate D2E/DX2 ! ! A38 A(5,15,14) 124.8723 158.1844 98.2019 estimate D2E/DX2 ! ! A39 A(14,17,18) 107.0217 108.8647 110.415 estimate D2E/DX2 ! ! A40 A(14,17,19) 109.1588 109.3551 110.3361 estimate D2E/DX2 ! ! A41 A(14,17,20) 112.7 114.6174 110.0669 estimate D2E/DX2 ! ! A42 A(18,17,19) 109.053 106.6832 107.6021 estimate D2E/DX2 ! ! A43 A(18,17,20) 108.6355 109.3555 109.313 estimate D2E/DX2 ! ! A44 A(19,17,20) 110.1672 107.6709 109.0572 estimate D2E/DX2 ! ! A45 A(3,20,17) 96.5691 84.4496 108.6625 estimate D2E/DX2 ! ! A46 A(3,20,21) 106.5221 106.7515 110.3663 estimate D2E/DX2 ! ! A47 A(3,20,22) 90.2654 81.3226 106.6526 estimate D2E/DX2 ! ! A48 A(17,20,21) 112.9451 115.7898 110.8783 estimate D2E/DX2 ! ! A49 A(17,20,22) 119.1035 122.5176 107.4701 estimate D2E/DX2 ! ! A50 A(21,20,22) 122.6333 121.6629 112.6272 estimate D2E/DX2 ! ! A51 A(10,22,20) 118.3126 120.5176 114.2288 estimate D2E/DX2 ! ! A52 A(10,22,23) 121.717 117.4867 126.1081 estimate D2E/DX2 ! ! A53 A(20,22,23) 119.8813 121.9957 119.6591 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 1.0805 0.0 -0.0221 estimate D2E/DX2 ! ! D2 D(2,1,3,6) 146.0718 179.9582 117.1096 estimate D2E/DX2 ! ! D3 D(2,1,3,20) -100.5013 -77.8057 -121.5133 estimate D2E/DX2 ! ! D4 D(5,1,3,4) -144.7525 -179.9582 -117.1365 estimate D2E/DX2 ! ! D5 D(5,1,3,6) 0.2388 0.0 -0.0048 estimate D2E/DX2 ! ! D6 D(5,1,3,20) 113.6657 102.236 121.3723 estimate D2E/DX2 ! ! D7 D(12,1,3,4) 99.546 75.606 121.4843 estimate D2E/DX2 ! ! D8 D(12,1,3,6) -115.4627 -104.4358 -121.384 estimate D2E/DX2 ! ! D9 D(12,1,3,20) -2.0358 -2.1997 -0.0069 estimate D2E/DX2 ! ! D10 D(2,1,5,7) -148.5801 -179.9687 -117.9732 estimate D2E/DX2 ! ! D11 D(2,1,5,9) 28.5939 0.0271 60.9272 estimate D2E/DX2 ! ! D12 D(2,1,5,15) 126.8822 97.7201 148.4232 estimate D2E/DX2 ! ! D13 D(3,1,5,7) -1.4967 -0.0061 0.7823 estimate D2E/DX2 ! ! D14 D(3,1,5,9) 175.6773 179.9897 179.6828 estimate D2E/DX2 ! ! D15 D(3,1,5,15) -86.0344 -82.3172 -92.8213 estimate D2E/DX2 ! ! D16 D(12,1,5,7) 117.5111 113.9707 119.7122 estimate D2E/DX2 ! ! D17 D(12,1,5,9) -65.3149 -66.0335 -61.3873 estimate D2E/DX2 ! ! D18 D(2,1,12,10) 69.1215 68.9314 66.5625 estimate D2E/DX2 ! ! D19 D(2,1,12,13) -53.3426 -53.3961 -56.0842 estimate D2E/DX2 ! ! D20 D(2,1,12,14) -171.7929 -164.622 -177.8643 estimate D2E/DX2 ! ! D21 D(3,1,12,10) -54.704 -57.3362 -55.8692 estimate D2E/DX2 ! ! D22 D(3,1,12,13) -177.1681 -179.6637 -178.516 estimate D2E/DX2 ! ! D23 D(3,1,12,14) 64.3816 69.1104 59.704 estimate D2E/DX2 ! ! D24 D(5,1,12,10) -170.8733 -169.3232 -171.5899 estimate D2E/DX2 ! ! D25 D(5,1,12,13) 66.6626 68.3493 65.7633 estimate D2E/DX2 ! ! D26 D(5,1,12,14) -51.7877 -42.8766 -56.0168 estimate D2E/DX2 ! ! D27 D(1,3,6,7) 1.0881 0.0061 -0.7738 estimate D2E/DX2 ! ! D28 D(1,3,6,8) -175.1942 -179.9897 -179.6409 estimate D2E/DX2 ! ! D29 D(4,3,6,7) 148.0583 179.9687 117.9945 estimate D2E/DX2 ! ! D30 D(4,3,6,8) -28.2239 -0.0271 -60.8726 estimate D2E/DX2 ! ! D31 D(20,3,6,7) -116.1513 -111.248 -119.699 estimate D2E/DX2 ! ! D32 D(20,3,6,8) 67.5664 68.7562 61.4339 estimate D2E/DX2 ! ! D33 D(1,3,20,17) -59.2132 -61.9868 -59.6993 estimate D2E/DX2 ! ! D34 D(1,3,20,21) -175.5397 -177.2795 178.5227 estimate D2E/DX2 ! ! D35 D(1,3,20,22) 60.1368 62.1503 55.8803 estimate D2E/DX2 ! ! D36 D(4,3,20,17) 174.5251 170.837 177.8758 estimate D2E/DX2 ! ! D37 D(4,3,20,21) 58.1986 55.5443 56.0978 estimate D2E/DX2 ! ! D38 D(4,3,20,22) -66.1249 -65.0259 -66.5445 estimate D2E/DX2 ! ! D39 D(6,3,20,17) 54.0544 48.9862 56.0255 estimate D2E/DX2 ! ! D40 D(6,3,20,21) -62.2721 -66.3065 -65.7525 estimate D2E/DX2 ! ! D41 D(6,3,20,22) 173.4044 173.1233 171.6052 estimate D2E/DX2 ! ! D42 D(1,5,7,6) 2.1733 0.0098 -1.3117 estimate D2E/DX2 ! ! D43 D(9,5,7,6) -175.5336 -179.9869 179.5775 estimate D2E/DX2 ! ! D44 D(15,5,7,6) 84.5431 80.3396 80.5158 estimate D2E/DX2 ! ! D45 D(1,5,15,14) -6.9937 -21.3394 6.3119 estimate D2E/DX2 ! ! D46 D(7,5,15,14) -116.4988 -130.5348 -103.9389 estimate D2E/DX2 ! ! D47 D(9,5,15,14) 126.4473 112.8365 139.3559 estimate D2E/DX2 ! ! D48 D(3,6,7,5) -2.0601 -0.0098 1.3081 estimate D2E/DX2 ! ! D49 D(8,6,7,5) 174.9095 179.9869 -179.6078 estimate D2E/DX2 ! ! D50 D(11,10,12,1) -112.5162 -113.3377 -121.8918 estimate D2E/DX2 ! ! D51 D(11,10,12,13) 0.5524 -0.4631 -0.6793 estimate D2E/DX2 ! ! D52 D(11,10,12,14) 156.3846 -178.3838 121.7261 estimate D2E/DX2 ! ! D53 D(22,10,12,1) 59.1919 66.7204 58.7927 estimate D2E/DX2 ! ! D54 D(22,10,12,13) 172.2606 179.595 -179.9948 estimate D2E/DX2 ! ! D55 D(22,10,12,14) -31.9073 1.6743 -57.5894 estimate D2E/DX2 ! ! D56 D(11,10,22,20) 179.6824 -172.5234 -179.2656 estimate D2E/DX2 ! ! D57 D(11,10,22,23) 3.1212 7.5171 -0.0012 estimate D2E/DX2 ! ! D58 D(12,10,22,20) 7.9829 7.4211 -0.0019 estimate D2E/DX2 ! ! D59 D(12,10,22,23) -168.5784 -172.5384 179.2626 estimate D2E/DX2 ! ! D60 D(1,12,14,15) 44.5509 31.8908 61.4512 estimate D2E/DX2 ! ! D61 D(1,12,14,16) 161.3262 147.439 178.8433 estimate D2E/DX2 ! ! D62 D(1,12,14,17) -76.0422 -90.0128 -59.9906 estimate D2E/DX2 ! ! D63 D(10,12,14,15) 138.9832 103.8401 176.5009 estimate D2E/DX2 ! ! D64 D(10,12,14,16) -104.2416 -140.6117 -66.1071 estimate D2E/DX2 ! ! D65 D(10,12,14,17) 18.39 -18.0635 55.0591 estimate D2E/DX2 ! ! D66 D(13,12,14,15) -64.7797 -74.1943 -60.0138 estimate D2E/DX2 ! ! D67 D(13,12,14,16) 51.9956 41.3539 57.3783 estimate D2E/DX2 ! ! D68 D(13,12,14,17) 174.6271 163.9021 178.5444 estimate D2E/DX2 ! ! D69 D(12,14,15,5) -31.1691 -21.8933 -34.5752 estimate D2E/DX2 ! ! D70 D(16,14,15,5) -146.9649 -139.195 -152.8734 estimate D2E/DX2 ! ! D71 D(17,14,15,5) 94.4055 103.2221 86.6521 estimate D2E/DX2 ! ! D72 D(12,14,17,18) 134.538 147.7535 120.7537 estimate D2E/DX2 ! ! D73 D(12,14,17,19) -107.5716 -96.042 -120.4258 estimate D2E/DX2 ! ! D74 D(12,14,17,20) 15.177 24.9458 -0.0208 estimate D2E/DX2 ! ! D75 D(15,14,17,18) 13.5437 26.7741 -0.0298 estimate D2E/DX2 ! ! D76 D(15,14,17,19) 131.434 142.9786 118.7907 estimate D2E/DX2 ! ! D77 D(15,14,17,20) -105.8173 -96.0336 -120.8043 estimate D2E/DX2 ! ! D78 D(16,14,17,18) -104.2923 -89.43 -118.8539 estimate D2E/DX2 ! ! D79 D(16,14,17,19) 13.5981 26.7745 -0.0334 estimate D2E/DX2 ! ! D80 D(16,14,17,20) 136.3468 147.7623 120.3716 estimate D2E/DX2 ! ! D81 D(14,17,20,3) 54.6213 57.9812 60.0197 estimate D2E/DX2 ! ! D82 D(14,17,20,21) 165.6976 163.9227 -178.5152 estimate D2E/DX2 ! ! D83 D(14,17,20,22) -39.3606 -18.031 -55.0296 estimate D2E/DX2 ! ! D84 D(18,17,20,3) -63.799 -64.5614 -61.4147 estimate D2E/DX2 ! ! D85 D(18,17,20,21) 47.2772 41.3802 60.0503 estimate D2E/DX2 ! ! D86 D(18,17,20,22) -157.7809 -140.5736 -176.464 estimate D2E/DX2 ! ! D87 D(19,17,20,3) 176.8036 179.8911 -178.8069 estimate D2E/DX2 ! ! D88 D(19,17,20,21) -72.1201 -74.1673 -57.3418 estimate D2E/DX2 ! ! D89 D(19,17,20,22) 82.8217 103.8789 66.1438 estimate D2E/DX2 ! ! D90 D(3,20,22,10) -68.9985 -76.0419 -58.793 estimate D2E/DX2 ! ! D91 D(3,20,22,23) 107.6279 103.9157 121.8908 estimate D2E/DX2 ! ! D92 D(17,20,22,10) 28.6741 1.6407 57.5849 estimate D2E/DX2 ! ! D93 D(17,20,22,23) -154.6995 -178.4017 -121.7313 estimate D2E/DX2 ! ! D94 D(21,20,22,10) -178.9157 179.5738 179.9938 estimate D2E/DX2 ! ! D95 D(21,20,22,23) -2.2893 -0.4686 0.6776 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029677 -0.786414 2.484561 2 1 0 -0.855595 -1.421890 2.672029 3 6 0 -0.011069 0.646154 2.520194 4 1 0 -0.911534 1.244793 2.751451 5 6 0 1.399268 -1.207486 3.008478 6 6 0 1.337608 1.066268 3.059679 7 8 0 2.145202 -0.061572 3.306267 8 8 0 1.811922 2.146598 3.363002 9 8 0 1.916598 -2.284838 3.244543 10 6 0 -1.288272 -0.722880 0.438325 11 1 0 -2.215699 -1.282228 0.267446 12 6 0 -0.078766 -1.423101 0.736862 13 1 0 -0.094269 -2.531276 0.782600 14 6 0 1.237707 -0.761873 0.448060 15 1 0 1.915022 -0.972603 1.278410 16 1 0 1.649540 -1.241383 -0.478096 17 6 0 1.191147 0.757635 0.267055 18 1 0 2.042169 1.185317 0.860253 19 1 0 1.340353 1.004166 -0.817942 20 6 0 -0.097811 1.364552 0.766198 21 1 0 -0.043375 2.467204 0.873888 22 6 0 -1.320981 0.675701 0.537424 23 1 0 -2.263586 1.234426 0.498711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105749 0.000000 3 C 1.433591 2.238992 0.000000 4 H 2.254531 2.668451 1.105751 0.000000 5 C 1.525637 2.289885 2.379801 3.379280 0.000000 6 C 2.339631 3.339363 1.512108 2.277173 2.275165 7 O 2.382444 3.355221 2.401727 3.370169 1.399362 8 O 3.542685 4.508569 2.506981 2.933336 3.397918 9 O 2.526522 2.959308 3.582080 4.549699 1.218214 10 C 2.434771 2.380180 2.799943 3.060102 3.750120 11 H 3.194236 2.766117 3.695122 3.775839 4.537271 12 C 1.863219 2.085267 2.732522 3.445247 2.718698 13 H 2.440610 2.319547 3.622460 4.336242 2.989583 14 C 2.367969 3.124672 2.799237 3.735178 2.603923 15 H 2.245883 3.133744 2.805749 3.882797 1.820524 16 H 3.407094 4.028842 3.912820 4.813537 3.495709 17 C 2.941162 3.837106 2.556245 3.291020 3.379411 18 H 3.252111 4.298499 2.694789 3.507781 3.279283 19 H 3.978766 4.784123 3.619070 4.227229 4.419996 20 C 2.756027 3.459868 1.897399 2.148888 3.726184 21 H 3.631204 4.360970 2.455115 2.402755 4.487877 22 C 2.784493 3.028698 2.376577 2.322376 4.129438 23 H 3.645059 3.709685 3.083227 2.627355 5.067383 6 7 8 9 10 6 C 0.000000 7 O 1.408913 0.000000 8 O 1.218233 2.233900 0.000000 9 O 3.405777 2.235841 4.434255 0.000000 10 C 4.119198 4.522296 5.137981 4.537153 0.000000 11 H 5.092935 5.453613 6.128707 5.190781 1.096444 12 C 3.687622 3.660825 4.818098 3.318514 1.429104 13 H 4.491958 4.181335 5.672261 3.188335 2.194189 14 C 3.189457 3.079500 4.157622 3.255861 2.526299 15 H 2.768270 2.234986 3.753074 2.363819 3.321024 16 H 4.235375 3.994876 5.124336 3.875326 3.120803 17 C 2.813442 3.289093 3.449561 4.318374 2.892884 18 H 2.312586 2.747423 2.690879 4.212194 3.861487 19 H 3.878119 4.335052 4.359797 5.258649 3.386823 20 C 2.722032 3.676532 3.316937 4.849545 2.425298 21 H 2.940650 4.135341 3.120995 5.660689 3.451974 22 C 3.685432 4.497164 4.467943 5.155114 1.402469 23 H 4.422153 5.385109 5.064187 6.115452 2.187678 11 12 13 14 15 11 H 0.000000 12 C 2.192413 0.000000 13 H 2.515148 1.109227 0.000000 14 C 3.497057 1.501243 2.239836 0.000000 15 H 4.263891 2.114572 2.590858 1.092082 0.000000 16 H 3.936695 2.120421 2.508795 1.121293 1.796674 17 C 3.970849 2.566906 3.568616 1.530959 2.130858 18 H 4.956777 3.364140 4.287594 2.146768 2.201735 19 H 4.364765 3.212933 4.137539 2.175360 2.938120 20 C 3.426317 2.787872 3.895864 2.531108 3.126684 21 H 4.375500 3.892878 4.999573 3.499920 3.978847 22 C 2.169538 2.447006 3.442330 2.936237 3.706437 23 H 2.527712 3.448566 4.355117 4.030736 4.789538 16 17 18 19 20 16 H 0.000000 17 C 2.182073 0.000000 18 H 2.798965 1.122067 0.000000 19 H 2.292069 1.122612 1.828032 0.000000 20 C 3.375262 1.509604 2.149532 2.169722 0.000000 21 H 4.295048 2.194292 2.448043 2.630109 1.109235 22 C 3.678380 2.527963 3.416827 3.004597 1.422321 23 H 4.732477 3.495164 4.321187 3.843823 2.186107 21 22 23 21 H 0.000000 22 C 2.225976 0.000000 23 H 2.567067 1.096439 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 -0.094206 -0.712955 -0.913661 2 1 0 0.322726 -1.344307 -1.720037 3 6 0 -0.034759 0.719327 -0.928392 4 1 0 0.410425 1.322619 -1.741124 5 6 0 -1.408213 -1.098585 -0.241171 6 6 0 -1.311828 1.174470 -0.258758 7 8 0 -2.076274 0.065545 0.154696 8 8 0 -1.807596 2.271561 -0.072487 9 8 0 -1.971210 -2.159537 -0.037550 10 6 0 2.313392 -0.759047 -0.553857 11 1 0 3.030209 -1.332294 -1.153649 12 6 0 1.262562 -1.435647 0.139184 13 1 0 1.192582 -2.540304 0.066927 14 6 0 0.638322 -0.780694 1.337137 15 1 0 -0.440317 -0.945760 1.293147 16 1 0 1.041875 -1.302480 2.243881 17 6 0 0.867783 0.727713 1.463205 18 1 0 -0.121027 1.189746 1.723617 19 1 0 1.593831 0.921499 2.297207 20 6 0 1.368522 1.349879 0.182160 21 1 0 1.297450 2.456835 0.182408 22 6 0 2.318500 0.642468 -0.605309 23 1 0 2.992433 1.192321 -1.272883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2658435 0.9370324 0.6885096 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 476.9165279864 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) = -0.309104482392E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9993 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.58406 -1.46323 -1.45065 -1.37227 -1.20740 Alpha occ. eigenvalues -- -1.20018 -1.19168 -0.96041 -0.89414 -0.88218 Alpha occ. eigenvalues -- -0.83653 -0.80782 -0.68259 -0.67727 -0.66248 Alpha occ. eigenvalues -- -0.65414 -0.63122 -0.59297 -0.57683 -0.56794 Alpha occ. eigenvalues -- -0.56288 -0.54956 -0.54348 -0.53386 -0.51815 Alpha occ. eigenvalues -- -0.48080 -0.47394 -0.45848 -0.45305 -0.45117 Alpha occ. eigenvalues -- -0.43360 -0.42579 -0.36880 -0.36158 Alpha virt. eigenvalues -- -0.01939 0.00271 0.02131 0.05384 0.06200 Alpha virt. eigenvalues -- 0.07725 0.08925 0.10242 0.11089 0.11514 Alpha virt. eigenvalues -- 0.12181 0.12312 0.12838 0.13153 0.13868 Alpha virt. eigenvalues -- 0.14218 0.14416 0.14805 0.15389 0.15415 Alpha virt. eigenvalues -- 0.15981 0.16133 0.17044 0.17870 0.18686 Alpha virt. eigenvalues -- 0.19247 0.22396 0.22646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.215256 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.838551 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.203922 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.834170 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.670778 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.680670 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.255894 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.262142 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.264346 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.168023 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860487 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.049598 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.855953 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.156657 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.905176 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.906033 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.157484 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895801 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.898187 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.046290 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.858772 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.158698 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857111 Mulliken charges: 1 1 C -0.215256 2 H 0.161449 3 C -0.203922 4 H 0.165830 5 C 0.329222 6 C 0.319330 7 O -0.255894 8 O -0.262142 9 O -0.264346 10 C -0.168023 11 H 0.139513 12 C -0.049598 13 H 0.144047 14 C -0.156657 15 H 0.094824 16 H 0.093967 17 C -0.157484 18 H 0.104199 19 H 0.101813 20 C -0.046290 21 H 0.141228 22 C -0.158698 23 H 0.142889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053807 3 C -0.038092 5 C 0.329222 6 C 0.319330 7 O -0.255894 8 O -0.262142 9 O -0.264346 10 C -0.028509 12 C 0.094449 14 C 0.032133 17 C 0.048527 20 C 0.094938 22 C -0.015809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3918 Y= -0.0583 Z= -1.1695 Tot= 5.5175 N-N= 4.769165279864D+02 E-N=-8.555604380840D+02 KE=-4.731219368510D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012409950 -0.065686319 -0.013666540 2 1 0.001961780 0.004114905 0.028177855 3 6 0.015813268 0.057158834 -0.021528613 4 1 0.003541967 -0.006159049 0.023845875 5 6 -0.029129177 0.004442572 0.015062682 6 6 -0.016297434 -0.001962998 0.009086849 7 8 -0.001684168 0.006900929 0.002109540 8 8 0.003950185 0.002808508 -0.001413409 9 8 0.002357724 -0.004109777 0.001811541 10 6 -0.019684047 0.051953388 -0.014642006 11 1 -0.000556843 -0.001112616 -0.000437400 12 6 0.018162558 0.034014020 0.048069301 13 1 0.001735138 0.004714692 -0.002269760 14 6 -0.004936914 0.002129819 -0.057197414 15 1 0.027870317 -0.008040503 -0.005887434 16 1 0.004522743 0.002015227 -0.002557772 17 6 -0.009775592 -0.007042315 -0.010902882 18 1 0.002499560 0.004506062 -0.004862323 19 1 -0.000240787 0.001503551 0.001709897 20 6 0.035045526 -0.024588069 0.045787957 21 1 -0.005815980 -0.003930777 -0.000889844 22 6 -0.015943944 -0.052793760 -0.037368472 23 1 -0.000985931 -0.000836324 -0.002037630 ------------------------------------------------------------------- Cartesian Forces: Max 0.065686319 RMS 0.021435433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051591852 RMS 0.008135430 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00774 0.00841 0.01210 0.01637 0.01870 Eigenvalues --- 0.01932 0.02145 0.02271 0.02590 0.03105 Eigenvalues --- 0.03169 0.03486 0.03626 0.03884 0.04110 Eigenvalues --- 0.04399 0.04951 0.05167 0.05248 0.06266 Eigenvalues --- 0.06527 0.06632 0.06718 0.07113 0.07452 Eigenvalues --- 0.08310 0.08462 0.09498 0.09805 0.10519 Eigenvalues --- 0.11456 0.11523 0.13892 0.14666 0.15807 Eigenvalues --- 0.15962 0.17370 0.18805 0.19681 0.24822 Eigenvalues --- 0.24953 0.25142 0.27356 0.29178 0.29745 Eigenvalues --- 0.31166 0.31300 0.31355 0.31433 0.32547 Eigenvalues --- 0.32680 0.32682 0.33050 0.33054 0.34078 Eigenvalues --- 0.34079 0.37085 0.39068 0.41385 0.43145 Eigenvalues --- 0.43610 0.96170 0.961791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D30 D32 D28 D49 D46 1 0.40459 0.38967 0.37640 -0.33510 0.14706 D47 D45 D69 D71 D70 1 0.14314 0.13904 -0.13881 -0.13695 -0.12818 QST in optimization variable space. Eigenvectors 1 and 18 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00918 0.00918 0.05635 0.05167 2 R2 0.06403 0.06403 0.00264 0.00841 3 R3 0.00265 0.00265 -0.00524 0.01210 4 R4 -0.19954 -0.19954 0.00097 0.01637 5 R5 0.00918 0.00918 -0.00237 0.01870 6 R6 0.00364 0.00364 0.00174 0.01932 7 R7 -0.20822 -0.20822 -0.00084 0.02145 8 R8 -0.00404 -0.00404 -0.00009 0.02271 9 R9 0.00102 0.00102 -0.00887 0.02590 10 R10 0.44132 0.44132 0.00482 0.03105 11 R11 -0.00503 -0.00503 -0.00107 0.03169 12 R12 0.00103 0.00103 -0.00126 0.03486 13 R13 -0.00199 -0.00199 0.00281 0.03626 14 R14 0.04720 0.04720 0.00315 0.03884 15 R15 -0.03369 -0.03369 0.00262 0.04110 16 R16 0.00539 0.00539 -0.00130 0.04399 17 R17 0.01812 0.01812 0.00398 0.04951 18 R18 0.00040 0.00040 -0.00224 0.00774 19 R19 -0.00128 -0.00128 -0.00491 0.05248 20 R20 0.00226 0.00226 0.00257 0.06266 21 R21 -0.00083 -0.00083 -0.00212 0.06527 22 R22 -0.00209 -0.00209 -0.00195 0.06632 23 R23 0.01564 0.01564 0.00216 0.06718 24 R24 0.00539 0.00539 -0.00403 0.07113 25 R25 0.04783 0.04783 -0.00396 0.07452 26 R26 -0.00199 -0.00199 -0.00181 0.08310 27 A1 -0.05430 -0.05430 -0.00894 0.08462 28 A2 -0.03770 -0.03770 0.01375 0.09498 29 A3 0.12053 0.12053 -0.00073 0.09805 30 A4 -0.01118 -0.01118 0.00348 0.10519 31 A5 -0.00289 -0.00289 0.00847 0.11456 32 A6 0.04480 0.04480 -0.00291 0.11523 33 A7 -0.05663 -0.05663 -0.00059 0.13892 34 A8 -0.01165 -0.01165 0.00130 0.14666 35 A9 0.00597 0.00597 0.00016 0.15807 36 A10 -0.03775 -0.03775 0.00168 0.15962 37 A11 0.11083 0.11083 0.00130 0.17370 38 A12 0.04699 0.04699 -0.00039 0.18805 39 A13 0.00786 0.00786 0.00349 0.19681 40 A14 -0.00269 -0.00269 0.00026 0.24822 41 A15 -0.00884 -0.00884 0.00166 0.24953 42 A16 -0.00530 -0.00530 -0.00321 0.25142 43 A17 0.03597 0.03597 0.00557 0.27356 44 A18 -0.01591 -0.01591 0.01560 0.29178 45 A19 0.00851 0.00851 -0.00642 0.29745 46 A20 -0.00459 -0.00459 -0.01279 0.31166 47 A21 -0.00411 -0.00411 -0.00041 0.31300 48 A22 0.00654 0.00654 0.00060 0.31355 49 A23 -0.00590 -0.00590 0.00156 0.31433 50 A24 0.02349 0.02349 0.01097 0.32547 51 A25 -0.01772 -0.01772 -0.00381 0.32680 52 A26 0.05642 0.05642 -0.00127 0.32682 53 A27 -0.00655 -0.00655 -0.00081 0.33050 54 A28 0.09956 0.09956 0.00072 0.33054 55 A29 -0.01979 -0.01979 0.00067 0.34078 56 A30 -0.03687 -0.03687 0.00020 0.34079 57 A31 -0.00601 -0.00601 -0.00044 0.37085 58 A32 0.00395 0.00395 0.00057 0.39068 59 A33 0.00012 0.00012 0.00955 0.41385 60 A34 -0.01260 -0.01260 -0.02635 0.43145 61 A35 0.00117 0.00117 0.00049 0.43610 62 A36 0.00428 0.00428 0.00183 0.96170 63 A37 0.00371 0.00371 0.00244 0.96179 64 A38 -0.16104 -0.16104 0.000001000.00000 65 A39 0.00101 0.00101 0.000001000.00000 66 A40 0.00550 0.00550 0.000001000.00000 67 A41 -0.01305 -0.01305 0.000001000.00000 68 A42 0.00310 0.00310 0.000001000.00000 69 A43 0.00188 0.00188 0.000001000.00000 70 A44 0.00192 0.00192 0.000001000.00000 71 A45 0.06564 0.06564 0.000001000.00000 72 A46 0.00891 0.00891 0.000001000.00000 73 A47 0.06635 0.06635 0.000001000.00000 74 A48 -0.00825 -0.00825 0.000001000.00000 75 A49 -0.03652 -0.03652 0.000001000.00000 76 A50 -0.02031 -0.02031 0.000001000.00000 77 A51 -0.01745 -0.01745 0.000001000.00000 78 A52 0.02424 0.02424 0.000001000.00000 79 A53 -0.00673 -0.00673 0.000001000.00000 80 D1 0.00059 0.00059 0.000001000.00000 81 D2 -0.17241 -0.17241 0.000001000.00000 82 D3 -0.12112 -0.12112 0.000001000.00000 83 D4 0.17312 0.17312 0.000001000.00000 84 D5 0.00012 0.00012 0.000001000.00000 85 D6 0.05141 0.05141 0.000001000.00000 86 D7 0.12755 0.12755 0.000001000.00000 87 D8 -0.04544 -0.04544 0.000001000.00000 88 D9 0.00585 0.00585 0.000001000.00000 89 D10 0.17453 0.17453 0.000001000.00000 90 D11 0.17096 0.17096 0.000001000.00000 91 D12 0.14041 0.14041 0.000001000.00000 92 D13 0.00116 0.00116 0.000001000.00000 93 D14 -0.00241 -0.00241 0.000001000.00000 94 D15 -0.03296 -0.03296 0.000001000.00000 95 D16 0.01512 0.01512 0.000001000.00000 96 D17 0.01154 0.01154 0.000001000.00000 97 D18 -0.00689 -0.00689 0.000001000.00000 98 D19 -0.00748 -0.00748 0.000001000.00000 99 D20 -0.03507 -0.03507 0.000001000.00000 100 D21 0.00275 0.00275 0.000001000.00000 101 D22 0.00216 0.00216 0.000001000.00000 102 D23 -0.02544 -0.02544 0.000001000.00000 103 D24 -0.00832 -0.00832 0.000001000.00000 104 D25 -0.00891 -0.00891 0.000001000.00000 105 D26 -0.03650 -0.03650 0.000001000.00000 106 D27 -0.00139 -0.00139 0.000001000.00000 107 D28 0.00239 0.00239 0.000001000.00000 108 D29 -0.17325 -0.17325 0.000001000.00000 109 D30 -0.16947 -0.16947 0.000001000.00000 110 D31 -0.02386 -0.02386 0.000001000.00000 111 D32 -0.02008 -0.02008 0.000001000.00000 112 D33 0.00708 0.00708 0.000001000.00000 113 D34 -0.01194 -0.01194 0.000001000.00000 114 D35 -0.01623 -0.01623 0.000001000.00000 115 D36 0.01914 0.01914 0.000001000.00000 116 D37 0.00013 0.00013 0.000001000.00000 117 D38 -0.00417 -0.00417 0.000001000.00000 118 D39 0.02135 0.02135 0.000001000.00000 119 D40 0.00234 0.00234 0.000001000.00000 120 D41 -0.00196 -0.00196 0.000001000.00000 121 D42 -0.00172 -0.00172 0.000001000.00000 122 D43 0.00118 0.00118 0.000001000.00000 123 D44 0.00086 0.00086 0.000001000.00000 124 D45 0.07512 0.07512 0.000001000.00000 125 D46 0.07116 0.07116 0.000001000.00000 126 D47 0.07074 0.07074 0.000001000.00000 127 D48 0.00190 0.00190 0.000001000.00000 128 D49 -0.00130 -0.00130 0.000001000.00000 129 D50 -0.02421 -0.02421 0.000001000.00000 130 D51 -0.00237 -0.00237 0.000001000.00000 131 D52 -0.16669 -0.16669 0.000001000.00000 132 D53 -0.02324 -0.02324 0.000001000.00000 133 D54 -0.00140 -0.00140 0.000001000.00000 134 D55 -0.16573 -0.16573 0.000001000.00000 135 D56 -0.02260 -0.02260 0.000001000.00000 136 D57 -0.02349 -0.02349 0.000001000.00000 137 D58 -0.02109 -0.02109 0.000001000.00000 138 D59 -0.02199 -0.02199 0.000001000.00000 139 D60 0.08474 0.08474 0.000001000.00000 140 D61 0.08818 0.08818 0.000001000.00000 141 D62 0.08463 0.08463 0.000001000.00000 142 D63 0.20390 0.20390 0.000001000.00000 143 D64 0.20734 0.20734 0.000001000.00000 144 D65 0.20379 0.20379 0.000001000.00000 145 D66 0.03920 0.03920 0.000001000.00000 146 D67 0.04264 0.04264 0.000001000.00000 147 D68 0.03908 0.03908 0.000001000.00000 148 D69 -0.03575 -0.03575 0.000001000.00000 149 D70 -0.03861 -0.03861 0.000001000.00000 150 D71 -0.04601 -0.04601 0.000001000.00000 151 D72 -0.07650 -0.07650 0.000001000.00000 152 D73 -0.06935 -0.06935 0.000001000.00000 153 D74 -0.07182 -0.07182 0.000001000.00000 154 D75 -0.07653 -0.07653 0.000001000.00000 155 D76 -0.06938 -0.06938 0.000001000.00000 156 D77 -0.07185 -0.07185 0.000001000.00000 157 D78 -0.08240 -0.08240 0.000001000.00000 158 D79 -0.07525 -0.07525 0.000001000.00000 159 D80 -0.07772 -0.07772 0.000001000.00000 160 D81 0.00237 0.00237 0.000001000.00000 161 D82 0.04270 0.04270 0.000001000.00000 162 D83 -0.10578 -0.10578 0.000001000.00000 163 D84 0.00783 0.00783 0.000001000.00000 164 D85 0.04817 0.04817 0.000001000.00000 165 D86 -0.10031 -0.10031 0.000001000.00000 166 D87 0.00176 0.00176 0.000001000.00000 167 D88 0.04209 0.04209 0.000001000.00000 168 D89 -0.10639 -0.10639 0.000001000.00000 169 D90 0.04651 0.04651 0.000001000.00000 170 D91 0.04850 0.04850 0.000001000.00000 171 D92 0.15622 0.15622 0.000001000.00000 172 D93 0.15821 0.15821 0.000001000.00000 173 D94 -0.00477 -0.00477 0.000001000.00000 174 D95 -0.00278 -0.00278 0.000001000.00000 RFO step: Lambda0=8.782693186D-02 Lambda=-1.34780017D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.315 Iteration 1 RMS(Cart)= 0.02723652 RMS(Int)= 0.00135966 Iteration 2 RMS(Cart)= 0.00112796 RMS(Int)= 0.00056378 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00056377 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08956 0.00084 0.00000 -0.00431 -0.00431 2.08525 R2 2.70909 0.02679 0.00000 -0.01847 -0.01809 2.69100 R3 2.88304 -0.01457 0.00000 -0.00926 -0.00998 2.87305 R4 3.52097 0.00066 0.00000 0.11466 0.11488 3.63585 R5 2.08957 -0.00123 0.00000 -0.00526 -0.00526 2.08430 R6 2.85747 -0.01099 0.00000 -0.00805 -0.00825 2.84922 R7 3.58556 -0.00030 0.00000 0.11632 0.11552 3.70108 R8 2.64441 0.00978 0.00000 0.00465 0.00424 2.64865 R9 2.30209 0.00499 0.00000 0.00030 0.00030 2.30239 R10 3.44029 0.03050 0.00000 -0.20145 -0.20099 3.23931 R11 2.66246 0.00246 0.00000 0.00140 0.00049 2.66295 R12 2.30213 0.00368 0.00000 0.00008 0.00008 2.30221 R13 2.07198 0.00111 0.00000 0.00151 0.00151 2.07349 R14 2.70061 0.01905 0.00000 -0.01797 -0.01805 2.68256 R15 2.65028 -0.05159 0.00000 -0.00279 -0.00278 2.64750 R16 2.09614 -0.00483 0.00000 -0.00500 -0.00500 2.09114 R17 2.83694 0.00405 0.00000 -0.00531 -0.00509 2.83185 R18 2.06374 0.02414 0.00000 0.01144 0.01267 2.07640 R19 2.11894 0.00291 0.00000 0.00205 0.00205 2.12099 R20 2.89309 -0.01236 0.00000 -0.00687 -0.00636 2.88674 R21 2.12040 0.00104 0.00000 0.00093 0.00093 2.12133 R22 2.12143 -0.00135 0.00000 0.00042 0.00042 2.12184 R23 2.85274 -0.00090 0.00000 -0.00744 -0.00707 2.84567 R24 2.09615 -0.00428 0.00000 -0.00474 -0.00474 2.09141 R25 2.68780 0.02363 0.00000 -0.01712 -0.01702 2.67078 R26 2.07197 0.00049 0.00000 0.00124 0.00124 2.07320 A1 2.14996 0.00073 0.00000 0.03436 0.03284 2.18279 A2 2.09657 -0.00204 0.00000 0.01691 0.01501 2.11158 A3 1.48674 0.01149 0.00000 -0.04705 -0.04582 1.44092 A4 1.86793 -0.00317 0.00000 0.00048 -0.00013 1.86780 A5 1.94242 -0.00829 0.00000 -0.00788 -0.00808 1.93434 A6 1.85465 0.00411 0.00000 -0.02651 -0.02687 1.82778 A7 2.17651 -0.00392 0.00000 0.02724 0.02578 2.20229 A8 1.83501 0.00298 0.00000 0.00935 0.00943 1.84444 A9 1.93550 -0.00974 0.00000 -0.01087 -0.01073 1.92477 A10 2.09590 -0.00454 0.00000 0.01214 0.01011 2.10600 A11 1.52190 0.01217 0.00000 -0.04451 -0.04367 1.47823 A12 1.83941 0.00521 0.00000 -0.02112 -0.02173 1.81768 A13 1.90244 -0.00111 0.00000 -0.00181 -0.00124 1.90120 A14 2.33485 -0.00094 0.00000 -0.00012 -0.00025 2.33460 A15 1.46296 0.00877 0.00000 0.01399 0.01278 1.47574 A16 2.04496 0.00191 0.00000 0.00147 0.00099 2.04594 A17 1.51633 -0.00143 0.00000 -0.02157 -0.02026 1.49607 A18 1.74969 -0.00447 0.00000 0.01194 0.01195 1.76164 A19 1.92974 -0.00452 0.00000 -0.00736 -0.00728 1.92246 A20 2.32195 0.00423 0.00000 0.00515 0.00511 2.32706 A21 2.02989 0.00035 0.00000 0.00245 0.00241 2.03230 A22 1.88886 0.00592 0.00000 -0.00074 -0.00093 1.88793 A23 2.09263 0.00022 0.00000 0.00494 0.00516 2.09779 A24 2.09442 0.00080 0.00000 -0.01010 -0.00985 2.08456 A25 2.08701 -0.00096 0.00000 0.00460 0.00415 2.09116 A26 1.64865 0.00655 0.00000 -0.02046 -0.02011 1.62854 A27 1.87919 -0.00806 0.00000 -0.00173 -0.00136 1.87783 A28 1.54969 0.01467 0.00000 -0.03153 -0.03164 1.51805 A29 2.07864 -0.00043 0.00000 0.00525 0.00490 2.08354 A30 2.07851 0.00116 0.00000 0.02316 0.02218 2.10069 A31 2.04904 -0.00597 0.00000 -0.00523 -0.00575 2.04329 A32 1.88874 -0.00403 0.00000 -0.00695 -0.00759 1.88115 A33 1.86776 0.00685 0.00000 0.01342 0.01427 1.88203 A34 2.01887 -0.00706 0.00000 -0.00457 -0.00593 2.01295 A35 1.89411 0.00085 0.00000 -0.00287 -0.00375 1.89036 A36 1.87578 0.00227 0.00000 -0.00494 -0.00292 1.87286 A37 1.91554 0.00136 0.00000 0.00565 0.00548 1.92102 A38 2.17943 -0.01238 0.00000 0.08296 0.08406 2.26350 A39 1.86788 0.00171 0.00000 0.00179 0.00190 1.86979 A40 1.90518 0.00216 0.00000 0.00184 0.00182 1.90700 A41 1.96699 -0.00126 0.00000 0.00451 0.00432 1.97130 A42 1.90333 -0.00230 0.00000 -0.00672 -0.00675 1.89658 A43 1.89605 -0.00027 0.00000 0.00296 0.00313 1.89917 A44 1.92278 -0.00008 0.00000 -0.00457 -0.00466 1.91812 A45 1.68545 0.01313 0.00000 -0.01322 -0.01334 1.67211 A46 1.85916 -0.00853 0.00000 -0.01160 -0.01169 1.84747 A47 1.57543 0.00869 0.00000 -0.02076 -0.02039 1.55504 A48 1.97126 -0.00058 0.00000 0.00492 0.00479 1.97606 A49 2.07875 -0.00383 0.00000 0.01328 0.01265 2.09140 A50 2.14035 -0.00161 0.00000 0.00308 0.00258 2.14294 A51 2.06494 0.00025 0.00000 0.00484 0.00442 2.06937 A52 2.12436 -0.00173 0.00000 -0.01262 -0.01247 2.11190 A53 2.09232 0.00133 0.00000 0.00680 0.00691 2.09924 D1 0.01886 -0.00074 0.00000 -0.00229 -0.00233 0.01653 D2 2.54943 -0.01034 0.00000 0.07547 0.07627 2.62571 D3 -1.75408 -0.00716 0.00000 0.05084 0.05107 -1.70301 D4 -2.52641 0.00721 0.00000 -0.08744 -0.08833 -2.61474 D5 0.00417 -0.00239 0.00000 -0.00968 -0.00972 -0.00556 D6 1.98384 0.00079 0.00000 -0.03431 -0.03493 1.94891 D7 1.73741 0.00850 0.00000 -0.05186 -0.05217 1.68523 D8 -2.01520 -0.00110 0.00000 0.02590 0.02643 -1.98877 D9 -0.03553 0.00208 0.00000 0.00127 0.00122 -0.03431 D10 -2.59321 0.00993 0.00000 -0.08290 -0.08299 -2.67620 D11 0.49906 0.00604 0.00000 -0.09499 -0.09484 0.40421 D12 2.21451 0.00818 0.00000 -0.06512 -0.06610 2.14841 D13 -0.02612 0.00343 0.00000 0.00651 0.00635 -0.01977 D14 3.06615 -0.00046 0.00000 -0.00559 -0.00551 3.06064 D15 -1.50158 0.00167 0.00000 0.02428 0.02323 -1.47835 D16 2.05095 -0.00568 0.00000 -0.01597 -0.01638 2.03458 D17 -1.13996 -0.00957 0.00000 -0.02806 -0.02824 -1.16820 D18 1.20640 0.00145 0.00000 0.00820 0.00809 1.21449 D19 -0.93100 0.00151 0.00000 0.01172 0.01158 -0.91942 D20 -2.99835 0.00388 0.00000 0.02859 0.02860 -2.96975 D21 -0.95477 -0.00275 0.00000 -0.00841 -0.00830 -0.96307 D22 -3.09217 -0.00270 0.00000 -0.00489 -0.00481 -3.09698 D23 1.12367 -0.00032 0.00000 0.01198 0.01221 1.13588 D24 -2.98230 0.00293 0.00000 0.01040 0.01088 -2.97143 D25 1.16348 0.00298 0.00000 0.01393 0.01436 1.17785 D26 -0.90387 0.00535 0.00000 0.03079 0.03138 -0.87248 D27 0.01899 0.00078 0.00000 0.01024 0.01039 0.02938 D28 -3.05771 -0.00044 0.00000 0.00556 0.00549 -3.05223 D29 2.58411 -0.00818 0.00000 0.09011 0.09039 2.67450 D30 -0.49260 -0.00941 0.00000 0.08543 0.08550 -0.40710 D31 -2.02722 0.00811 0.00000 0.02774 0.02795 -1.99927 D32 1.17926 0.00689 0.00000 0.02306 0.02305 1.20231 D33 -1.03346 -0.00187 0.00000 -0.00314 -0.00311 -1.03657 D34 -3.06375 -0.00399 0.00000 -0.00013 -0.00014 -3.06389 D35 1.04958 -0.00364 0.00000 0.00654 0.00642 1.05600 D36 3.04604 -0.00078 0.00000 -0.01105 -0.01094 3.03510 D37 1.01576 -0.00290 0.00000 -0.00804 -0.00797 1.00779 D38 -1.15410 -0.00255 0.00000 -0.00137 -0.00141 -1.15551 D39 0.94343 -0.00013 0.00000 -0.00856 -0.00831 0.93512 D40 -1.08685 -0.00225 0.00000 -0.00554 -0.00534 -1.09220 D41 3.02648 -0.00190 0.00000 0.00112 0.00122 3.02769 D42 0.03793 -0.00268 0.00000 -0.00001 0.00023 0.03816 D43 -3.06364 0.00055 0.00000 0.00984 0.00989 -3.05375 D44 1.47556 0.00624 0.00000 0.00739 0.00677 1.48232 D45 -0.12206 0.00384 0.00000 -0.04851 -0.04892 -0.17098 D46 -2.03329 0.00562 0.00000 -0.04823 -0.04898 -2.08226 D47 2.20692 0.00407 0.00000 -0.04632 -0.04667 2.16026 D48 -0.03596 0.00130 0.00000 -0.00617 -0.00635 -0.04231 D49 3.05275 0.00250 0.00000 -0.00217 -0.00218 3.05056 D50 -1.96378 0.00713 0.00000 0.02804 0.02760 -1.93618 D51 0.00964 0.00159 0.00000 0.01462 0.01472 0.02436 D52 2.72943 -0.01347 0.00000 0.07359 0.07412 2.80355 D53 1.03309 0.00762 0.00000 0.02279 0.02256 1.05565 D54 3.00651 0.00208 0.00000 0.00937 0.00968 3.01619 D55 -0.55689 -0.01298 0.00000 0.06834 0.06908 -0.48781 D56 3.13605 -0.00357 0.00000 -0.00273 -0.00252 3.13353 D57 0.05447 -0.00066 0.00000 0.01597 0.01593 0.07041 D58 0.13933 -0.00402 0.00000 0.00125 0.00123 0.14056 D59 -2.94225 -0.00110 0.00000 0.01996 0.01968 -2.92256 D60 0.77756 -0.00677 0.00000 -0.06342 -0.06159 0.71598 D61 2.81567 -0.00424 0.00000 -0.06330 -0.06244 2.75323 D62 -1.32719 -0.00196 0.00000 -0.04875 -0.04833 -1.37551 D63 2.42571 0.00891 0.00000 -0.10387 -0.10288 2.32283 D64 -1.81936 0.01144 0.00000 -0.10374 -0.10374 -1.92310 D65 0.32097 0.01372 0.00000 -0.08920 -0.08962 0.23134 D66 -1.13062 -0.00460 0.00000 -0.04353 -0.04245 -1.17307 D67 0.90749 -0.00207 0.00000 -0.04341 -0.04331 0.86419 D68 3.04782 0.00021 0.00000 -0.02886 -0.02919 3.01862 D69 -0.54400 0.00673 0.00000 0.04305 0.04441 -0.49960 D70 -2.56502 0.00034 0.00000 0.03244 0.03360 -2.53142 D71 1.64769 -0.00298 0.00000 0.03003 0.03074 1.67843 D72 2.34813 -0.00305 0.00000 0.05108 0.05100 2.39913 D73 -1.87748 -0.00369 0.00000 0.04508 0.04502 -1.83246 D74 0.26489 -0.00310 0.00000 0.04362 0.04332 0.30821 D75 0.23638 0.00508 0.00000 0.06674 0.06671 0.30309 D76 2.29396 0.00444 0.00000 0.06074 0.06074 2.35469 D77 -1.84686 0.00503 0.00000 0.05928 0.05904 -1.78783 D78 -1.82024 0.00202 0.00000 0.06991 0.06988 -1.75036 D79 0.23733 0.00139 0.00000 0.06392 0.06391 0.30124 D80 2.37970 0.00198 0.00000 0.06246 0.06221 2.44191 D81 0.95332 0.00511 0.00000 -0.00654 -0.00628 0.94705 D82 2.89197 0.00190 0.00000 -0.02474 -0.02467 2.86729 D83 -0.68697 -0.01176 0.00000 0.02287 0.02318 -0.66380 D84 -1.11350 0.00393 0.00000 -0.01345 -0.01339 -1.12689 D85 0.82514 0.00072 0.00000 -0.03166 -0.03179 0.79336 D86 -2.75380 -0.01294 0.00000 0.01596 0.01606 -2.73773 D87 3.08581 0.00695 0.00000 -0.00435 -0.00431 3.08149 D88 -1.25873 0.00374 0.00000 -0.02255 -0.02271 -1.28144 D89 1.44551 -0.00992 0.00000 0.02506 0.02514 1.47065 D90 -1.20425 -0.00467 0.00000 -0.02290 -0.02289 -1.22714 D91 1.87846 -0.00764 0.00000 -0.04194 -0.04189 1.83657 D92 0.50046 0.01497 0.00000 -0.04869 -0.04902 0.45143 D93 -2.70002 0.01201 0.00000 -0.06773 -0.06803 -2.76804 D94 -3.12267 0.00012 0.00000 0.00459 0.00449 -3.11818 D95 -0.03996 -0.00285 0.00000 -0.01445 -0.01451 -0.05447 Item Value Threshold Converged? Maximum Force 0.051592 0.000450 NO RMS Force 0.008135 0.000300 NO Maximum Displacement 0.146019 0.001800 NO RMS Displacement 0.027440 0.001200 NO Predicted change in Energy= 2.494517D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021892 -0.785148 2.511634 2 1 0 -0.851350 -1.446540 2.644493 3 6 0 -0.015845 0.637786 2.552378 4 1 0 -0.907808 1.260550 2.734322 5 6 0 1.403026 -1.207401 2.986656 6 6 0 1.337958 1.066957 3.058657 7 8 0 2.156684 -0.060251 3.270465 8 8 0 1.814956 2.147614 3.356734 9 8 0 1.925217 -2.285948 3.206845 10 6 0 -1.292480 -0.717554 0.437982 11 1 0 -2.231630 -1.266419 0.294158 12 6 0 -0.087309 -1.420818 0.698954 13 1 0 -0.100567 -2.526809 0.732621 14 6 0 1.238952 -0.761267 0.471618 15 1 0 1.863542 -0.950088 1.355680 16 1 0 1.721454 -1.255501 -0.413064 17 6 0 1.189749 0.751443 0.264654 18 1 0 2.037815 1.193370 0.852550 19 1 0 1.347864 0.981870 -0.822845 20 6 0 -0.101006 1.366926 0.736630 21 1 0 -0.044524 2.466438 0.849420 22 6 0 -1.320295 0.679319 0.541713 23 1 0 -2.271039 1.226740 0.547142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103468 0.000000 3 C 1.424017 2.247436 0.000000 4 H 2.258055 2.709169 1.102967 0.000000 5 C 1.520354 2.292700 2.367807 3.390340 0.000000 6 C 2.336997 3.358909 1.507743 2.277309 2.276427 7 O 2.378790 3.370743 2.392236 3.379804 1.401607 8 O 3.539825 4.531491 2.505674 2.930481 3.400407 9 O 2.521580 2.954685 3.569912 4.563656 1.218372 10 C 2.456049 2.365314 2.817342 3.055168 3.741850 11 H 3.197997 2.731610 3.692595 3.753995 4.523688 12 C 1.924009 2.090345 2.770946 3.464921 2.738654 13 H 2.492643 2.320757 3.651487 4.359190 3.013686 14 C 2.375599 3.091981 2.803824 3.717009 2.559564 15 H 2.180621 3.046004 2.735969 3.803677 1.714167 16 H 3.415202 4.000559 3.923849 4.811400 3.414939 17 C 2.962080 3.828948 2.588446 3.279969 3.360335 18 H 3.275826 4.304353 2.723162 3.496037 3.274304 19 H 3.999913 4.770340 3.656531 4.221274 4.394115 20 C 2.792340 3.481171 1.958529 2.157086 3.735223 21 H 3.652421 4.380029 2.498971 2.398392 4.490020 22 C 2.797627 3.026693 2.397100 2.305539 4.117516 23 H 3.628285 3.682502 3.074692 2.577460 5.037362 6 7 8 9 10 6 C 0.000000 7 O 1.409174 0.000000 8 O 1.218276 2.235819 0.000000 9 O 3.407169 2.238605 4.437465 0.000000 10 C 4.119663 4.511291 5.136581 4.525487 0.000000 11 H 5.082230 5.437881 6.116359 5.177119 1.097242 12 C 3.713302 3.674142 4.839020 3.329899 1.419550 13 H 4.516077 4.197588 5.692576 3.206805 2.186521 14 C 3.169380 3.027738 4.137301 3.205788 2.532033 15 H 2.691624 2.131700 3.688135 2.283667 3.294953 16 H 4.194487 3.896978 5.079499 3.769228 3.177651 17 C 2.815664 3.260170 3.449802 4.292218 2.889542 18 H 2.317906 2.726171 2.689087 4.202503 3.861912 19 H 3.882447 4.300627 4.364174 5.220188 3.383658 20 C 2.748165 3.681619 3.338462 4.852940 2.419475 21 H 2.958130 4.134119 3.137824 5.658843 3.444486 22 C 3.681247 4.481343 4.462066 5.140922 1.400995 23 H 4.399783 5.355144 5.043527 6.084534 2.179397 11 12 13 14 15 11 H 0.000000 12 C 2.187650 0.000000 13 H 2.514412 1.106583 0.000000 14 C 3.511640 1.498552 2.231496 0.000000 15 H 4.242326 2.111562 2.594605 1.098786 0.000000 16 H 4.015864 2.129680 2.499716 1.122381 1.800534 17 C 3.972212 2.556992 3.553989 1.527595 2.130620 18 H 4.958883 3.372495 4.292644 2.145669 2.208602 19 H 4.372102 3.185671 4.102225 2.173941 2.957086 20 C 3.416115 2.788032 3.893737 2.528819 3.100198 21 H 4.361877 3.890403 4.994928 3.494013 3.945842 22 C 2.162801 2.440401 3.435614 2.937678 3.668014 23 H 2.506271 3.435300 4.339871 4.034589 4.742053 16 17 18 19 20 16 H 0.000000 17 C 2.183995 0.000000 18 H 2.774676 1.122558 0.000000 19 H 2.305064 1.122832 1.824202 0.000000 20 C 3.394154 1.505865 2.148980 2.163204 0.000000 21 H 4.308756 2.192394 2.440666 2.634228 1.106725 22 C 3.729259 2.526319 3.411418 3.012080 1.413316 23 H 4.798283 3.504676 4.319792 3.877277 2.182796 21 22 23 21 H 0.000000 22 C 2.217222 0.000000 23 H 2.566241 1.097093 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 -0.103932 -0.705716 -0.946346 2 1 0 0.353225 -1.359749 -1.708507 3 6 0 -0.056209 0.717477 -0.954543 4 1 0 0.424633 1.348450 -1.720833 5 6 0 -1.392626 -1.103661 -0.244644 6 6 0 -1.318315 1.171455 -0.265862 7 8 0 -2.062870 0.056270 0.167468 8 8 0 -1.817644 2.265660 -0.072003 9 8 0 -1.944364 -2.169854 -0.036688 10 6 0 2.319306 -0.741612 -0.547842 11 1 0 3.030831 -1.297043 -1.171675 12 6 0 1.296820 -1.430895 0.155390 13 1 0 1.239333 -2.533837 0.086554 14 6 0 0.608703 -0.783366 1.318515 15 1 0 -0.473085 -0.927862 1.191290 16 1 0 0.929080 -1.321008 2.250200 17 6 0 0.852124 0.717153 1.469294 18 1 0 -0.133959 1.187891 1.726553 19 1 0 1.566525 0.893142 2.317475 20 6 0 1.381680 1.355264 0.212308 21 1 0 1.300954 2.459035 0.215903 22 6 0 2.312486 0.658692 -0.591340 23 1 0 2.961256 1.205618 -1.286739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2632725 0.9387404 0.6902584 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1066661024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001816 0.001906 -0.002655 Ang= -0.43 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) = -0.122298016758E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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 -0.014026126 -0.053554343 -0.002809515 2 1 0.001838086 0.003785091 0.027754431 3 6 0.013900985 0.046987939 -0.012601690 4 1 0.002895319 -0.005571673 0.023626012 5 6 -0.028448553 0.002523545 0.022434583 6 6 -0.015549917 -0.002621692 0.008210754 7 8 0.000120456 0.007688509 0.005920290 8 8 0.003824748 0.002801006 -0.001302372 9 8 0.003254265 -0.005664274 0.003308580 10 6 -0.015410538 0.040847497 -0.014425812 11 1 -0.000262329 -0.001716624 -0.000203968 12 6 0.013225501 0.027453424 0.032950008 13 1 0.001409237 0.003331950 -0.001027834 14 6 -0.002990293 0.002129736 -0.055928521 15 1 0.028837174 -0.007061581 -0.016416598 16 1 0.003087634 0.002271629 -0.001721508 17 6 -0.008437114 -0.005455435 -0.010232127 18 1 0.002375620 0.004206169 -0.004526730 19 1 -0.000440387 0.001454414 0.001136629 20 6 0.030102470 -0.019418820 0.032138290 21 1 -0.005361266 -0.002738567 -0.000191522 22 6 -0.013216293 -0.041685557 -0.034068947 23 1 -0.000728678 0.000007657 -0.002022431 ------------------------------------------------------------------- Cartesian Forces: Max 0.055928521 RMS 0.018243176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040720526 RMS 0.007660958 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 --- -0.00177 0.00777 0.00859 0.01279 0.01558 Eigenvalues --- 0.01871 0.01936 0.02121 0.02255 0.02598 Eigenvalues --- 0.03028 0.03110 0.03381 0.03510 0.03825 Eigenvalues --- 0.04102 0.04425 0.04871 0.05220 0.06359 Eigenvalues --- 0.06611 0.06721 0.06988 0.07258 0.07452 Eigenvalues --- 0.08183 0.08367 0.08917 0.09798 0.10453 Eigenvalues --- 0.11254 0.11787 0.13708 0.14885 0.15795 Eigenvalues --- 0.15940 0.17314 0.18760 0.19493 0.24783 Eigenvalues --- 0.24958 0.25112 0.27441 0.29101 0.29706 Eigenvalues --- 0.31151 0.31300 0.31355 0.31433 0.32364 Eigenvalues --- 0.32680 0.32682 0.33036 0.33054 0.34078 Eigenvalues --- 0.34079 0.37163 0.38899 0.41312 0.43016 Eigenvalues --- 0.43591 0.96169 0.961711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R10 D64 D65 R7 D63 1 0.44319 0.20664 0.20553 -0.20525 0.20177 R4 D4 D2 D10 D55 1 -0.20056 0.18074 -0.17921 0.17605 -0.17502 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00925 0.00925 0.05399 -0.00177 2 R2 0.06160 0.06160 -0.00097 0.00777 3 R3 0.00516 0.00516 0.00121 0.00859 4 R4 -0.20056 -0.20056 -0.00498 0.01279 5 R5 0.00914 0.00914 0.00084 0.01558 6 R6 0.00446 0.00446 -0.00240 0.01871 7 R7 -0.20525 -0.20525 0.00168 0.01936 8 R8 -0.00438 -0.00438 -0.00198 0.02121 9 R9 0.00112 0.00112 0.00083 0.02255 10 R10 0.44319 0.44319 -0.00887 0.02598 11 R11 -0.00385 -0.00385 0.00608 0.03028 12 R12 0.00110 0.00110 -0.00369 0.03110 13 R13 -0.00194 -0.00194 -0.00169 0.03381 14 R14 0.04967 0.04967 -0.00182 0.03510 15 R15 -0.03434 -0.03434 0.00440 0.03825 16 R16 0.00515 0.00515 -0.00262 0.04102 17 R17 0.01783 0.01783 -0.00081 0.04425 18 R18 -0.00374 -0.00374 0.00484 0.04871 19 R19 -0.00112 -0.00112 -0.00549 0.05220 20 R20 0.00342 0.00342 0.00696 0.06359 21 R21 -0.00077 -0.00077 -0.00354 0.06611 22 R22 -0.00217 -0.00217 0.00268 0.06721 23 R23 0.01593 0.01593 0.00074 0.06988 24 R24 0.00518 0.00518 0.00189 0.07258 25 R25 0.04860 0.04860 -0.01008 0.07452 26 R26 -0.00197 -0.00197 0.01576 0.08183 27 A1 -0.04951 -0.04951 0.00066 0.08367 28 A2 -0.02978 -0.02978 0.00691 0.08917 29 A3 0.11773 0.11773 -0.00095 0.09798 30 A4 -0.00942 -0.00942 -0.00044 0.10453 31 A5 -0.00180 -0.00180 -0.00041 0.11254 32 A6 0.04655 0.04655 0.00735 0.11787 33 A7 -0.04990 -0.04990 -0.00147 0.13708 34 A8 -0.01296 -0.01296 0.00193 0.14885 35 A9 0.00762 0.00762 -0.00032 0.15795 36 A10 -0.03073 -0.03073 0.00080 0.15940 37 A11 0.10891 0.10891 0.00138 0.17314 38 A12 0.04991 0.04991 -0.00016 0.18760 39 A13 0.00669 0.00669 0.00263 0.19493 40 A14 -0.00328 -0.00328 0.00103 0.24783 41 A15 -0.00332 -0.00332 0.00166 0.24958 42 A16 -0.00383 -0.00383 -0.00282 0.25112 43 A17 0.02841 0.02841 0.00418 0.27441 44 A18 -0.01139 -0.01139 0.01260 0.29101 45 A19 0.00942 0.00942 -0.00687 0.29706 46 A20 -0.00576 -0.00576 -0.01006 0.31151 47 A21 -0.00405 -0.00405 -0.00008 0.31300 48 A22 0.00614 0.00614 0.00076 0.31355 49 A23 -0.00779 -0.00779 0.00088 0.31433 50 A24 0.02030 0.02030 0.01166 0.32364 51 A25 -0.01461 -0.01461 -0.00259 0.32680 52 A26 0.05533 0.05533 -0.00100 0.32682 53 A27 -0.01313 -0.01313 -0.00092 0.33036 54 A28 0.10053 0.10053 -0.00053 0.33054 55 A29 -0.01807 -0.01807 0.00066 0.34078 56 A30 -0.03258 -0.03258 -0.00002 0.34079 57 A31 -0.00087 -0.00087 -0.00042 0.37163 58 A32 0.00440 0.00440 0.00146 0.38899 59 A33 -0.00270 -0.00270 0.00958 0.41312 60 A34 -0.00839 -0.00839 -0.02061 0.43016 61 A35 0.00340 0.00340 0.00300 0.43591 62 A36 -0.00124 -0.00124 0.00389 0.96169 63 A37 0.00524 0.00524 -0.00005 0.96171 64 A38 -0.16731 -0.16731 0.000001000.00000 65 A39 -0.00274 -0.00274 0.000001000.00000 66 A40 0.00438 0.00438 0.000001000.00000 67 A41 -0.01274 -0.01274 0.000001000.00000 68 A42 0.00574 0.00574 0.000001000.00000 69 A43 0.00086 0.00086 0.000001000.00000 70 A44 0.00492 0.00492 0.000001000.00000 71 A45 0.06889 0.06889 0.000001000.00000 72 A46 0.00478 0.00478 0.000001000.00000 73 A47 0.06263 0.06263 0.000001000.00000 74 A48 -0.01024 -0.01024 0.000001000.00000 75 A49 -0.03333 -0.03333 0.000001000.00000 76 A50 -0.01244 -0.01244 0.000001000.00000 77 A51 -0.01679 -0.01679 0.000001000.00000 78 A52 0.02421 0.02421 0.000001000.00000 79 A53 -0.00793 -0.00793 0.000001000.00000 80 D1 0.00217 0.00217 0.000001000.00000 81 D2 -0.17921 -0.17921 0.000001000.00000 82 D3 -0.12461 -0.12461 0.000001000.00000 83 D4 0.18074 0.18074 0.000001000.00000 84 D5 -0.00064 -0.00064 0.000001000.00000 85 D6 0.05396 0.05396 0.000001000.00000 86 D7 0.13183 0.13183 0.000001000.00000 87 D8 -0.04956 -0.04956 0.000001000.00000 88 D9 0.00505 0.00505 0.000001000.00000 89 D10 0.17605 0.17605 0.000001000.00000 90 D11 0.16706 0.16706 0.000001000.00000 91 D12 0.14786 0.14786 0.000001000.00000 92 D13 -0.00101 -0.00101 0.000001000.00000 93 D14 -0.01001 -0.01001 0.000001000.00000 94 D15 -0.02921 -0.02921 0.000001000.00000 95 D16 0.01514 0.01514 0.000001000.00000 96 D17 0.00614 0.00614 0.000001000.00000 97 D18 -0.00473 -0.00473 0.000001000.00000 98 D19 -0.00440 -0.00440 0.000001000.00000 99 D20 -0.03526 -0.03526 0.000001000.00000 100 D21 0.00484 0.00484 0.000001000.00000 101 D22 0.00517 0.00517 0.000001000.00000 102 D23 -0.02569 -0.02569 0.000001000.00000 103 D24 -0.00860 -0.00860 0.000001000.00000 104 D25 -0.00827 -0.00827 0.000001000.00000 105 D26 -0.03913 -0.03913 0.000001000.00000 106 D27 0.00220 0.00220 0.000001000.00000 107 D28 0.01073 0.01073 0.000001000.00000 108 D29 -0.17449 -0.17449 0.000001000.00000 109 D30 -0.16596 -0.16596 0.000001000.00000 110 D31 -0.02272 -0.02272 0.000001000.00000 111 D32 -0.01420 -0.01420 0.000001000.00000 112 D33 0.00962 0.00962 0.000001000.00000 113 D34 -0.00586 -0.00586 0.000001000.00000 114 D35 -0.01436 -0.01436 0.000001000.00000 115 D36 0.01953 0.01953 0.000001000.00000 116 D37 0.00404 0.00404 0.000001000.00000 117 D38 -0.00445 -0.00445 0.000001000.00000 118 D39 0.02337 0.02337 0.000001000.00000 119 D40 0.00788 0.00788 0.000001000.00000 120 D41 -0.00061 -0.00061 0.000001000.00000 121 D42 0.00263 0.00263 0.000001000.00000 122 D43 0.00999 0.00999 0.000001000.00000 123 D44 0.00839 0.00839 0.000001000.00000 124 D45 0.07525 0.07525 0.000001000.00000 125 D46 0.07174 0.07174 0.000001000.00000 126 D47 0.07072 0.07072 0.000001000.00000 127 D48 -0.00325 -0.00325 0.000001000.00000 128 D49 -0.01034 -0.01034 0.000001000.00000 129 D50 -0.01301 -0.01301 0.000001000.00000 130 D51 0.00111 0.00111 0.000001000.00000 131 D52 -0.16056 -0.16056 0.000001000.00000 132 D53 -0.02747 -0.02747 0.000001000.00000 133 D54 -0.01335 -0.01335 0.000001000.00000 134 D55 -0.17502 -0.17502 0.000001000.00000 135 D56 -0.03154 -0.03154 0.000001000.00000 136 D57 -0.02376 -0.02376 0.000001000.00000 137 D58 -0.01479 -0.01479 0.000001000.00000 138 D59 -0.00701 -0.00701 0.000001000.00000 139 D60 0.07785 0.07785 0.000001000.00000 140 D61 0.08272 0.08272 0.000001000.00000 141 D62 0.08161 0.08161 0.000001000.00000 142 D63 0.20177 0.20177 0.000001000.00000 143 D64 0.20664 0.20664 0.000001000.00000 144 D65 0.20553 0.20553 0.000001000.00000 145 D66 0.04043 0.04043 0.000001000.00000 146 D67 0.04530 0.04530 0.000001000.00000 147 D68 0.04419 0.04419 0.000001000.00000 148 D69 -0.03873 -0.03873 0.000001000.00000 149 D70 -0.03965 -0.03965 0.000001000.00000 150 D71 -0.04699 -0.04699 0.000001000.00000 151 D72 -0.07415 -0.07415 0.000001000.00000 152 D73 -0.06654 -0.06654 0.000001000.00000 153 D74 -0.06578 -0.06578 0.000001000.00000 154 D75 -0.07352 -0.07352 0.000001000.00000 155 D76 -0.06592 -0.06592 0.000001000.00000 156 D77 -0.06516 -0.06516 0.000001000.00000 157 D78 -0.07972 -0.07972 0.000001000.00000 158 D79 -0.07211 -0.07211 0.000001000.00000 159 D80 -0.07135 -0.07135 0.000001000.00000 160 D81 -0.00544 -0.00544 0.000001000.00000 161 D82 0.03122 0.03122 0.000001000.00000 162 D83 -0.11371 -0.11371 0.000001000.00000 163 D84 0.00533 0.00533 0.000001000.00000 164 D85 0.04199 0.04199 0.000001000.00000 165 D86 -0.10294 -0.10294 0.000001000.00000 166 D87 -0.00506 -0.00506 0.000001000.00000 167 D88 0.03159 0.03159 0.000001000.00000 168 D89 -0.11334 -0.11334 0.000001000.00000 169 D90 0.04408 0.04408 0.000001000.00000 170 D91 0.03785 0.03785 0.000001000.00000 171 D92 0.15803 0.15803 0.000001000.00000 172 D93 0.15180 0.15180 0.000001000.00000 173 D94 -0.00140 -0.00140 0.000001000.00000 174 D95 -0.00763 -0.00763 0.000001000.00000 RFO step: Lambda0=5.311291115D-02 Lambda=-1.43129937D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.02539805 RMS(Int)= 0.00125180 Iteration 2 RMS(Cart)= 0.00093202 RMS(Int)= 0.00052427 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00052426 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08525 -0.00038 0.00000 -0.00568 -0.00568 2.07957 R2 2.69100 0.02333 0.00000 -0.01560 -0.01468 2.67632 R3 2.87305 -0.00998 0.00000 -0.00947 -0.01002 2.86303 R4 3.63585 0.01324 0.00000 0.15996 0.16030 3.79615 R5 2.08430 -0.00159 0.00000 -0.00624 -0.00624 2.07807 R6 2.84922 -0.00936 0.00000 -0.01047 -0.01065 2.83857 R7 3.70108 0.01140 0.00000 0.15529 0.15469 3.85577 R8 2.64865 0.01062 0.00000 0.00734 0.00695 2.65560 R9 2.30239 0.00701 0.00000 0.00145 0.00145 2.30384 R10 3.23931 0.04039 0.00000 -0.14050 -0.13997 3.09933 R11 2.66295 0.00282 0.00000 0.00089 0.00002 2.66297 R12 2.30221 0.00366 0.00000 0.00037 0.00037 2.30257 R13 2.07349 0.00111 0.00000 0.00184 0.00184 2.07533 R14 2.68256 0.01438 0.00000 -0.02047 -0.02070 2.66186 R15 2.64750 -0.04072 0.00000 -0.00358 -0.00384 2.64366 R16 2.09114 -0.00338 0.00000 -0.00484 -0.00484 2.08629 R17 2.83185 0.00407 0.00000 -0.00306 -0.00296 2.82889 R18 2.07640 0.02351 0.00000 0.01873 0.01982 2.09622 R19 2.12099 0.00168 0.00000 0.00150 0.00150 2.12249 R20 2.88674 -0.00980 0.00000 -0.00792 -0.00767 2.87906 R21 2.12133 0.00108 0.00000 0.00127 0.00127 2.12259 R22 2.12184 -0.00086 0.00000 0.00067 0.00067 2.12251 R23 2.84567 -0.00021 0.00000 -0.00751 -0.00732 2.83836 R24 2.09141 -0.00301 0.00000 -0.00465 -0.00465 2.08676 R25 2.67078 0.01908 0.00000 -0.01759 -0.01762 2.65316 R26 2.07320 0.00063 0.00000 0.00155 0.00155 2.07476 A1 2.18279 0.00068 0.00000 0.03319 0.03172 2.21451 A2 2.11158 -0.00135 0.00000 0.01198 0.01021 2.12179 A3 1.44092 0.01120 0.00000 -0.03611 -0.03495 1.40598 A4 1.86780 -0.00280 0.00000 -0.00165 -0.00239 1.86541 A5 1.93434 -0.00815 0.00000 -0.01522 -0.01529 1.91905 A6 1.82778 0.00344 0.00000 -0.02889 -0.02950 1.79828 A7 2.20229 -0.00346 0.00000 0.02326 0.02190 2.22418 A8 1.84444 0.00259 0.00000 0.01123 0.01125 1.85569 A9 1.92477 -0.00898 0.00000 -0.01539 -0.01491 1.90986 A10 2.10600 -0.00383 0.00000 0.00537 0.00359 2.10960 A11 1.47823 0.01159 0.00000 -0.03626 -0.03572 1.44251 A12 1.81768 0.00493 0.00000 -0.02120 -0.02192 1.79575 A13 1.90120 -0.00116 0.00000 -0.00116 -0.00060 1.90060 A14 2.33460 -0.00055 0.00000 0.00032 0.00009 2.33469 A15 1.47574 0.00765 0.00000 0.01234 0.01154 1.48728 A16 2.04594 0.00148 0.00000 -0.00031 -0.00086 2.04508 A17 1.49607 -0.00005 0.00000 -0.00925 -0.00796 1.48812 A18 1.76164 -0.00376 0.00000 0.01292 0.01266 1.77430 A19 1.92246 -0.00266 0.00000 -0.00734 -0.00720 1.91526 A20 2.32706 0.00329 0.00000 0.00619 0.00612 2.33318 A21 2.03230 -0.00058 0.00000 0.00147 0.00139 2.03368 A22 1.88793 0.00413 0.00000 -0.00092 -0.00105 1.88688 A23 2.09779 -0.00043 0.00000 0.00541 0.00566 2.10345 A24 2.08456 0.00163 0.00000 -0.00656 -0.00631 2.07825 A25 2.09116 -0.00116 0.00000 0.00166 0.00116 2.09232 A26 1.62854 0.00580 0.00000 -0.01641 -0.01629 1.61225 A27 1.87783 -0.00796 0.00000 -0.00213 -0.00161 1.87621 A28 1.51805 0.01411 0.00000 -0.02072 -0.02101 1.49705 A29 2.08354 -0.00048 0.00000 0.00320 0.00293 2.08647 A30 2.10069 0.00153 0.00000 0.02152 0.02109 2.12178 A31 2.04329 -0.00515 0.00000 -0.00981 -0.01015 2.03314 A32 1.88115 -0.00346 0.00000 -0.01142 -0.01214 1.86901 A33 1.88203 0.00555 0.00000 0.01828 0.01909 1.90112 A34 2.01295 -0.00574 0.00000 -0.00865 -0.00981 2.00313 A35 1.89036 0.00112 0.00000 -0.00303 -0.00382 1.88654 A36 1.87286 0.00107 0.00000 -0.00351 -0.00179 1.87107 A37 1.92102 0.00162 0.00000 0.00775 0.00763 1.92865 A38 2.26350 -0.01167 0.00000 0.08516 0.08624 2.34973 A39 1.86979 0.00148 0.00000 0.00593 0.00588 1.87566 A40 1.90700 0.00228 0.00000 0.00325 0.00341 1.91040 A41 1.97130 -0.00131 0.00000 0.00382 0.00358 1.97489 A42 1.89658 -0.00209 0.00000 -0.00999 -0.01002 1.88656 A43 1.89917 0.00005 0.00000 0.00561 0.00582 1.90500 A44 1.91812 -0.00044 0.00000 -0.00883 -0.00896 1.90916 A45 1.67211 0.01290 0.00000 -0.00531 -0.00556 1.66655 A46 1.84747 -0.00825 0.00000 -0.01353 -0.01345 1.83402 A47 1.55504 0.00758 0.00000 -0.01325 -0.01311 1.54194 A48 1.97606 -0.00031 0.00000 0.00705 0.00700 1.98306 A49 2.09140 -0.00312 0.00000 0.00987 0.00971 2.10111 A50 2.14294 -0.00152 0.00000 -0.00354 -0.00395 2.13898 A51 2.06937 0.00022 0.00000 0.00402 0.00363 2.07300 A52 2.11190 -0.00082 0.00000 -0.01221 -0.01209 2.09981 A53 2.09924 0.00042 0.00000 0.00683 0.00692 2.10616 D1 0.01653 -0.00051 0.00000 -0.00329 -0.00326 0.01327 D2 2.62571 -0.01009 0.00000 0.07168 0.07253 2.69823 D3 -1.70301 -0.00711 0.00000 0.04593 0.04617 -1.65685 D4 -2.61474 0.00679 0.00000 -0.08930 -0.09014 -2.70488 D5 -0.00556 -0.00279 0.00000 -0.01432 -0.01435 -0.01991 D6 1.94891 0.00019 0.00000 -0.04008 -0.04071 1.90819 D7 1.68523 0.00834 0.00000 -0.04665 -0.04695 1.63828 D8 -1.98877 -0.00124 0.00000 0.02832 0.02883 -1.95994 D9 -0.03431 0.00174 0.00000 0.00257 0.00247 -0.03183 D10 -2.67620 0.01024 0.00000 -0.07387 -0.07373 -2.74993 D11 0.40421 0.00535 0.00000 -0.09828 -0.09806 0.30615 D12 2.14841 0.00741 0.00000 -0.06855 -0.06943 2.07898 D13 -0.01977 0.00404 0.00000 0.01562 0.01540 -0.00437 D14 3.06064 -0.00085 0.00000 -0.00879 -0.00893 3.05171 D15 -1.47835 0.00121 0.00000 0.02093 0.01970 -1.45865 D16 2.03458 -0.00487 0.00000 -0.01648 -0.01666 2.01791 D17 -1.16820 -0.00976 0.00000 -0.04090 -0.04100 -1.20919 D18 1.21449 0.00130 0.00000 0.00911 0.00904 1.22353 D19 -0.91942 0.00157 0.00000 0.01296 0.01288 -0.90654 D20 -2.96975 0.00318 0.00000 0.03037 0.03049 -2.93927 D21 -0.96307 -0.00275 0.00000 -0.01152 -0.01141 -0.97448 D22 -3.09698 -0.00248 0.00000 -0.00767 -0.00757 -3.10455 D23 1.13588 -0.00087 0.00000 0.00974 0.01003 1.14591 D24 -2.97143 0.00247 0.00000 0.01322 0.01341 -2.95802 D25 1.17785 0.00274 0.00000 0.01707 0.01725 1.19510 D26 -0.87248 0.00435 0.00000 0.03448 0.03485 -0.83763 D27 0.02938 0.00075 0.00000 0.00895 0.00910 0.03848 D28 -3.05223 -0.00013 0.00000 0.00178 0.00183 -3.05039 D29 2.67450 -0.00820 0.00000 0.08539 0.08543 2.75993 D30 -0.40710 -0.00908 0.00000 0.07821 0.07816 -0.32894 D31 -1.99927 0.00757 0.00000 0.03075 0.03070 -1.96857 D32 1.20231 0.00668 0.00000 0.02358 0.02343 1.22574 D33 -1.03657 -0.00122 0.00000 -0.00357 -0.00365 -1.04022 D34 -3.06389 -0.00353 0.00000 -0.00574 -0.00582 -3.06971 D35 1.05600 -0.00302 0.00000 0.00471 0.00461 1.06061 D36 3.03510 -0.00060 0.00000 -0.01198 -0.01197 3.02313 D37 1.00779 -0.00291 0.00000 -0.01415 -0.01414 0.99364 D38 -1.15551 -0.00240 0.00000 -0.00370 -0.00371 -1.15922 D39 0.93512 0.00040 0.00000 -0.00805 -0.00779 0.92733 D40 -1.09220 -0.00191 0.00000 -0.01022 -0.00996 -1.10215 D41 3.02769 -0.00140 0.00000 0.00023 0.00047 3.02817 D42 0.03816 -0.00342 0.00000 -0.00990 -0.00963 0.02853 D43 -3.05375 0.00062 0.00000 0.00989 0.01008 -3.04367 D44 1.48232 0.00485 0.00000 0.00008 -0.00010 1.48222 D45 -0.17098 0.00351 0.00000 -0.04684 -0.04713 -0.21811 D46 -2.08226 0.00554 0.00000 -0.04545 -0.04617 -2.12843 D47 2.16026 0.00409 0.00000 -0.04367 -0.04399 2.11627 D48 -0.04231 0.00173 0.00000 0.00107 0.00085 -0.04146 D49 3.05056 0.00262 0.00000 0.00714 0.00697 3.05753 D50 -1.93618 0.00712 0.00000 0.02903 0.02847 -1.90771 D51 0.02436 0.00122 0.00000 0.01707 0.01714 0.04150 D52 2.80355 -0.01269 0.00000 0.06175 0.06224 2.86579 D53 1.05565 0.00757 0.00000 0.03233 0.03189 1.08754 D54 3.01619 0.00166 0.00000 0.02037 0.02056 3.03675 D55 -0.48781 -0.01225 0.00000 0.06505 0.06566 -0.42215 D56 3.13353 -0.00341 0.00000 -0.00359 -0.00351 3.13002 D57 0.07041 -0.00079 0.00000 0.01599 0.01589 0.08630 D58 0.14056 -0.00367 0.00000 -0.00789 -0.00790 0.13266 D59 -2.92256 -0.00106 0.00000 0.01169 0.01151 -2.91106 D60 0.71598 -0.00640 0.00000 -0.06404 -0.06217 0.65380 D61 2.75323 -0.00400 0.00000 -0.06402 -0.06318 2.69005 D62 -1.37551 -0.00156 0.00000 -0.04567 -0.04514 -1.42066 D63 2.32283 0.00852 0.00000 -0.09585 -0.09486 2.22797 D64 -1.92310 0.01092 0.00000 -0.09584 -0.09587 -2.01897 D65 0.23134 0.01336 0.00000 -0.07748 -0.07783 0.15351 D66 -1.17307 -0.00417 0.00000 -0.04973 -0.04867 -1.22175 D67 0.86419 -0.00178 0.00000 -0.04972 -0.04969 0.81450 D68 3.01862 0.00066 0.00000 -0.03137 -0.03164 2.98698 D69 -0.49960 0.00512 0.00000 0.04539 0.04657 -0.45303 D70 -2.53142 -0.00016 0.00000 0.03152 0.03255 -2.49888 D71 1.67843 -0.00326 0.00000 0.02590 0.02656 1.70499 D72 2.39913 -0.00284 0.00000 0.04975 0.04956 2.44869 D73 -1.83246 -0.00329 0.00000 0.04293 0.04276 -1.78970 D74 0.30821 -0.00310 0.00000 0.03657 0.03617 0.34438 D75 0.30309 0.00443 0.00000 0.07235 0.07229 0.37538 D76 2.35469 0.00398 0.00000 0.06553 0.06549 2.42018 D77 -1.78783 0.00417 0.00000 0.05917 0.05890 -1.72892 D78 -1.75036 0.00160 0.00000 0.07379 0.07375 -1.67661 D79 0.30124 0.00116 0.00000 0.06697 0.06694 0.36819 D80 2.44191 0.00134 0.00000 0.06061 0.06036 2.50227 D81 0.94705 0.00461 0.00000 -0.00004 -0.00006 0.94698 D82 2.86729 0.00165 0.00000 -0.01595 -0.01607 2.85123 D83 -0.66380 -0.01125 0.00000 0.01716 0.01727 -0.64653 D84 -1.12689 0.00354 0.00000 -0.01361 -0.01368 -1.14057 D85 0.79336 0.00059 0.00000 -0.02952 -0.02968 0.76368 D86 -2.73773 -0.01232 0.00000 0.00360 0.00365 -2.73408 D87 3.08149 0.00631 0.00000 0.00036 0.00026 3.08176 D88 -1.28144 0.00336 0.00000 -0.01554 -0.01574 -1.29718 D89 1.47065 -0.00955 0.00000 0.01757 0.01760 1.48825 D90 -1.22714 -0.00487 0.00000 -0.02161 -0.02142 -1.24855 D91 1.83657 -0.00752 0.00000 -0.04192 -0.04178 1.79479 D92 0.45143 0.01423 0.00000 -0.03490 -0.03510 0.41634 D93 -2.76804 0.01158 0.00000 -0.05522 -0.05546 -2.82350 D94 -3.11818 0.00027 0.00000 0.00432 0.00419 -3.11399 D95 -0.05447 -0.00238 0.00000 -0.01599 -0.01617 -0.07065 Item Value Threshold Converged? Maximum Force 0.040721 0.000450 NO RMS Force 0.007661 0.000300 NO Maximum Displacement 0.118902 0.001800 NO RMS Displacement 0.025524 0.001200 NO Predicted change in Energy= 9.729218D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013381 -0.786057 2.559543 2 1 0 -0.844783 -1.469717 2.644283 3 6 0 -0.019641 0.629110 2.603992 4 1 0 -0.900314 1.273227 2.741081 5 6 0 1.407188 -1.206952 2.978500 6 6 0 1.337405 1.068484 3.074845 7 8 0 2.166367 -0.056917 3.253982 8 8 0 1.818750 2.150166 3.362837 9 8 0 1.936077 -2.285859 3.184753 10 6 0 -1.296487 -0.712235 0.430485 11 1 0 -2.244888 -1.252613 0.309621 12 6 0 -0.096426 -1.414854 0.654819 13 1 0 -0.106490 -2.518727 0.669701 14 6 0 1.238907 -0.761586 0.478508 15 1 0 1.811699 -0.933419 1.412784 16 1 0 1.783966 -1.268007 -0.362902 17 6 0 1.187972 0.744098 0.251623 18 1 0 2.038019 1.200650 0.826621 19 1 0 1.346414 0.963794 -0.838413 20 6 0 -0.102494 1.366042 0.703139 21 1 0 -0.048711 2.463034 0.817666 22 6 0 -1.317335 0.682688 0.534654 23 1 0 -2.273319 1.220919 0.577277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100463 0.000000 3 C 1.416250 2.255562 0.000000 4 H 2.260187 2.745214 1.099666 0.000000 5 C 1.515049 2.291751 2.355253 3.395912 0.000000 6 C 2.336214 3.374877 1.502107 2.271718 2.278543 7 O 2.376812 3.381532 2.381543 3.381846 1.405284 8 O 3.539216 4.551295 2.503825 2.923852 3.404018 9 O 2.517350 2.948115 3.557971 4.572642 1.219141 10 C 2.500818 2.383006 2.855464 3.072111 3.747930 11 H 3.221739 2.730948 3.709009 3.754963 4.523567 12 C 2.008835 2.126268 2.825414 3.496356 2.775531 13 H 2.566713 2.354671 3.695660 4.393141 3.056555 14 C 2.415205 3.087684 2.834723 3.719672 2.544922 15 H 2.137924 2.976761 2.685941 3.740143 1.640096 16 H 3.450787 3.999272 3.956578 4.826794 3.363132 17 C 3.007912 3.841601 2.646732 3.292160 3.360136 18 H 3.324031 4.329585 2.778429 3.507738 3.290149 19 H 4.047846 4.780428 3.718638 4.237489 4.391429 20 C 2.844502 3.515759 2.040386 2.190511 3.751893 21 H 3.687084 4.408718 2.560290 2.416691 4.500849 22 C 2.833407 3.050687 2.443162 2.321845 4.118998 23 H 3.631299 3.681406 3.088184 2.563187 5.020613 6 7 8 9 10 6 C 0.000000 7 O 1.409182 0.000000 8 O 1.218470 2.236941 0.000000 9 O 3.409120 2.241875 4.441148 0.000000 10 C 4.135334 4.515853 5.147497 4.528990 0.000000 11 H 5.085939 5.436738 6.116714 5.178267 1.098217 12 C 3.752249 3.704035 4.869357 3.360102 1.408596 13 H 4.553860 4.231418 5.723469 3.248353 2.176403 14 C 3.178022 3.009982 4.139308 3.183271 2.536328 15 H 2.644809 2.069796 3.648459 2.232585 3.267208 16 H 4.180516 3.833382 5.056308 3.693916 3.229169 17 C 2.845723 3.257767 3.471968 4.282937 2.885382 18 H 2.358568 2.736792 2.716993 4.210335 3.864580 19 H 3.914669 4.296728 4.391023 5.205171 3.376995 20 C 2.790491 3.698559 3.373429 4.863184 2.412301 21 H 2.993484 4.146368 3.172254 5.665198 3.433539 22 C 3.694463 4.480841 4.470698 5.140037 1.398963 23 H 4.392996 5.339328 5.036653 6.067573 2.170907 11 12 13 14 15 11 H 0.000000 12 C 2.182056 0.000000 13 H 2.511065 1.104019 0.000000 14 C 3.522280 1.496983 2.221304 0.000000 15 H 4.216011 2.108846 2.597080 1.109274 0.000000 16 H 4.084628 2.143174 2.490863 1.123176 1.807147 17 C 3.971743 2.544272 3.535032 1.523534 2.133400 18 H 4.962769 3.380271 4.296197 2.147122 2.224648 19 H 4.373544 3.157451 4.063655 2.173194 2.980569 20 C 3.406180 2.781323 3.884915 2.525196 3.074939 21 H 4.345956 3.881600 4.984293 3.488719 3.918059 22 C 2.157866 2.429968 3.425411 2.936571 3.629568 23 H 2.488134 3.419383 4.323036 4.034329 4.693252 16 17 18 19 20 16 H 0.000000 17 C 2.186645 0.000000 18 H 2.752049 1.123229 0.000000 19 H 2.323466 1.123186 1.818448 0.000000 20 C 3.410775 1.501993 2.150441 2.153490 0.000000 21 H 4.321240 2.191924 2.438880 2.633760 1.104265 22 C 3.772120 2.521991 3.407628 3.009965 1.403994 23 H 4.851830 3.509123 4.318590 3.895223 2.179308 21 22 23 21 H 0.000000 22 C 2.204345 0.000000 23 H 2.559203 1.097914 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 -0.132620 -0.699540 -0.990184 2 1 0 0.352419 -1.370731 -1.714931 3 6 0 -0.100460 0.716344 -0.989276 4 1 0 0.401174 1.374050 -1.713882 5 6 0 -1.383530 -1.111643 -0.241338 6 6 0 -1.339343 1.166306 -0.268840 7 8 0 -2.057847 0.043791 0.188883 8 8 0 -1.840769 2.256509 -0.057419 9 8 0 -1.921777 -2.183777 -0.024261 10 6 0 2.330313 -0.718265 -0.556942 11 1 0 3.033325 -1.255595 -1.207427 12 6 0 1.344789 -1.419552 0.164919 13 1 0 1.306427 -2.521253 0.104585 14 6 0 0.610669 -0.787350 1.306123 15 1 0 -0.473072 -0.918382 1.109082 16 1 0 0.862458 -1.338967 2.251557 17 6 0 0.860331 0.705856 1.476888 18 1 0 -0.119485 1.182483 1.749706 19 1 0 1.576807 0.870706 2.326025 20 6 0 1.398130 1.360336 0.236561 21 1 0 1.310535 2.461099 0.243612 22 6 0 2.309131 0.680209 -0.587273 23 1 0 2.928098 1.228205 -1.309765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572548 0.9303163 0.6878517 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 476.3453066645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.002136 -0.001966 -0.003844 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.298880340790E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9999 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 -0.012664548 -0.028160471 0.011296943 2 1 0.002222219 0.003321479 0.022892560 3 6 0.010172780 0.024267181 0.000309303 4 1 0.002322739 -0.004625442 0.019439449 5 6 -0.025958576 0.000167029 0.029088569 6 6 -0.013153244 -0.002988975 0.005318640 7 8 0.001611155 0.007190204 0.008695590 8 8 0.003333896 0.002483414 -0.001056438 9 8 0.003572171 -0.005779492 0.004008620 10 6 -0.005075087 0.019906948 -0.011617437 11 1 0.000067898 -0.002076792 0.000129048 12 6 0.003968903 0.019507953 0.009532296 13 1 0.000978072 0.001858878 0.000876131 14 6 -0.003490667 0.001924791 -0.045251539 15 1 0.027759244 -0.005511931 -0.028242046 16 1 0.000932207 0.002316374 -0.000922060 17 6 -0.006957828 -0.003391455 -0.007175897 18 1 0.001741604 0.003441830 -0.003406405 19 1 -0.000680439 0.001243766 0.000472765 20 6 0.018239240 -0.013681072 0.011226064 21 1 -0.004366355 -0.001689391 0.001167133 22 6 -0.004190788 -0.020500545 -0.025127908 23 1 -0.000384597 0.000775718 -0.001653380 ------------------------------------------------------------------- Cartesian Forces: Max 0.045251539 RMS 0.012776766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047207235 RMS 0.006612681 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 --- -0.00976 0.00761 0.00830 0.01253 0.01503 Eigenvalues --- 0.01852 0.01929 0.02105 0.02238 0.02551 Eigenvalues --- 0.02977 0.03109 0.03308 0.03409 0.03795 Eigenvalues --- 0.04075 0.04474 0.04802 0.05212 0.06299 Eigenvalues --- 0.06641 0.06879 0.07225 0.07321 0.07527 Eigenvalues --- 0.08186 0.08422 0.09002 0.09790 0.10479 Eigenvalues --- 0.11475 0.12064 0.13598 0.15049 0.15799 Eigenvalues --- 0.15914 0.17269 0.18726 0.19356 0.24781 Eigenvalues --- 0.24967 0.25092 0.27558 0.29203 0.29695 Eigenvalues --- 0.31223 0.31300 0.31355 0.31433 0.32213 Eigenvalues --- 0.32681 0.32682 0.33034 0.33054 0.34078 Eigenvalues --- 0.34079 0.37244 0.38839 0.41283 0.43107 Eigenvalues --- 0.43584 0.96168 0.961711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R10 D65 D64 D63 R7 1 0.45584 0.20971 0.20482 0.19821 -0.18826 D2 D55 D4 R4 D10 1 -0.18735 -0.18608 0.18593 -0.18554 0.17740 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00894 0.00894 0.04644 -0.00976 2 R2 0.06093 0.06093 -0.00025 0.00761 3 R3 0.00617 0.00617 0.00050 0.00830 4 R4 -0.18554 -0.18554 0.00521 0.01253 5 R5 0.00862 0.00862 0.00076 0.01503 6 R6 0.00341 0.00341 -0.00308 0.01852 7 R7 -0.18826 -0.18826 0.00152 0.01929 8 R8 -0.00348 -0.00348 -0.00199 0.02105 9 R9 0.00162 0.00162 0.00166 0.02238 10 R10 0.45584 0.45584 -0.00738 0.02551 11 R11 -0.00288 -0.00288 -0.00503 0.02977 12 R12 0.00135 0.00135 -0.00629 0.03109 13 R13 -0.00168 -0.00168 -0.00208 0.03308 14 R14 0.05242 0.05242 -0.00080 0.03409 15 R15 -0.03851 -0.03851 -0.00532 0.03795 16 R16 0.00439 0.00439 0.00315 0.04075 17 R17 0.01825 0.01825 0.00136 0.04474 18 R18 -0.00434 -0.00434 0.00555 0.04802 19 R19 -0.00077 -0.00077 -0.00577 0.05212 20 R20 0.00337 0.00337 0.01412 0.06299 21 R21 -0.00053 -0.00053 -0.00384 0.06641 22 R22 -0.00229 -0.00229 -0.00324 0.06879 23 R23 0.01631 0.01631 -0.00341 0.07225 24 R24 0.00449 0.00449 0.01040 0.07321 25 R25 0.05002 0.05002 0.00701 0.07527 26 R26 -0.00180 -0.00180 0.01474 0.08186 27 A1 -0.04204 -0.04204 0.00055 0.08422 28 A2 -0.02195 -0.02195 0.00573 0.09002 29 A3 0.11798 0.11798 -0.00073 0.09790 30 A4 -0.00896 -0.00896 -0.00043 0.10479 31 A5 -0.00393 -0.00393 0.00111 0.11475 32 A6 0.04675 0.04675 0.00432 0.12064 33 A7 -0.04274 -0.04274 -0.00110 0.13598 34 A8 -0.01284 -0.01284 0.00187 0.15049 35 A9 0.00621 0.00621 -0.00061 0.15799 36 A10 -0.02562 -0.02562 -0.00011 0.15914 37 A11 0.10985 0.10985 0.00142 0.17269 38 A12 0.05311 0.05311 0.00017 0.18726 39 A13 0.00594 0.00594 0.00256 0.19356 40 A14 -0.00439 -0.00439 0.00128 0.24781 41 A15 0.00387 0.00387 0.00150 0.24967 42 A16 -0.00286 -0.00286 -0.00291 0.25092 43 A17 0.02132 0.02132 0.00146 0.27558 44 A18 -0.00480 -0.00480 0.00577 0.29203 45 A19 0.00947 0.00947 -0.00617 0.29695 46 A20 -0.00601 -0.00601 -0.00579 0.31223 47 A21 -0.00395 -0.00395 0.00010 0.31300 48 A22 0.00605 0.00605 0.00069 0.31355 49 A23 -0.00931 -0.00931 0.00019 0.31433 50 A24 0.01772 0.01772 0.01020 0.32213 51 A25 -0.01235 -0.01235 -0.00138 0.32681 52 A26 0.05596 0.05596 -0.00108 0.32682 53 A27 -0.02088 -0.02088 -0.00141 0.33034 54 A28 0.10643 0.10643 -0.00022 0.33054 55 A29 -0.01791 -0.01791 0.00058 0.34078 56 A30 -0.02774 -0.02774 0.00002 0.34079 57 A31 0.00098 0.00098 -0.00128 0.37244 58 A32 0.00267 0.00267 -0.00173 0.38839 59 A33 -0.00190 -0.00190 0.00542 0.41283 60 A34 -0.00724 -0.00724 -0.01100 0.43107 61 A35 0.00523 0.00523 0.00313 0.43584 62 A36 -0.00714 -0.00714 0.00393 0.96168 63 A37 0.00884 0.00884 -0.00021 0.96171 64 A38 -0.17135 -0.17135 0.000001000.00000 65 A39 -0.00490 -0.00490 0.000001000.00000 66 A40 0.00396 0.00396 0.000001000.00000 67 A41 -0.01270 -0.01270 0.000001000.00000 68 A42 0.00670 0.00670 0.000001000.00000 69 A43 0.00090 0.00090 0.000001000.00000 70 A44 0.00666 0.00666 0.000001000.00000 71 A45 0.07736 0.07736 0.000001000.00000 72 A46 -0.00163 -0.00163 0.000001000.00000 73 A47 0.06226 0.06226 0.000001000.00000 74 A48 -0.01206 -0.01206 0.000001000.00000 75 A49 -0.03231 -0.03231 0.000001000.00000 76 A50 -0.00723 -0.00723 0.000001000.00000 77 A51 -0.01693 -0.01693 0.000001000.00000 78 A52 0.02367 0.02367 0.000001000.00000 79 A53 -0.00849 -0.00849 0.000001000.00000 80 D1 0.00302 0.00302 0.000001000.00000 81 D2 -0.18735 -0.18735 0.000001000.00000 82 D3 -0.12978 -0.12978 0.000001000.00000 83 D4 0.18593 0.18593 0.000001000.00000 84 D5 -0.00444 -0.00444 0.000001000.00000 85 D6 0.05313 0.05313 0.000001000.00000 86 D7 0.13801 0.13801 0.000001000.00000 87 D8 -0.05236 -0.05236 0.000001000.00000 88 D9 0.00521 0.00521 0.000001000.00000 89 D10 0.17740 0.17740 0.000001000.00000 90 D11 0.15752 0.15752 0.000001000.00000 91 D12 0.15408 0.15408 0.000001000.00000 92 D13 0.00017 0.00017 0.000001000.00000 93 D14 -0.01971 -0.01971 0.000001000.00000 94 D15 -0.02315 -0.02315 0.000001000.00000 95 D16 0.01315 0.01315 0.000001000.00000 96 D17 -0.00673 -0.00673 0.000001000.00000 97 D18 -0.00143 -0.00143 0.000001000.00000 98 D19 0.00073 0.00073 0.000001000.00000 99 D20 -0.03231 -0.03231 0.000001000.00000 100 D21 0.00491 0.00491 0.000001000.00000 101 D22 0.00707 0.00707 0.000001000.00000 102 D23 -0.02597 -0.02597 0.000001000.00000 103 D24 -0.00651 -0.00651 0.000001000.00000 104 D25 -0.00435 -0.00435 0.000001000.00000 105 D26 -0.03739 -0.03739 0.000001000.00000 106 D27 0.00764 0.00764 0.000001000.00000 107 D28 0.01985 0.01985 0.000001000.00000 108 D29 -0.17326 -0.17326 0.000001000.00000 109 D30 -0.16105 -0.16105 0.000001000.00000 110 D31 -0.01710 -0.01710 0.000001000.00000 111 D32 -0.00488 -0.00488 0.000001000.00000 112 D33 0.01209 0.01209 0.000001000.00000 113 D34 -0.00162 -0.00162 0.000001000.00000 114 D35 -0.01273 -0.01273 0.000001000.00000 115 D36 0.01910 0.01910 0.000001000.00000 116 D37 0.00539 0.00539 0.000001000.00000 117 D38 -0.00572 -0.00572 0.000001000.00000 118 D39 0.02541 0.02541 0.000001000.00000 119 D40 0.01170 0.01170 0.000001000.00000 120 D41 0.00060 0.00060 0.000001000.00000 121 D42 0.00473 0.00473 0.000001000.00000 122 D43 0.02104 0.02104 0.000001000.00000 123 D44 0.01567 0.01567 0.000001000.00000 124 D45 0.07245 0.07245 0.000001000.00000 125 D46 0.06942 0.06942 0.000001000.00000 126 D47 0.06836 0.06836 0.000001000.00000 127 D48 -0.00803 -0.00803 0.000001000.00000 128 D49 -0.01806 -0.01806 0.000001000.00000 129 D50 0.00277 0.00277 0.000001000.00000 130 D51 0.00835 0.00835 0.000001000.00000 131 D52 -0.15634 -0.15634 0.000001000.00000 132 D53 -0.02696 -0.02696 0.000001000.00000 133 D54 -0.02139 -0.02139 0.000001000.00000 134 D55 -0.18608 -0.18608 0.000001000.00000 135 D56 -0.04332 -0.04332 0.000001000.00000 136 D57 -0.02260 -0.02260 0.000001000.00000 137 D58 -0.01179 -0.01179 0.000001000.00000 138 D59 0.00893 0.00893 0.000001000.00000 139 D60 0.06504 0.06504 0.000001000.00000 140 D61 0.07165 0.07165 0.000001000.00000 141 D62 0.07654 0.07654 0.000001000.00000 142 D63 0.19821 0.19821 0.000001000.00000 143 D64 0.20482 0.20482 0.000001000.00000 144 D65 0.20971 0.20971 0.000001000.00000 145 D66 0.03522 0.03522 0.000001000.00000 146 D67 0.04183 0.04183 0.000001000.00000 147 D68 0.04672 0.04672 0.000001000.00000 148 D69 -0.03552 -0.03552 0.000001000.00000 149 D70 -0.03738 -0.03738 0.000001000.00000 150 D71 -0.04673 -0.04673 0.000001000.00000 151 D72 -0.06803 -0.06803 0.000001000.00000 152 D73 -0.06070 -0.06070 0.000001000.00000 153 D74 -0.05798 -0.05798 0.000001000.00000 154 D75 -0.06202 -0.06202 0.000001000.00000 155 D76 -0.05468 -0.05468 0.000001000.00000 156 D77 -0.05196 -0.05196 0.000001000.00000 157 D78 -0.06894 -0.06894 0.000001000.00000 158 D79 -0.06160 -0.06160 0.000001000.00000 159 D80 -0.05889 -0.05889 0.000001000.00000 160 D81 -0.01302 -0.01302 0.000001000.00000 161 D82 0.02047 0.02047 0.000001000.00000 162 D83 -0.12752 -0.12752 0.000001000.00000 163 D84 0.00069 0.00069 0.000001000.00000 164 D85 0.03419 0.03419 0.000001000.00000 165 D86 -0.11381 -0.11381 0.000001000.00000 166 D87 -0.01180 -0.01180 0.000001000.00000 167 D88 0.02170 0.02170 0.000001000.00000 168 D89 -0.12630 -0.12630 0.000001000.00000 169 D90 0.04117 0.04117 0.000001000.00000 170 D91 0.02224 0.02224 0.000001000.00000 171 D92 0.16652 0.16652 0.000001000.00000 172 D93 0.14759 0.14759 0.000001000.00000 173 D94 0.00332 0.00332 0.000001000.00000 174 D95 -0.01562 -0.01562 0.000001000.00000 RFO step: Lambda0=4.182202894D-02 Lambda=-1.48409839D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.02354050 RMS(Int)= 0.00100453 Iteration 2 RMS(Cart)= 0.00076059 RMS(Int)= 0.00044302 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00044302 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07957 -0.00203 0.00000 -0.00714 -0.00714 2.07243 R2 2.67632 0.01164 0.00000 -0.02685 -0.02615 2.65018 R3 2.86303 -0.00569 0.00000 -0.00671 -0.00719 2.85584 R4 3.79615 0.02577 0.00000 0.18099 0.18103 3.97718 R5 2.07807 -0.00215 0.00000 -0.00661 -0.00661 2.07146 R6 2.83857 -0.00717 0.00000 -0.00842 -0.00848 2.83009 R7 3.85577 0.02225 0.00000 0.17085 0.17038 4.02615 R8 2.65560 0.00919 0.00000 0.00665 0.00631 2.66191 R9 2.30384 0.00734 0.00000 0.00137 0.00137 2.30521 R10 3.09933 0.04721 0.00000 -0.09221 -0.09163 3.00770 R11 2.66297 0.00187 0.00000 0.00055 -0.00008 2.66289 R12 2.30257 0.00327 0.00000 0.00020 0.00020 2.30278 R13 2.07533 0.00095 0.00000 0.00160 0.00160 2.07693 R14 2.66186 0.00293 0.00000 -0.02969 -0.02985 2.63201 R15 2.64366 -0.02272 0.00000 0.01110 0.01096 2.65461 R16 2.08629 -0.00186 0.00000 -0.00327 -0.00327 2.08302 R17 2.82889 0.00223 0.00000 -0.00543 -0.00530 2.82359 R18 2.09622 0.01962 0.00000 0.01532 0.01626 2.11248 R19 2.12249 0.00010 0.00000 -0.00019 -0.00019 2.12230 R20 2.87906 -0.00657 0.00000 -0.00536 -0.00520 2.87386 R21 2.12259 0.00097 0.00000 0.00109 0.00109 2.12369 R22 2.12251 -0.00031 0.00000 0.00118 0.00118 2.12370 R23 2.83836 -0.00094 0.00000 -0.00895 -0.00887 2.82948 R24 2.08676 -0.00177 0.00000 -0.00337 -0.00337 2.08339 R25 2.65316 0.00696 0.00000 -0.02648 -0.02646 2.62670 R26 2.07476 0.00065 0.00000 0.00149 0.00149 2.07625 A1 2.21451 0.00035 0.00000 0.02660 0.02514 2.23965 A2 2.12179 -0.00108 0.00000 0.00734 0.00553 2.12732 A3 1.40598 0.00936 0.00000 -0.03774 -0.03677 1.36920 A4 1.86541 -0.00147 0.00000 0.00071 0.00024 1.86564 A5 1.91905 -0.00669 0.00000 -0.01348 -0.01352 1.90554 A6 1.79828 0.00203 0.00000 -0.02619 -0.02674 1.77154 A7 2.22418 -0.00268 0.00000 0.01941 0.01805 2.24223 A8 1.85569 0.00237 0.00000 0.01065 0.01056 1.86625 A9 1.90986 -0.00656 0.00000 -0.01197 -0.01157 1.89829 A10 2.10960 -0.00294 0.00000 0.00445 0.00266 2.11226 A11 1.44251 0.00915 0.00000 -0.03863 -0.03820 1.40431 A12 1.79575 0.00342 0.00000 -0.02307 -0.02362 1.77214 A13 1.90060 -0.00104 0.00000 -0.00179 -0.00137 1.89923 A14 2.33469 0.00001 0.00000 0.00153 0.00133 2.33603 A15 1.48728 0.00573 0.00000 0.00406 0.00362 1.49090 A16 2.04508 0.00070 0.00000 -0.00119 -0.00160 2.04348 A17 1.48812 0.00134 0.00000 0.00077 0.00186 1.48998 A18 1.77430 -0.00292 0.00000 0.01120 0.01084 1.78514 A19 1.91526 -0.00080 0.00000 -0.00566 -0.00548 1.90978 A20 2.33318 0.00216 0.00000 0.00523 0.00515 2.33833 A21 2.03368 -0.00135 0.00000 0.00052 0.00043 2.03411 A22 1.88688 0.00100 0.00000 -0.00365 -0.00381 1.88307 A23 2.10345 -0.00110 0.00000 0.00371 0.00396 2.10741 A24 2.07825 0.00217 0.00000 -0.00486 -0.00461 2.07364 A25 2.09232 -0.00108 0.00000 0.00225 0.00172 2.09405 A26 1.61225 0.00387 0.00000 -0.01997 -0.01980 1.59245 A27 1.87621 -0.00664 0.00000 0.00000 0.00037 1.87658 A28 1.49705 0.01175 0.00000 -0.02398 -0.02417 1.47287 A29 2.08647 -0.00045 0.00000 0.00479 0.00455 2.09102 A30 2.12178 0.00142 0.00000 0.01640 0.01565 2.13742 A31 2.03314 -0.00367 0.00000 -0.00689 -0.00714 2.02600 A32 1.86901 -0.00173 0.00000 -0.00741 -0.00776 1.86125 A33 1.90112 0.00334 0.00000 0.01251 0.01312 1.91425 A34 2.00313 -0.00395 0.00000 -0.00547 -0.00639 1.99675 A35 1.88654 0.00097 0.00000 -0.00366 -0.00428 1.88226 A36 1.87107 -0.00053 0.00000 -0.00162 -0.00035 1.87072 A37 1.92865 0.00194 0.00000 0.00484 0.00476 1.93341 A38 2.34973 -0.01039 0.00000 0.07937 0.08034 2.43008 A39 1.87566 0.00107 0.00000 0.00738 0.00733 1.88299 A40 1.91040 0.00221 0.00000 0.00144 0.00160 1.91200 A41 1.97489 -0.00122 0.00000 0.00486 0.00457 1.97946 A42 1.88656 -0.00153 0.00000 -0.00826 -0.00829 1.87827 A43 1.90500 0.00034 0.00000 0.00536 0.00553 1.91053 A44 1.90916 -0.00089 0.00000 -0.01104 -0.01112 1.89804 A45 1.66655 0.01109 0.00000 -0.01007 -0.01025 1.65630 A46 1.83402 -0.00691 0.00000 -0.01183 -0.01176 1.82226 A47 1.54194 0.00518 0.00000 -0.01731 -0.01713 1.52480 A48 1.98306 0.00016 0.00000 0.00925 0.00913 1.99219 A49 2.10111 -0.00224 0.00000 0.00910 0.00873 2.10984 A50 2.13898 -0.00138 0.00000 -0.00366 -0.00408 2.13490 A51 2.07300 0.00030 0.00000 0.00536 0.00498 2.07798 A52 2.09981 0.00005 0.00000 -0.01083 -0.01066 2.08916 A53 2.10616 -0.00053 0.00000 0.00444 0.00459 2.11075 D1 0.01327 -0.00035 0.00000 -0.00285 -0.00279 0.01047 D2 2.69823 -0.00827 0.00000 0.07651 0.07727 2.77550 D3 -1.65685 -0.00610 0.00000 0.04984 0.05010 -1.60675 D4 -2.70488 0.00543 0.00000 -0.08843 -0.08917 -2.79405 D5 -0.01991 -0.00250 0.00000 -0.00907 -0.00911 -0.02902 D6 1.90819 -0.00033 0.00000 -0.03574 -0.03628 1.87192 D7 1.63828 0.00694 0.00000 -0.05208 -0.05230 1.58598 D8 -1.95994 -0.00099 0.00000 0.02727 0.02776 -1.93218 D9 -0.03183 0.00118 0.00000 0.00061 0.00059 -0.03124 D10 -2.74993 0.00880 0.00000 -0.07123 -0.07098 -2.82090 D11 0.30615 0.00376 0.00000 -0.09335 -0.09313 0.21303 D12 2.07898 0.00521 0.00000 -0.07372 -0.07440 2.00458 D13 -0.00437 0.00384 0.00000 0.01462 0.01452 0.01015 D14 3.05171 -0.00121 0.00000 -0.00749 -0.00763 3.04408 D15 -1.45865 0.00024 0.00000 0.01214 0.01109 -1.44756 D16 2.01791 -0.00334 0.00000 -0.01198 -0.01212 2.00579 D17 -1.20919 -0.00839 0.00000 -0.03409 -0.03427 -1.24347 D18 1.22353 0.00078 0.00000 0.00620 0.00614 1.22967 D19 -0.90654 0.00136 0.00000 0.00899 0.00892 -0.89762 D20 -2.93927 0.00200 0.00000 0.02379 0.02387 -2.91540 D21 -0.97448 -0.00228 0.00000 -0.00898 -0.00892 -0.98340 D22 -3.10455 -0.00169 0.00000 -0.00620 -0.00614 -3.11069 D23 1.14591 -0.00105 0.00000 0.00861 0.00881 1.15472 D24 -2.95802 0.00115 0.00000 0.00880 0.00888 -2.94914 D25 1.19510 0.00173 0.00000 0.01158 0.01166 1.20675 D26 -0.83763 0.00237 0.00000 0.02639 0.02661 -0.81102 D27 0.03848 0.00038 0.00000 0.00076 0.00088 0.03936 D28 -3.05039 0.00016 0.00000 -0.00144 -0.00140 -3.05179 D29 2.75993 -0.00696 0.00000 0.07838 0.07840 2.83832 D30 -0.32894 -0.00718 0.00000 0.07618 0.07612 -0.25283 D31 -1.96857 0.00528 0.00000 0.01985 0.01983 -1.94875 D32 1.22574 0.00507 0.00000 0.01764 0.01755 1.24329 D33 -1.04022 -0.00048 0.00000 -0.00209 -0.00219 -1.04241 D34 -3.06971 -0.00286 0.00000 -0.00558 -0.00566 -3.07537 D35 1.06061 -0.00199 0.00000 0.00519 0.00504 1.06566 D36 3.02313 -0.00009 0.00000 -0.00819 -0.00814 3.01498 D37 0.99364 -0.00247 0.00000 -0.01168 -0.01161 0.98203 D38 -1.15922 -0.00160 0.00000 -0.00091 -0.00091 -1.16013 D39 0.92733 0.00124 0.00000 -0.00581 -0.00569 0.92164 D40 -1.10215 -0.00113 0.00000 -0.00930 -0.00916 -1.11132 D41 3.02817 -0.00027 0.00000 0.00147 0.00154 3.02971 D42 0.02853 -0.00361 0.00000 -0.01419 -0.01400 0.01454 D43 -3.04367 0.00051 0.00000 0.00359 0.00377 -3.03990 D44 1.48222 0.00310 0.00000 -0.00937 -0.00932 1.47290 D45 -0.21811 0.00244 0.00000 -0.03987 -0.03990 -0.25801 D46 -2.12843 0.00433 0.00000 -0.03749 -0.03788 -2.16631 D47 2.11627 0.00339 0.00000 -0.03655 -0.03678 2.07949 D48 -0.04146 0.00206 0.00000 0.00885 0.00866 -0.03279 D49 3.05753 0.00235 0.00000 0.01083 0.01070 3.06823 D50 -1.90771 0.00614 0.00000 0.02187 0.02142 -1.88629 D51 0.04150 0.00060 0.00000 0.01066 0.01066 0.05217 D52 2.86579 -0.01003 0.00000 0.06220 0.06262 2.92841 D53 1.08754 0.00627 0.00000 0.03021 0.02983 1.11737 D54 3.03675 0.00073 0.00000 0.01899 0.01907 3.05582 D55 -0.42215 -0.00990 0.00000 0.07054 0.07102 -0.35112 D56 3.13002 -0.00294 0.00000 0.00177 0.00178 3.13180 D57 0.08630 -0.00072 0.00000 0.01339 0.01331 0.09961 D58 0.13266 -0.00280 0.00000 -0.00716 -0.00717 0.12549 D59 -2.91106 -0.00058 0.00000 0.00447 0.00436 -2.90670 D60 0.65380 -0.00476 0.00000 -0.04945 -0.04812 0.60568 D61 2.69005 -0.00283 0.00000 -0.05128 -0.05063 2.63942 D62 -1.42066 -0.00050 0.00000 -0.03894 -0.03855 -1.45921 D63 2.22797 0.00690 0.00000 -0.08884 -0.08822 2.13975 D64 -2.01897 0.00883 0.00000 -0.09068 -0.09073 -2.10970 D65 0.15351 0.01117 0.00000 -0.07834 -0.07866 0.07486 D66 -1.22175 -0.00290 0.00000 -0.03693 -0.03624 -1.25799 D67 0.81450 -0.00097 0.00000 -0.03877 -0.03875 0.77575 D68 2.98698 0.00136 0.00000 -0.02643 -0.02667 2.96031 D69 -0.45303 0.00270 0.00000 0.03207 0.03302 -0.42001 D70 -2.49888 -0.00080 0.00000 0.02320 0.02393 -2.47495 D71 1.70499 -0.00332 0.00000 0.02034 0.02080 1.72579 D72 2.44869 -0.00218 0.00000 0.04455 0.04443 2.49312 D73 -1.78970 -0.00222 0.00000 0.03962 0.03953 -1.75017 D74 0.34438 -0.00259 0.00000 0.02980 0.02951 0.37390 D75 0.37538 0.00276 0.00000 0.05831 0.05822 0.43361 D76 2.42018 0.00273 0.00000 0.05338 0.05332 2.47350 D77 -1.72892 0.00236 0.00000 0.04357 0.04331 -1.68561 D78 -1.67661 0.00085 0.00000 0.06101 0.06097 -1.61564 D79 0.36819 0.00082 0.00000 0.05609 0.05607 0.42425 D80 2.50227 0.00045 0.00000 0.04627 0.04605 2.54832 D81 0.94698 0.00328 0.00000 0.00394 0.00393 0.95091 D82 2.85123 0.00108 0.00000 -0.01197 -0.01212 2.83911 D83 -0.64653 -0.00904 0.00000 0.02903 0.02914 -0.61739 D84 -1.14057 0.00247 0.00000 -0.01219 -0.01224 -1.15281 D85 0.76368 0.00027 0.00000 -0.02810 -0.02828 0.73539 D86 -2.73408 -0.00985 0.00000 0.01289 0.01298 -2.72110 D87 3.08176 0.00464 0.00000 0.00108 0.00100 3.08276 D88 -1.29718 0.00244 0.00000 -0.01483 -0.01505 -1.31223 D89 1.48825 -0.00767 0.00000 0.02617 0.02622 1.51446 D90 -1.24855 -0.00418 0.00000 -0.02142 -0.02122 -1.26977 D91 1.79479 -0.00637 0.00000 -0.03397 -0.03378 1.76101 D92 0.41634 0.01166 0.00000 -0.04300 -0.04316 0.37318 D93 -2.82350 0.00946 0.00000 -0.05554 -0.05572 -2.87922 D94 -3.11399 0.00091 0.00000 0.00475 0.00456 -3.10943 D95 -0.07065 -0.00128 0.00000 -0.00780 -0.00800 -0.07865 Item Value Threshold Converged? Maximum Force 0.047207 0.000450 NO RMS Force 0.006613 0.000300 NO Maximum Displacement 0.125814 0.001800 NO RMS Displacement 0.023654 0.001200 NO Predicted change in Energy= 1.963377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007631 -0.783998 2.611675 2 1 0 -0.835780 -1.484036 2.647989 3 6 0 -0.022692 0.617312 2.658317 4 1 0 -0.892733 1.277947 2.748741 5 6 0 1.411301 -1.205402 2.980443 6 6 0 1.337652 1.068704 3.092568 7 8 0 2.175702 -0.053226 3.249502 8 8 0 1.822034 2.152841 3.366343 9 8 0 1.946293 -2.284499 3.173857 10 6 0 -1.295843 -0.711777 0.422608 11 1 0 -2.251706 -1.245067 0.323276 12 6 0 -0.105713 -1.411663 0.606017 13 1 0 -0.112252 -2.513926 0.603123 14 6 0 1.234135 -0.762353 0.480392 15 1 0 1.760391 -0.923321 1.453426 16 1 0 1.829377 -1.275582 -0.321843 17 6 0 1.184990 0.738350 0.239045 18 1 0 2.035605 1.206944 0.804565 19 1 0 1.345643 0.949055 -0.853084 20 6 0 -0.104774 1.367735 0.665991 21 1 0 -0.055121 2.462857 0.783076 22 6 0 -1.309906 0.688931 0.528304 23 1 0 -2.268977 1.219443 0.605069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096684 0.000000 3 C 1.402414 2.253194 0.000000 4 H 2.254121 2.764407 1.096169 0.000000 5 C 1.511244 2.288566 2.341450 3.395480 0.000000 6 C 2.330819 3.382002 1.497619 2.266410 2.278059 7 O 2.375159 3.387928 2.373195 3.382022 1.408620 8 O 3.533639 4.561457 2.502432 2.918362 3.405205 9 O 2.515146 2.942313 3.544459 4.575130 1.219867 10 C 2.548780 2.400076 2.895823 3.087458 3.756969 11 H 3.248686 2.732443 3.726845 3.754369 4.525454 12 C 2.104631 2.169766 2.887138 3.527699 2.825204 13 H 2.653546 2.401175 3.746531 4.426187 3.112089 14 C 2.459094 3.082832 2.868178 3.719112 2.545179 15 H 2.105497 2.912299 2.646638 3.682728 1.591608 16 H 3.487970 3.995800 3.986798 4.833102 3.329385 17 C 3.055010 3.850392 2.706662 3.302525 3.368182 18 H 3.367815 4.345623 2.832075 3.515683 3.308114 19 H 4.098573 4.789160 3.783164 4.253427 4.397947 20 C 2.903149 3.548984 2.130548 2.228629 3.778387 21 H 3.726900 4.434557 2.631277 2.443244 4.520503 22 C 2.871560 3.072401 2.489780 2.334804 4.123888 23 H 3.636370 3.679182 3.102287 2.548097 5.006668 6 7 8 9 10 6 C 0.000000 7 O 1.409142 0.000000 8 O 1.218578 2.237289 0.000000 9 O 3.408962 2.244311 4.443251 0.000000 10 C 4.151397 4.525113 5.156819 4.533682 0.000000 11 H 5.089794 5.439230 6.115668 5.179713 1.099063 12 C 3.797164 3.746761 4.903192 3.400937 1.392798 13 H 4.597259 4.277043 5.758087 3.301350 2.163611 14 C 3.191699 3.009548 4.143995 3.174720 2.531143 15 H 2.614126 2.038489 3.622957 2.201647 3.232322 16 H 4.170811 3.790593 5.035559 3.640261 3.261761 17 C 2.876635 3.266642 3.490931 4.281392 2.879427 18 H 2.396081 2.754155 2.739167 4.220391 3.863410 19 H 3.947474 4.304042 4.413572 5.199318 3.370935 20 C 2.838712 3.727496 3.408942 4.882119 2.408786 21 H 3.035989 4.170192 3.208285 5.679691 3.427482 22 C 3.705299 4.483880 4.472868 5.142282 1.404761 23 H 4.383850 5.326151 5.023170 6.053493 2.170229 11 12 13 14 15 11 H 0.000000 12 C 2.170940 0.000000 13 H 2.503114 1.102287 0.000000 14 C 3.522611 1.494181 2.212652 0.000000 15 H 4.180632 2.106876 2.599968 1.117878 0.000000 16 H 4.131870 2.150353 2.481730 1.123075 1.811195 17 C 3.968868 2.534391 3.520325 1.520780 2.137044 18 H 4.962362 3.388476 4.301017 2.150715 2.243834 19 H 4.374804 3.131837 4.029670 2.172444 2.999633 20 C 3.399045 2.780045 3.882177 2.522776 3.057422 21 H 4.334179 3.878893 4.980363 3.486514 3.900212 22 C 2.160873 2.422522 3.420273 2.929278 3.589141 23 H 2.480628 3.406234 4.311556 4.026767 4.641869 16 17 18 19 20 16 H 0.000000 17 C 2.187636 0.000000 18 H 2.733909 1.123806 0.000000 19 H 2.337782 1.123812 1.813934 0.000000 20 C 3.421093 1.497297 2.150879 2.141633 0.000000 21 H 4.329908 2.192663 2.439040 2.632633 1.102482 22 C 3.799626 2.512095 3.396632 3.004637 1.389991 23 H 4.886801 3.506467 4.309221 3.907019 2.170133 21 22 23 21 H 0.000000 22 C 2.187741 0.000000 23 H 2.545373 1.098705 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 -0.170326 -0.692084 -1.031304 2 1 0 0.339698 -1.376814 -1.719588 3 6 0 -0.149144 0.710155 -1.024984 4 1 0 0.372963 1.387379 -1.710812 5 6 0 -1.383019 -1.116564 -0.235657 6 6 0 -1.359946 1.161153 -0.267737 7 8 0 -2.058956 0.035463 0.211730 8 8 0 -1.856775 2.249668 -0.037025 9 8 0 -1.908762 -2.193173 -0.006348 10 6 0 2.336300 -0.704483 -0.569840 11 1 0 3.026716 -1.227433 -1.246440 12 6 0 1.396431 -1.412700 0.175119 13 1 0 1.374369 -2.513629 0.125067 14 6 0 0.625310 -0.790365 1.293443 15 1 0 -0.457221 -0.912758 1.042849 16 1 0 0.823322 -1.350098 2.246747 17 6 0 0.878046 0.697722 1.479162 18 1 0 -0.095329 1.179827 1.767356 19 1 0 1.599039 0.853774 2.326965 20 6 0 1.422686 1.366073 0.254999 21 1 0 1.330291 2.464653 0.262116 22 6 0 2.302346 0.699720 -0.590134 23 1 0 2.889989 1.247675 -1.339516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2511945 0.9197648 0.6841056 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4115809656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.001472 -0.003650 -0.002794 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.164934607051E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 -0.010387297 -0.001453558 0.030933187 2 1 0.002106538 0.002023957 0.016007559 3 6 0.006387361 -0.000515012 0.018377979 4 1 0.001639737 -0.002953832 0.013899359 5 6 -0.021508998 -0.002802918 0.033126951 6 6 -0.009093139 -0.001694931 0.002875637 7 8 0.002359352 0.006544985 0.010200170 8 8 0.002613435 0.002015157 -0.000768257 9 8 0.003321548 -0.005417036 0.004557147 10 6 0.005469544 -0.002164041 -0.008450594 11 1 0.000095267 -0.001715259 0.000205097 12 6 -0.007098099 0.011801225 -0.017093521 13 1 0.000767311 0.000680653 0.002306584 14 6 -0.004273825 0.002249815 -0.033828594 15 1 0.026253855 -0.004160130 -0.037043639 16 1 -0.000558449 0.001976006 -0.000757020 17 6 -0.004812172 -0.001885384 -0.004094282 18 1 0.001292893 0.002486108 -0.002465279 19 1 -0.000732138 0.001039144 0.000023842 20 6 0.004110218 -0.007528116 -0.013132499 21 1 -0.003110369 -0.000946541 0.002349068 22 6 0.005477586 0.001633303 -0.016124803 23 1 -0.000320159 0.000786406 -0.001104092 ------------------------------------------------------------------- Cartesian Forces: Max 0.037043639 RMS 0.010945269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052246973 RMS 0.006681081 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 --- -0.00026 0.00716 0.00809 0.00957 0.01441 Eigenvalues --- 0.01750 0.01913 0.02087 0.02158 0.02342 Eigenvalues --- 0.02852 0.03043 0.03233 0.03314 0.03734 Eigenvalues --- 0.04014 0.04457 0.04719 0.05148 0.05834 Eigenvalues --- 0.06652 0.07026 0.07210 0.07410 0.07649 Eigenvalues --- 0.08097 0.08483 0.09153 0.09796 0.10524 Eigenvalues --- 0.11627 0.12369 0.13558 0.15232 0.15812 Eigenvalues --- 0.15900 0.17234 0.18708 0.19252 0.24792 Eigenvalues --- 0.24970 0.25072 0.27679 0.29290 0.29696 Eigenvalues --- 0.31291 0.31301 0.31355 0.31434 0.32082 Eigenvalues --- 0.32681 0.32683 0.33034 0.33054 0.34078 Eigenvalues --- 0.34079 0.37354 0.38803 0.41276 0.43168 Eigenvalues --- 0.43575 0.96168 0.961711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R10 D65 D64 D55 D2 1 0.49030 0.21345 0.19995 -0.19555 -0.19293 D63 D4 D92 D10 A38 1 0.19228 0.18644 0.17814 0.17732 -0.17265 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00760 0.00760 0.03867 -0.00026 2 R2 0.05870 0.05870 0.00390 0.00716 3 R3 0.00676 0.00676 0.00094 0.00809 4 R4 -0.14184 -0.14184 0.01452 0.00957 5 R5 0.00727 0.00727 0.00211 0.01441 6 R6 0.00089 0.00089 0.00799 0.01750 7 R7 -0.14645 -0.14645 0.00188 0.01913 8 R8 -0.00150 -0.00150 -0.00298 0.02087 9 R9 0.00254 0.00254 -0.00701 0.02158 10 R10 0.49030 0.49030 0.00810 0.02342 11 R11 -0.00232 -0.00232 -0.00717 0.02852 12 R12 0.00173 0.00173 -0.00598 0.03043 13 R13 -0.00123 -0.00123 -0.00203 0.03233 14 R14 0.05141 0.05141 0.00050 0.03314 15 R15 -0.04202 -0.04202 -0.00757 0.03734 16 R16 0.00344 0.00344 0.00460 0.04014 17 R17 0.01782 0.01782 0.00563 0.04457 18 R18 -0.00255 -0.00255 -0.00768 0.04719 19 R19 -0.00072 -0.00072 -0.00867 0.05148 20 R20 0.00243 0.00243 0.01980 0.05834 21 R21 -0.00010 -0.00010 -0.00213 0.06652 22 R22 -0.00228 -0.00228 -0.00487 0.07026 23 R23 0.01595 0.01595 0.00924 0.07210 24 R24 0.00356 0.00356 -0.00178 0.07410 25 R25 0.04848 0.04848 0.00223 0.07649 26 R26 -0.00145 -0.00145 0.00984 0.08097 27 A1 -0.03253 -0.03253 -0.00031 0.08483 28 A2 -0.01429 -0.01429 0.00396 0.09153 29 A3 0.11932 0.11932 -0.00051 0.09796 30 A4 -0.00946 -0.00946 -0.00059 0.10524 31 A5 -0.00887 -0.00887 0.00154 0.11627 32 A6 0.04534 0.04534 0.00163 0.12369 33 A7 -0.03471 -0.03471 -0.00076 0.13558 34 A8 -0.01117 -0.01117 0.00174 0.15232 35 A9 0.00332 0.00332 -0.00046 0.15812 36 A10 -0.02096 -0.02096 0.00068 0.15900 37 A11 0.11090 0.11090 0.00133 0.17234 38 A12 0.05498 0.05498 0.00078 0.18708 39 A13 0.00549 0.00549 0.00276 0.19252 40 A14 -0.00577 -0.00577 0.00142 0.24792 41 A15 0.01122 0.01122 0.00121 0.24970 42 A16 -0.00277 -0.00277 -0.00301 0.25072 43 A17 0.01709 0.01709 -0.00017 0.27679 44 A18 0.00384 0.00384 0.00036 0.29290 45 A19 0.00923 0.00923 -0.00467 0.29696 46 A20 -0.00568 -0.00568 -0.00064 0.31291 47 A21 -0.00420 -0.00420 0.00019 0.31301 48 A22 0.00539 0.00539 0.00041 0.31355 49 A23 -0.01083 -0.01083 -0.00031 0.31434 50 A24 0.01588 0.01588 0.00832 0.32082 51 A25 -0.01048 -0.01048 -0.00049 0.32681 52 A26 0.05611 0.05611 -0.00077 0.32683 53 A27 -0.02939 -0.02939 -0.00146 0.33034 54 A28 0.11493 0.11493 -0.00002 0.33054 55 A29 -0.01819 -0.01819 0.00046 0.34078 56 A30 -0.02029 -0.02029 0.00005 0.34079 57 A31 0.00117 0.00117 -0.00228 0.37354 58 A32 -0.00103 -0.00103 -0.00485 0.38803 59 A33 0.00125 0.00125 0.00157 0.41276 60 A34 -0.00775 -0.00775 -0.00152 0.43168 61 A35 0.00643 0.00643 0.00296 0.43575 62 A36 -0.01282 -0.01282 0.00363 0.96168 63 A37 0.01377 0.01377 -0.00030 0.96171 64 A38 -0.17265 -0.17265 0.000001000.00000 65 A39 -0.00559 -0.00559 0.000001000.00000 66 A40 0.00397 0.00397 0.000001000.00000 67 A41 -0.01241 -0.01241 0.000001000.00000 68 A42 0.00652 0.00652 0.000001000.00000 69 A43 0.00217 0.00217 0.000001000.00000 70 A44 0.00621 0.00621 0.000001000.00000 71 A45 0.08908 0.08908 0.000001000.00000 72 A46 -0.01048 -0.01048 0.000001000.00000 73 A47 0.06241 0.06241 0.000001000.00000 74 A48 -0.01232 -0.01232 0.000001000.00000 75 A49 -0.03049 -0.03049 0.000001000.00000 76 A50 -0.00362 -0.00362 0.000001000.00000 77 A51 -0.01694 -0.01694 0.000001000.00000 78 A52 0.02259 0.02259 0.000001000.00000 79 A53 -0.00916 -0.00916 0.000001000.00000 80 D1 0.00351 0.00351 0.000001000.00000 81 D2 -0.19293 -0.19293 0.000001000.00000 82 D3 -0.13379 -0.13379 0.000001000.00000 83 D4 0.18644 0.18644 0.000001000.00000 84 D5 -0.01001 -0.01001 0.000001000.00000 85 D6 0.04914 0.04914 0.000001000.00000 86 D7 0.14282 0.14282 0.000001000.00000 87 D8 -0.05363 -0.05363 0.000001000.00000 88 D9 0.00552 0.00552 0.000001000.00000 89 D10 0.17732 0.17732 0.000001000.00000 90 D11 0.14044 0.14044 0.000001000.00000 91 D12 0.15585 0.15585 0.000001000.00000 92 D13 0.00440 0.00440 0.000001000.00000 93 D14 -0.03248 -0.03248 0.000001000.00000 94 D15 -0.01706 -0.01706 0.000001000.00000 95 D16 0.01047 0.01047 0.000001000.00000 96 D17 -0.02641 -0.02641 0.000001000.00000 97 D18 0.00311 0.00311 0.000001000.00000 98 D19 0.00751 0.00751 0.000001000.00000 99 D20 -0.02729 -0.02729 0.000001000.00000 100 D21 0.00401 0.00401 0.000001000.00000 101 D22 0.00841 0.00841 0.000001000.00000 102 D23 -0.02639 -0.02639 0.000001000.00000 103 D24 -0.00308 -0.00308 0.000001000.00000 104 D25 0.00132 0.00132 0.000001000.00000 105 D26 -0.03349 -0.03349 0.000001000.00000 106 D27 0.01291 0.01291 0.000001000.00000 107 D28 0.02997 0.02997 0.000001000.00000 108 D29 -0.16963 -0.16963 0.000001000.00000 109 D30 -0.15258 -0.15258 0.000001000.00000 110 D31 -0.01003 -0.01003 0.000001000.00000 111 D32 0.00702 0.00702 0.000001000.00000 112 D33 0.01528 0.01528 0.000001000.00000 113 D34 0.00127 0.00127 0.000001000.00000 114 D35 -0.01103 -0.01103 0.000001000.00000 115 D36 0.01863 0.01863 0.000001000.00000 116 D37 0.00461 0.00461 0.000001000.00000 117 D38 -0.00769 -0.00769 0.000001000.00000 118 D39 0.02889 0.02889 0.000001000.00000 119 D40 0.01487 0.01487 0.000001000.00000 120 D41 0.00258 0.00258 0.000001000.00000 121 D42 0.00364 0.00364 0.000001000.00000 122 D43 0.03381 0.03381 0.000001000.00000 123 D44 0.02092 0.02092 0.000001000.00000 124 D45 0.06741 0.06741 0.000001000.00000 125 D46 0.06508 0.06508 0.000001000.00000 126 D47 0.06438 0.06438 0.000001000.00000 127 D48 -0.01046 -0.01046 0.000001000.00000 128 D49 -0.02431 -0.02431 0.000001000.00000 129 D50 0.02226 0.02226 0.000001000.00000 130 D51 0.01813 0.01813 0.000001000.00000 131 D52 -0.15069 -0.15069 0.000001000.00000 132 D53 -0.02260 -0.02260 0.000001000.00000 133 D54 -0.02673 -0.02673 0.000001000.00000 134 D55 -0.19555 -0.19555 0.000001000.00000 135 D56 -0.05731 -0.05731 0.000001000.00000 136 D57 -0.02054 -0.02054 0.000001000.00000 137 D58 -0.01126 -0.01126 0.000001000.00000 138 D59 0.02551 0.02551 0.000001000.00000 139 D60 0.04937 0.04937 0.000001000.00000 140 D61 0.05704 0.05704 0.000001000.00000 141 D62 0.07054 0.07054 0.000001000.00000 142 D63 0.19228 0.19228 0.000001000.00000 143 D64 0.19995 0.19995 0.000001000.00000 144 D65 0.21345 0.21345 0.000001000.00000 145 D66 0.02671 0.02671 0.000001000.00000 146 D67 0.03437 0.03437 0.000001000.00000 147 D68 0.04788 0.04788 0.000001000.00000 148 D69 -0.02895 -0.02895 0.000001000.00000 149 D70 -0.03313 -0.03313 0.000001000.00000 150 D71 -0.04585 -0.04585 0.000001000.00000 151 D72 -0.05845 -0.05845 0.000001000.00000 152 D73 -0.05167 -0.05167 0.000001000.00000 153 D74 -0.04929 -0.04929 0.000001000.00000 154 D75 -0.04389 -0.04389 0.000001000.00000 155 D76 -0.03710 -0.03710 0.000001000.00000 156 D77 -0.03472 -0.03472 0.000001000.00000 157 D78 -0.05158 -0.05158 0.000001000.00000 158 D79 -0.04480 -0.04480 0.000001000.00000 159 D80 -0.04241 -0.04241 0.000001000.00000 160 D81 -0.02032 -0.02032 0.000001000.00000 161 D82 0.00954 0.00954 0.000001000.00000 162 D83 -0.14393 -0.14393 0.000001000.00000 163 D84 -0.00647 -0.00647 0.000001000.00000 164 D85 0.02339 0.02339 0.000001000.00000 165 D86 -0.13008 -0.13008 0.000001000.00000 166 D87 -0.01909 -0.01909 0.000001000.00000 167 D88 0.01077 0.01077 0.000001000.00000 168 D89 -0.14270 -0.14270 0.000001000.00000 169 D90 0.03704 0.03704 0.000001000.00000 170 D91 0.00184 0.00184 0.000001000.00000 171 D92 0.17814 0.17814 0.000001000.00000 172 D93 0.14295 0.14295 0.000001000.00000 173 D94 0.00980 0.00980 0.000001000.00000 174 D95 -0.02540 -0.02540 0.000001000.00000 RFO step: Lambda0=3.854525279D-02 Lambda=-2.40697668D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.02226200 RMS(Int)= 0.00079558 Iteration 2 RMS(Cart)= 0.00061390 RMS(Int)= 0.00036791 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00036791 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07243 -0.00238 0.00000 -0.00606 -0.00606 2.06637 R2 2.65018 -0.00052 0.00000 -0.03834 -0.03793 2.61225 R3 2.85584 -0.00173 0.00000 -0.00273 -0.00317 2.85267 R4 3.97718 0.04020 0.00000 0.18600 0.18588 4.16306 R5 2.07146 -0.00194 0.00000 -0.00522 -0.00522 2.06624 R6 2.83009 -0.00380 0.00000 -0.00282 -0.00283 2.82726 R7 4.02615 0.03585 0.00000 0.17731 0.17688 4.20303 R8 2.66191 0.00787 0.00000 0.00494 0.00467 2.66657 R9 2.30521 0.00697 0.00000 0.00061 0.00061 2.30582 R10 3.00770 0.05225 0.00000 -0.06609 -0.06556 2.94215 R11 2.66289 0.00097 0.00000 0.00043 -0.00001 2.66288 R12 2.30278 0.00266 0.00000 -0.00025 -0.00025 2.30253 R13 2.07693 0.00073 0.00000 0.00109 0.00109 2.07802 R14 2.63201 -0.00861 0.00000 -0.03657 -0.03664 2.59536 R15 2.65461 -0.00465 0.00000 0.02761 0.02757 2.68218 R16 2.08302 -0.00069 0.00000 -0.00172 -0.00172 2.08131 R17 2.82359 0.00151 0.00000 -0.00562 -0.00537 2.81822 R18 2.11248 0.01699 0.00000 0.01072 0.01153 2.12401 R19 2.12230 -0.00066 0.00000 -0.00063 -0.00063 2.12167 R20 2.87386 -0.00368 0.00000 -0.00140 -0.00122 2.87263 R21 2.12369 0.00077 0.00000 0.00061 0.00061 2.12429 R22 2.12370 0.00007 0.00000 0.00144 0.00144 2.12514 R23 2.82948 -0.00067 0.00000 -0.00778 -0.00771 2.82177 R24 2.08339 -0.00083 0.00000 -0.00202 -0.00202 2.08137 R25 2.62670 -0.00528 0.00000 -0.03407 -0.03404 2.59266 R26 2.07625 0.00058 0.00000 0.00117 0.00117 2.07742 A1 2.23965 0.00009 0.00000 0.01905 0.01778 2.25743 A2 2.12732 -0.00122 0.00000 0.00237 0.00069 2.12801 A3 1.36920 0.00704 0.00000 -0.03938 -0.03867 1.33053 A4 1.86564 0.00007 0.00000 0.00392 0.00366 1.86930 A5 1.90554 -0.00511 0.00000 -0.00902 -0.00906 1.89647 A6 1.77154 0.00053 0.00000 -0.02325 -0.02367 1.74788 A7 2.24223 -0.00188 0.00000 0.01553 0.01432 2.25655 A8 1.86625 0.00252 0.00000 0.00937 0.00923 1.87548 A9 1.89829 -0.00470 0.00000 -0.00854 -0.00829 1.89000 A10 2.11226 -0.00246 0.00000 0.00220 0.00056 2.11281 A11 1.40431 0.00659 0.00000 -0.03935 -0.03900 1.36531 A12 1.77214 0.00197 0.00000 -0.02229 -0.02266 1.74948 A13 1.89923 -0.00125 0.00000 -0.00304 -0.00273 1.89649 A14 2.33603 0.00051 0.00000 0.00246 0.00233 2.33836 A15 1.49090 0.00430 0.00000 -0.00267 -0.00296 1.48794 A16 2.04348 0.00030 0.00000 -0.00088 -0.00117 2.04231 A17 1.48998 0.00263 0.00000 0.00727 0.00818 1.49816 A18 1.78514 -0.00249 0.00000 0.00920 0.00885 1.79399 A19 1.90978 0.00005 0.00000 -0.00505 -0.00489 1.90489 A20 2.33833 0.00136 0.00000 0.00406 0.00399 2.34231 A21 2.03411 -0.00142 0.00000 0.00100 0.00092 2.03503 A22 1.88307 -0.00137 0.00000 -0.00506 -0.00522 1.87786 A23 2.10741 -0.00100 0.00000 0.00378 0.00398 2.11139 A24 2.07364 0.00185 0.00000 -0.00610 -0.00591 2.06773 A25 2.09405 -0.00089 0.00000 0.00342 0.00299 2.09704 A26 1.59245 0.00245 0.00000 -0.01915 -0.01898 1.57346 A27 1.87658 -0.00530 0.00000 0.00271 0.00291 1.87950 A28 1.47287 0.00881 0.00000 -0.03013 -0.03026 1.44261 A29 2.09102 -0.00038 0.00000 0.00626 0.00608 2.09710 A30 2.13742 0.00131 0.00000 0.00922 0.00821 2.14564 A31 2.02600 -0.00241 0.00000 -0.00311 -0.00328 2.02272 A32 1.86125 0.00010 0.00000 -0.00143 -0.00149 1.85976 A33 1.91425 0.00136 0.00000 0.00553 0.00597 1.92021 A34 1.99675 -0.00252 0.00000 -0.00224 -0.00301 1.99374 A35 1.88226 0.00076 0.00000 -0.00338 -0.00389 1.87837 A36 1.87072 -0.00168 0.00000 0.00089 0.00182 1.87253 A37 1.93341 0.00199 0.00000 0.00025 0.00024 1.93365 A38 2.43008 -0.00862 0.00000 0.07345 0.07430 2.50438 A39 1.88299 0.00069 0.00000 0.00740 0.00738 1.89037 A40 1.91200 0.00190 0.00000 -0.00222 -0.00211 1.90989 A41 1.97946 -0.00102 0.00000 0.00560 0.00533 1.98479 A42 1.87827 -0.00107 0.00000 -0.00569 -0.00570 1.87256 A43 1.91053 0.00066 0.00000 0.00487 0.00497 1.91550 A44 1.89804 -0.00115 0.00000 -0.01039 -0.01042 1.88762 A45 1.65630 0.00866 0.00000 -0.01691 -0.01704 1.63927 A46 1.82226 -0.00567 0.00000 -0.00818 -0.00812 1.81414 A47 1.52480 0.00334 0.00000 -0.01890 -0.01871 1.50609 A48 1.99219 0.00048 0.00000 0.00874 0.00857 2.00075 A49 2.10984 -0.00139 0.00000 0.00692 0.00632 2.11616 A50 2.13490 -0.00117 0.00000 -0.00129 -0.00164 2.13326 A51 2.07798 0.00036 0.00000 0.00587 0.00554 2.08352 A52 2.08916 0.00014 0.00000 -0.01052 -0.01034 2.07881 A53 2.11075 -0.00066 0.00000 0.00423 0.00438 2.11514 D1 0.01047 -0.00026 0.00000 -0.00246 -0.00244 0.00803 D2 2.77550 -0.00587 0.00000 0.07589 0.07650 2.85200 D3 -1.60675 -0.00451 0.00000 0.05101 0.05122 -1.55552 D4 -2.79405 0.00341 0.00000 -0.08378 -0.08441 -2.87846 D5 -0.02902 -0.00220 0.00000 -0.00543 -0.00547 -0.03449 D6 1.87192 -0.00084 0.00000 -0.03031 -0.03074 1.84117 D7 1.58598 0.00503 0.00000 -0.05498 -0.05511 1.53087 D8 -1.93218 -0.00058 0.00000 0.02337 0.02383 -1.90835 D9 -0.03124 0.00078 0.00000 -0.00151 -0.00145 -0.03269 D10 -2.82090 0.00679 0.00000 -0.06726 -0.06699 -2.88789 D11 0.21303 0.00159 0.00000 -0.08499 -0.08477 0.12826 D12 2.00458 0.00234 0.00000 -0.07442 -0.07497 1.92961 D13 0.01015 0.00370 0.00000 0.01156 0.01153 0.02168 D14 3.04408 -0.00151 0.00000 -0.00616 -0.00625 3.03783 D15 -1.44756 -0.00076 0.00000 0.00441 0.00355 -1.44401 D16 2.00579 -0.00170 0.00000 -0.00688 -0.00709 1.99870 D17 -1.24347 -0.00691 0.00000 -0.02461 -0.02487 -1.26834 D18 1.22967 0.00043 0.00000 0.00537 0.00524 1.23491 D19 -0.89762 0.00107 0.00000 0.00543 0.00536 -0.89227 D20 -2.91540 0.00117 0.00000 0.01771 0.01772 -2.89767 D21 -0.98340 -0.00162 0.00000 -0.00367 -0.00372 -0.98711 D22 -3.11069 -0.00098 0.00000 -0.00360 -0.00360 -3.11429 D23 1.15472 -0.00089 0.00000 0.00868 0.00877 1.16349 D24 -2.94914 -0.00007 0.00000 0.00597 0.00599 -2.94314 D25 1.20675 0.00057 0.00000 0.00604 0.00611 1.21286 D26 -0.81102 0.00066 0.00000 0.01832 0.01848 -0.79254 D27 0.03936 0.00000 0.00000 -0.00246 -0.00237 0.03698 D28 -3.05179 0.00022 0.00000 -0.00268 -0.00266 -3.05446 D29 2.83832 -0.00507 0.00000 0.07215 0.07212 2.91044 D30 -0.25283 -0.00485 0.00000 0.07193 0.07183 -0.18100 D31 -1.94875 0.00345 0.00000 0.01305 0.01312 -1.93563 D32 1.24329 0.00367 0.00000 0.01283 0.01283 1.25612 D33 -1.04241 -0.00011 0.00000 -0.00062 -0.00067 -1.04308 D34 -3.07537 -0.00220 0.00000 -0.00245 -0.00250 -3.07787 D35 1.06566 -0.00128 0.00000 0.00500 0.00492 1.07058 D36 3.01498 0.00014 0.00000 -0.00484 -0.00476 3.01022 D37 0.98203 -0.00195 0.00000 -0.00667 -0.00659 0.97544 D38 -1.16013 -0.00103 0.00000 0.00078 0.00083 -1.15930 D39 0.92164 0.00189 0.00000 -0.00333 -0.00331 0.91833 D40 -1.11132 -0.00020 0.00000 -0.00517 -0.00514 -1.11646 D41 3.02971 0.00072 0.00000 0.00229 0.00228 3.03199 D42 0.01454 -0.00374 0.00000 -0.01307 -0.01293 0.00161 D43 -3.03990 0.00044 0.00000 0.00101 0.00115 -3.03875 D44 1.47290 0.00190 0.00000 -0.01299 -0.01289 1.46000 D45 -0.25801 0.00112 0.00000 -0.03369 -0.03363 -0.29164 D46 -2.16631 0.00317 0.00000 -0.03010 -0.03027 -2.19659 D47 2.07949 0.00237 0.00000 -0.03085 -0.03102 2.04847 D48 -0.03279 0.00242 0.00000 0.01012 0.00998 -0.02282 D49 3.06823 0.00233 0.00000 0.01044 0.01034 3.07857 D50 -1.88629 0.00486 0.00000 0.01307 0.01281 -1.87347 D51 0.05217 0.00005 0.00000 0.00587 0.00585 0.05801 D52 2.92841 -0.00708 0.00000 0.06141 0.06166 2.99007 D53 1.11737 0.00476 0.00000 0.02194 0.02178 1.13914 D54 3.05582 -0.00005 0.00000 0.01475 0.01481 3.07063 D55 -0.35112 -0.00719 0.00000 0.07029 0.07063 -0.28050 D56 3.13180 -0.00216 0.00000 0.00743 0.00743 3.13923 D57 0.09961 -0.00050 0.00000 0.01143 0.01138 0.11100 D58 0.12549 -0.00184 0.00000 -0.00203 -0.00207 0.12342 D59 -2.90670 -0.00018 0.00000 0.00197 0.00188 -2.90481 D60 0.60568 -0.00356 0.00000 -0.03584 -0.03496 0.57072 D61 2.63942 -0.00191 0.00000 -0.03777 -0.03732 2.60210 D62 -1.45921 -0.00007 0.00000 -0.03467 -0.03446 -1.49367 D63 2.13975 0.00484 0.00000 -0.07906 -0.07861 2.06114 D64 -2.10970 0.00649 0.00000 -0.08100 -0.08097 -2.19067 D65 0.07486 0.00833 0.00000 -0.07789 -0.07812 -0.00326 D66 -1.25799 -0.00179 0.00000 -0.02420 -0.02375 -1.28174 D67 0.77575 -0.00014 0.00000 -0.02614 -0.02611 0.74964 D68 2.96031 0.00171 0.00000 -0.02303 -0.02325 2.93706 D69 -0.42001 0.00067 0.00000 0.01974 0.02047 -0.39954 D70 -2.47495 -0.00136 0.00000 0.01575 0.01626 -2.45869 D71 1.72579 -0.00320 0.00000 0.01678 0.01708 1.74286 D72 2.49312 -0.00119 0.00000 0.04126 0.04125 2.53436 D73 -1.75017 -0.00105 0.00000 0.03743 0.03744 -1.71274 D74 0.37390 -0.00184 0.00000 0.02629 0.02613 0.40003 D75 0.43361 0.00132 0.00000 0.04376 0.04365 0.47726 D76 2.47350 0.00146 0.00000 0.03994 0.03984 2.51335 D77 -1.68561 0.00066 0.00000 0.02879 0.02854 -1.65708 D78 -1.61564 0.00031 0.00000 0.04716 0.04713 -1.56852 D79 0.42425 0.00044 0.00000 0.04333 0.04332 0.46757 D80 2.54832 -0.00035 0.00000 0.03219 0.03201 2.58033 D81 0.95091 0.00244 0.00000 0.00540 0.00544 0.95635 D82 2.83911 0.00052 0.00000 -0.01015 -0.01026 2.82885 D83 -0.61739 -0.00653 0.00000 0.03700 0.03715 -0.58024 D84 -1.15281 0.00177 0.00000 -0.01124 -0.01125 -1.16405 D85 0.73539 -0.00014 0.00000 -0.02678 -0.02695 0.70845 D86 -2.72110 -0.00719 0.00000 0.02037 0.02046 -2.70064 D87 3.08276 0.00335 0.00000 -0.00120 -0.00123 3.08153 D88 -1.31223 0.00143 0.00000 -0.01675 -0.01693 -1.32916 D89 1.51446 -0.00562 0.00000 0.03040 0.03047 1.54493 D90 -1.26977 -0.00349 0.00000 -0.01995 -0.01983 -1.28960 D91 1.76101 -0.00512 0.00000 -0.02495 -0.02481 1.73620 D92 0.37318 0.00860 0.00000 -0.05094 -0.05109 0.32209 D93 -2.87922 0.00697 0.00000 -0.05594 -0.05607 -2.93530 D94 -3.10943 0.00125 0.00000 0.00211 0.00195 -3.10749 D95 -0.07865 -0.00037 0.00000 -0.00289 -0.00304 -0.08168 Item Value Threshold Converged? Maximum Force 0.052247 0.000450 NO RMS Force 0.006681 0.000300 NO Maximum Displacement 0.121781 0.001800 NO RMS Displacement 0.022373 0.001200 NO Predicted change in Energy=-8.590972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006009 -0.778183 2.663265 2 1 0 -0.824155 -1.489814 2.653525 3 6 0 -0.024241 0.602971 2.711890 4 1 0 -0.885135 1.275504 2.757691 5 6 0 1.417864 -1.203004 2.987282 6 6 0 1.340543 1.068013 3.111240 7 8 0 2.187390 -0.049712 3.249813 8 8 0 1.825542 2.155359 3.370213 9 8 0 1.957614 -2.282356 3.167652 10 6 0 -1.291430 -0.716251 0.411958 11 1 0 -2.253968 -1.241698 0.330493 12 6 0 -0.116308 -1.412164 0.557014 13 1 0 -0.119567 -2.513386 0.538679 14 6 0 1.224568 -0.763545 0.483308 15 1 0 1.710606 -0.918087 1.484912 16 1 0 1.859345 -1.279439 -0.285757 17 6 0 1.179877 0.734532 0.229196 18 1 0 2.029217 1.213155 0.788842 19 1 0 1.346418 0.933467 -0.865040 20 6 0 -0.109953 1.373062 0.627076 21 1 0 -0.063162 2.467022 0.746122 22 6 0 -1.300169 0.698832 0.521598 23 1 0 -2.261653 1.220990 0.628425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093474 0.000000 3 C 1.382341 2.241209 0.000000 4 H 2.240689 2.767951 1.093406 0.000000 5 C 1.509567 2.284799 2.327456 3.391094 0.000000 6 C 2.321660 3.381997 1.496122 2.263116 2.275712 7 O 2.373422 3.390997 2.367840 3.382128 1.411090 8 O 3.523655 4.563094 2.502997 2.914978 3.404620 9 O 2.515095 2.937804 3.529955 4.572489 1.220190 10 C 2.599148 2.416891 2.938673 3.103970 3.769548 11 H 3.280880 2.739052 3.747738 3.755171 4.532370 12 C 2.202995 2.214144 2.951735 3.557757 2.881603 13 H 2.746009 2.452900 3.800475 4.457106 3.174343 14 C 2.497462 3.071576 2.897149 3.712329 2.549583 15 H 2.076954 2.849130 2.613195 3.629005 1.556917 16 H 3.518927 3.985575 4.009645 4.829336 3.303563 17 C 3.096928 3.852431 2.762423 3.309110 3.379012 18 H 3.401802 4.350266 2.878737 3.517627 3.323359 19 H 4.144319 4.792074 3.844784 4.268606 4.405678 20 C 2.964350 3.579474 2.224149 2.269349 3.813255 21 H 3.769825 4.458009 2.709326 2.478258 4.548112 22 C 2.911084 3.092227 2.536643 2.346255 4.133313 23 H 3.644113 3.676395 3.119100 2.536049 4.997879 6 7 8 9 10 6 C 0.000000 7 O 1.409135 0.000000 8 O 1.218446 2.237804 0.000000 9 O 3.407188 2.245940 4.444298 0.000000 10 C 4.170972 4.538709 5.168455 4.539033 0.000000 11 H 5.097827 5.446919 6.117377 5.183616 1.099642 12 C 3.846786 3.796639 4.940859 3.445841 1.373408 13 H 4.645042 4.329202 5.796397 3.358505 2.149189 14 C 3.205321 3.014985 4.149144 3.170150 2.517454 15 H 2.593546 2.023926 3.607443 2.180334 3.194399 16 H 4.161643 3.757672 5.016483 3.597434 3.275877 17 C 2.905718 3.279367 3.507366 4.282640 2.871504 18 H 2.426699 2.770601 2.755486 4.228766 3.858931 19 H 3.978560 4.313455 4.433954 5.194004 3.363114 20 C 2.892760 3.765743 3.447163 4.908303 2.409853 21 H 3.085676 4.203261 3.248106 5.701222 3.428343 22 C 3.716974 4.490717 4.472823 5.148032 1.419351 23 H 4.377624 5.317926 5.009552 6.043453 2.177405 11 12 13 14 15 11 H 0.000000 12 C 2.156377 0.000000 13 H 2.493231 1.101379 0.000000 14 C 3.514570 1.491338 2.207195 0.000000 15 H 4.141890 2.107776 2.605737 1.123978 0.000000 16 H 4.159391 2.151995 2.473543 1.122742 1.813275 17 C 3.963211 2.529004 3.511881 1.520133 2.142345 18 H 4.958030 3.398429 4.308940 2.155958 2.264557 19 H 4.373034 3.108664 4.000042 2.170884 3.013828 20 C 3.394368 2.786114 3.887465 2.523233 3.049538 21 H 4.327469 3.884156 4.985045 3.487676 3.892432 22 C 2.170694 2.420555 3.422346 2.917929 3.550656 23 H 2.480657 3.397220 4.306060 4.014122 4.592174 16 17 18 19 20 16 H 0.000000 17 C 2.186992 0.000000 18 H 2.719678 1.124127 0.000000 19 H 2.344273 1.124573 1.811013 0.000000 20 C 3.427414 1.493215 2.151229 2.130886 0.000000 21 H 4.335525 2.194056 2.439684 2.633354 1.101413 22 C 3.814172 2.497479 3.379461 2.997039 1.371979 23 H 4.906170 3.498594 4.293875 3.915519 2.157068 21 22 23 21 H 0.000000 22 C 2.169584 0.000000 23 H 2.529785 1.099324 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 -0.211833 -0.681719 -1.067353 2 1 0 0.321638 -1.376002 -1.722384 3 6 0 -0.198537 0.700531 -1.058724 4 1 0 0.343371 1.391835 -1.709855 5 6 0 -1.387937 -1.119627 -0.228420 6 6 0 -1.381405 1.155800 -0.263781 7 8 0 -2.063584 0.028744 0.236254 8 8 0 -1.870131 2.243930 -0.015322 9 8 0 -1.900525 -2.200170 0.013540 10 6 0 2.341353 -0.698235 -0.581005 11 1 0 3.019629 -1.207221 -1.281067 12 6 0 1.449317 -1.410398 0.182764 13 1 0 1.441105 -2.510986 0.141837 14 6 0 0.644383 -0.793314 1.276097 15 1 0 -0.434810 -0.910936 0.984836 16 1 0 0.801281 -1.357236 2.234180 17 6 0 0.898968 0.691915 1.476308 18 1 0 -0.068641 1.178689 1.777051 19 1 0 1.623438 0.836292 2.324225 20 6 0 1.453378 1.374365 0.269418 21 1 0 1.356744 2.471502 0.277394 22 6 0 2.295145 0.720301 -0.594268 23 1 0 2.853167 1.266310 -1.368219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2460546 0.9083296 0.6791244 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 474.4280858738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.001198 -0.004270 -0.002241 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) = -0.808333298556E-02 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008857142 0.007616363 0.041469721 2 1 0.001401621 0.000555359 0.010163493 3 6 0.003265956 -0.008106661 0.028950631 4 1 0.000774306 -0.001299343 0.009289945 5 6 -0.016526055 -0.005492494 0.036275375 6 6 -0.005011402 0.000085715 0.001810576 7 8 0.002580074 0.006378870 0.010845344 8 8 0.001878372 0.001477724 -0.000624443 9 8 0.003027098 -0.005375181 0.005085805 10 6 0.006224323 -0.008746202 -0.005715485 11 1 -0.000103349 -0.000890553 -0.000281544 12 6 -0.008963959 0.004579276 -0.030804186 13 1 0.000834902 -0.000167370 0.002725951 14 6 -0.004594312 0.002891798 -0.026694432 15 1 0.024184799 -0.003046005 -0.043038480 16 1 -0.001090968 0.001586333 -0.000690762 17 6 -0.002460646 -0.001271431 -0.002722808 18 1 0.000885489 0.001540114 -0.001667139 19 1 -0.000498112 0.000876483 -0.000169584 20 6 -0.000641642 -0.001382579 -0.026109646 21 1 -0.001935579 -0.000361253 0.002779108 22 6 0.006095864 0.008282152 -0.009815148 23 1 -0.000469639 0.000268886 -0.001062293 ------------------------------------------------------------------- Cartesian Forces: Max 0.043038480 RMS 0.012139629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055812652 RMS 0.006967031 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 --- -0.02796 0.00690 0.00801 0.01277 0.01407 Eigenvalues --- 0.01881 0.01936 0.02076 0.02233 0.02501 Eigenvalues --- 0.02890 0.03041 0.03192 0.03253 0.03797 Eigenvalues --- 0.04052 0.04536 0.04806 0.05215 0.06661 Eigenvalues --- 0.06890 0.07213 0.07497 0.07722 0.07954 Eigenvalues --- 0.08546 0.09066 0.09806 0.10470 0.10581 Eigenvalues --- 0.11739 0.12731 0.13597 0.15433 0.15824 Eigenvalues --- 0.15927 0.17213 0.18707 0.19205 0.24802 Eigenvalues --- 0.24971 0.25096 0.27803 0.29479 0.29708 Eigenvalues --- 0.31300 0.31353 0.31376 0.31436 0.31994 Eigenvalues --- 0.32681 0.32685 0.33054 0.33062 0.34078 Eigenvalues --- 0.34079 0.37532 0.39203 0.41419 0.43512 Eigenvalues --- 0.43588 0.96171 0.961751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 D65 D4 D2 1 0.42029 0.40229 -0.19081 -0.18848 0.18708 D11 D12 D64 D63 D55 1 -0.18048 -0.17982 -0.17775 -0.17481 0.17058 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00548 -0.00658 0.02074 -0.02796 2 R2 0.04903 -0.08378 -0.00047 0.00690 3 R3 0.00858 0.01474 -0.00013 0.00801 4 R4 -0.05905 0.42029 0.00630 0.01277 5 R5 0.00542 -0.00481 0.00445 0.01407 6 R6 -0.00100 0.01481 0.00255 0.01881 7 R7 -0.06801 0.40229 -0.00242 0.01936 8 R8 0.00119 0.01048 0.00144 0.02076 9 R9 0.00362 0.00096 0.00269 0.02233 10 R10 0.54709 -0.05456 0.00855 0.02501 11 R11 -0.00187 0.00280 -0.00797 0.02890 12 R12 0.00205 -0.00207 -0.01150 0.03041 13 R13 -0.00070 0.00108 0.00445 0.03192 14 R14 0.04261 -0.07070 -0.00368 0.03253 15 R15 -0.03788 0.08809 -0.00891 0.03797 16 R16 0.00265 0.00121 0.00550 0.04052 17 R17 0.01602 -0.01027 0.00515 0.04536 18 R18 0.00025 0.01106 -0.00707 0.04806 19 R19 -0.00099 -0.00228 -0.00921 0.05215 20 R20 0.00163 0.00679 -0.00299 0.06661 21 R21 0.00036 -0.00052 0.01629 0.06890 22 R22 -0.00199 0.00386 0.00537 0.07213 23 R23 0.01472 -0.00682 0.00337 0.07497 24 R24 0.00267 -0.00007 -0.01548 0.07722 25 R25 0.03990 -0.06912 0.01052 0.07954 26 R26 -0.00098 0.00147 0.00279 0.08546 27 A1 -0.02231 0.02787 -0.02997 0.09066 28 A2 -0.00797 -0.00028 -0.00471 0.09806 29 A3 0.11857 -0.10966 0.06876 0.10470 30 A4 -0.00941 0.01473 -0.00615 0.10581 31 A5 -0.01533 -0.01065 0.01208 0.11739 32 A6 0.04192 -0.03672 -0.01047 0.12731 33 A7 -0.02592 0.03215 -0.00274 0.13597 34 A8 -0.00802 0.01215 0.00525 0.15433 35 A9 -0.00025 -0.01572 0.00030 0.15824 36 A10 -0.01726 0.00593 0.00272 0.15927 37 A11 0.10932 -0.10519 0.00261 0.17213 38 A12 0.05484 -0.04047 0.00418 0.18707 39 A13 0.00456 -0.01115 0.00652 0.19205 40 A14 -0.00709 0.00653 0.00284 0.24802 41 A15 0.01758 -0.02733 0.00130 0.24971 42 A16 -0.00324 0.00257 -0.00550 0.25096 43 A17 0.01715 0.02720 -0.00154 0.27803 44 A18 0.01425 0.01883 -0.00413 0.29479 45 A19 0.00861 -0.00709 -0.00695 0.29708 46 A20 -0.00503 0.00337 0.00033 0.31300 47 A21 -0.00447 0.00363 0.00265 0.31353 48 A22 0.00354 -0.00820 0.00684 0.31376 49 A23 -0.01186 0.01542 -0.00257 0.31436 50 A24 0.01361 -0.02190 0.01429 0.31994 51 A25 -0.00845 0.01015 -0.00019 0.32681 52 A26 0.05556 -0.05842 -0.00009 0.32685 53 A27 -0.03776 0.00946 -0.00023 0.33054 54 A28 0.12177 -0.07854 -0.00186 0.33062 55 A29 -0.01801 0.01837 0.00067 0.34078 56 A30 -0.01192 0.00638 0.00020 0.34079 57 A31 0.00096 0.00154 -0.00392 0.37532 58 A32 -0.00483 0.01752 -0.01003 0.39203 59 A33 0.00464 -0.00662 0.00056 0.41419 60 A34 -0.00838 0.00576 0.00927 0.43512 61 A35 0.00735 -0.00783 0.00270 0.43588 62 A36 -0.01788 0.00073 0.00475 0.96171 63 A37 0.01837 -0.00906 0.00536 0.96175 64 A38 -0.16883 0.14164 0.000001000.00000 65 A39 -0.00469 0.00711 0.000001000.00000 66 A40 0.00301 -0.01295 0.000001000.00000 67 A41 -0.01151 0.01438 0.000001000.00000 68 A42 0.00583 -0.00233 0.000001000.00000 69 A43 0.00471 0.00570 0.000001000.00000 70 A44 0.00368 -0.01289 0.000001000.00000 71 A45 0.10057 -0.05213 0.000001000.00000 72 A46 -0.02092 -0.01343 0.000001000.00000 73 A47 0.06165 -0.06562 0.000001000.00000 74 A48 -0.01107 0.00941 0.000001000.00000 75 A49 -0.02788 0.01768 0.000001000.00000 76 A50 -0.00054 0.00960 0.000001000.00000 77 A51 -0.01625 0.01333 0.000001000.00000 78 A52 0.02032 -0.02514 0.000001000.00000 79 A53 -0.00949 0.01477 0.000001000.00000 80 D1 0.00381 -0.00295 0.000001000.00000 81 D2 -0.19200 0.18708 0.000001000.00000 82 D3 -0.13321 0.13958 0.000001000.00000 83 D4 0.17912 -0.18848 0.000001000.00000 84 D5 -0.01669 0.00155 0.000001000.00000 85 D6 0.04209 -0.04595 0.000001000.00000 86 D7 0.14217 -0.14872 0.000001000.00000 87 D8 -0.05363 0.04131 0.000001000.00000 88 D9 0.00515 -0.00620 0.000001000.00000 89 D10 0.17313 -0.15912 0.000001000.00000 90 D11 0.11335 -0.18048 0.000001000.00000 91 D12 0.14934 -0.17982 0.000001000.00000 92 D13 0.01116 0.01441 0.000001000.00000 93 D14 -0.04863 -0.00695 0.000001000.00000 94 D15 -0.01264 -0.00629 0.000001000.00000 95 D16 0.00854 -0.00758 0.000001000.00000 96 D17 -0.05124 -0.02893 0.000001000.00000 97 D18 0.00953 -0.00128 0.000001000.00000 98 D19 0.01542 -0.00079 0.000001000.00000 99 D20 -0.02088 0.02045 0.000001000.00000 100 D21 0.00412 -0.00519 0.000001000.00000 101 D22 0.01002 -0.00469 0.000001000.00000 102 D23 -0.02629 0.01654 0.000001000.00000 103 D24 0.00128 -0.00191 0.000001000.00000 104 D25 0.00717 -0.00142 0.000001000.00000 105 D26 -0.02913 0.01982 0.000001000.00000 106 D27 0.01748 -0.01720 0.000001000.00000 107 D28 0.04101 -0.01487 0.000001000.00000 108 D29 -0.16087 0.15926 0.000001000.00000 109 D30 -0.13735 0.16159 0.000001000.00000 110 D31 -0.00254 0.01300 0.000001000.00000 111 D32 0.02098 0.01533 0.000001000.00000 112 D33 0.01962 0.00160 0.000001000.00000 113 D34 0.00408 0.01068 0.000001000.00000 114 D35 -0.00926 0.01843 0.000001000.00000 115 D36 0.01886 -0.00538 0.000001000.00000 116 D37 0.00332 0.00370 0.000001000.00000 117 D38 -0.01002 0.01145 0.000001000.00000 118 D39 0.03437 -0.00768 0.000001000.00000 119 D40 0.01883 0.00141 0.000001000.00000 120 D41 0.00548 0.00916 0.000001000.00000 121 D42 -0.00033 -0.02470 0.000001000.00000 122 D43 0.04835 -0.00800 0.000001000.00000 123 D44 0.02379 -0.04300 0.000001000.00000 124 D45 0.06018 -0.06212 0.000001000.00000 125 D46 0.05938 -0.05069 0.000001000.00000 126 D47 0.05850 -0.05987 0.000001000.00000 127 D48 -0.01043 0.02659 0.000001000.00000 128 D49 -0.02939 0.02478 0.000001000.00000 129 D50 0.04347 0.00586 0.000001000.00000 130 D51 0.02957 -0.01526 0.000001000.00000 131 D52 -0.13962 0.13861 0.000001000.00000 132 D53 -0.01682 0.03782 0.000001000.00000 133 D54 -0.03073 0.01671 0.000001000.00000 134 D55 -0.19991 0.17058 0.000001000.00000 135 D56 -0.07155 0.05136 0.000001000.00000 136 D57 -0.01744 0.02118 0.000001000.00000 137 D58 -0.01093 0.01752 0.000001000.00000 138 D59 0.04318 -0.01265 0.000001000.00000 139 D60 0.03209 -0.05138 0.000001000.00000 140 D61 0.04047 -0.05432 0.000001000.00000 141 D62 0.06238 -0.06738 0.000001000.00000 142 D63 0.18162 -0.17481 0.000001000.00000 143 D64 0.19001 -0.17775 0.000001000.00000 144 D65 0.21191 -0.19081 0.000001000.00000 145 D66 0.01706 -0.02515 0.000001000.00000 146 D67 0.02544 -0.02808 0.000001000.00000 147 D68 0.04735 -0.04115 0.000001000.00000 148 D69 -0.02163 0.01856 0.000001000.00000 149 D70 -0.02824 0.02116 0.000001000.00000 150 D71 -0.04417 0.03562 0.000001000.00000 151 D72 -0.04372 0.07047 0.000001000.00000 152 D73 -0.03775 0.06460 0.000001000.00000 153 D74 -0.03863 0.04837 0.000001000.00000 154 D75 -0.02071 0.04477 0.000001000.00000 155 D76 -0.01474 0.03889 0.000001000.00000 156 D77 -0.01562 0.02267 0.000001000.00000 157 D78 -0.02905 0.05868 0.000001000.00000 158 D79 -0.02308 0.05280 0.000001000.00000 159 D80 -0.02396 0.03658 0.000001000.00000 160 D81 -0.02713 0.02090 0.000001000.00000 161 D82 -0.00251 -0.01828 0.000001000.00000 162 D83 -0.15879 0.12841 0.000001000.00000 163 D84 -0.01659 -0.00240 0.000001000.00000 164 D85 0.00803 -0.04158 0.000001000.00000 165 D86 -0.14825 0.10510 0.000001000.00000 166 D87 -0.02822 0.00457 0.000001000.00000 167 D88 -0.00360 -0.03461 0.000001000.00000 168 D89 -0.15988 0.11207 0.000001000.00000 169 D90 0.03118 -0.06289 0.000001000.00000 170 D91 -0.02211 -0.03473 0.000001000.00000 171 D92 0.18727 -0.16428 0.000001000.00000 172 D93 0.13398 -0.13612 0.000001000.00000 173 D94 0.01696 -0.00626 0.000001000.00000 174 D95 -0.03633 0.02190 0.000001000.00000 RFO step: Lambda0=1.103554056D-02 Lambda=-5.30576050D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.569 Iteration 1 RMS(Cart)= 0.03754020 RMS(Int)= 0.00353093 Iteration 2 RMS(Cart)= 0.00421505 RMS(Int)= 0.00056894 Iteration 3 RMS(Cart)= 0.00000825 RMS(Int)= 0.00056884 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06637 -0.00152 0.00000 0.00051 0.00051 2.06688 R2 2.61225 -0.00160 0.00000 0.02854 0.02834 2.64058 R3 2.85267 0.00165 0.00000 -0.00304 -0.00410 2.84857 R4 4.16306 0.04625 0.00000 0.01145 0.01126 4.17431 R5 2.06624 -0.00102 0.00000 0.00039 0.00039 2.06663 R6 2.82726 -0.00059 0.00000 -0.00749 -0.00772 2.81954 R7 4.20303 0.04174 0.00000 0.00174 0.00090 4.20394 R8 2.66657 0.00790 0.00000 0.00582 0.00565 2.67223 R9 2.30582 0.00685 0.00000 0.00337 0.00337 2.30919 R10 2.94215 0.05581 0.00000 0.24968 0.25020 3.19234 R11 2.66288 0.00111 0.00000 -0.00082 -0.00144 2.66144 R12 2.30253 0.00193 0.00000 0.00168 0.00168 2.30421 R13 2.07802 0.00054 0.00000 0.00040 0.00040 2.07842 R14 2.59536 -0.00889 0.00000 0.01443 0.01465 2.61002 R15 2.68218 0.00233 0.00000 -0.02875 -0.02865 2.65353 R16 2.08131 0.00012 0.00000 -0.00048 -0.00048 2.08082 R17 2.81822 0.00180 0.00000 0.00909 0.00996 2.82818 R18 2.12401 0.01519 0.00000 0.01569 0.01703 2.14104 R19 2.12167 -0.00087 0.00000 -0.00022 -0.00022 2.12146 R20 2.87263 -0.00180 0.00000 -0.00558 -0.00494 2.86770 R21 2.12429 0.00049 0.00000 0.00090 0.00090 2.12519 R22 2.12514 0.00025 0.00000 -0.00102 -0.00102 2.12412 R23 2.82177 0.00067 0.00000 0.00408 0.00452 2.82629 R24 2.08137 -0.00014 0.00000 -0.00040 -0.00040 2.08097 R25 2.59266 -0.00639 0.00000 0.01668 0.01658 2.60924 R26 2.07742 0.00044 0.00000 0.00009 0.00009 2.07751 A1 2.25743 0.00031 0.00000 -0.00420 -0.00512 2.25231 A2 2.12801 -0.00113 0.00000 -0.00533 -0.00685 2.12116 A3 1.33053 0.00494 0.00000 0.06210 0.06275 1.39329 A4 1.86930 0.00038 0.00000 -0.00740 -0.00750 1.86181 A5 1.89647 -0.00416 0.00000 -0.01325 -0.01335 1.88312 A6 1.74788 0.00034 0.00000 0.01221 0.01162 1.75950 A7 2.25655 -0.00098 0.00000 -0.01207 -0.01326 2.24329 A8 1.87548 0.00197 0.00000 0.00085 0.00082 1.87630 A9 1.89000 -0.00409 0.00000 -0.00663 -0.00695 1.88306 A10 2.11281 -0.00193 0.00000 -0.01163 -0.01377 2.09904 A11 1.36531 0.00462 0.00000 0.05577 0.05658 1.42189 A12 1.74948 0.00192 0.00000 0.02233 0.02211 1.77159 A13 1.89649 -0.00148 0.00000 0.00233 0.00254 1.89903 A14 2.33836 0.00056 0.00000 -0.00219 -0.00219 2.33617 A15 1.48794 0.00315 0.00000 0.01624 0.01492 1.50286 A16 2.04231 0.00042 0.00000 -0.00283 -0.00330 2.03902 A17 1.49816 0.00334 0.00000 0.00898 0.00999 1.50814 A18 1.79399 -0.00193 0.00000 -0.00171 -0.00143 1.79256 A19 1.90489 0.00043 0.00000 0.00104 0.00093 1.90581 A20 2.34231 0.00076 0.00000 0.00139 0.00145 2.34376 A21 2.03503 -0.00121 0.00000 -0.00251 -0.00244 2.03259 A22 1.87786 -0.00132 0.00000 0.00273 0.00265 1.88051 A23 2.11139 -0.00027 0.00000 -0.00471 -0.00460 2.10679 A24 2.06773 0.00099 0.00000 0.00999 0.01009 2.07781 A25 2.09704 -0.00070 0.00000 -0.00710 -0.00740 2.08965 A26 1.57346 0.00108 0.00000 0.02819 0.02828 1.60174 A27 1.87950 -0.00441 0.00000 -0.01743 -0.01739 1.86211 A28 1.44261 0.00735 0.00000 0.06210 0.06240 1.50501 A29 2.09710 -0.00012 0.00000 -0.00855 -0.00885 2.08826 A30 2.14564 0.00110 0.00000 0.00094 -0.00167 2.14396 A31 2.02272 -0.00177 0.00000 -0.00725 -0.00757 2.01516 A32 1.85976 0.00106 0.00000 -0.01006 -0.00967 1.85009 A33 1.92021 0.00033 0.00000 0.01107 0.01138 1.93159 A34 1.99374 -0.00144 0.00000 -0.00896 -0.01031 1.98342 A35 1.87837 0.00071 0.00000 0.00391 0.00313 1.88150 A36 1.87253 -0.00236 0.00000 -0.00988 -0.00892 1.86361 A37 1.93365 0.00170 0.00000 0.01300 0.01320 1.94685 A38 2.50438 -0.00788 0.00000 -0.06696 -0.06562 2.43876 A39 1.89037 0.00035 0.00000 0.00027 0.00049 1.89085 A40 1.90989 0.00138 0.00000 0.00920 0.00904 1.91893 A41 1.98479 -0.00062 0.00000 -0.00596 -0.00605 1.97874 A42 1.87256 -0.00071 0.00000 -0.00390 -0.00392 1.86864 A43 1.91550 0.00073 0.00000 0.00286 0.00294 1.91844 A44 1.88762 -0.00113 0.00000 -0.00238 -0.00239 1.88523 A45 1.63927 0.00743 0.00000 0.05178 0.05217 1.69144 A46 1.81414 -0.00504 0.00000 -0.01224 -0.01247 1.80167 A47 1.50609 0.00192 0.00000 0.03702 0.03753 1.54362 A48 2.00075 0.00052 0.00000 0.00052 0.00003 2.00078 A49 2.11616 -0.00092 0.00000 -0.01248 -0.01516 2.10099 A50 2.13326 -0.00080 0.00000 -0.00952 -0.00994 2.12332 A51 2.08352 0.00024 0.00000 -0.00687 -0.00763 2.07589 A52 2.07881 -0.00026 0.00000 0.00759 0.00781 2.08662 A53 2.11514 -0.00006 0.00000 -0.00348 -0.00329 2.11185 D1 0.00803 -0.00023 0.00000 -0.00030 -0.00055 0.00748 D2 2.85200 -0.00402 0.00000 -0.08820 -0.08812 2.76388 D3 -1.55552 -0.00273 0.00000 -0.06527 -0.06560 -1.62112 D4 -2.87846 0.00186 0.00000 0.07508 0.07464 -2.80381 D5 -0.03449 -0.00194 0.00000 -0.01281 -0.01292 -0.04741 D6 1.84117 -0.00065 0.00000 0.01012 0.00960 1.85077 D7 1.53087 0.00307 0.00000 0.07018 0.07041 1.60127 D8 -1.90835 -0.00072 0.00000 -0.01771 -0.01716 -1.92551 D9 -0.03269 0.00057 0.00000 0.00522 0.00536 -0.02733 D10 -2.88789 0.00526 0.00000 0.08088 0.08051 -2.80739 D11 0.12826 -0.00001 0.00000 0.05289 0.05281 0.18107 D12 1.92961 0.00044 0.00000 0.06597 0.06498 1.99459 D13 0.02168 0.00360 0.00000 0.01255 0.01253 0.03421 D14 3.03783 -0.00167 0.00000 -0.01544 -0.01517 3.02266 D15 -1.44401 -0.00122 0.00000 -0.00236 -0.00299 -1.44700 D16 1.99870 -0.00070 0.00000 0.00063 0.00017 1.99887 D17 -1.26834 -0.00596 0.00000 -0.02737 -0.02752 -1.29586 D18 1.23491 0.00029 0.00000 0.00728 0.00644 1.24135 D19 -0.89227 0.00090 0.00000 0.00929 0.00897 -0.88329 D20 -2.89767 0.00064 0.00000 -0.00111 -0.00092 -2.89859 D21 -0.98711 -0.00143 0.00000 -0.00372 -0.00427 -0.99138 D22 -3.11429 -0.00082 0.00000 -0.00171 -0.00173 -3.11602 D23 1.16349 -0.00108 0.00000 -0.01211 -0.01162 1.15187 D24 -2.94314 -0.00063 0.00000 0.00350 0.00344 -2.93970 D25 1.21286 -0.00002 0.00000 0.00552 0.00598 1.21885 D26 -0.79254 -0.00028 0.00000 -0.00488 -0.00391 -0.79645 D27 0.03698 -0.00034 0.00000 0.00916 0.00935 0.04633 D28 -3.05446 0.00004 0.00000 0.01139 0.01118 -3.04328 D29 2.91044 -0.00364 0.00000 -0.07036 -0.06978 2.84066 D30 -0.18100 -0.00326 0.00000 -0.06813 -0.06794 -0.24894 D31 -1.93563 0.00270 0.00000 0.00683 0.00735 -1.92828 D32 1.25612 0.00308 0.00000 0.00906 0.00918 1.26531 D33 -1.04308 0.00050 0.00000 0.00469 0.00434 -1.03875 D34 -3.07787 -0.00136 0.00000 -0.00955 -0.00950 -3.08737 D35 1.07058 -0.00061 0.00000 -0.00809 -0.00764 1.06293 D36 3.01022 0.00031 0.00000 0.00304 0.00295 3.01317 D37 0.97544 -0.00154 0.00000 -0.01120 -0.01089 0.96455 D38 -1.15930 -0.00079 0.00000 -0.00974 -0.00903 -1.16833 D39 0.91833 0.00214 0.00000 0.01307 0.01245 0.93078 D40 -1.11646 0.00029 0.00000 -0.00117 -0.00139 -1.11785 D41 3.03199 0.00104 0.00000 0.00029 0.00047 3.03246 D42 0.00161 -0.00381 0.00000 -0.00690 -0.00686 -0.00525 D43 -3.03875 0.00040 0.00000 0.01572 0.01549 -3.02326 D44 1.46000 0.00086 0.00000 0.01321 0.01219 1.47220 D45 -0.29164 0.00074 0.00000 0.02224 0.02199 -0.26965 D46 -2.19659 0.00295 0.00000 0.02263 0.02194 -2.17465 D47 2.04847 0.00186 0.00000 0.02364 0.02318 2.07165 D48 -0.02282 0.00268 0.00000 -0.00115 -0.00135 -0.02416 D49 3.07857 0.00243 0.00000 -0.00283 -0.00271 3.07586 D50 -1.87347 0.00401 0.00000 0.01965 0.01974 -1.85373 D51 0.05801 -0.00054 0.00000 0.01476 0.01476 0.07277 D52 2.99007 -0.00537 0.00000 -0.07296 -0.07308 2.91699 D53 1.13914 0.00422 0.00000 0.00374 0.00414 1.14328 D54 3.07063 -0.00033 0.00000 -0.00115 -0.00085 3.06978 D55 -0.28050 -0.00517 0.00000 -0.08887 -0.08869 -0.36918 D56 3.13923 -0.00112 0.00000 -0.03399 -0.03405 3.10518 D57 0.11100 -0.00041 0.00000 -0.00648 -0.00646 0.10454 D58 0.12342 -0.00123 0.00000 -0.01743 -0.01766 0.10576 D59 -2.90481 -0.00053 0.00000 0.01008 0.00993 -2.89488 D60 0.57072 -0.00290 0.00000 0.00211 0.00306 0.57378 D61 2.60210 -0.00130 0.00000 0.00683 0.00717 2.60928 D62 -1.49367 0.00014 0.00000 0.02632 0.02615 -1.46753 D63 2.06114 0.00305 0.00000 0.07693 0.07782 2.13896 D64 -2.19067 0.00465 0.00000 0.08164 0.08193 -2.10874 D65 -0.00326 0.00609 0.00000 0.10113 0.10091 0.09765 D66 -1.28174 -0.00143 0.00000 -0.00753 -0.00681 -1.28855 D67 0.74964 0.00017 0.00000 -0.00281 -0.00270 0.74694 D68 2.93706 0.00162 0.00000 0.01667 0.01627 2.95332 D69 -0.39954 -0.00016 0.00000 0.00063 0.00105 -0.39849 D70 -2.45869 -0.00146 0.00000 -0.00903 -0.00875 -2.46744 D71 1.74286 -0.00256 0.00000 -0.02111 -0.02114 1.72172 D72 2.53436 -0.00060 0.00000 -0.02017 -0.01974 2.51462 D73 -1.71274 -0.00050 0.00000 -0.01964 -0.01918 -1.73192 D74 0.40003 -0.00137 0.00000 -0.02005 -0.01982 0.38021 D75 0.47726 0.00050 0.00000 0.00430 0.00395 0.48121 D76 2.51335 0.00061 0.00000 0.00484 0.00451 2.51785 D77 -1.65708 -0.00026 0.00000 0.00443 0.00387 -1.65321 D78 -1.56852 0.00011 0.00000 -0.00168 -0.00172 -1.57023 D79 0.46757 0.00022 0.00000 -0.00114 -0.00116 0.46641 D80 2.58033 -0.00066 0.00000 -0.00155 -0.00180 2.57854 D81 0.95635 0.00211 0.00000 -0.00638 -0.00630 0.95005 D82 2.82885 0.00030 0.00000 0.00599 0.00633 2.83518 D83 -0.58024 -0.00459 0.00000 -0.08043 -0.07986 -0.66010 D84 -1.16405 0.00156 0.00000 -0.00472 -0.00491 -1.16896 D85 0.70845 -0.00025 0.00000 0.00765 0.00773 0.71617 D86 -2.70064 -0.00514 0.00000 -0.07877 -0.07846 -2.77911 D87 3.08153 0.00265 0.00000 -0.00028 -0.00048 3.08105 D88 -1.32916 0.00084 0.00000 0.01209 0.01216 -1.31700 D89 1.54493 -0.00405 0.00000 -0.07433 -0.07403 1.47090 D90 -1.28960 -0.00382 0.00000 0.01652 0.01644 -1.27317 D91 1.73620 -0.00455 0.00000 -0.01085 -0.01083 1.72537 D92 0.32209 0.00608 0.00000 0.10000 0.09948 0.42157 D93 -2.93530 0.00535 0.00000 0.07264 0.07222 -2.86308 D94 -3.10749 0.00101 0.00000 0.00845 0.00860 -3.09889 D95 -0.08168 0.00027 0.00000 -0.01892 -0.01867 -0.10035 Item Value Threshold Converged? Maximum Force 0.055813 0.000450 NO RMS Force 0.006967 0.000300 NO Maximum Displacement 0.171179 0.001800 NO RMS Displacement 0.040516 0.001200 NO Predicted change in Energy=-1.984766D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002427 -0.786086 2.689374 2 1 0 -0.832415 -1.491159 2.736128 3 6 0 -0.021197 0.610352 2.733561 4 1 0 -0.884722 1.274366 2.830510 5 6 0 1.409044 -1.205917 3.032046 6 6 0 1.331936 1.068685 3.163826 7 8 0 2.173439 -0.050445 3.315270 8 8 0 1.815226 2.153288 3.441044 9 8 0 1.944171 -2.285141 3.237305 10 6 0 -1.289583 -0.707648 0.387113 11 1 0 -2.246546 -1.242583 0.299116 12 6 0 -0.108684 -1.400104 0.570387 13 1 0 -0.115658 -2.501159 0.560121 14 6 0 1.237324 -0.763803 0.417991 15 1 0 1.768544 -0.915998 1.407086 16 1 0 1.834760 -1.285720 -0.376341 17 6 0 1.178974 0.733476 0.177959 18 1 0 2.051335 1.210348 0.703611 19 1 0 1.295681 0.950865 -0.918662 20 6 0 -0.098421 1.359152 0.640166 21 1 0 -0.056132 2.452774 0.762009 22 6 0 -1.297999 0.693027 0.486011 23 1 0 -2.256249 1.224699 0.573767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093744 0.000000 3 C 1.397337 2.252650 0.000000 4 H 2.247758 2.767630 1.093613 0.000000 5 C 1.507399 2.278831 2.330990 3.384343 0.000000 6 C 2.330853 3.379371 1.492035 2.250995 2.279721 7 O 2.376175 3.383227 2.364628 3.367858 1.414083 8 O 3.534285 4.559485 2.500727 2.904303 3.408301 9 O 2.513516 2.931044 3.535578 4.564889 1.221973 10 C 2.641183 2.518087 2.975188 3.172141 3.811368 11 H 3.313548 2.828530 3.783129 3.820674 4.564382 12 C 2.208952 2.285281 2.954472 3.586527 2.898443 13 H 2.736628 2.503766 3.796612 4.472215 3.180060 14 C 2.585469 3.191649 2.972211 3.804925 2.656734 15 H 2.186392 2.976937 2.700454 3.723392 1.689316 16 H 3.606340 4.104082 4.087928 4.922755 3.435797 17 C 3.162363 3.941943 2.826070 3.404031 3.458322 18 H 3.482388 4.443566 2.962445 3.626049 3.416501 19 H 4.208019 4.883622 3.897287 4.349149 4.502516 20 C 2.968412 3.613319 2.224627 2.328747 3.817475 21 H 3.769401 4.478211 2.698658 2.520695 4.548167 22 C 2.955282 3.170247 2.586221 2.450597 4.173291 23 H 3.690619 3.752198 3.168215 2.641295 5.038392 6 7 8 9 10 6 C 0.000000 7 O 1.408373 0.000000 8 O 1.219336 2.236196 0.000000 9 O 3.410042 2.247779 4.444973 0.000000 10 C 4.211634 4.582416 5.210690 4.590124 0.000000 11 H 5.133621 5.482211 6.156431 5.223216 1.099853 12 C 3.859564 3.816287 4.956681 3.479936 1.381161 13 H 4.649580 4.340139 5.804472 3.384800 2.150514 14 C 3.302511 3.127206 4.240547 3.280645 2.527719 15 H 2.686211 2.134078 3.682347 2.292401 3.230463 16 H 4.281220 3.907505 5.138052 3.750900 3.267805 17 C 3.008516 3.383225 3.615025 4.365453 2.866070 18 H 2.567151 2.902632 2.904897 4.318511 3.865308 19 H 4.084349 4.438385 4.552228 5.307008 3.337559 20 C 2.915331 3.782128 3.483908 4.919165 2.398867 21 H 3.100187 4.213814 3.281600 5.707551 3.413241 22 C 3.772051 4.539641 4.533955 5.191413 1.404188 23 H 4.428071 5.363204 5.065616 6.087441 2.168697 11 12 13 14 15 11 H 0.000000 12 C 2.160753 0.000000 13 H 2.488538 1.101125 0.000000 14 C 3.518623 1.496610 2.206618 0.000000 15 H 4.177942 2.111494 2.603901 1.132990 0.000000 16 H 4.137047 2.164799 2.481609 1.122627 1.822550 17 C 3.956473 2.522742 3.504994 1.517519 2.139885 18 H 4.965105 3.390853 4.300201 2.154406 2.257475 19 H 4.340688 3.117140 4.011875 2.174887 3.019582 20 C 3.391132 2.760156 3.861178 2.518037 3.041386 21 H 4.320631 3.857998 4.958402 3.483926 3.885124 22 C 2.163622 2.408897 3.406794 2.924866 3.583438 23 H 2.482541 3.391406 4.297014 4.022866 4.634216 16 17 18 19 20 16 H 0.000000 17 C 2.194187 0.000000 18 H 2.728288 1.124602 0.000000 19 H 2.363690 1.124035 1.808345 0.000000 20 C 3.430134 1.495608 2.155834 2.130765 0.000000 21 H 4.341388 2.196038 2.447131 2.628265 1.101201 22 C 3.804375 2.496383 3.396028 2.960871 1.380751 23 H 4.892981 3.492666 4.309564 3.862451 2.163032 21 22 23 21 H 0.000000 22 C 2.171432 0.000000 23 H 2.526681 1.099372 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 -0.251871 -0.687320 -1.069753 2 1 0 0.221366 -1.369565 -1.781697 3 6 0 -0.242996 0.709855 -1.050387 4 1 0 0.237056 1.397861 -1.751947 5 6 0 -1.409946 -1.124443 -0.209499 6 6 0 -1.417791 1.154980 -0.245472 7 8 0 -2.086598 0.024213 0.262052 8 8 0 -1.914779 2.239253 0.007781 9 8 0 -1.927529 -2.205657 0.027783 10 6 0 2.352350 -0.682531 -0.629459 11 1 0 3.010567 -1.198063 -1.344060 12 6 0 1.454442 -1.393786 0.142217 13 1 0 1.444388 -2.493702 0.091636 14 6 0 0.741193 -0.797122 1.314868 15 1 0 -0.365072 -0.916955 1.101598 16 1 0 0.973771 -1.368465 2.252826 17 6 0 0.995106 0.688724 1.489953 18 1 0 0.048206 1.168077 1.861883 19 1 0 1.779715 0.853440 2.277805 20 6 0 1.449881 1.364781 0.235772 21 1 0 1.350784 2.461486 0.243602 22 6 0 2.309187 0.720990 -0.632328 23 1 0 2.853152 1.278656 -1.408040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2377827 0.8804815 0.6671777 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 471.7282301821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.000896 -0.011355 -0.001575 Ang= -1.32 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) = -0.258533534084E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002147318 0.014941099 0.026143373 2 1 0.001865100 0.001802606 0.005545336 3 6 -0.000076782 -0.015509744 0.020245308 4 1 0.000491330 -0.001921021 0.004304141 5 6 -0.013681782 -0.003704107 0.028248556 6 6 -0.002694094 -0.000550803 -0.001183952 7 8 -0.000122535 -0.000374718 0.003534639 8 8 0.001188091 0.000416819 -0.001054836 9 8 0.000875794 0.001930039 -0.000286491 10 6 0.008851742 -0.017627004 -0.001833883 11 1 -0.000103377 -0.001042226 0.000119490 12 6 -0.005461558 0.005330928 -0.027437737 13 1 0.000756273 -0.000389364 0.004186744 14 6 -0.006700005 0.000219880 -0.005945657 15 1 0.017366877 -0.002853796 -0.031482893 16 1 -0.002469715 0.002124910 -0.000126928 17 6 -0.002226914 0.000500098 0.000796323 18 1 -0.000180732 0.001385762 -0.000707867 19 1 -0.000705537 0.000446519 -0.000412653 20 6 -0.001947963 -0.002430710 -0.023436665 21 1 -0.001521490 -0.000474573 0.004040288 22 6 0.009016747 0.017150547 -0.002267596 23 1 -0.000372153 0.000628859 -0.000987042 ------------------------------------------------------------------- Cartesian Forces: Max 0.031482893 RMS 0.009504600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033522227 RMS 0.004414570 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02769 0.00714 0.00804 0.01184 0.01481 Eigenvalues --- 0.01852 0.01944 0.02097 0.02230 0.02643 Eigenvalues --- 0.02946 0.03251 0.03328 0.03607 0.04022 Eigenvalues --- 0.04249 0.04551 0.04844 0.05367 0.06690 Eigenvalues --- 0.06962 0.07181 0.07417 0.07751 0.08119 Eigenvalues --- 0.08375 0.08695 0.09690 0.09880 0.10461 Eigenvalues --- 0.11989 0.12378 0.13508 0.15031 0.15760 Eigenvalues --- 0.15883 0.17161 0.18717 0.19155 0.24925 Eigenvalues --- 0.24973 0.25272 0.27792 0.29595 0.29911 Eigenvalues --- 0.31300 0.31355 0.31440 0.31497 0.32556 Eigenvalues --- 0.32681 0.32696 0.33054 0.33073 0.34078 Eigenvalues --- 0.34079 0.37392 0.39202 0.41647 0.43549 Eigenvalues --- 0.44623 0.96173 0.962641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 D65 D4 D2 1 0.46049 0.43590 -0.17790 -0.17658 0.17570 D11 D64 D63 D12 D55 1 -0.17332 -0.17252 -0.16731 -0.16611 0.15830 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00579 -0.00894 0.02137 -0.02769 2 R2 0.05345 -0.09525 -0.00216 0.00714 3 R3 0.00357 0.00967 -0.00120 0.00804 4 R4 -0.08060 0.46049 0.00697 0.01184 5 R5 0.00571 -0.00594 -0.00023 0.01481 6 R6 -0.00260 0.01279 -0.00360 0.01852 7 R7 -0.09163 0.43590 0.00139 0.01944 8 R8 0.00207 0.00689 -0.00173 0.02097 9 R9 0.00362 -0.00110 -0.00440 0.02230 10 R10 0.53149 0.00103 0.00140 0.02643 11 R11 -0.00271 0.00211 0.00359 0.02946 12 R12 0.00208 -0.00219 -0.00093 0.03251 13 R13 -0.00078 0.00161 -0.00308 0.03328 14 R14 0.04354 -0.07850 0.00244 0.03607 15 R15 -0.04076 0.09746 0.00748 0.04022 16 R16 0.00279 0.00139 -0.00027 0.04249 17 R17 0.01921 -0.01478 0.00275 0.04551 18 R18 0.00659 0.00783 0.00458 0.04844 19 R19 -0.00100 -0.00475 -0.00523 0.05367 20 R20 0.00099 0.00738 -0.00020 0.06690 21 R21 0.00033 -0.00059 0.00628 0.06962 22 R22 -0.00208 0.00427 0.00080 0.07181 23 R23 0.01501 -0.01157 -0.00966 0.07417 24 R24 0.00283 -0.00029 0.00633 0.07751 25 R25 0.04138 -0.07695 0.00899 0.08119 26 R26 -0.00106 0.00198 0.01909 0.08375 27 A1 -0.02709 0.03466 0.02113 0.08695 28 A2 -0.01525 0.00144 0.02661 0.09690 29 A3 0.12250 -0.09930 0.01844 0.09880 30 A4 -0.01010 0.01591 0.00682 0.10461 31 A5 -0.01461 -0.01238 0.01489 0.11989 32 A6 0.04032 -0.03887 0.00349 0.12378 33 A7 -0.03375 0.03737 -0.00019 0.13508 34 A8 -0.00755 0.01351 0.00190 0.15031 35 A9 -0.00243 -0.01210 -0.00035 0.15760 36 A10 -0.02513 0.01156 -0.00050 0.15883 37 A11 0.11400 -0.09969 0.00127 0.17161 38 A12 0.05361 -0.04515 0.00039 0.18717 39 A13 0.00487 -0.01033 0.00296 0.19155 40 A14 -0.00567 0.00780 0.00032 0.24925 41 A15 0.01221 -0.02040 0.00086 0.24973 42 A16 -0.00477 0.00000 -0.00338 0.25272 43 A17 0.02213 0.01951 -0.00173 0.27792 44 A18 0.00656 0.01843 -0.00510 0.29595 45 A19 0.00710 -0.00819 0.00046 0.29911 46 A20 -0.00348 0.00463 0.00030 0.31300 47 A21 -0.00423 0.00340 0.00029 0.31355 48 A22 0.00485 -0.01045 -0.00113 0.31440 49 A23 -0.01071 0.01227 0.00354 0.31497 50 A24 0.01685 -0.02180 0.00516 0.32556 51 A25 -0.01160 0.01252 -0.00011 0.32681 52 A26 0.05717 -0.05615 -0.00119 0.32696 53 A27 -0.03184 0.00475 -0.00042 0.33054 54 A28 0.12176 -0.06988 -0.00080 0.33073 55 A29 -0.01877 0.02039 0.00043 0.34078 56 A30 -0.02151 0.01151 0.00020 0.34079 57 A31 -0.00284 0.00337 -0.00265 0.37392 58 A32 -0.00340 0.01156 -0.00713 0.39202 59 A33 0.00583 -0.00419 -0.00220 0.41647 60 A34 -0.01218 0.00831 0.00529 0.43549 61 A35 0.00576 -0.00811 0.01069 0.44623 62 A36 -0.01457 -0.00106 0.00077 0.96173 63 A37 0.01745 -0.00632 -0.00065 0.96264 64 A38 -0.16472 0.13299 0.000001000.00000 65 A39 -0.00212 0.01050 0.000001000.00000 66 A40 0.00562 -0.01177 0.000001000.00000 67 A41 -0.01223 0.01589 0.000001000.00000 68 A42 0.00316 -0.00402 0.000001000.00000 69 A43 0.00439 0.00678 0.000001000.00000 70 A44 0.00208 -0.01853 0.000001000.00000 71 A45 0.09745 -0.04096 0.000001000.00000 72 A46 -0.01586 -0.01919 0.000001000.00000 73 A47 0.06756 -0.05898 0.000001000.00000 74 A48 -0.00955 0.01760 0.000001000.00000 75 A49 -0.03707 0.01700 0.000001000.00000 76 A50 -0.00813 0.00887 0.000001000.00000 77 A51 -0.01793 0.01451 0.000001000.00000 78 A52 0.02117 -0.02591 0.000001000.00000 79 A53 -0.00867 0.01283 0.000001000.00000 80 D1 0.00188 -0.00381 0.000001000.00000 81 D2 -0.19203 0.17570 0.000001000.00000 82 D3 -0.13536 0.12491 0.000001000.00000 83 D4 0.17897 -0.17658 0.000001000.00000 84 D5 -0.01494 0.00293 0.000001000.00000 85 D6 0.04173 -0.04786 0.000001000.00000 86 D7 0.14386 -0.13439 0.000001000.00000 87 D8 -0.05005 0.04512 0.000001000.00000 88 D9 0.00662 -0.00566 0.000001000.00000 89 D10 0.17533 -0.15149 0.000001000.00000 90 D11 0.12798 -0.17332 0.000001000.00000 91 D12 0.14808 -0.16611 0.000001000.00000 92 D13 0.01166 0.01281 0.000001000.00000 93 D14 -0.03569 -0.00902 0.000001000.00000 94 D15 -0.01559 -0.00181 0.000001000.00000 95 D16 0.00859 -0.01117 0.000001000.00000 96 D17 -0.03876 -0.03299 0.000001000.00000 97 D18 0.00443 0.00602 0.000001000.00000 98 D19 0.01027 0.00407 0.000001000.00000 99 D20 -0.02115 0.02123 0.000001000.00000 100 D21 0.00024 -0.00334 0.000001000.00000 101 D22 0.00608 -0.00529 0.000001000.00000 102 D23 -0.02534 0.01187 0.000001000.00000 103 D24 -0.00081 -0.00031 0.000001000.00000 104 D25 0.00503 -0.00225 0.000001000.00000 105 D26 -0.02639 0.01491 0.000001000.00000 106 D27 0.01395 -0.01802 0.000001000.00000 107 D28 0.02971 -0.01386 0.000001000.00000 108 D29 -0.16356 0.15055 0.000001000.00000 109 D30 -0.14780 0.15471 0.000001000.00000 110 D31 -0.00372 0.00997 0.000001000.00000 111 D32 0.01204 0.01414 0.000001000.00000 112 D33 0.01463 0.00728 0.000001000.00000 113 D34 -0.00308 0.00701 0.000001000.00000 114 D35 -0.01045 0.01545 0.000001000.00000 115 D36 0.01699 -0.00218 0.000001000.00000 116 D37 -0.00072 -0.00245 0.000001000.00000 117 D38 -0.00810 0.00599 0.000001000.00000 118 D39 0.02876 -0.00173 0.000001000.00000 119 D40 0.01106 -0.00200 0.000001000.00000 120 D41 0.00368 0.00644 0.000001000.00000 121 D42 -0.00325 -0.02348 0.000001000.00000 122 D43 0.03523 -0.00685 0.000001000.00000 123 D44 0.01694 -0.03735 0.000001000.00000 124 D45 0.06255 -0.06300 0.000001000.00000 125 D46 0.06082 -0.05261 0.000001000.00000 126 D47 0.06055 -0.05772 0.000001000.00000 127 D48 -0.00671 0.02660 0.000001000.00000 128 D49 -0.01935 0.02339 0.000001000.00000 129 D50 0.02942 0.01663 0.000001000.00000 130 D51 0.02276 -0.00754 0.000001000.00000 131 D52 -0.15250 0.13608 0.000001000.00000 132 D53 -0.01318 0.03885 0.000001000.00000 133 D54 -0.01985 0.01469 0.000001000.00000 134 D55 -0.19511 0.15830 0.000001000.00000 135 D56 -0.06243 0.03319 0.000001000.00000 136 D57 -0.01863 0.02080 0.000001000.00000 137 D58 -0.01829 0.00856 0.000001000.00000 138 D59 0.02551 -0.00382 0.000001000.00000 139 D60 0.03984 -0.05443 0.000001000.00000 140 D61 0.04771 -0.05964 0.000001000.00000 141 D62 0.06640 -0.06503 0.000001000.00000 142 D63 0.18813 -0.16731 0.000001000.00000 143 D64 0.19600 -0.17252 0.000001000.00000 144 D65 0.21469 -0.17790 0.000001000.00000 145 D66 0.01727 -0.02661 0.000001000.00000 146 D67 0.02514 -0.03181 0.000001000.00000 147 D68 0.04383 -0.03720 0.000001000.00000 148 D69 -0.02327 0.01703 0.000001000.00000 149 D70 -0.03117 0.01994 0.000001000.00000 150 D71 -0.04687 0.03229 0.000001000.00000 151 D72 -0.05062 0.08207 0.000001000.00000 152 D73 -0.04493 0.07675 0.000001000.00000 153 D74 -0.04655 0.05528 0.000001000.00000 154 D75 -0.03038 0.06398 0.000001000.00000 155 D76 -0.02470 0.05866 0.000001000.00000 156 D77 -0.02632 0.03719 0.000001000.00000 157 D78 -0.03808 0.07786 0.000001000.00000 158 D79 -0.03240 0.07253 0.000001000.00000 159 D80 -0.03402 0.05106 0.000001000.00000 160 D81 -0.01906 0.00907 0.000001000.00000 161 D82 0.01115 -0.02919 0.000001000.00000 162 D83 -0.15026 0.09974 0.000001000.00000 163 D84 -0.01110 -0.02034 0.000001000.00000 164 D85 0.01911 -0.05860 0.000001000.00000 165 D86 -0.14230 0.07033 0.000001000.00000 166 D87 -0.01843 -0.00872 0.000001000.00000 167 D88 0.01177 -0.04698 0.000001000.00000 168 D89 -0.14964 0.08195 0.000001000.00000 169 D90 0.03555 -0.05315 0.000001000.00000 170 D91 -0.00643 -0.04380 0.000001000.00000 171 D92 0.18659 -0.13454 0.000001000.00000 172 D93 0.14460 -0.12519 0.000001000.00000 173 D94 0.01280 0.00552 0.000001000.00000 174 D95 -0.02918 0.01487 0.000001000.00000 RFO step: Lambda0=1.161876560D-02 Lambda=-2.55101078D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.03265200 RMS(Int)= 0.00181473 Iteration 2 RMS(Cart)= 0.00172098 RMS(Int)= 0.00067189 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00067188 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06688 -0.00235 0.00000 -0.00393 -0.00393 2.06295 R2 2.64058 -0.01010 0.00000 0.00554 0.00507 2.64566 R3 2.84857 -0.00264 0.00000 -0.02120 -0.02239 2.82618 R4 4.17431 0.02890 0.00000 -0.05437 -0.05450 4.11981 R5 2.06663 -0.00117 0.00000 -0.00110 -0.00110 2.06553 R6 2.81954 -0.00136 0.00000 -0.01094 -0.01117 2.80836 R7 4.20394 0.02509 0.00000 -0.06531 -0.06646 4.13747 R8 2.67223 -0.00074 0.00000 -0.01189 -0.01209 2.66014 R9 2.30919 -0.00137 0.00000 -0.00449 -0.00449 2.30471 R10 3.19234 0.03352 0.00000 0.22139 0.22191 3.41426 R11 2.66144 -0.00064 0.00000 -0.00320 -0.00388 2.65756 R12 2.30421 0.00060 0.00000 0.00105 0.00105 2.30527 R13 2.07842 0.00059 0.00000 0.00121 0.00121 2.07963 R14 2.61002 -0.01182 0.00000 0.00640 0.00683 2.61684 R15 2.65353 0.01016 0.00000 -0.01140 -0.01099 2.64254 R16 2.08082 0.00035 0.00000 0.00026 0.00026 2.08108 R17 2.82818 -0.00238 0.00000 -0.00496 -0.00394 2.82424 R18 2.14104 0.00471 0.00000 -0.00284 -0.00130 2.13974 R19 2.12146 -0.00221 0.00000 -0.00635 -0.00635 2.11511 R20 2.86770 0.00019 0.00000 -0.00104 -0.00035 2.86735 R21 2.12519 0.00012 0.00000 0.00022 0.00022 2.12541 R22 2.12412 0.00042 0.00000 -0.00047 -0.00047 2.12365 R23 2.82629 -0.00249 0.00000 -0.00784 -0.00756 2.81873 R24 2.08097 -0.00008 0.00000 -0.00048 -0.00048 2.08048 R25 2.60924 -0.01046 0.00000 0.00879 0.00877 2.61801 R26 2.07751 0.00055 0.00000 0.00094 0.00094 2.07845 A1 2.25231 -0.00025 0.00000 -0.01474 -0.01660 2.23571 A2 2.12116 -0.00154 0.00000 -0.01233 -0.01435 2.10681 A3 1.39329 0.00338 0.00000 0.07820 0.07947 1.47275 A4 1.86181 0.00155 0.00000 -0.00109 -0.00133 1.86048 A5 1.88312 -0.00202 0.00000 -0.00920 -0.00958 1.87354 A6 1.75950 -0.00137 0.00000 0.00743 0.00693 1.76643 A7 2.24329 -0.00066 0.00000 -0.02089 -0.02257 2.22072 A8 1.87630 0.00095 0.00000 -0.00402 -0.00390 1.87241 A9 1.88306 -0.00046 0.00000 0.00463 0.00437 1.88743 A10 2.09904 -0.00059 0.00000 -0.00399 -0.00568 2.09336 A11 1.42189 0.00220 0.00000 0.06194 0.06288 1.48477 A12 1.77159 -0.00142 0.00000 0.00330 0.00292 1.77451 A13 1.89903 -0.00009 0.00000 0.00739 0.00771 1.90674 A14 2.33617 0.00103 0.00000 0.00256 0.00260 2.33877 A15 1.50286 0.00231 0.00000 0.01979 0.01827 1.52113 A16 2.03902 -0.00103 0.00000 -0.00624 -0.00696 2.03206 A17 1.50814 0.00069 0.00000 -0.02371 -0.02223 1.48591 A18 1.79256 -0.00218 0.00000 -0.02269 -0.02274 1.76983 A19 1.90581 -0.00026 0.00000 0.00207 0.00189 1.90770 A20 2.34376 0.00086 0.00000 0.00165 0.00173 2.34549 A21 2.03259 -0.00061 0.00000 -0.00342 -0.00333 2.02925 A22 1.88051 -0.00214 0.00000 -0.00401 -0.00423 1.87628 A23 2.10679 -0.00047 0.00000 -0.00941 -0.00929 2.09750 A24 2.07781 0.00116 0.00000 0.01583 0.01598 2.09379 A25 2.08965 -0.00073 0.00000 -0.00929 -0.00975 2.07990 A26 1.60174 0.00004 0.00000 0.02769 0.02794 1.62967 A27 1.86211 -0.00236 0.00000 -0.02714 -0.02719 1.83492 A28 1.50501 0.00346 0.00000 0.05919 0.05957 1.56458 A29 2.08826 -0.00026 0.00000 -0.00825 -0.00821 2.08004 A30 2.14396 0.00043 0.00000 -0.00657 -0.00914 2.13483 A31 2.01516 -0.00048 0.00000 -0.00270 -0.00249 2.01266 A32 1.85009 0.00173 0.00000 -0.00241 -0.00204 1.84805 A33 1.93159 -0.00085 0.00000 0.00174 0.00239 1.93397 A34 1.98342 -0.00021 0.00000 -0.00554 -0.00711 1.97632 A35 1.88150 -0.00020 0.00000 -0.00004 -0.00111 1.88040 A36 1.86361 -0.00153 0.00000 -0.00055 0.00108 1.86470 A37 1.94685 0.00106 0.00000 0.00646 0.00648 1.95333 A38 2.43876 -0.00532 0.00000 -0.08811 -0.08643 2.35233 A39 1.89085 0.00021 0.00000 0.00483 0.00512 1.89598 A40 1.91893 0.00122 0.00000 0.01045 0.01022 1.92915 A41 1.97874 -0.00031 0.00000 -0.00801 -0.00822 1.97052 A42 1.86864 -0.00019 0.00000 -0.00049 -0.00057 1.86807 A43 1.91844 0.00031 0.00000 -0.00083 -0.00065 1.91779 A44 1.88523 -0.00123 0.00000 -0.00555 -0.00555 1.87968 A45 1.69144 0.00356 0.00000 0.04574 0.04615 1.73759 A46 1.80167 -0.00261 0.00000 -0.01853 -0.01891 1.78276 A47 1.54362 0.00027 0.00000 0.03849 0.03922 1.58284 A48 2.00078 0.00088 0.00000 0.00516 0.00503 2.00581 A49 2.10099 -0.00041 0.00000 -0.01786 -0.02046 2.08053 A50 2.12332 -0.00093 0.00000 -0.01175 -0.01173 2.11158 A51 2.07589 -0.00038 0.00000 -0.01012 -0.01121 2.06468 A52 2.08662 0.00034 0.00000 0.01312 0.01344 2.10006 A53 2.11185 -0.00006 0.00000 -0.00701 -0.00670 2.10515 D1 0.00748 -0.00026 0.00000 -0.00359 -0.00402 0.00346 D2 2.76388 -0.00118 0.00000 -0.08608 -0.08562 2.67826 D3 -1.62112 -0.00257 0.00000 -0.08207 -0.08211 -1.70324 D4 -2.80381 0.00077 0.00000 0.09211 0.09108 -2.71273 D5 -0.04741 -0.00014 0.00000 0.00962 0.00948 -0.03793 D6 1.85077 -0.00153 0.00000 0.01363 0.01299 1.86376 D7 1.60127 0.00249 0.00000 0.08802 0.08781 1.68908 D8 -1.92551 0.00158 0.00000 0.00552 0.00621 -1.91930 D9 -0.02733 0.00019 0.00000 0.00953 0.00972 -0.01761 D10 -2.80739 0.00166 0.00000 0.07057 0.07017 -2.73722 D11 0.18107 0.00074 0.00000 0.10157 0.10157 0.28264 D12 1.99459 0.00011 0.00000 0.08957 0.08806 2.08264 D13 0.03421 0.00095 0.00000 -0.01713 -0.01721 0.01700 D14 3.02266 0.00003 0.00000 0.01387 0.01420 3.03686 D15 -1.44700 -0.00059 0.00000 0.00187 0.00068 -1.44632 D16 1.99887 -0.00130 0.00000 -0.02457 -0.02535 1.97352 D17 -1.29586 -0.00222 0.00000 0.00644 0.00605 -1.28981 D18 1.24135 -0.00056 0.00000 -0.00392 -0.00448 1.23687 D19 -0.88329 0.00022 0.00000 0.00062 0.00034 -0.88295 D20 -2.89859 -0.00015 0.00000 -0.01246 -0.01222 -2.91081 D21 -0.99138 -0.00116 0.00000 -0.00929 -0.00975 -1.00112 D22 -3.11602 -0.00038 0.00000 -0.00475 -0.00492 -3.12094 D23 1.15187 -0.00075 0.00000 -0.01782 -0.01749 1.13438 D24 -2.93970 -0.00162 0.00000 -0.00816 -0.00798 -2.94768 D25 1.21885 -0.00083 0.00000 -0.00363 -0.00316 1.21569 D26 -0.79645 -0.00121 0.00000 -0.01670 -0.01572 -0.81218 D27 0.04633 -0.00072 0.00000 0.00094 0.00118 0.04750 D28 -3.04328 -0.00041 0.00000 -0.00658 -0.00665 -3.04992 D29 2.84066 -0.00161 0.00000 -0.07788 -0.07781 2.76285 D30 -0.24894 -0.00130 0.00000 -0.08540 -0.08564 -0.33458 D31 -1.92828 0.00005 0.00000 -0.00417 -0.00352 -1.93180 D32 1.26531 0.00036 0.00000 -0.01169 -0.01135 1.25396 D33 -1.03875 0.00070 0.00000 0.00073 0.00054 -1.03821 D34 -3.08737 -0.00072 0.00000 -0.01493 -0.01475 -3.10212 D35 1.06293 0.00047 0.00000 -0.01067 -0.01035 1.05258 D36 3.01317 0.00078 0.00000 0.00433 0.00382 3.01699 D37 0.96455 -0.00064 0.00000 -0.01133 -0.01146 0.95309 D38 -1.16833 0.00055 0.00000 -0.00706 -0.00707 -1.17540 D39 0.93078 0.00098 0.00000 -0.00064 -0.00094 0.92983 D40 -1.11785 -0.00045 0.00000 -0.01630 -0.01622 -1.13407 D41 3.03246 0.00074 0.00000 -0.01203 -0.01183 3.02063 D42 -0.00525 -0.00136 0.00000 0.01765 0.01785 0.01261 D43 -3.02326 -0.00080 0.00000 -0.00800 -0.00803 -3.03128 D44 1.47220 0.00134 0.00000 0.02969 0.02863 1.50083 D45 -0.26965 -0.00012 0.00000 0.03000 0.02978 -0.23986 D46 -2.17465 0.00025 0.00000 0.02212 0.02187 -2.15279 D47 2.07165 0.00125 0.00000 0.03475 0.03400 2.10565 D48 -0.02416 0.00137 0.00000 -0.01198 -0.01217 -0.03633 D49 3.07586 0.00117 0.00000 -0.00583 -0.00580 3.07007 D50 -1.85373 0.00202 0.00000 0.02198 0.02200 -1.83173 D51 0.07277 -0.00079 0.00000 0.00517 0.00518 0.07795 D52 2.91699 -0.00213 0.00000 -0.06636 -0.06627 2.85073 D53 1.14328 0.00184 0.00000 0.00024 0.00076 1.14403 D54 3.06978 -0.00098 0.00000 -0.01658 -0.01607 3.05372 D55 -0.36918 -0.00231 0.00000 -0.08810 -0.08751 -0.45669 D56 3.10518 -0.00097 0.00000 -0.04486 -0.04484 3.06034 D57 0.10454 -0.00024 0.00000 -0.01244 -0.01237 0.09217 D58 0.10576 -0.00065 0.00000 -0.02142 -0.02155 0.08422 D59 -2.89488 0.00008 0.00000 0.01100 0.01092 -2.88396 D60 0.57378 -0.00003 0.00000 0.02702 0.02834 0.60213 D61 2.60928 0.00027 0.00000 0.02649 0.02709 2.63636 D62 -1.46753 0.00085 0.00000 0.03225 0.03215 -1.43538 D63 2.13896 0.00222 0.00000 0.09872 0.09971 2.23867 D64 -2.10874 0.00253 0.00000 0.09819 0.09846 -2.01028 D65 0.09765 0.00310 0.00000 0.10394 0.10352 0.20117 D66 -1.28855 0.00097 0.00000 0.02910 0.02997 -1.25858 D67 0.74694 0.00128 0.00000 0.02857 0.02871 0.77565 D68 2.95332 0.00185 0.00000 0.03433 0.03377 2.98710 D69 -0.39849 -0.00169 0.00000 -0.01884 -0.01763 -0.41612 D70 -2.46744 -0.00150 0.00000 -0.01959 -0.01879 -2.48623 D71 1.72172 -0.00181 0.00000 -0.02687 -0.02643 1.69530 D72 2.51462 -0.00010 0.00000 -0.02342 -0.02309 2.49153 D73 -1.73192 0.00047 0.00000 -0.01546 -0.01504 -1.74696 D74 0.38021 -0.00045 0.00000 -0.02052 -0.02046 0.35974 D75 0.48121 -0.00113 0.00000 -0.01704 -0.01736 0.46385 D76 2.51785 -0.00056 0.00000 -0.00907 -0.00931 2.50854 D77 -1.65321 -0.00147 0.00000 -0.01413 -0.01473 -1.66794 D78 -1.57023 -0.00054 0.00000 -0.02018 -0.02024 -1.59047 D79 0.46641 0.00003 0.00000 -0.01221 -0.01219 0.45422 D80 2.57854 -0.00089 0.00000 -0.01727 -0.01761 2.56092 D81 0.95005 0.00018 0.00000 -0.01162 -0.01141 0.93865 D82 2.83518 -0.00069 0.00000 -0.00736 -0.00687 2.82831 D83 -0.66010 -0.00218 0.00000 -0.08105 -0.08038 -0.74048 D84 -1.16896 -0.00011 0.00000 -0.01173 -0.01189 -1.18085 D85 0.71617 -0.00097 0.00000 -0.00747 -0.00735 0.70882 D86 -2.77911 -0.00247 0.00000 -0.08116 -0.08086 -2.85997 D87 3.08105 0.00065 0.00000 -0.00755 -0.00772 3.07333 D88 -1.31700 -0.00022 0.00000 -0.00329 -0.00319 -1.32019 D89 1.47090 -0.00171 0.00000 -0.07698 -0.07670 1.39421 D90 -1.27317 -0.00115 0.00000 0.02975 0.02947 -1.24370 D91 1.72537 -0.00186 0.00000 -0.00149 -0.00142 1.72395 D92 0.42157 0.00311 0.00000 0.10459 0.10378 0.52535 D93 -2.86308 0.00241 0.00000 0.07336 0.07289 -2.79019 D94 -3.09889 0.00189 0.00000 0.02897 0.02897 -3.06992 D95 -0.10035 0.00118 0.00000 -0.00227 -0.00192 -0.10227 Item Value Threshold Converged? Maximum Force 0.033522 0.000450 NO RMS Force 0.004415 0.000300 NO Maximum Displacement 0.146952 0.001800 NO RMS Displacement 0.033639 0.001200 NO Predicted change in Energy=-6.961691D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008048 -0.787863 2.696331 2 1 0 -0.848576 -1.474466 2.813891 3 6 0 -0.024377 0.611612 2.731860 4 1 0 -0.890948 1.259219 2.888005 5 6 0 1.379039 -1.208408 3.064849 6 6 0 1.323670 1.057849 3.170267 7 8 0 2.154647 -0.064863 3.333765 8 8 0 1.818112 2.139568 3.441470 9 8 0 1.909986 -2.286100 3.274837 10 6 0 -1.273520 -0.706117 0.368741 11 1 0 -2.220020 -1.259652 0.274800 12 6 0 -0.089718 -1.385870 0.601431 13 1 0 -0.096996 -2.486998 0.616845 14 6 0 1.248600 -0.758641 0.379871 15 1 0 1.828612 -0.918926 1.339039 16 1 0 1.800271 -1.279086 -0.443267 17 6 0 1.177296 0.740178 0.154559 18 1 0 2.063363 1.221051 0.653193 19 1 0 1.247386 0.977754 -0.941590 20 6 0 -0.084943 1.345247 0.669863 21 1 0 -0.052342 2.436588 0.811255 22 6 0 -1.286144 0.689588 0.454146 23 1 0 -2.240097 1.233603 0.515240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091664 0.000000 3 C 1.400021 2.244493 0.000000 4 H 2.237587 2.735017 1.093033 0.000000 5 C 1.495551 2.257440 2.322268 3.357573 0.000000 6 C 2.324810 3.355334 1.486122 2.241596 2.269383 7 O 2.367763 3.358065 2.359673 3.350753 1.407686 8 O 3.529865 4.535010 2.496591 2.901783 3.397583 9 O 2.501647 2.912196 3.526091 4.534772 1.219598 10 C 2.650618 2.598018 2.980117 3.218012 3.815411 11 H 3.313490 2.893785 3.789409 3.865228 4.554144 12 C 2.180112 2.340662 2.921118 3.587044 2.873529 13 H 2.686863 2.533201 3.752325 4.452266 3.131484 14 C 2.635527 3.291657 3.004981 3.865250 2.725511 15 H 2.287518 3.106629 2.777780 3.813085 1.806746 16 H 3.656281 4.202814 4.121348 4.978255 3.534021 17 C 3.193831 4.010094 2.846582 3.466809 3.508201 18 H 3.535660 4.518165 3.008477 3.704564 3.490939 19 H 4.234146 4.950765 3.904571 4.395167 4.565982 20 C 2.943238 3.623641 2.189457 2.361610 3.794780 21 H 3.735313 4.465521 2.649536 2.530286 4.518134 22 C 2.973850 3.231562 2.605018 2.530678 4.185852 23 H 3.718269 3.814940 3.195261 2.729629 5.055894 6 7 8 9 10 6 C 0.000000 7 O 1.406320 0.000000 8 O 1.219894 2.232570 0.000000 9 O 3.396571 2.235448 4.429757 0.000000 10 C 4.207792 4.577653 5.205552 4.590910 0.000000 11 H 5.129549 5.470146 6.155405 5.206800 1.100494 12 C 3.816850 3.774637 4.912672 3.457793 1.384773 13 H 4.593930 4.279987 5.749023 3.336654 2.148791 14 C 3.330402 3.166660 4.254097 3.339370 2.522691 15 H 2.741532 2.194232 3.711429 2.371308 3.257298 16 H 4.329669 3.983201 5.174813 3.853623 3.230456 17 C 3.035924 3.422083 3.629424 4.408098 2.853794 18 H 2.628581 2.974453 2.945896 4.381399 3.863894 19 H 4.113344 4.493198 4.570203 5.373085 3.302629 20 C 2.884234 3.755069 3.454615 4.894110 2.389871 21 H 3.059292 4.182238 3.241119 5.676597 3.400542 22 C 3.784714 4.549774 4.545652 5.198679 1.398372 23 H 4.447526 5.379951 5.084551 6.101383 2.172152 11 12 13 14 15 11 H 0.000000 12 C 2.158890 0.000000 13 H 2.476006 1.101260 0.000000 14 C 3.506191 1.494523 2.203180 0.000000 15 H 4.200014 2.107627 2.586190 1.132302 0.000000 16 H 4.083961 2.162141 2.486465 1.119268 1.818553 17 C 3.944050 2.514975 3.500313 1.517335 2.140054 18 H 4.964317 3.381490 4.291632 2.158176 2.259424 19 H 4.302150 3.123376 4.029961 2.182047 3.022662 20 C 3.391184 2.731979 3.832631 2.507743 3.039074 21 H 4.318426 3.828395 4.927626 3.476785 3.882785 22 C 2.168830 2.400136 3.395769 2.920242 3.615530 23 H 2.504902 3.390162 4.294890 4.019747 4.676154 16 17 18 19 20 16 H 0.000000 17 C 2.196115 0.000000 18 H 2.742650 1.124718 0.000000 19 H 2.376412 1.123787 1.807857 0.000000 20 C 3.417633 1.491608 2.151957 2.122954 0.000000 21 H 4.337308 2.195694 2.445143 2.624874 1.100945 22 C 3.769216 2.482106 3.397245 2.906870 1.385391 23 H 4.853547 3.471619 4.305689 3.788186 2.163576 21 22 23 21 H 0.000000 22 C 2.168364 0.000000 23 H 2.514174 1.099868 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 -0.276226 -0.697660 -1.063820 2 1 0 0.125156 -1.371828 -1.822846 3 6 0 -0.251306 0.702086 -1.051541 4 1 0 0.176536 1.362677 -1.810021 5 6 0 -1.430393 -1.111913 -0.207684 6 6 0 -1.410107 1.157150 -0.239966 7 8 0 -2.083060 0.036542 0.278790 8 8 0 -1.894115 2.246105 0.020909 9 8 0 -1.954739 -2.183160 0.047090 10 6 0 2.339602 -0.710570 -0.635972 11 1 0 2.977006 -1.260471 -1.344783 12 6 0 1.409329 -1.388288 0.134020 13 1 0 1.367821 -2.487532 0.081910 14 6 0 0.783068 -0.781916 1.347984 15 1 0 -0.334645 -0.903513 1.213667 16 1 0 1.078738 -1.342944 2.270257 17 6 0 1.050663 0.705805 1.479840 18 1 0 0.128585 1.201717 1.890733 19 1 0 1.880358 0.893481 2.214198 20 6 0 1.436213 1.343035 0.187484 21 1 0 1.338105 2.439333 0.163280 22 6 0 2.322760 0.687615 -0.651425 23 1 0 2.876029 1.241133 -1.424226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2409590 0.8766109 0.6682825 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 471.5852511590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.004565 -0.006161 0.004480 Ang= 1.02 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) = -0.335169934124E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005295847 0.003923172 0.012803977 2 1 -0.000256267 0.000671830 0.002993657 3 6 -0.004639955 -0.003469452 0.010796348 4 1 -0.000369583 -0.000760623 0.002165172 5 6 -0.009502003 -0.005961323 0.020311818 6 6 0.000923807 0.005221138 -0.000880704 7 8 0.002934754 0.001535257 0.003398774 8 8 0.001076318 0.000884786 -0.000948712 9 8 0.003022588 -0.003804750 -0.000223636 10 6 0.001384376 -0.010501175 -0.000329173 11 1 -0.000246773 0.000163632 -0.000119587 12 6 -0.000195875 0.000742830 -0.019158150 13 1 0.000892846 -0.000807642 0.004630351 14 6 -0.004272856 0.001219766 0.001502085 15 1 0.014149003 -0.002727527 -0.023607765 16 1 -0.001648890 0.001586575 -0.001742969 17 6 0.002052329 0.000378825 0.001638565 18 1 -0.000051318 0.000800532 -0.000631336 19 1 -0.000126170 -0.000456671 -0.000677101 20 6 0.000073222 0.001747458 -0.015790559 21 1 -0.000899500 0.000161267 0.004239016 22 6 0.001405305 0.009680107 0.001147319 23 1 -0.000409512 -0.000228015 -0.001517392 ------------------------------------------------------------------- Cartesian Forces: Max 0.023607765 RMS 0.006216316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022949846 RMS 0.002708187 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 --- -0.02918 0.00759 0.00820 0.01286 0.01517 Eigenvalues --- 0.01887 0.01974 0.02136 0.02268 0.02739 Eigenvalues --- 0.03001 0.03339 0.03430 0.03631 0.04040 Eigenvalues --- 0.04320 0.04523 0.04921 0.05493 0.06684 Eigenvalues --- 0.06807 0.07037 0.07186 0.07604 0.08019 Eigenvalues --- 0.08185 0.08467 0.09162 0.09811 0.10292 Eigenvalues --- 0.11920 0.12004 0.13429 0.14623 0.15664 Eigenvalues --- 0.15834 0.17251 0.18669 0.19153 0.24932 Eigenvalues --- 0.24979 0.25487 0.27712 0.29646 0.29913 Eigenvalues --- 0.31300 0.31355 0.31444 0.31555 0.32661 Eigenvalues --- 0.32681 0.32754 0.33054 0.33078 0.34078 Eigenvalues --- 0.34079 0.37228 0.39238 0.41642 0.43489 Eigenvalues --- 0.44642 0.96173 0.962311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 D64 D65 D63 1 0.44039 0.42962 -0.18187 -0.17684 -0.17380 D11 D4 D2 D12 A38 1 -0.16805 -0.16495 0.15909 -0.15683 0.15422 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00568 -0.01353 0.00711 -0.02918 2 R2 0.05090 -0.11780 -0.00135 0.00759 3 R3 -0.00295 -0.01055 -0.00017 0.00820 4 R4 -0.12280 0.44039 0.00613 0.01286 5 R5 0.00616 -0.00869 -0.00154 0.01517 6 R6 -0.00283 -0.00457 -0.00219 0.01887 7 R7 -0.13543 0.42962 -0.00081 0.01974 8 R8 -0.00178 -0.01060 -0.00044 0.02136 9 R9 0.00167 -0.00859 -0.00414 0.02268 10 R10 0.50164 -0.07801 0.00157 0.02739 11 R11 -0.00377 -0.01065 0.00387 0.03001 12 R12 0.00178 -0.00345 -0.00207 0.03339 13 R13 -0.00088 0.00200 0.00461 0.03430 14 R14 0.04390 -0.08844 0.00438 0.03631 15 R15 -0.03631 0.09018 0.00594 0.04040 16 R16 0.00345 -0.00151 -0.00243 0.04320 17 R17 0.01880 -0.02302 0.00301 0.04523 18 R18 0.00537 0.00613 0.00154 0.04921 19 R19 -0.00219 -0.00762 -0.00216 0.05493 20 R20 0.00243 0.00421 0.00499 0.06684 21 R21 -0.00003 -0.00053 0.01161 0.06807 22 R22 -0.00200 0.00276 0.00779 0.07037 23 R23 0.01294 -0.02561 -0.00804 0.07186 24 R24 0.00333 -0.00318 0.01441 0.07604 25 R25 0.04149 -0.08781 0.01130 0.08019 26 R26 -0.00110 0.00227 0.00711 0.08185 27 A1 -0.03696 0.04410 -0.00559 0.08467 28 A2 -0.02403 0.00691 0.01079 0.09162 29 A3 0.12698 -0.10216 0.00242 0.09811 30 A4 -0.00906 0.01324 0.00197 0.10292 31 A5 -0.01190 -0.00617 -0.00254 0.11920 32 A6 0.03942 -0.03611 0.00552 0.12004 33 A7 -0.04319 0.04400 -0.00055 0.13429 34 A8 -0.00857 0.01300 0.00109 0.14623 35 A9 -0.00041 -0.01110 -0.00013 0.15664 36 A10 -0.02849 0.01429 0.00070 0.15834 37 A11 0.11655 -0.09867 0.00085 0.17251 38 A12 0.04836 -0.03760 0.00014 0.18669 39 A13 0.00652 -0.00109 0.00284 0.19153 40 A14 -0.00305 0.00407 0.00145 0.24932 41 A15 0.00570 -0.02029 0.00078 0.24979 42 A16 -0.00558 -0.00475 0.00135 0.25487 43 A17 0.02135 0.01450 0.00042 0.27712 44 A18 -0.00448 0.02169 0.00095 0.29646 45 A19 0.00648 -0.00311 0.00154 0.29913 46 A20 -0.00274 0.00178 0.00055 0.31300 47 A21 -0.00402 0.00151 0.00019 0.31355 48 A22 0.00423 -0.02177 0.00029 0.31444 49 A23 -0.01020 0.00510 0.00547 0.31555 50 A24 0.02037 -0.01827 0.00253 0.32661 51 A25 -0.01448 0.01517 0.00022 0.32681 52 A26 0.05766 -0.04682 0.00205 0.32754 53 A27 -0.02701 0.01508 0.00021 0.33054 54 A28 0.11773 -0.07855 0.00108 0.33078 55 A29 -0.01832 0.01941 0.00002 0.34078 56 A30 -0.03255 0.01586 0.00003 0.34079 57 A31 -0.00302 0.00440 -0.00063 0.37228 58 A32 0.00092 -0.00319 0.00004 0.39238 59 A33 0.00368 -0.00107 0.00674 0.41642 60 A34 -0.01379 0.01031 0.00671 0.43489 61 A35 0.00292 -0.00483 0.00043 0.44642 62 A36 -0.00745 -0.00040 0.00050 0.96173 63 A37 0.01331 -0.00169 0.00494 0.96231 64 A38 -0.16467 0.15422 0.000001000.00000 65 A39 0.00101 0.01268 0.000001000.00000 66 A40 0.00623 -0.00678 0.000001000.00000 67 A41 -0.01306 0.01531 0.000001000.00000 68 A42 0.00259 -0.00323 0.000001000.00000 69 A43 0.00311 0.00117 0.000001000.00000 70 A44 0.00096 -0.02031 0.000001000.00000 71 A45 0.08989 -0.04282 0.000001000.00000 72 A46 -0.01103 -0.00895 0.000001000.00000 73 A47 0.07096 -0.04856 0.000001000.00000 74 A48 -0.00779 0.01731 0.000001000.00000 75 A49 -0.04518 0.01702 0.000001000.00000 76 A50 -0.01293 0.00940 0.000001000.00000 77 A51 -0.02028 0.01723 0.000001000.00000 78 A52 0.02350 -0.02278 0.000001000.00000 79 A53 -0.00811 0.00437 0.000001000.00000 80 D1 -0.00061 -0.00386 0.000001000.00000 81 D2 -0.18753 0.15909 0.000001000.00000 82 D3 -0.13641 0.11718 0.000001000.00000 83 D4 0.17958 -0.16495 0.000001000.00000 84 D5 -0.00734 -0.00201 0.000001000.00000 85 D6 0.04378 -0.04392 0.000001000.00000 86 D7 0.14395 -0.12735 0.000001000.00000 87 D8 -0.04297 0.03560 0.000001000.00000 88 D9 0.00815 -0.00631 0.000001000.00000 89 D10 0.17279 -0.14856 0.000001000.00000 90 D11 0.14987 -0.16805 0.000001000.00000 91 D12 0.14864 -0.15683 0.000001000.00000 92 D13 0.00453 0.00894 0.000001000.00000 93 D14 -0.01839 -0.01056 0.000001000.00000 94 D15 -0.01962 0.00067 0.000001000.00000 95 D16 0.00430 -0.00791 0.000001000.00000 96 D17 -0.01861 -0.02741 0.000001000.00000 97 D18 -0.00244 0.01604 0.000001000.00000 98 D19 0.00299 0.00843 0.000001000.00000 99 D20 -0.02558 0.02537 0.000001000.00000 100 D21 -0.00268 0.00299 0.000001000.00000 101 D22 0.00275 -0.00462 0.000001000.00000 102 D23 -0.02581 0.01232 0.000001000.00000 103 D24 -0.00502 0.00545 0.000001000.00000 104 D25 0.00041 -0.00217 0.000001000.00000 105 D26 -0.02816 0.01477 0.000001000.00000 106 D27 0.00815 -0.00535 0.000001000.00000 107 D28 0.01661 -0.01047 0.000001000.00000 108 D29 -0.16774 0.15293 0.000001000.00000 109 D30 -0.15927 0.14780 0.000001000.00000 110 D31 -0.00903 0.01837 0.000001000.00000 111 D32 -0.00057 0.01324 0.000001000.00000 112 D33 0.01016 0.00672 0.000001000.00000 113 D34 -0.00823 0.00531 0.000001000.00000 114 D35 -0.01176 0.00960 0.000001000.00000 115 D36 0.01561 -0.00415 0.000001000.00000 116 D37 -0.00278 -0.00556 0.000001000.00000 117 D38 -0.00631 -0.00127 0.000001000.00000 118 D39 0.02185 0.00055 0.000001000.00000 119 D40 0.00346 -0.00086 0.000001000.00000 120 D41 -0.00007 0.00343 0.000001000.00000 121 D42 0.00044 -0.01217 0.000001000.00000 122 D43 0.01882 0.00283 0.000001000.00000 123 D44 0.01339 -0.02848 0.000001000.00000 124 D45 0.06730 -0.06969 0.000001000.00000 125 D46 0.06312 -0.06958 0.000001000.00000 126 D47 0.06492 -0.06746 0.000001000.00000 127 D48 -0.00559 0.01184 0.000001000.00000 128 D49 -0.01235 0.01596 0.000001000.00000 129 D50 0.01480 0.01873 0.000001000.00000 130 D51 0.01367 0.01278 0.000001000.00000 131 D52 -0.15886 0.14035 0.000001000.00000 132 D53 -0.01283 0.03063 0.000001000.00000 133 D54 -0.01397 0.02468 0.000001000.00000 134 D55 -0.18650 0.15225 0.000001000.00000 135 D56 -0.05314 0.01820 0.000001000.00000 136 D57 -0.02064 0.02534 0.000001000.00000 137 D58 -0.02262 0.00407 0.000001000.00000 138 D59 0.00988 0.01121 0.000001000.00000 139 D60 0.05558 -0.06917 0.000001000.00000 140 D61 0.06142 -0.07725 0.000001000.00000 141 D62 0.07142 -0.07221 0.000001000.00000 142 D63 0.19727 -0.17380 0.000001000.00000 143 D64 0.20311 -0.18187 0.000001000.00000 144 D65 0.21311 -0.17684 0.000001000.00000 145 D66 0.02818 -0.04794 0.000001000.00000 146 D67 0.03403 -0.05602 0.000001000.00000 147 D68 0.04402 -0.05098 0.000001000.00000 148 D69 -0.02908 0.02219 0.000001000.00000 149 D70 -0.03529 0.02750 0.000001000.00000 150 D71 -0.04848 0.03232 0.000001000.00000 151 D72 -0.05781 0.08883 0.000001000.00000 152 D73 -0.05052 0.08858 0.000001000.00000 153 D74 -0.05381 0.06817 0.000001000.00000 154 D75 -0.04669 0.08732 0.000001000.00000 155 D76 -0.03941 0.08706 0.000001000.00000 156 D77 -0.04269 0.06666 0.000001000.00000 157 D78 -0.05302 0.09435 0.000001000.00000 158 D79 -0.04573 0.09410 0.000001000.00000 159 D80 -0.04902 0.07370 0.000001000.00000 160 D81 -0.01248 -0.00247 0.000001000.00000 161 D82 0.02123 -0.03038 0.000001000.00000 162 D83 -0.13719 0.07521 0.000001000.00000 163 D84 -0.00708 -0.03001 0.000001000.00000 164 D85 0.02663 -0.05792 0.000001000.00000 165 D86 -0.13179 0.04768 0.000001000.00000 166 D87 -0.01236 -0.01541 0.000001000.00000 167 D88 0.02136 -0.04332 0.000001000.00000 168 D89 -0.13706 0.06228 0.000001000.00000 169 D90 0.04117 -0.03883 0.000001000.00000 170 D91 0.01183 -0.04879 0.000001000.00000 171 D92 0.17976 -0.11386 0.000001000.00000 172 D93 0.15042 -0.12382 0.000001000.00000 173 D94 0.01210 0.00042 0.000001000.00000 174 D95 -0.01724 -0.00954 0.000001000.00000 RFO step: Lambda0=1.639889490D-03 Lambda=-1.42894906D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.781 Iteration 1 RMS(Cart)= 0.02712961 RMS(Int)= 0.00425425 Iteration 2 RMS(Cart)= 0.00509471 RMS(Int)= 0.00039952 Iteration 3 RMS(Cart)= 0.00001084 RMS(Int)= 0.00039938 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06295 0.00010 0.00000 0.00158 0.00158 2.06452 R2 2.64566 0.00148 0.00000 0.01915 0.01899 2.66464 R3 2.82618 0.00327 0.00000 0.00848 0.00763 2.83381 R4 4.11981 0.01605 0.00000 0.02955 0.02972 4.14953 R5 2.06553 0.00015 0.00000 0.00180 0.00180 2.06733 R6 2.80836 0.00381 0.00000 0.01260 0.01230 2.82066 R7 4.13747 0.01299 0.00000 0.00387 0.00311 4.14059 R8 2.66014 0.00528 0.00000 0.00946 0.00948 2.66962 R9 2.30471 0.00464 0.00000 0.00421 0.00421 2.30892 R10 3.41426 0.02295 0.00000 0.26160 0.26199 3.67625 R11 2.65756 0.00381 0.00000 0.01167 0.01124 2.66880 R12 2.30527 0.00101 0.00000 0.00168 0.00168 2.30695 R13 2.07963 0.00014 0.00000 0.00049 0.00049 2.08013 R14 2.61684 -0.00256 0.00000 0.00966 0.00978 2.62663 R15 2.64254 0.00705 0.00000 0.00833 0.00832 2.65086 R16 2.08108 0.00087 0.00000 0.00333 0.00333 2.08441 R17 2.82424 0.00091 0.00000 0.00222 0.00270 2.82694 R18 2.13974 0.00245 0.00000 -0.00542 -0.00428 2.13546 R19 2.11511 -0.00027 0.00000 -0.00172 -0.00172 2.11339 R20 2.86735 0.00172 0.00000 0.00301 0.00351 2.87086 R21 2.12541 0.00002 0.00000 -0.00008 -0.00008 2.12533 R22 2.12365 0.00056 0.00000 0.00164 0.00164 2.12529 R23 2.81873 0.00226 0.00000 0.00719 0.00740 2.82613 R24 2.08048 0.00068 0.00000 0.00268 0.00268 2.08317 R25 2.61801 -0.00189 0.00000 0.01221 0.01208 2.63009 R26 2.07845 0.00016 0.00000 0.00046 0.00046 2.07891 A1 2.23571 -0.00024 0.00000 -0.01041 -0.01077 2.22494 A2 2.10681 -0.00082 0.00000 -0.01035 -0.01060 2.09622 A3 1.47275 0.00214 0.00000 0.04865 0.04919 1.52194 A4 1.86048 0.00100 0.00000 0.00323 0.00290 1.86338 A5 1.87354 -0.00121 0.00000 -0.01298 -0.01306 1.86048 A6 1.76643 -0.00123 0.00000 -0.00009 -0.00036 1.76607 A7 2.22072 -0.00031 0.00000 -0.01105 -0.01136 2.20936 A8 1.87241 0.00076 0.00000 -0.00090 -0.00073 1.87168 A9 1.88743 -0.00052 0.00000 0.00255 0.00249 1.88992 A10 2.09336 -0.00033 0.00000 0.00324 0.00324 2.09660 A11 1.48477 0.00141 0.00000 0.02871 0.02911 1.51388 A12 1.77451 -0.00143 0.00000 -0.01574 -0.01621 1.75829 A13 1.90674 -0.00132 0.00000 -0.00484 -0.00472 1.90202 A14 2.33877 0.00093 0.00000 0.00716 0.00711 2.34587 A15 1.52113 0.00108 0.00000 0.01078 0.00960 1.53074 A16 2.03206 0.00040 0.00000 0.00140 0.00073 2.03278 A17 1.48591 -0.00027 0.00000 -0.02479 -0.02367 1.46224 A18 1.76983 -0.00114 0.00000 -0.02123 -0.02107 1.74876 A19 1.90770 -0.00099 0.00000 -0.00454 -0.00485 1.90285 A20 2.34549 0.00088 0.00000 0.00446 0.00463 2.35012 A21 2.02925 0.00011 0.00000 0.00001 0.00018 2.02943 A22 1.87628 0.00059 0.00000 0.00822 0.00819 1.88447 A23 2.09750 0.00047 0.00000 0.00096 0.00096 2.09846 A24 2.09379 -0.00025 0.00000 0.00365 0.00367 2.09746 A25 2.07990 -0.00019 0.00000 -0.00622 -0.00626 2.07364 A26 1.62967 -0.00086 0.00000 -0.00042 -0.00062 1.62906 A27 1.83492 -0.00164 0.00000 -0.03862 -0.03834 1.79659 A28 1.56458 0.00246 0.00000 0.04579 0.04576 1.61035 A29 2.08004 0.00005 0.00000 0.00119 0.00093 2.08097 A30 2.13483 0.00022 0.00000 -0.00340 -0.00368 2.13115 A31 2.01266 -0.00024 0.00000 -0.00043 0.00005 2.01272 A32 1.84805 0.00169 0.00000 0.01118 0.01103 1.85908 A33 1.93397 -0.00059 0.00000 -0.00330 -0.00283 1.93114 A34 1.97632 -0.00002 0.00000 -0.00227 -0.00313 1.97319 A35 1.88040 -0.00061 0.00000 -0.00526 -0.00604 1.87435 A36 1.86470 -0.00054 0.00000 0.00604 0.00743 1.87213 A37 1.95333 0.00013 0.00000 -0.00520 -0.00535 1.94798 A38 2.35233 -0.00410 0.00000 -0.07752 -0.07605 2.27628 A39 1.89598 -0.00003 0.00000 0.01005 0.01002 1.90600 A40 1.92915 0.00002 0.00000 -0.00521 -0.00543 1.92373 A41 1.97052 0.00030 0.00000 -0.00272 -0.00257 1.96795 A42 1.86807 -0.00004 0.00000 -0.00259 -0.00249 1.86558 A43 1.91779 0.00054 0.00000 0.01077 0.01074 1.92853 A44 1.87968 -0.00080 0.00000 -0.01036 -0.01054 1.86914 A45 1.73759 0.00223 0.00000 0.03354 0.03348 1.77107 A46 1.78276 -0.00212 0.00000 -0.03637 -0.03656 1.74620 A47 1.58284 -0.00028 0.00000 0.01251 0.01275 1.59560 A48 2.00581 0.00108 0.00000 0.01281 0.01324 2.01905 A49 2.08053 -0.00057 0.00000 -0.01180 -0.01230 2.06823 A50 2.11158 -0.00045 0.00000 -0.00560 -0.00556 2.10602 A51 2.06468 -0.00039 0.00000 -0.00676 -0.00711 2.05757 A52 2.10006 -0.00042 0.00000 0.00126 0.00142 2.10148 A53 2.10515 0.00083 0.00000 0.00335 0.00346 2.10861 D1 0.00346 -0.00023 0.00000 -0.00223 -0.00236 0.00109 D2 2.67826 -0.00002 0.00000 -0.02042 -0.02025 2.65801 D3 -1.70324 -0.00155 0.00000 -0.03766 -0.03797 -1.74121 D4 -2.71273 0.00007 0.00000 0.04362 0.04331 -2.66942 D5 -0.03793 0.00028 0.00000 0.02544 0.02542 -0.01251 D6 1.86376 -0.00125 0.00000 0.00819 0.00770 1.87146 D7 1.68908 0.00153 0.00000 0.04772 0.04789 1.73697 D8 -1.91930 0.00174 0.00000 0.02953 0.03000 -1.88930 D9 -0.01761 0.00021 0.00000 0.01229 0.01228 -0.00533 D10 -2.73722 0.00054 0.00000 0.02226 0.02213 -2.71509 D11 0.28264 0.00071 0.00000 0.06227 0.06238 0.34502 D12 2.08264 0.00033 0.00000 0.04434 0.04346 2.12610 D13 0.01700 0.00039 0.00000 -0.01985 -0.01989 -0.00288 D14 3.03686 0.00056 0.00000 0.02016 0.02036 3.05722 D15 -1.44632 0.00018 0.00000 0.00223 0.00144 -1.44488 D16 1.97352 -0.00110 0.00000 -0.03303 -0.03338 1.94014 D17 -1.28981 -0.00093 0.00000 0.00698 0.00687 -1.28294 D18 1.23687 -0.00072 0.00000 -0.01601 -0.01611 1.22076 D19 -0.88295 -0.00008 0.00000 -0.00807 -0.00844 -0.89139 D20 -2.91081 -0.00036 0.00000 -0.01641 -0.01617 -2.92699 D21 -1.00112 -0.00100 0.00000 -0.01904 -0.01908 -1.02021 D22 -3.12094 -0.00037 0.00000 -0.01110 -0.01142 -3.13236 D23 1.13438 -0.00065 0.00000 -0.01944 -0.01915 1.11523 D24 -2.94768 -0.00119 0.00000 -0.01819 -0.01777 -2.96545 D25 1.21569 -0.00055 0.00000 -0.01025 -0.01010 1.20559 D26 -0.81218 -0.00083 0.00000 -0.01859 -0.01784 -0.83001 D27 0.04750 -0.00092 0.00000 -0.02367 -0.02343 0.02407 D28 -3.04992 -0.00079 0.00000 -0.02191 -0.02193 -3.07185 D29 2.76285 -0.00075 0.00000 -0.04472 -0.04450 2.71835 D30 -0.33458 -0.00062 0.00000 -0.04295 -0.04300 -0.37757 D31 -1.93180 0.00000 0.00000 -0.01942 -0.01907 -1.95087 D32 1.25396 0.00013 0.00000 -0.01766 -0.01756 1.23639 D33 -1.03821 0.00090 0.00000 -0.00024 -0.00040 -1.03862 D34 -3.10212 -0.00034 0.00000 -0.01399 -0.01377 -3.11589 D35 1.05258 0.00051 0.00000 -0.00607 -0.00591 1.04667 D36 3.01699 0.00082 0.00000 0.00116 0.00081 3.01780 D37 0.95309 -0.00042 0.00000 -0.01259 -0.01256 0.94053 D38 -1.17540 0.00043 0.00000 -0.00466 -0.00470 -1.18010 D39 0.92983 0.00092 0.00000 -0.00728 -0.00744 0.92239 D40 -1.13407 -0.00032 0.00000 -0.02103 -0.02081 -1.15488 D41 3.02063 0.00053 0.00000 -0.01311 -0.01295 3.00768 D42 0.01261 -0.00094 0.00000 0.00521 0.00536 0.01796 D43 -3.03128 -0.00114 0.00000 -0.02745 -0.02734 -3.05863 D44 1.50083 0.00026 0.00000 0.00839 0.00776 1.50859 D45 -0.23986 -0.00002 0.00000 0.02756 0.02734 -0.21252 D46 -2.15279 0.00140 0.00000 0.03154 0.03130 -2.12149 D47 2.10565 0.00105 0.00000 0.03473 0.03414 2.13980 D48 -0.03633 0.00116 0.00000 0.01072 0.01055 -0.02578 D49 3.07007 0.00108 0.00000 0.00947 0.00952 3.07958 D50 -1.83173 0.00132 0.00000 0.02764 0.02749 -1.80424 D51 0.07795 -0.00112 0.00000 -0.01766 -0.01757 0.06038 D52 2.85073 -0.00107 0.00000 -0.02613 -0.02603 2.82470 D53 1.14403 0.00153 0.00000 0.01694 0.01700 1.16104 D54 3.05372 -0.00091 0.00000 -0.02837 -0.02805 3.02566 D55 -0.45669 -0.00086 0.00000 -0.03683 -0.03652 -0.49321 D56 3.06034 -0.00025 0.00000 -0.02943 -0.02937 3.03097 D57 0.09217 -0.00048 0.00000 -0.01588 -0.01590 0.07627 D58 0.08422 -0.00053 0.00000 -0.01849 -0.01863 0.06558 D59 -2.88396 -0.00076 0.00000 -0.00494 -0.00515 -2.88911 D60 0.60213 0.00125 0.00000 0.03635 0.03774 0.63987 D61 2.63636 0.00119 0.00000 0.03478 0.03538 2.67175 D62 -1.43538 0.00086 0.00000 0.02326 0.02346 -1.41191 D63 2.23867 0.00180 0.00000 0.06474 0.06576 2.30442 D64 -2.01028 0.00174 0.00000 0.06317 0.06339 -1.94688 D65 0.20117 0.00141 0.00000 0.05166 0.05148 0.25264 D66 -1.25858 0.00190 0.00000 0.05693 0.05781 -1.20077 D67 0.77565 0.00184 0.00000 0.05536 0.05545 0.83110 D68 2.98710 0.00152 0.00000 0.04384 0.04353 3.03063 D69 -0.41612 -0.00100 0.00000 -0.02894 -0.02798 -0.44410 D70 -2.48623 -0.00089 0.00000 -0.02829 -0.02737 -2.51359 D71 1.69530 -0.00042 0.00000 -0.02263 -0.02185 1.67345 D72 2.49153 0.00045 0.00000 0.00430 0.00444 2.49597 D73 -1.74696 0.00039 0.00000 0.00416 0.00424 -1.74272 D74 0.35974 -0.00041 0.00000 -0.01473 -0.01477 0.34497 D75 0.46385 -0.00125 0.00000 -0.01186 -0.01200 0.45185 D76 2.50854 -0.00132 0.00000 -0.01200 -0.01220 2.49634 D77 -1.66794 -0.00212 0.00000 -0.03090 -0.03121 -1.69915 D78 -1.59047 -0.00026 0.00000 -0.00631 -0.00625 -1.59672 D79 0.45422 -0.00032 0.00000 -0.00645 -0.00645 0.44777 D80 2.56092 -0.00113 0.00000 -0.02535 -0.02546 2.53546 D81 0.93865 0.00026 0.00000 -0.00361 -0.00358 0.93507 D82 2.82831 -0.00061 0.00000 -0.02297 -0.02277 2.80554 D83 -0.74048 -0.00057 0.00000 -0.03499 -0.03472 -0.77519 D84 -1.18085 -0.00029 0.00000 -0.02235 -0.02250 -1.20335 D85 0.70882 -0.00117 0.00000 -0.04171 -0.04170 0.66712 D86 -2.85997 -0.00113 0.00000 -0.05373 -0.05364 -2.91361 D87 3.07333 -0.00008 0.00000 -0.01922 -0.01928 3.05404 D88 -1.32019 -0.00095 0.00000 -0.03857 -0.03848 -1.35867 D89 1.39421 -0.00092 0.00000 -0.05059 -0.05042 1.34378 D90 -1.24370 -0.00134 0.00000 0.00788 0.00784 -1.23586 D91 1.72395 -0.00124 0.00000 -0.00593 -0.00591 1.71804 D92 0.52535 0.00100 0.00000 0.05223 0.05186 0.57721 D93 -2.79019 0.00110 0.00000 0.03841 0.03811 -2.75208 D94 -3.06992 0.00142 0.00000 0.04389 0.04385 -3.02606 D95 -0.10227 0.00151 0.00000 0.03008 0.03010 -0.07217 Item Value Threshold Converged? Maximum Force 0.022950 0.000450 NO RMS Force 0.002708 0.000300 NO Maximum Displacement 0.133076 0.001800 NO RMS Displacement 0.030293 0.001200 NO Predicted change in Energy=-6.990480D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029435 -0.794207 2.719500 2 1 0 -0.877074 -1.467613 2.866416 3 6 0 -0.038695 0.615552 2.747579 4 1 0 -0.906052 1.258550 2.923775 5 6 0 1.351266 -1.225632 3.114843 6 6 0 1.321271 1.058441 3.174528 7 8 0 2.136696 -0.078603 3.366141 8 8 0 1.834343 2.138871 3.418949 9 8 0 1.882538 -2.305911 3.323660 10 6 0 -1.261871 -0.709859 0.356645 11 1 0 -2.204710 -1.271022 0.268252 12 6 0 -0.069258 -1.379698 0.603533 13 1 0 -0.070487 -2.481647 0.652204 14 6 0 1.263616 -0.752265 0.343455 15 1 0 1.887952 -0.929064 1.268619 16 1 0 1.778756 -1.259985 -0.509528 17 6 0 1.183203 0.750290 0.134129 18 1 0 2.083466 1.237451 0.600066 19 1 0 1.212518 0.991936 -0.963868 20 6 0 -0.075560 1.344047 0.681454 21 1 0 -0.052375 2.431532 0.860468 22 6 0 -1.279610 0.690561 0.435926 23 1 0 -2.235245 1.233540 0.482654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092498 0.000000 3 C 1.410069 2.248684 0.000000 4 H 2.241427 2.726921 1.093984 0.000000 5 C 1.499587 2.255165 2.335986 3.362016 0.000000 6 C 2.337469 3.362827 1.492630 2.250308 2.285050 7 O 2.371152 3.355873 2.365755 3.352907 1.412702 8 O 3.544833 4.545745 2.505895 2.920603 3.412583 9 O 2.511156 2.920150 3.543720 4.543295 1.221826 10 C 2.666288 2.649757 2.994902 3.254443 3.834340 11 H 3.311765 2.924333 3.794449 3.890636 4.555228 12 C 2.195838 2.404358 2.928974 3.611662 2.889344 13 H 2.668868 2.565460 3.739552 4.455029 3.108625 14 C 2.705426 3.385205 3.057245 3.925416 2.812891 15 H 2.408239 3.238574 2.878390 3.915566 1.945387 16 H 3.730030 4.300412 4.174867 5.033764 3.649657 17 C 3.246553 4.077895 2.888133 3.522136 3.580108 18 H 3.617179 4.606356 3.082554 3.786461 3.595414 19 H 4.277845 5.008678 3.934722 4.435448 4.644647 20 C 2.954300 3.649920 2.191104 2.392704 3.815818 21 H 3.723159 4.461759 2.619000 2.522278 4.519653 22 C 2.997028 3.275215 2.624735 2.579060 4.215436 23 H 3.739095 3.850088 3.215062 2.779649 5.083208 6 7 8 9 10 6 C 0.000000 7 O 1.412269 0.000000 8 O 1.220783 2.238615 0.000000 9 O 3.414107 2.242165 4.446064 0.000000 10 C 4.211885 4.583209 5.203797 4.608456 0.000000 11 H 5.128877 5.465033 6.153715 5.206929 1.100755 12 C 3.806326 3.767106 4.891891 3.473683 1.389950 13 H 4.564136 4.244024 5.712482 3.313890 2.155455 14 C 3.361095 3.217565 4.259467 3.417383 2.525877 15 H 2.811369 2.277006 3.746868 2.473648 3.286507 16 H 4.376833 4.067505 5.195021 3.974678 3.209097 17 C 3.059093 3.470175 3.625215 4.472420 2.856560 18 H 2.690882 3.063659 2.969971 4.473673 3.878472 19 H 4.140360 4.555122 4.572878 5.450470 3.280619 20 C 2.871956 3.758398 3.431232 4.913003 2.394027 21 H 3.021119 4.167878 3.192363 5.679311 3.403683 22 C 3.794715 4.566062 4.548926 5.226570 1.402774 23 H 4.463816 5.399082 5.099313 6.128227 2.177185 11 12 13 14 15 11 H 0.000000 12 C 2.164342 0.000000 13 H 2.483534 1.103025 0.000000 14 C 3.507713 1.495950 2.205884 0.000000 15 H 4.227002 2.115675 2.574095 1.130036 0.000000 16 H 4.058702 2.160646 2.502355 1.118360 1.811971 17 C 3.947359 2.515124 3.505076 1.519195 2.145686 18 H 4.979055 3.388761 4.298130 2.167249 2.275736 19 H 4.279783 3.118388 4.040244 2.180353 3.021663 20 C 3.397440 2.724867 3.825810 2.510410 3.060584 21 H 4.323444 3.819918 4.917625 3.483633 3.901930 22 C 2.175254 2.403958 3.401714 2.925456 3.653766 23 H 2.513908 3.396340 4.303202 4.025522 4.721795 16 17 18 19 20 16 H 0.000000 17 C 2.193213 0.000000 18 H 2.749769 1.124676 0.000000 19 H 2.366051 1.124656 1.806853 0.000000 20 C 3.411438 1.495526 2.163188 2.119012 0.000000 21 H 4.342491 2.209253 2.460784 2.645863 1.102364 22 C 3.748615 2.481954 3.411203 2.874187 1.391784 23 H 4.828488 3.469984 4.320308 3.746715 2.171629 21 22 23 21 H 0.000000 22 C 2.171940 0.000000 23 H 2.518501 1.100113 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 -0.309395 -0.715418 -1.071939 2 1 0 0.048647 -1.395447 -1.848417 3 6 0 -0.259091 0.693748 -1.075670 4 1 0 0.150106 1.329527 -1.866330 5 6 0 -1.472833 -1.104404 -0.209466 6 6 0 -1.393700 1.179121 -0.236015 7 8 0 -2.089396 0.066274 0.285600 8 8 0 -1.844842 2.278350 0.044126 9 8 0 -2.009417 -2.164559 0.075152 10 6 0 2.321641 -0.762802 -0.642404 11 1 0 2.930161 -1.343369 -1.352550 12 6 0 1.378154 -1.400049 0.154911 13 1 0 1.287447 -2.498368 0.108755 14 6 0 0.817812 -0.763027 1.387018 15 1 0 -0.304115 -0.885669 1.330269 16 1 0 1.167041 -1.301384 2.302954 17 6 0 1.104942 0.726486 1.469846 18 1 0 0.216562 1.250121 1.918715 19 1 0 1.976702 0.916855 2.154421 20 6 0 1.449481 1.323857 0.142805 21 1 0 1.344326 2.418775 0.069971 22 6 0 2.335644 0.639293 -0.683725 23 1 0 2.896440 1.167614 -1.468985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2267396 0.8665865 0.6637748 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 469.9030942942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.006507 -0.005910 0.008253 Ang= 1.38 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) = -0.408602970128E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002311623 0.009598401 0.009392573 2 1 0.000308008 0.001275526 0.000117022 3 6 0.001871882 -0.009808920 0.007432387 4 1 0.000825756 -0.000997358 0.000468617 5 6 -0.007942238 -0.000018433 0.012519018 6 6 -0.001493707 -0.002458673 -0.000661061 7 8 -0.002631604 0.000519755 0.000484019 8 8 -0.000419135 -0.002580780 -0.001826216 9 8 -0.000608851 0.003630019 -0.001519526 10 6 0.004802357 -0.004316869 0.001759291 11 1 0.000334348 0.000673375 -0.000269414 12 6 -0.001915607 0.001664271 -0.014225142 13 1 0.000769248 0.000665371 0.003765705 14 6 -0.005720343 0.002118510 0.006279608 15 1 0.009896814 -0.002315160 -0.015665860 16 1 -0.001591895 0.000978525 -0.002320714 17 6 -0.000971968 0.000970642 0.002763749 18 1 -0.001245547 0.000070632 0.000106069 19 1 0.000248718 -0.000438220 -0.000409425 20 6 -0.002084866 -0.000682879 -0.013266827 21 1 -0.000037459 -0.001155222 0.002714929 22 6 0.004963374 0.003129163 0.003722101 23 1 0.000331092 -0.000521676 -0.001360906 ------------------------------------------------------------------- Cartesian Forces: Max 0.015665860 RMS 0.004757153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013164276 RMS 0.001922211 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 --- -0.02174 0.00756 0.00842 0.01277 0.01506 Eigenvalues --- 0.01889 0.01999 0.02136 0.02185 0.02745 Eigenvalues --- 0.02924 0.03261 0.03404 0.03616 0.03935 Eigenvalues --- 0.04309 0.04513 0.04922 0.05525 0.05931 Eigenvalues --- 0.06662 0.06965 0.07126 0.07382 0.07944 Eigenvalues --- 0.08149 0.08431 0.08972 0.09801 0.10205 Eigenvalues --- 0.11735 0.11934 0.13350 0.14417 0.15616 Eigenvalues --- 0.15805 0.17333 0.18659 0.19223 0.24955 Eigenvalues --- 0.24980 0.25806 0.27709 0.29740 0.29947 Eigenvalues --- 0.31300 0.31357 0.31445 0.31716 0.32681 Eigenvalues --- 0.32686 0.32885 0.33055 0.33094 0.34079 Eigenvalues --- 0.34079 0.37164 0.39281 0.41880 0.43553 Eigenvalues --- 0.44656 0.96172 0.962461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 D64 D65 D63 1 0.44826 0.43319 -0.17733 -0.17514 -0.16363 D2 D55 D10 D52 D4 1 0.16247 0.15194 -0.15170 0.15124 -0.15123 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00681 -0.01165 0.00611 -0.02174 2 R2 0.05283 -0.10144 -0.00291 0.00756 3 R3 -0.00259 0.00446 0.00027 0.00842 4 R4 -0.13973 0.44826 0.00870 0.01277 5 R5 0.00714 -0.00607 -0.00094 0.01506 6 R6 0.00002 0.00931 -0.00246 0.01889 7 R7 -0.15620 0.43319 0.00094 0.01999 8 R8 -0.00046 -0.00313 -0.00226 0.02136 9 R9 0.00190 -0.00482 -0.00466 0.02185 10 R10 0.49675 -0.04050 -0.00341 0.02745 11 R11 -0.00265 -0.00107 -0.00458 0.02924 12 R12 0.00168 -0.00092 -0.00489 0.03261 13 R13 -0.00115 0.00355 0.00200 0.03404 14 R14 0.04598 -0.07896 0.00222 0.03616 15 R15 -0.03250 0.09903 0.00429 0.03935 16 R16 0.00436 0.00071 -0.00192 0.04309 17 R17 0.02045 -0.01918 0.00147 0.04513 18 R18 0.00556 0.00289 0.00142 0.04922 19 R19 -0.00202 -0.01007 -0.00462 0.05525 20 R20 0.00427 0.00759 0.01116 0.05931 21 R21 -0.00030 0.00152 -0.00026 0.06662 22 R22 -0.00177 0.00278 -0.00202 0.06965 23 R23 0.01477 -0.01819 -0.00159 0.07126 24 R24 0.00421 -0.00084 -0.00295 0.07382 25 R25 0.04312 -0.07826 0.00253 0.07944 26 R26 -0.00129 0.00383 0.00028 0.08149 27 A1 -0.04173 0.04632 -0.00129 0.08431 28 A2 -0.02714 0.00596 0.00282 0.08972 29 A3 0.12663 -0.09492 0.00072 0.09801 30 A4 -0.00861 0.01342 0.00079 0.10205 31 A5 -0.01032 -0.00585 0.00093 0.11735 32 A6 0.03910 -0.03370 0.00217 0.11934 33 A7 -0.04603 0.04584 -0.00056 0.13350 34 A8 -0.00813 0.01252 0.00052 0.14417 35 A9 0.00043 -0.01077 -0.00016 0.15616 36 A10 -0.02693 0.01868 0.00073 0.15805 37 A11 0.11465 -0.09762 0.00009 0.17333 38 A12 0.04439 -0.04516 0.00055 0.18659 39 A13 0.00583 -0.00406 0.00014 0.19223 40 A14 -0.00123 0.00625 -0.00058 0.24955 41 A15 -0.00126 -0.02095 0.00021 0.24980 42 A16 -0.00521 -0.00166 -0.00280 0.25806 43 A17 0.02427 -0.00251 0.00118 0.27709 44 A18 -0.00948 0.01496 -0.00405 0.29740 45 A19 0.00487 -0.00584 -0.00164 0.29947 46 A20 -0.00191 0.00239 0.00022 0.31300 47 A21 -0.00316 0.00347 -0.00078 0.31357 48 A22 0.00598 -0.01545 0.00057 0.31445 49 A23 -0.00863 0.00271 -0.00202 0.31716 50 A24 0.02091 -0.01719 0.00001 0.32681 51 A25 -0.01527 0.01486 -0.00084 0.32686 52 A26 0.05467 -0.04842 0.00064 0.32885 53 A27 -0.02425 0.00185 -0.00074 0.33055 54 A28 0.11442 -0.07404 -0.00081 0.33094 55 A29 -0.01603 0.02189 -0.00038 0.34079 56 A30 -0.03648 0.01849 -0.00072 0.34079 57 A31 -0.00123 0.00387 -0.00133 0.37164 58 A32 0.00467 -0.01006 -0.00631 0.39281 59 A33 0.00215 -0.00032 -0.00819 0.41880 60 A34 -0.01465 0.01249 -0.00128 0.43553 61 A35 0.00000 -0.00659 0.00653 0.44656 62 A36 -0.00099 0.00896 -0.00220 0.96172 63 A37 0.00919 -0.00542 -0.00387 0.96246 64 A38 -0.16359 0.14681 0.000001000.00000 65 A39 0.00317 0.02241 0.000001000.00000 66 A40 0.00395 -0.01446 0.000001000.00000 67 A41 -0.01218 0.01558 0.000001000.00000 68 A42 0.00229 -0.00621 0.000001000.00000 69 A43 0.00365 0.00995 0.000001000.00000 70 A44 -0.00015 -0.02958 0.000001000.00000 71 A45 0.08404 -0.03699 0.000001000.00000 72 A46 -0.00966 -0.02438 0.000001000.00000 73 A47 0.07029 -0.04134 0.000001000.00000 74 A48 -0.00474 0.02493 0.000001000.00000 75 A49 -0.04732 0.01215 0.000001000.00000 76 A50 -0.01292 0.00846 0.000001000.00000 77 A51 -0.02087 0.01687 0.000001000.00000 78 A52 0.02373 -0.02299 0.000001000.00000 79 A53 -0.00645 0.00215 0.000001000.00000 80 D1 -0.00169 -0.00521 0.000001000.00000 81 D2 -0.18015 0.16247 0.000001000.00000 82 D3 -0.13305 0.11198 0.000001000.00000 83 D4 0.17654 -0.15123 0.000001000.00000 84 D5 -0.00192 0.01645 0.000001000.00000 85 D6 0.04518 -0.03404 0.000001000.00000 86 D7 0.14045 -0.11652 0.000001000.00000 87 D8 -0.03801 0.05116 0.000001000.00000 88 D9 0.00908 0.00067 0.000001000.00000 89 D10 0.16873 -0.15170 0.000001000.00000 90 D11 0.15875 -0.14336 0.000001000.00000 91 D12 0.14392 -0.14202 0.000001000.00000 92 D13 0.00105 -0.00576 0.000001000.00000 93 D14 -0.00892 0.00259 0.000001000.00000 94 D15 -0.02375 0.00393 0.000001000.00000 95 D16 0.00258 -0.02123 0.000001000.00000 96 D17 -0.00740 -0.01289 0.000001000.00000 97 D18 -0.00762 0.01153 0.000001000.00000 98 D19 -0.00241 0.00292 0.000001000.00000 99 D20 -0.02894 0.01910 0.000001000.00000 100 D21 -0.00494 -0.00402 0.000001000.00000 101 D22 0.00027 -0.01264 0.000001000.00000 102 D23 -0.02626 0.00354 0.000001000.00000 103 D24 -0.00768 -0.00337 0.000001000.00000 104 D25 -0.00247 -0.01198 0.000001000.00000 105 D26 -0.02900 0.00420 0.000001000.00000 106 D27 0.00224 -0.02208 0.000001000.00000 107 D28 0.00826 -0.02250 0.000001000.00000 108 D29 -0.16924 0.14181 0.000001000.00000 109 D30 -0.16322 0.14139 0.000001000.00000 110 D31 -0.01406 0.00443 0.000001000.00000 111 D32 -0.00804 0.00401 0.000001000.00000 112 D33 0.00785 0.00417 0.000001000.00000 113 D34 -0.01039 -0.00274 0.000001000.00000 114 D35 -0.01149 0.00117 0.000001000.00000 115 D36 0.01419 -0.00645 0.000001000.00000 116 D37 -0.00404 -0.01335 0.000001000.00000 117 D38 -0.00515 -0.00944 0.000001000.00000 118 D39 0.01832 -0.00531 0.000001000.00000 119 D40 0.00009 -0.01221 0.000001000.00000 120 D41 -0.00102 -0.00830 0.000001000.00000 121 D42 0.00043 -0.00823 0.000001000.00000 122 D43 0.00829 -0.01534 0.000001000.00000 123 D44 0.00687 -0.03090 0.000001000.00000 124 D45 0.07077 -0.05909 0.000001000.00000 125 D46 0.06668 -0.05791 0.000001000.00000 126 D47 0.06809 -0.05534 0.000001000.00000 127 D48 -0.00178 0.01882 0.000001000.00000 128 D49 -0.00657 0.01917 0.000001000.00000 129 D50 0.00558 0.03478 0.000001000.00000 130 D51 0.00647 0.01281 0.000001000.00000 131 D52 -0.16074 0.15124 0.000001000.00000 132 D53 -0.01145 0.03548 0.000001000.00000 133 D54 -0.01055 0.01351 0.000001000.00000 134 D55 -0.17776 0.15194 0.000001000.00000 135 D56 -0.04452 -0.00508 0.000001000.00000 136 D57 -0.02229 0.01821 0.000001000.00000 137 D58 -0.02444 -0.00784 0.000001000.00000 138 D59 -0.00222 0.01545 0.000001000.00000 139 D60 0.06880 -0.06116 0.000001000.00000 140 D61 0.07256 -0.07486 0.000001000.00000 141 D62 0.07520 -0.07267 0.000001000.00000 142 D63 0.20250 -0.16363 0.000001000.00000 143 D64 0.20626 -0.17733 0.000001000.00000 144 D65 0.20890 -0.17514 0.000001000.00000 145 D66 0.03874 -0.02673 0.000001000.00000 146 D67 0.04251 -0.04044 0.000001000.00000 147 D68 0.04514 -0.03825 0.000001000.00000 148 D69 -0.03278 0.00578 0.000001000.00000 149 D70 -0.03771 0.01471 0.000001000.00000 150 D71 -0.04801 0.01981 0.000001000.00000 151 D72 -0.06006 0.11594 0.000001000.00000 152 D73 -0.05312 0.11329 0.000001000.00000 153 D74 -0.05864 0.07602 0.000001000.00000 154 D75 -0.05684 0.11548 0.000001000.00000 155 D76 -0.04990 0.11283 0.000001000.00000 156 D77 -0.05543 0.07555 0.000001000.00000 157 D78 -0.06134 0.12102 0.000001000.00000 158 D79 -0.05440 0.11837 0.000001000.00000 159 D80 -0.05992 0.08110 0.000001000.00000 160 D81 -0.00730 -0.01026 0.000001000.00000 161 D82 0.02728 -0.05064 0.000001000.00000 162 D83 -0.12486 0.05611 0.000001000.00000 163 D84 -0.00544 -0.05771 0.000001000.00000 164 D85 0.02915 -0.09810 0.000001000.00000 165 D86 -0.12300 0.00866 0.000001000.00000 166 D87 -0.00999 -0.03879 0.000001000.00000 167 D88 0.02460 -0.07917 0.000001000.00000 168 D89 -0.12755 0.02758 0.000001000.00000 169 D90 0.04186 -0.02958 0.000001000.00000 170 D91 0.02291 -0.05578 0.000001000.00000 171 D92 0.17061 -0.09352 0.000001000.00000 172 D93 0.15167 -0.11972 0.000001000.00000 173 D94 0.01214 0.02303 0.000001000.00000 174 D95 -0.00681 -0.00317 0.000001000.00000 RFO step: Lambda0=1.598242021D-03 Lambda=-1.00697592D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.705 Iteration 1 RMS(Cart)= 0.02872485 RMS(Int)= 0.00389429 Iteration 2 RMS(Cart)= 0.00457226 RMS(Int)= 0.00048874 Iteration 3 RMS(Cart)= 0.00000951 RMS(Int)= 0.00048864 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06452 -0.00101 0.00000 -0.00246 -0.00246 2.06207 R2 2.66464 -0.00919 0.00000 -0.01400 -0.01419 2.65045 R3 2.83381 -0.00442 0.00000 -0.02688 -0.02792 2.80589 R4 4.14953 0.00806 0.00000 -0.00597 -0.00565 4.14388 R5 2.06733 -0.00117 0.00000 -0.00385 -0.00385 2.06348 R6 2.82066 -0.00404 0.00000 -0.02082 -0.02116 2.79950 R7 4.14059 0.00678 0.00000 -0.02754 -0.02835 4.11223 R8 2.66962 -0.00337 0.00000 -0.01309 -0.01310 2.65652 R9 2.30892 -0.00373 0.00000 -0.00630 -0.00630 2.30261 R10 3.67625 0.01316 0.00000 0.25703 0.25727 3.93351 R11 2.66880 -0.00398 0.00000 -0.01227 -0.01281 2.65599 R12 2.30695 -0.00283 0.00000 -0.00419 -0.00419 2.30276 R13 2.08013 -0.00061 0.00000 -0.00308 -0.00308 2.07704 R14 2.62663 -0.00659 0.00000 -0.00450 -0.00437 2.62226 R15 2.65086 -0.00017 0.00000 -0.01765 -0.01768 2.63318 R16 2.08441 -0.00050 0.00000 -0.00204 -0.00204 2.08237 R17 2.82694 -0.00266 0.00000 -0.00970 -0.00911 2.81782 R18 2.13546 0.00016 0.00000 -0.00891 -0.00760 2.12786 R19 2.11339 0.00059 0.00000 0.00349 0.00349 2.11688 R20 2.87086 -0.00126 0.00000 -0.00619 -0.00556 2.86531 R21 2.12533 -0.00092 0.00000 -0.00492 -0.00492 2.12041 R22 2.12529 0.00031 0.00000 0.00121 0.00121 2.12650 R23 2.82613 -0.00326 0.00000 -0.01317 -0.01288 2.81325 R24 2.08317 -0.00070 0.00000 -0.00291 -0.00291 2.08026 R25 2.63009 -0.00622 0.00000 -0.00210 -0.00225 2.62784 R26 2.07891 -0.00060 0.00000 -0.00318 -0.00318 2.07573 A1 2.22494 -0.00035 0.00000 -0.01168 -0.01193 2.21302 A2 2.09622 -0.00034 0.00000 -0.00507 -0.00512 2.09110 A3 1.52194 0.00079 0.00000 0.04062 0.04117 1.56311 A4 1.86338 0.00072 0.00000 0.00042 0.00006 1.86344 A5 1.86048 -0.00057 0.00000 -0.01170 -0.01184 1.84864 A6 1.76607 -0.00047 0.00000 0.00208 0.00171 1.76778 A7 2.20936 -0.00019 0.00000 -0.01043 -0.01073 2.19863 A8 1.87168 0.00028 0.00000 -0.00159 -0.00136 1.87033 A9 1.88992 0.00048 0.00000 0.00629 0.00623 1.89616 A10 2.09660 0.00006 0.00000 0.00137 0.00124 2.09784 A11 1.51388 0.00004 0.00000 0.02311 0.02352 1.53741 A12 1.75829 -0.00093 0.00000 -0.00981 -0.01032 1.74797 A13 1.90202 0.00032 0.00000 0.00501 0.00521 1.90723 A14 2.34587 0.00041 0.00000 0.00331 0.00340 2.34927 A15 1.53074 0.00129 0.00000 0.01503 0.01345 1.54419 A16 2.03278 -0.00071 0.00000 -0.00647 -0.00709 2.02569 A17 1.46224 -0.00014 0.00000 -0.02336 -0.02205 1.44019 A18 1.74876 -0.00138 0.00000 -0.01796 -0.01772 1.73104 A19 1.90285 0.00062 0.00000 0.00357 0.00321 1.90606 A20 2.35012 0.00018 0.00000 0.00237 0.00249 2.35261 A21 2.02943 -0.00081 0.00000 -0.00532 -0.00520 2.02424 A22 1.88447 -0.00193 0.00000 -0.00707 -0.00709 1.87739 A23 2.09846 0.00039 0.00000 0.00366 0.00366 2.10212 A24 2.09746 -0.00057 0.00000 0.00072 0.00073 2.09819 A25 2.07364 0.00019 0.00000 -0.00555 -0.00555 2.06809 A26 1.62906 -0.00106 0.00000 -0.00411 -0.00442 1.62464 A27 1.79659 -0.00096 0.00000 -0.03932 -0.03890 1.75768 A28 1.61035 0.00130 0.00000 0.04756 0.04754 1.65789 A29 2.08097 0.00028 0.00000 0.00184 0.00149 2.08246 A30 2.13115 -0.00010 0.00000 -0.00531 -0.00544 2.12571 A31 2.01272 0.00008 0.00000 0.00167 0.00211 2.01482 A32 1.85908 0.00153 0.00000 0.01487 0.01464 1.87372 A33 1.93114 -0.00064 0.00000 -0.00693 -0.00637 1.92477 A34 1.97319 -0.00014 0.00000 -0.00382 -0.00493 1.96826 A35 1.87435 -0.00030 0.00000 -0.00234 -0.00327 1.87108 A36 1.87213 -0.00041 0.00000 0.00912 0.01087 1.88300 A37 1.94798 0.00004 0.00000 -0.00900 -0.00926 1.93872 A38 2.27628 -0.00388 0.00000 -0.09361 -0.09179 2.18449 A39 1.90600 0.00011 0.00000 0.00905 0.00907 1.91507 A40 1.92373 0.00016 0.00000 -0.00546 -0.00576 1.91797 A41 1.96795 -0.00040 0.00000 -0.00475 -0.00441 1.96355 A42 1.86558 0.00008 0.00000 0.00122 0.00131 1.86688 A43 1.92853 0.00035 0.00000 0.00539 0.00534 1.93387 A44 1.86914 -0.00029 0.00000 -0.00552 -0.00575 1.86339 A45 1.77107 0.00134 0.00000 0.03140 0.03134 1.80241 A46 1.74620 -0.00084 0.00000 -0.03388 -0.03405 1.71216 A47 1.59560 -0.00115 0.00000 0.00716 0.00733 1.60292 A48 2.01905 0.00011 0.00000 0.00740 0.00782 2.02687 A49 2.06823 0.00008 0.00000 -0.00874 -0.00911 2.05912 A50 2.10602 0.00012 0.00000 -0.00077 -0.00079 2.10524 A51 2.05757 0.00030 0.00000 -0.00500 -0.00531 2.05225 A52 2.10148 -0.00067 0.00000 -0.00008 0.00011 2.10159 A53 2.10861 0.00044 0.00000 0.00452 0.00464 2.11325 D1 0.00109 0.00004 0.00000 0.00801 0.00788 0.00898 D2 2.65801 0.00041 0.00000 -0.01380 -0.01363 2.64438 D3 -1.74121 -0.00032 0.00000 -0.02296 -0.02331 -1.76452 D4 -2.66942 0.00000 0.00000 0.04509 0.04471 -2.62471 D5 -0.01251 0.00037 0.00000 0.02329 0.02320 0.01069 D6 1.87146 -0.00036 0.00000 0.01413 0.01352 1.88498 D7 1.73697 0.00047 0.00000 0.04739 0.04760 1.78457 D8 -1.88930 0.00084 0.00000 0.02558 0.02608 -1.86322 D9 -0.00533 0.00012 0.00000 0.01642 0.01641 0.01107 D10 -2.71509 -0.00001 0.00000 0.01670 0.01658 -2.69851 D11 0.34502 0.00031 0.00000 0.04646 0.04668 0.39169 D12 2.12610 -0.00028 0.00000 0.03662 0.03564 2.16174 D13 -0.00288 0.00000 0.00000 -0.01940 -0.01952 -0.02240 D14 3.05722 0.00031 0.00000 0.01037 0.01058 3.06781 D15 -1.44488 -0.00028 0.00000 0.00053 -0.00045 -1.44533 D16 1.94014 -0.00058 0.00000 -0.03124 -0.03177 1.90837 D17 -1.28294 -0.00026 0.00000 -0.00148 -0.00167 -1.28461 D18 1.22076 -0.00054 0.00000 -0.02272 -0.02276 1.19800 D19 -0.89139 -0.00032 0.00000 -0.01530 -0.01569 -0.90707 D20 -2.92699 -0.00061 0.00000 -0.02393 -0.02367 -2.95065 D21 -1.02021 -0.00035 0.00000 -0.02221 -0.02221 -1.04242 D22 -3.13236 -0.00013 0.00000 -0.01478 -0.01513 3.13570 D23 1.11523 -0.00042 0.00000 -0.02341 -0.02311 1.09212 D24 -2.96545 -0.00076 0.00000 -0.01964 -0.01907 -2.98451 D25 1.20559 -0.00054 0.00000 -0.01221 -0.01199 1.19360 D26 -0.83001 -0.00083 0.00000 -0.02084 -0.01997 -0.84998 D27 0.02407 -0.00061 0.00000 -0.02002 -0.01979 0.00428 D28 -3.07185 -0.00061 0.00000 -0.03799 -0.03808 -3.10993 D29 2.71835 -0.00035 0.00000 -0.04398 -0.04373 2.67462 D30 -0.37757 -0.00036 0.00000 -0.06196 -0.06202 -0.43959 D31 -1.95087 -0.00084 0.00000 -0.02229 -0.02189 -1.97276 D32 1.23639 -0.00084 0.00000 -0.04027 -0.04018 1.19621 D33 -1.03862 0.00003 0.00000 -0.00747 -0.00749 -1.04611 D34 -3.11589 -0.00023 0.00000 -0.01407 -0.01383 -3.12972 D35 1.04667 0.00002 0.00000 -0.01021 -0.01007 1.03660 D36 3.01780 0.00012 0.00000 -0.00609 -0.00631 3.01149 D37 0.94053 -0.00014 0.00000 -0.01269 -0.01265 0.92788 D38 -1.18010 0.00011 0.00000 -0.00883 -0.00889 -1.18898 D39 0.92239 0.00009 0.00000 -0.01136 -0.01140 0.91099 D40 -1.15488 -0.00017 0.00000 -0.01796 -0.01774 -1.17262 D41 3.00768 0.00008 0.00000 -0.01410 -0.01398 2.99370 D42 0.01796 -0.00040 0.00000 0.00676 0.00702 0.02498 D43 -3.05863 -0.00070 0.00000 -0.01739 -0.01726 -3.07589 D44 1.50859 0.00088 0.00000 0.01383 0.01275 1.52134 D45 -0.21252 0.00008 0.00000 0.03243 0.03209 -0.18043 D46 -2.12149 -0.00009 0.00000 0.02744 0.02699 -2.09450 D47 2.13980 0.00061 0.00000 0.03684 0.03618 2.17598 D48 -0.02578 0.00064 0.00000 0.00777 0.00752 -0.01827 D49 3.07958 0.00067 0.00000 0.02220 0.02213 3.10171 D50 -1.80424 0.00066 0.00000 0.02219 0.02198 -1.78226 D51 0.06038 -0.00104 0.00000 -0.02582 -0.02571 0.03468 D52 2.82470 -0.00020 0.00000 -0.03101 -0.03088 2.79381 D53 1.16104 0.00068 0.00000 0.01473 0.01475 1.17579 D54 3.02566 -0.00101 0.00000 -0.03327 -0.03294 2.99272 D55 -0.49321 -0.00017 0.00000 -0.03846 -0.03812 -0.53133 D56 3.03097 0.00020 0.00000 -0.02032 -0.02027 3.01070 D57 0.07627 -0.00025 0.00000 -0.01741 -0.01743 0.05884 D58 0.06558 0.00008 0.00000 -0.01317 -0.01335 0.05223 D59 -2.88911 -0.00038 0.00000 -0.01027 -0.01051 -2.89963 D60 0.63987 0.00107 0.00000 0.04691 0.04871 0.68858 D61 2.67175 0.00125 0.00000 0.04898 0.04979 2.72154 D62 -1.41191 0.00067 0.00000 0.02846 0.02879 -1.38312 D63 2.30442 0.00062 0.00000 0.07167 0.07291 2.37733 D64 -1.94688 0.00080 0.00000 0.07374 0.07399 -1.87289 D65 0.25264 0.00023 0.00000 0.05322 0.05299 0.30563 D66 -1.20077 0.00147 0.00000 0.06678 0.06787 -1.13290 D67 0.83110 0.00165 0.00000 0.06885 0.06895 0.90006 D68 3.03063 0.00108 0.00000 0.04833 0.04795 3.07858 D69 -0.44410 -0.00118 0.00000 -0.03373 -0.03243 -0.47652 D70 -2.51359 -0.00107 0.00000 -0.03217 -0.03091 -2.54450 D71 1.67345 -0.00073 0.00000 -0.02523 -0.02408 1.64937 D72 2.49597 0.00004 0.00000 -0.00971 -0.00957 2.48641 D73 -1.74272 0.00030 0.00000 -0.00604 -0.00597 -1.74870 D74 0.34497 -0.00021 0.00000 -0.01997 -0.02004 0.32493 D75 0.45185 -0.00149 0.00000 -0.03159 -0.03174 0.42012 D76 2.49634 -0.00123 0.00000 -0.02791 -0.02814 2.46820 D77 -1.69915 -0.00174 0.00000 -0.04184 -0.04221 -1.74136 D78 -1.59672 -0.00090 0.00000 -0.02929 -0.02917 -1.62589 D79 0.44777 -0.00064 0.00000 -0.02562 -0.02558 0.42219 D80 2.53546 -0.00115 0.00000 -0.03955 -0.03964 2.49582 D81 0.93507 -0.00042 0.00000 -0.00295 -0.00273 0.93234 D82 2.80554 -0.00060 0.00000 -0.02203 -0.02180 2.78374 D83 -0.77519 0.00013 0.00000 -0.02699 -0.02665 -0.80184 D84 -1.20335 -0.00053 0.00000 -0.01527 -0.01531 -1.21866 D85 0.66712 -0.00072 0.00000 -0.03436 -0.03438 0.63274 D86 -2.91361 0.00002 0.00000 -0.03931 -0.03923 -2.95285 D87 3.05404 -0.00066 0.00000 -0.01643 -0.01639 3.03765 D88 -1.35867 -0.00084 0.00000 -0.03552 -0.03546 -1.39413 D89 1.34378 -0.00011 0.00000 -0.04047 -0.04031 1.30347 D90 -1.23586 -0.00062 0.00000 0.00701 0.00690 -1.22896 D91 1.71804 -0.00029 0.00000 0.00357 0.00352 1.72156 D92 0.57721 0.00028 0.00000 0.04574 0.04543 0.62264 D93 -2.75208 0.00061 0.00000 0.04230 0.04206 -2.71002 D94 -3.02606 0.00105 0.00000 0.04249 0.04244 -2.98362 D95 -0.07217 0.00138 0.00000 0.03905 0.03906 -0.03310 Item Value Threshold Converged? Maximum Force 0.013164 0.000450 NO RMS Force 0.001922 0.000300 NO Maximum Displacement 0.140811 0.001800 NO RMS Displacement 0.031326 0.001200 NO Predicted change in Energy=-4.565863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046461 -0.792222 2.731755 2 1 0 -0.902889 -1.447360 2.899202 3 6 0 -0.045261 0.610214 2.750289 4 1 0 -0.908664 1.249840 2.944609 5 6 0 1.309247 -1.227329 3.152958 6 6 0 1.309726 1.040719 3.166608 7 8 0 2.108033 -0.094672 3.387955 8 8 0 1.843711 2.116815 3.371024 9 8 0 1.832481 -2.305983 3.370786 10 6 0 -1.238613 -0.710029 0.358227 11 1 0 -2.177036 -1.275898 0.273223 12 6 0 -0.043004 -1.365774 0.615249 13 1 0 -0.037747 -2.464376 0.700841 14 6 0 1.276626 -0.740454 0.313569 15 1 0 1.950466 -0.936675 1.194105 16 1 0 1.744506 -1.231922 -0.577727 17 6 0 1.184770 0.760956 0.122887 18 1 0 2.090010 1.254960 0.565097 19 1 0 1.179353 1.007851 -0.974975 20 6 0 -0.063618 1.333006 0.697815 21 1 0 -0.047904 2.412410 0.913354 22 6 0 -1.262831 0.681244 0.431660 23 1 0 -2.219647 1.219947 0.460889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091198 0.000000 3 C 1.402559 2.234125 0.000000 4 H 2.226818 2.697589 1.091946 0.000000 5 C 1.484815 2.237488 2.318060 3.331502 0.000000 6 C 2.321209 3.340316 1.481434 2.239256 2.268089 7 O 2.357757 3.336809 2.353754 3.332376 1.405771 8 O 3.527592 4.524353 2.494669 2.917026 3.393597 9 O 2.496048 2.905490 3.523513 4.509921 1.218490 10 C 2.657371 2.667006 2.981458 3.261798 3.817029 11 H 3.289023 2.923802 3.773292 3.889013 4.522102 12 C 2.192846 2.441823 2.909112 3.607870 2.878840 13 H 2.630739 2.572077 3.695051 4.425878 3.059012 14 C 2.756966 3.454779 3.083714 3.957162 2.881014 15 H 2.524471 3.363003 2.966058 4.002466 2.081526 16 H 3.788611 4.375403 4.203859 5.060169 3.755994 17 C 3.276352 4.116176 2.904985 3.547335 3.626307 18 H 3.667406 4.659187 3.122522 3.828074 3.669929 19 H 4.299155 5.037166 3.941496 4.447642 4.696034 20 C 2.941734 3.644299 2.176101 2.401896 3.803657 21 H 3.684596 4.424072 2.573372 2.493687 4.483903 22 C 2.990167 3.278609 2.619840 2.600702 4.202821 23 H 3.732077 3.846265 3.215755 2.808636 5.068480 6 7 8 9 10 6 C 0.000000 7 O 1.405490 0.000000 8 O 1.218568 2.227292 0.000000 9 O 3.393432 2.228479 4.422813 0.000000 10 C 4.176859 4.556089 5.154484 4.588486 0.000000 11 H 5.088801 5.427583 6.105184 5.170319 1.099123 12 C 3.759058 3.732366 4.825186 3.463297 1.387639 13 H 4.492369 4.176176 5.626462 3.263655 2.153416 14 C 3.363554 3.249633 4.222985 3.479429 2.515819 15 H 2.865554 2.355159 3.751556 2.574270 3.304585 16 H 4.401588 4.141512 5.178467 4.092933 3.169761 17 C 3.059104 3.499311 3.580915 4.513811 2.844637 18 H 2.724445 3.128955 2.945622 4.540763 3.870879 19 H 4.143765 4.594906 4.534190 5.503972 3.251938 20 C 2.840148 3.740479 3.376138 4.897163 2.381160 21 H 2.966790 4.130033 3.115401 5.642522 3.387562 22 C 3.771898 4.550215 4.511245 5.209890 1.393420 23 H 4.450788 5.387463 5.077808 6.108963 2.167435 11 12 13 14 15 11 H 0.000000 12 C 2.163134 0.000000 13 H 2.484331 1.101944 0.000000 14 C 3.495155 1.491127 2.202150 0.000000 15 H 4.242566 2.119699 2.555420 1.126013 0.000000 16 H 4.013047 2.153208 2.515971 1.120207 1.808032 17 C 3.933587 2.504561 3.497334 1.516254 2.148429 18 H 4.969719 3.379424 4.287101 2.169455 2.284378 19 H 4.247217 3.107582 4.043025 2.174023 3.013420 20 C 3.384257 2.700121 3.797472 2.498627 3.074783 21 H 4.306574 3.789929 4.881425 3.471983 3.910073 22 C 2.165935 2.389972 3.386476 2.912733 3.677535 23 H 2.503253 3.383423 4.288649 4.011085 4.751680 16 17 18 19 20 16 H 0.000000 17 C 2.185343 0.000000 18 H 2.758622 1.122074 0.000000 19 H 2.343882 1.125295 1.806150 0.000000 20 C 3.387503 1.488709 2.159124 2.109249 0.000000 21 H 4.326339 2.207175 2.455941 2.654192 1.100825 22 C 3.704477 2.468288 3.404188 2.837175 1.390592 23 H 4.775448 3.451807 4.311059 3.695930 2.171953 21 22 23 21 H 0.000000 22 C 2.169104 0.000000 23 H 2.518563 1.098432 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 -0.343307 -0.730803 -1.063114 2 1 0 -0.023767 -1.418502 -1.847765 3 6 0 -0.264145 0.669269 -1.089647 4 1 0 0.125290 1.274222 -1.911060 5 6 0 -1.504287 -1.078002 -0.205063 6 6 0 -1.362197 1.185368 -0.239607 7 8 0 -2.083713 0.102538 0.291710 8 8 0 -1.766278 2.294989 0.061007 9 8 0 -2.058711 -2.117930 0.104587 10 6 0 2.278938 -0.821199 -0.642068 11 1 0 2.856703 -1.435972 -1.346563 12 6 0 1.329306 -1.404260 0.184842 13 1 0 1.182635 -2.495908 0.152079 14 6 0 0.846307 -0.729954 1.423989 15 1 0 -0.272746 -0.850363 1.457537 16 1 0 1.261778 -1.239957 2.330710 17 6 0 1.155801 0.754254 1.443231 18 1 0 0.303347 1.312817 1.912676 19 1 0 2.064439 0.947687 2.078250 20 6 0 1.457040 1.291090 0.087755 21 1 0 1.346401 2.379048 -0.038436 22 6 0 2.327723 0.569116 -0.721201 23 1 0 2.898453 1.060877 -1.520570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2327478 0.8694205 0.6701654 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 470.6547150726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.009391 -0.006211 0.010079 Ang= 1.73 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) = -0.447325416710E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005654838 -0.001394915 0.002986800 2 1 -0.001237758 -0.000230983 -0.001302162 3 6 -0.006105891 0.001841410 0.002116132 4 1 -0.000945589 0.000855096 -0.000024407 5 6 -0.002025504 -0.004956896 0.007256973 6 6 0.002629910 0.004124577 0.000078451 7 8 0.004546128 0.000475345 0.001956651 8 8 0.002166724 0.004903718 -0.000019949 9 8 0.002776024 -0.005489885 0.000098339 10 6 -0.001272054 -0.007709254 -0.000055321 11 1 -0.000735222 -0.000483706 -0.000509868 12 6 0.001114610 -0.005398869 -0.007656058 13 1 0.000838232 -0.000506194 0.002724548 14 6 -0.001799164 0.000261552 0.005513683 15 1 0.007782887 -0.002404618 -0.009090565 16 1 -0.001545335 0.000598770 -0.001631778 17 6 0.002325422 0.001346844 0.000634736 18 1 0.000045875 0.000362583 0.000925676 19 1 0.000900122 -0.000053514 -0.000692623 20 6 -0.001695192 0.005763328 -0.007098777 21 1 0.000247351 0.000574628 0.001595551 22 6 -0.001629322 0.006858557 0.003127119 23 1 -0.000727414 0.000662426 -0.000933151 ------------------------------------------------------------------- Cartesian Forces: Max 0.009090565 RMS 0.003400161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009134514 RMS 0.001840107 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 --- -0.02501 0.00747 0.00867 0.01097 0.01539 Eigenvalues --- 0.01897 0.02019 0.02108 0.02167 0.02776 Eigenvalues --- 0.02915 0.03198 0.03439 0.03649 0.03940 Eigenvalues --- 0.04310 0.04571 0.04962 0.05507 0.05854 Eigenvalues --- 0.06587 0.06900 0.07137 0.07406 0.08017 Eigenvalues --- 0.08156 0.08395 0.08860 0.09773 0.10116 Eigenvalues --- 0.11590 0.11958 0.13283 0.14226 0.15597 Eigenvalues --- 0.15792 0.17397 0.18645 0.19261 0.24962 Eigenvalues --- 0.24994 0.26071 0.27670 0.29803 0.30101 Eigenvalues --- 0.31301 0.31359 0.31445 0.31975 0.32681 Eigenvalues --- 0.32705 0.32985 0.33061 0.33148 0.34079 Eigenvalues --- 0.34089 0.37057 0.39441 0.42542 0.43912 Eigenvalues --- 0.44827 0.96187 0.964151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 D64 D63 D65 1 0.42568 0.41498 -0.18826 -0.17960 -0.17211 A38 D30 D52 D4 D55 1 0.16314 0.14726 0.14589 -0.14586 0.14386 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00771 -0.01509 -0.00039 -0.02501 2 R2 0.05235 -0.12493 -0.00347 0.00747 3 R3 -0.00526 -0.02063 -0.00050 0.00867 4 R4 -0.16623 0.42568 0.00697 0.01097 5 R5 0.00779 -0.01062 -0.00072 0.01539 6 R6 -0.00074 -0.01763 -0.00127 0.01897 7 R7 -0.18394 0.41498 0.00069 0.02019 8 R8 -0.00170 -0.02024 -0.00239 0.02108 9 R9 0.00107 -0.01240 -0.00145 0.02167 10 R10 0.47629 -0.10866 -0.00241 0.02776 11 R11 -0.00464 -0.01791 -0.00224 0.02915 12 R12 0.00109 -0.00762 -0.00238 0.03198 13 R13 -0.00172 0.00040 0.00088 0.03439 14 R14 0.04736 -0.09013 -0.00092 0.03649 15 R15 -0.03258 0.07612 0.00191 0.03940 16 R16 0.00467 -0.00173 -0.00140 0.04310 17 R17 0.02169 -0.02728 -0.00013 0.04571 18 R18 0.00613 -0.00087 0.00014 0.04962 19 R19 -0.00142 -0.01125 0.00339 0.05507 20 R20 0.00541 -0.00738 0.00438 0.05854 21 R21 -0.00084 -0.00071 0.00041 0.06587 22 R22 -0.00182 0.00066 -0.00074 0.06900 23 R23 0.01500 -0.03041 -0.00097 0.07137 24 R24 0.00455 -0.00389 -0.00136 0.07406 25 R25 0.04394 -0.08870 -0.00079 0.08017 26 R26 -0.00180 0.00065 0.00028 0.08156 27 A1 -0.04596 0.04819 -0.00028 0.08395 28 A2 -0.02894 0.00586 0.00145 0.08860 29 A3 0.12395 -0.09264 0.00108 0.09773 30 A4 -0.00898 0.01174 -0.00094 0.10116 31 A5 -0.00749 -0.00506 -0.00145 0.11590 32 A6 0.04040 -0.02664 0.00087 0.11958 33 A7 -0.04894 0.04484 -0.00049 0.13283 34 A8 -0.00821 0.01243 0.00063 0.14226 35 A9 0.00135 -0.01028 -0.00025 0.15597 36 A10 -0.02705 0.01790 -0.00017 0.15792 37 A11 0.11283 -0.09343 0.00007 0.17397 38 A12 0.04434 -0.03926 0.00076 0.18645 39 A13 0.00640 0.00201 0.00195 0.19261 40 A14 -0.00071 0.00410 0.00198 0.24962 41 A15 -0.00958 -0.01755 0.00081 0.24994 42 A16 -0.00581 -0.00629 0.00211 0.26071 43 A17 0.03116 0.00144 -0.00037 0.27670 44 A18 -0.01152 0.01885 -0.00015 0.29803 45 A19 0.00465 -0.00022 0.00478 0.30101 46 A20 -0.00189 0.00182 0.00053 0.31301 47 A21 -0.00280 -0.00180 0.00018 0.31359 48 A22 0.00614 -0.02573 0.00062 0.31445 49 A23 -0.00723 0.00318 -0.00659 0.31975 50 A24 0.02171 -0.01756 -0.00001 0.32681 51 A25 -0.01581 0.01436 0.00187 0.32705 52 A26 0.05335 -0.04054 0.00042 0.32985 53 A27 -0.01754 0.01100 0.00083 0.33061 54 A28 0.10969 -0.07771 0.00245 0.33148 55 A29 -0.01417 0.01712 0.00005 0.34079 56 A30 -0.04060 0.02196 0.00128 0.34089 57 A31 0.00014 0.00101 0.00072 0.37057 58 A32 0.00688 -0.02163 0.00386 0.39441 59 A33 0.00112 0.00665 0.00899 0.42542 60 A34 -0.01597 0.01242 0.01206 0.43912 61 A35 -0.00204 0.00008 0.00699 0.44827 62 A36 0.00520 -0.00058 0.00132 0.96187 63 A37 0.00563 0.00139 0.00815 0.96415 64 A38 -0.15972 0.16314 0.000001000.00000 65 A39 0.00411 0.01831 0.000001000.00000 66 A40 0.00232 -0.00824 0.000001000.00000 67 A41 -0.01127 0.01140 0.000001000.00000 68 A42 0.00264 -0.00520 0.000001000.00000 69 A43 0.00250 0.00759 0.000001000.00000 70 A44 0.00029 -0.02613 0.000001000.00000 71 A45 0.07684 -0.03222 0.000001000.00000 72 A46 -0.00402 -0.01559 0.000001000.00000 73 A47 0.06988 -0.03868 0.000001000.00000 74 A48 -0.00380 0.02076 0.000001000.00000 75 A49 -0.04840 0.01385 0.000001000.00000 76 A50 -0.01235 0.00407 0.000001000.00000 77 A51 -0.02086 0.01696 0.000001000.00000 78 A52 0.02454 -0.02439 0.000001000.00000 79 A53 -0.00537 0.00244 0.000001000.00000 80 D1 -0.00161 -0.01319 0.000001000.00000 81 D2 -0.17608 0.14087 0.000001000.00000 82 D3 -0.12868 0.09733 0.000001000.00000 83 D4 0.17461 -0.14586 0.000001000.00000 84 D5 0.00014 0.00821 0.000001000.00000 85 D6 0.04754 -0.03534 0.000001000.00000 86 D7 0.13609 -0.11870 0.000001000.00000 87 D8 -0.03838 0.03536 0.000001000.00000 88 D9 0.00902 -0.00818 0.000001000.00000 89 D10 0.16803 -0.13522 0.000001000.00000 90 D11 0.16486 -0.14012 0.000001000.00000 91 D12 0.13885 -0.13032 0.000001000.00000 92 D13 0.00006 0.00091 0.000001000.00000 93 D14 -0.00310 -0.00399 0.000001000.00000 94 D15 -0.02911 0.00582 0.000001000.00000 95 D16 0.00497 -0.01136 0.000001000.00000 96 D17 0.00181 -0.01626 0.000001000.00000 97 D18 -0.01110 0.02189 0.000001000.00000 98 D19 -0.00684 0.01249 0.000001000.00000 99 D20 -0.03176 0.02928 0.000001000.00000 100 D21 -0.00501 0.00494 0.000001000.00000 101 D22 -0.00074 -0.00446 0.000001000.00000 102 D23 -0.02567 0.01233 0.000001000.00000 103 D24 -0.00830 0.00402 0.000001000.00000 104 D25 -0.00403 -0.00538 0.000001000.00000 105 D26 -0.02896 0.01141 0.000001000.00000 106 D27 -0.00034 -0.01492 0.000001000.00000 107 D28 0.00210 -0.00562 0.000001000.00000 108 D29 -0.17078 0.13796 0.000001000.00000 109 D30 -0.16834 0.14726 0.000001000.00000 110 D31 -0.01745 0.00850 0.000001000.00000 111 D32 -0.01501 0.01781 0.000001000.00000 112 D33 0.00600 0.00811 0.000001000.00000 113 D34 -0.01128 0.00092 0.000001000.00000 114 D35 -0.01121 0.00591 0.000001000.00000 115 D36 0.01334 -0.00064 0.000001000.00000 116 D37 -0.00394 -0.00782 0.000001000.00000 117 D38 -0.00387 -0.00283 0.000001000.00000 118 D39 0.01675 0.00130 0.000001000.00000 119 D40 -0.00053 -0.00589 0.000001000.00000 120 D41 -0.00047 -0.00090 0.000001000.00000 121 D42 -0.00004 -0.01080 0.000001000.00000 122 D43 0.00238 -0.00720 0.000001000.00000 123 D44 -0.00008 -0.02940 0.000001000.00000 124 D45 0.07352 -0.06472 0.000001000.00000 125 D46 0.06796 -0.06926 0.000001000.00000 126 D47 0.06943 -0.06175 0.000001000.00000 127 D48 0.00031 0.01573 0.000001000.00000 128 D49 -0.00162 0.00844 0.000001000.00000 129 D50 -0.00699 0.03121 0.000001000.00000 130 D51 0.00143 0.02336 0.000001000.00000 131 D52 -0.16507 0.14589 0.000001000.00000 132 D53 -0.01291 0.02919 0.000001000.00000 133 D54 -0.00450 0.02133 0.000001000.00000 134 D55 -0.17099 0.14386 0.000001000.00000 135 D56 -0.03344 -0.00619 0.000001000.00000 136 D57 -0.02283 0.02246 0.000001000.00000 137 D58 -0.02440 -0.00642 0.000001000.00000 138 D59 -0.01379 0.02224 0.000001000.00000 139 D60 0.08078 -0.08569 0.000001000.00000 140 D61 0.08286 -0.09435 0.000001000.00000 141 D62 0.07925 -0.07819 0.000001000.00000 142 D63 0.20719 -0.17960 0.000001000.00000 143 D64 0.20927 -0.18826 0.000001000.00000 144 D65 0.20567 -0.17211 0.000001000.00000 145 D66 0.04420 -0.05840 0.000001000.00000 146 D67 0.04628 -0.06706 0.000001000.00000 147 D68 0.04268 -0.05091 0.000001000.00000 148 D69 -0.03363 0.01763 0.000001000.00000 149 D70 -0.03746 0.02110 0.000001000.00000 150 D71 -0.04580 0.01973 0.000001000.00000 151 D72 -0.06578 0.11278 0.000001000.00000 152 D73 -0.05876 0.11244 0.000001000.00000 153 D74 -0.06406 0.08134 0.000001000.00000 154 D75 -0.06819 0.13253 0.000001000.00000 155 D76 -0.06118 0.13219 0.000001000.00000 156 D77 -0.06647 0.10109 0.000001000.00000 157 D78 -0.07201 0.13201 0.000001000.00000 158 D79 -0.06499 0.13167 0.000001000.00000 159 D80 -0.07028 0.10057 0.000001000.00000 160 D81 -0.00138 -0.01675 0.000001000.00000 161 D82 0.03686 -0.04574 0.000001000.00000 162 D83 -0.11228 0.04290 0.000001000.00000 163 D84 -0.00042 -0.05453 0.000001000.00000 164 D85 0.03782 -0.08352 0.000001000.00000 165 D86 -0.11132 0.00512 0.000001000.00000 166 D87 -0.00503 -0.03738 0.000001000.00000 167 D88 0.03321 -0.06637 0.000001000.00000 168 D89 -0.11594 0.02227 0.000001000.00000 169 D90 0.04294 -0.02760 0.000001000.00000 170 D91 0.03567 -0.05952 0.000001000.00000 171 D92 0.16137 -0.08374 0.000001000.00000 172 D93 0.15410 -0.11565 0.000001000.00000 173 D94 0.00693 0.01358 0.000001000.00000 174 D95 -0.00035 -0.01833 0.000001000.00000 RFO step: Lambda0=5.975744997D-06 Lambda=-6.33966799D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.02835952 RMS(Int)= 0.00266324 Iteration 2 RMS(Cart)= 0.00311269 RMS(Int)= 0.00032520 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.00032518 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06207 0.00091 0.00000 0.00194 0.00194 2.06401 R2 2.65045 0.00751 0.00000 0.01190 0.01187 2.66233 R3 2.80589 0.00674 0.00000 0.02401 0.02367 2.82957 R4 4.14388 0.00405 0.00000 0.09713 0.09745 4.24132 R5 2.06348 0.00124 0.00000 0.00351 0.00351 2.06698 R6 2.79950 0.00760 0.00000 0.02824 0.02804 2.82755 R7 4.11223 0.00355 0.00000 0.07824 0.07776 4.19000 R8 2.65652 0.00661 0.00000 0.01622 0.01625 2.67277 R9 2.30261 0.00607 0.00000 0.00621 0.00621 2.30882 R10 3.93351 0.00693 0.00000 0.23772 0.23799 4.17150 R11 2.65599 0.00613 0.00000 0.01720 0.01693 2.67292 R12 2.30276 0.00528 0.00000 0.00671 0.00671 2.30947 R13 2.07704 0.00092 0.00000 0.00327 0.00327 2.08031 R14 2.62226 0.00257 0.00000 0.00215 0.00219 2.62445 R15 2.63318 0.00913 0.00000 0.03576 0.03567 2.66885 R16 2.08237 0.00072 0.00000 0.00239 0.00239 2.08477 R17 2.81782 0.00247 0.00000 0.00205 0.00202 2.81984 R18 2.12786 0.00157 0.00000 -0.00220 -0.00163 2.12623 R19 2.11688 0.00039 0.00000 0.00208 0.00208 2.11896 R20 2.86531 0.00476 0.00000 0.01731 0.01764 2.88294 R21 2.12041 0.00056 0.00000 0.00076 0.00076 2.12117 R22 2.12650 0.00066 0.00000 0.00396 0.00396 2.13046 R23 2.81325 0.00360 0.00000 0.00679 0.00683 2.82009 R24 2.08026 0.00088 0.00000 0.00258 0.00258 2.08284 R25 2.62784 0.00205 0.00000 0.00336 0.00324 2.63108 R26 2.07573 0.00093 0.00000 0.00330 0.00330 2.07904 A1 2.21302 -0.00002 0.00000 0.00343 0.00332 2.21634 A2 2.09110 -0.00004 0.00000 0.00387 0.00406 2.09516 A3 1.56311 -0.00012 0.00000 -0.00353 -0.00341 1.55970 A4 1.86344 0.00036 0.00000 0.00436 0.00394 1.86738 A5 1.84864 0.00032 0.00000 -0.00672 -0.00683 1.84181 A6 1.76778 -0.00087 0.00000 -0.01354 -0.01340 1.75438 A7 2.19863 0.00030 0.00000 0.00774 0.00751 2.20613 A8 1.87033 0.00015 0.00000 0.00059 0.00066 1.87099 A9 1.89616 -0.00006 0.00000 0.00190 0.00182 1.89798 A10 2.09784 -0.00010 0.00000 0.00748 0.00713 2.10497 A11 1.53741 -0.00013 0.00000 -0.01289 -0.01256 1.52484 A12 1.74797 -0.00056 0.00000 -0.02000 -0.02032 1.72765 A13 1.90723 -0.00108 0.00000 -0.00729 -0.00726 1.89997 A14 2.34927 0.00030 0.00000 0.00550 0.00541 2.35468 A15 1.54419 -0.00006 0.00000 0.00558 0.00501 1.54920 A16 2.02569 0.00079 0.00000 0.00327 0.00278 2.02848 A17 1.44019 -0.00037 0.00000 -0.02896 -0.02840 1.41179 A18 1.73104 -0.00013 0.00000 -0.01183 -0.01176 1.71929 A19 1.90606 -0.00120 0.00000 -0.00689 -0.00721 1.89885 A20 2.35261 0.00008 0.00000 0.00250 0.00246 2.35507 A21 2.02424 0.00113 0.00000 0.00506 0.00502 2.02925 A22 1.87739 0.00177 0.00000 0.00897 0.00900 1.88638 A23 2.10212 -0.00001 0.00000 0.00089 0.00089 2.10300 A24 2.09819 -0.00008 0.00000 -0.00256 -0.00263 2.09556 A25 2.06809 0.00016 0.00000 0.00092 0.00099 2.06908 A26 1.62464 -0.00082 0.00000 -0.02397 -0.02414 1.60050 A27 1.75768 -0.00004 0.00000 -0.03900 -0.03831 1.71937 A28 1.65789 0.00009 0.00000 0.01984 0.01948 1.67736 A29 2.08246 0.00017 0.00000 0.01369 0.01265 2.09511 A30 2.12571 -0.00018 0.00000 -0.00144 -0.00114 2.12457 A31 2.01482 0.00029 0.00000 0.00347 0.00321 2.01803 A32 1.87372 0.00134 0.00000 0.01781 0.01670 1.89042 A33 1.92477 -0.00073 0.00000 -0.01567 -0.01528 1.90948 A34 1.96826 0.00035 0.00000 0.00536 0.00487 1.97313 A35 1.87108 -0.00080 0.00000 -0.01077 -0.01093 1.86016 A36 1.88300 0.00009 0.00000 0.02247 0.02336 1.90635 A37 1.93872 -0.00024 0.00000 -0.01772 -0.01808 1.92064 A38 2.18449 -0.00174 0.00000 -0.06178 -0.06097 2.12352 A39 1.91507 -0.00030 0.00000 0.01655 0.01622 1.93129 A40 1.91797 -0.00051 0.00000 -0.01644 -0.01658 1.90139 A41 1.96355 0.00112 0.00000 0.00594 0.00626 1.96981 A42 1.86688 0.00019 0.00000 -0.00343 -0.00321 1.86367 A43 1.93387 -0.00004 0.00000 0.00946 0.00908 1.94295 A44 1.86339 -0.00052 0.00000 -0.01382 -0.01402 1.84937 A45 1.80241 -0.00047 0.00000 0.00318 0.00292 1.80533 A46 1.71216 -0.00021 0.00000 -0.03952 -0.03928 1.67288 A47 1.60292 -0.00033 0.00000 -0.00631 -0.00627 1.59665 A48 2.02687 0.00060 0.00000 0.01461 0.01429 2.04116 A49 2.05912 -0.00031 0.00000 -0.00364 -0.00364 2.05548 A50 2.10524 0.00016 0.00000 0.00830 0.00769 2.11293 A51 2.05225 -0.00038 0.00000 0.00251 0.00242 2.05467 A52 2.10159 0.00033 0.00000 -0.00323 -0.00316 2.09843 A53 2.11325 0.00015 0.00000 0.00055 0.00056 2.11381 D1 0.00898 0.00021 0.00000 0.02400 0.02397 0.03295 D2 2.64438 0.00088 0.00000 0.05750 0.05760 2.70198 D3 -1.76452 0.00028 0.00000 0.03579 0.03555 -1.72897 D4 -2.62471 -0.00039 0.00000 -0.00080 -0.00086 -2.62557 D5 0.01069 0.00028 0.00000 0.03271 0.03277 0.04346 D6 1.88498 -0.00032 0.00000 0.01100 0.01071 1.89570 D7 1.78457 0.00031 0.00000 0.01531 0.01529 1.79986 D8 -1.86322 0.00097 0.00000 0.04882 0.04892 -1.81430 D9 0.01107 0.00038 0.00000 0.02711 0.02687 0.03794 D10 -2.69851 -0.00057 0.00000 -0.04655 -0.04653 -2.74505 D11 0.39169 -0.00006 0.00000 -0.00815 -0.00805 0.38365 D12 2.16174 -0.00024 0.00000 -0.01835 -0.01876 2.14298 D13 -0.02240 -0.00003 0.00000 -0.02400 -0.02402 -0.04642 D14 3.06781 0.00049 0.00000 0.01440 0.01447 3.08227 D15 -1.44533 0.00030 0.00000 0.00420 0.00375 -1.44158 D16 1.90837 0.00009 0.00000 -0.03530 -0.03552 1.87284 D17 -1.28461 0.00061 0.00000 0.00310 0.00297 -1.28165 D18 1.19800 -0.00040 0.00000 -0.02932 -0.02906 1.16894 D19 -0.90707 -0.00036 0.00000 -0.03062 -0.03098 -0.93805 D20 -2.95065 -0.00068 0.00000 -0.03172 -0.03147 -2.98212 D21 -1.04242 -0.00040 0.00000 -0.03025 -0.02994 -1.07236 D22 3.13570 -0.00036 0.00000 -0.03154 -0.03186 3.10383 D23 1.09212 -0.00068 0.00000 -0.03264 -0.03234 1.05977 D24 -2.98451 -0.00056 0.00000 -0.02762 -0.02702 -3.01153 D25 1.19360 -0.00052 0.00000 -0.02892 -0.02894 1.16466 D26 -0.84998 -0.00084 0.00000 -0.03001 -0.02942 -0.87940 D27 0.00428 -0.00043 0.00000 -0.03137 -0.03126 -0.02698 D28 -3.10993 -0.00064 0.00000 -0.06430 -0.06436 3.10890 D29 2.67462 0.00033 0.00000 0.00007 0.00030 2.67493 D30 -0.43959 0.00011 0.00000 -0.03285 -0.03279 -0.47238 D31 -1.97276 -0.00018 0.00000 -0.02538 -0.02517 -1.99793 D32 1.19621 -0.00039 0.00000 -0.05830 -0.05827 1.13794 D33 -1.04611 0.00071 0.00000 -0.01629 -0.01638 -1.06249 D34 -3.12972 0.00028 0.00000 -0.01899 -0.01897 3.13450 D35 1.03660 0.00021 0.00000 -0.02136 -0.02149 1.01511 D36 3.01149 0.00045 0.00000 -0.01988 -0.01987 2.99163 D37 0.92788 0.00002 0.00000 -0.02259 -0.02245 0.90543 D38 -1.18898 -0.00005 0.00000 -0.02495 -0.02498 -1.21396 D39 0.91099 0.00061 0.00000 -0.02375 -0.02386 0.88713 D40 -1.17262 0.00018 0.00000 -0.02645 -0.02645 -1.19907 D41 2.99370 0.00011 0.00000 -0.02882 -0.02897 2.96473 D42 0.02498 -0.00021 0.00000 0.00443 0.00440 0.02938 D43 -3.07589 -0.00062 0.00000 -0.02615 -0.02614 -3.10203 D44 1.52134 -0.00024 0.00000 0.00111 0.00087 1.52220 D45 -0.18043 -0.00013 0.00000 0.02272 0.02255 -0.15788 D46 -2.09450 0.00092 0.00000 0.02874 0.02854 -2.06597 D47 2.17598 0.00015 0.00000 0.02799 0.02761 2.20359 D48 -0.01827 0.00039 0.00000 0.01600 0.01590 -0.00237 D49 3.10171 0.00054 0.00000 0.04198 0.04202 -3.13945 D50 -1.78226 -0.00022 0.00000 0.02683 0.02653 -1.75573 D51 0.03468 -0.00072 0.00000 -0.03006 -0.03023 0.00445 D52 2.79381 0.00021 0.00000 0.01870 0.01886 2.81268 D53 1.17579 0.00015 0.00000 0.02193 0.02167 1.19746 D54 2.99272 -0.00035 0.00000 -0.03495 -0.03508 2.95764 D55 -0.53133 0.00058 0.00000 0.01381 0.01401 -0.51732 D56 3.01070 0.00035 0.00000 -0.01717 -0.01736 2.99334 D57 0.05884 -0.00028 0.00000 -0.01623 -0.01634 0.04250 D58 0.05223 -0.00003 0.00000 -0.01266 -0.01290 0.03933 D59 -2.89963 -0.00065 0.00000 -0.01172 -0.01188 -2.91151 D60 0.68858 0.00195 0.00000 0.05840 0.05964 0.74823 D61 2.72154 0.00137 0.00000 0.04733 0.04780 2.76934 D62 -1.38312 0.00076 0.00000 0.01599 0.01626 -1.36686 D63 2.37733 0.00101 0.00000 0.04228 0.04312 2.42046 D64 -1.87289 0.00043 0.00000 0.03122 0.03128 -1.84161 D65 0.30563 -0.00018 0.00000 -0.00013 -0.00026 0.30537 D66 -1.13290 0.00189 0.00000 0.09144 0.09218 -1.04072 D67 0.90006 0.00131 0.00000 0.08038 0.08034 0.98040 D68 3.07858 0.00070 0.00000 0.04903 0.04881 3.12739 D69 -0.47652 -0.00080 0.00000 -0.04812 -0.04743 -0.52395 D70 -2.54450 -0.00023 0.00000 -0.03343 -0.03240 -2.57691 D71 1.64937 0.00044 0.00000 -0.01874 -0.01747 1.63190 D72 2.48641 0.00035 0.00000 0.01994 0.01994 2.50635 D73 -1.74870 0.00011 0.00000 0.01587 0.01567 -1.73303 D74 0.32493 -0.00017 0.00000 -0.00875 -0.00894 0.31600 D75 0.42012 -0.00158 0.00000 -0.01990 -0.01982 0.40030 D76 2.46820 -0.00182 0.00000 -0.02398 -0.02409 2.44411 D77 -1.74136 -0.00210 0.00000 -0.04860 -0.04869 -1.79005 D78 -1.62589 -0.00053 0.00000 -0.01040 -0.01016 -1.63605 D79 0.42219 -0.00078 0.00000 -0.01447 -0.01443 0.40776 D80 2.49582 -0.00105 0.00000 -0.03909 -0.03904 2.45678 D81 0.93234 0.00006 0.00000 0.00590 0.00595 0.93829 D82 2.78374 -0.00024 0.00000 -0.03321 -0.03330 2.75044 D83 -0.80184 0.00082 0.00000 0.01268 0.01284 -0.78900 D84 -1.21866 -0.00034 0.00000 -0.02702 -0.02709 -1.24575 D85 0.63274 -0.00063 0.00000 -0.06613 -0.06634 0.56640 D86 -2.95285 0.00043 0.00000 -0.02023 -0.02019 -2.97304 D87 3.03765 -0.00024 0.00000 -0.01999 -0.01993 3.01772 D88 -1.39413 -0.00054 0.00000 -0.05910 -0.05918 -1.45331 D89 1.30347 0.00052 0.00000 -0.01321 -0.01304 1.29043 D90 -1.22896 -0.00027 0.00000 -0.00059 -0.00050 -1.22947 D91 1.72156 0.00038 0.00000 -0.00197 -0.00196 1.71960 D92 0.62264 -0.00105 0.00000 -0.00117 -0.00132 0.62132 D93 -2.71002 -0.00040 0.00000 -0.00254 -0.00278 -2.71280 D94 -2.98362 0.00016 0.00000 0.04833 0.04837 -2.93525 D95 -0.03310 0.00081 0.00000 0.04696 0.04692 0.01381 Item Value Threshold Converged? Maximum Force 0.009135 0.000450 NO RMS Force 0.001840 0.000300 NO Maximum Displacement 0.121996 0.001800 NO RMS Displacement 0.029813 0.001200 NO Predicted change in Energy=-3.691477D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076354 -0.793623 2.765872 2 1 0 -0.944731 -1.441492 2.904231 3 6 0 -0.058926 0.615039 2.780257 4 1 0 -0.913671 1.272958 2.961791 5 6 0 1.279135 -1.252555 3.206401 6 6 0 1.322991 1.036477 3.169527 7 8 0 2.099507 -0.119708 3.416368 8 8 0 1.891828 2.109436 3.306467 9 8 0 1.793965 -2.339373 3.422063 10 6 0 -1.225262 -0.727243 0.351974 11 1 0 -2.162627 -1.300419 0.283430 12 6 0 -0.020702 -1.373104 0.598272 13 1 0 0.003003 -2.469012 0.722766 14 6 0 1.291073 -0.729484 0.295544 15 1 0 1.998691 -0.954426 1.140909 16 1 0 1.731919 -1.196560 -0.623599 17 6 0 1.187537 0.781929 0.115745 18 1 0 2.094496 1.293564 0.534805 19 1 0 1.160497 1.018370 -0.986242 20 6 0 -0.068514 1.349190 0.688097 21 1 0 -0.060848 2.420964 0.945118 22 6 0 -1.261624 0.682865 0.421604 23 1 0 -2.226128 1.211476 0.447998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092226 0.000000 3 C 1.408843 2.242619 0.000000 4 H 2.238357 2.715239 1.093801 0.000000 5 C 1.497343 2.252239 2.336646 3.353573 0.000000 6 C 2.338882 3.369463 1.496274 2.258702 2.289750 7 O 2.368898 3.358092 2.367134 3.350433 1.414369 8 O 3.548765 4.562560 2.513078 2.947765 3.418829 9 O 2.513569 2.928276 3.545938 4.537850 1.221775 10 C 2.674191 2.665120 3.009755 3.302883 3.833498 11 H 3.282056 2.893401 3.785325 3.918645 4.515725 12 C 2.244412 2.485147 2.952158 3.658587 2.916581 13 H 2.643390 2.590905 3.707894 4.455992 3.045771 14 C 2.824268 3.508707 3.131140 3.997442 2.957504 15 H 2.640487 3.465584 3.063409 4.093739 2.207464 16 H 3.862735 4.435091 4.251500 5.094378 3.857077 17 C 3.332110 4.155216 2.946379 3.571577 3.701306 18 H 3.747879 4.725634 3.184286 3.865197 3.779545 19 H 4.346433 5.061491 3.979471 4.466985 4.769636 20 C 2.984771 3.669729 2.217252 2.426888 3.863559 21 H 3.694449 4.420175 2.574705 2.472285 4.517045 22 C 3.013382 3.282797 2.648458 2.630937 4.237499 23 H 3.743593 3.835792 3.239125 2.836455 5.095793 6 7 8 9 10 6 C 0.000000 7 O 1.414451 0.000000 8 O 1.222117 2.241493 0.000000 9 O 3.417888 2.240603 4.451387 0.000000 10 C 4.188426 4.562203 5.147041 4.597841 0.000000 11 H 5.093149 5.419886 6.099546 5.156071 1.100855 12 C 3.771332 3.742720 4.808345 3.492920 1.388800 13 H 4.474088 4.143676 5.586176 3.241998 2.163304 14 C 3.373339 3.280996 4.181630 3.552430 2.516969 15 H 2.921567 2.425826 3.753440 2.676500 3.326846 16 H 4.420574 4.197149 5.138151 4.204432 3.149114 17 C 3.067364 3.541009 3.526897 4.587158 2.855697 18 H 2.757366 3.209481 2.896348 4.650248 3.890743 19 H 4.158984 4.643268 4.489167 5.577533 3.244971 20 C 2.862092 3.781724 3.358091 4.954685 2.400545 21 H 2.963074 4.150810 3.079928 5.677711 3.408650 22 C 3.788978 4.572738 4.505751 5.241499 1.412295 23 H 4.475890 5.412429 5.092615 6.133086 2.183938 11 12 13 14 15 11 H 0.000000 12 C 2.166160 0.000000 13 H 2.499716 1.103211 0.000000 14 C 3.500594 1.492195 2.206264 0.000000 15 H 4.262810 2.132532 2.539997 1.125150 0.000000 16 H 4.000122 2.143786 2.533966 1.121307 1.800912 17 C 3.948150 2.517309 3.512864 1.525587 2.173444 18 H 4.991496 3.404293 4.308904 2.189854 2.330236 19 H 4.246411 3.102429 4.052448 2.171410 3.019812 20 C 3.401395 2.724195 3.819029 2.514649 3.128102 21 H 4.324812 3.810101 4.895446 3.489264 3.958951 22 C 2.182731 2.407927 3.409445 2.920083 3.718572 23 H 2.518081 3.400962 4.311673 4.020108 4.797953 16 17 18 19 20 16 H 0.000000 17 C 2.181146 0.000000 18 H 2.770213 1.122477 0.000000 19 H 2.316020 1.127392 1.806010 0.000000 20 C 3.382742 1.492326 2.169148 2.103169 0.000000 21 H 4.331440 2.220982 2.466758 2.681252 1.102189 22 C 3.685918 2.470173 3.413108 2.821571 1.392306 23 H 4.755323 3.456590 4.322275 3.682874 2.175295 21 22 23 21 H 0.000000 22 C 2.176446 0.000000 23 H 2.529511 1.100179 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 -0.384264 -0.752679 -1.075992 2 1 0 -0.062605 -1.469772 -1.834458 3 6 0 -0.271602 0.650445 -1.134214 4 1 0 0.131611 1.235319 -1.965924 5 6 0 -1.561677 -1.061347 -0.203950 6 6 0 -1.338375 1.216999 -0.251123 7 8 0 -2.093567 0.151612 0.292297 8 8 0 -1.672717 2.343450 0.084873 9 8 0 -2.135304 -2.083481 0.140910 10 6 0 2.246129 -0.917463 -0.623024 11 1 0 2.782978 -1.577345 -1.321759 12 6 0 1.295449 -1.435973 0.246528 13 1 0 1.075912 -2.517116 0.243916 14 6 0 0.853986 -0.690758 1.461604 15 1 0 -0.260871 -0.805488 1.561082 16 1 0 1.306706 -1.162169 2.372727 17 6 0 1.203847 0.793346 1.412113 18 1 0 0.392803 1.407372 1.886598 19 1 0 2.140063 0.968938 2.015171 20 6 0 1.509184 1.271321 0.031770 21 1 0 1.397525 2.351102 -0.159081 22 6 0 2.344637 0.485002 -0.757052 23 1 0 2.924690 0.923150 -1.582860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2124504 0.8589217 0.6633623 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 468.4835249509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 0.012013 -0.004220 0.013691 Ang= 2.14 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) = -0.479060135233E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-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 0.005347688 0.015534419 0.012959855 2 1 0.000628479 0.000623306 -0.003159097 3 6 0.005065882 -0.015329289 0.010529154 4 1 0.001378236 -0.000464517 -0.002302529 5 6 -0.002722444 0.003107580 -0.001044969 6 6 -0.000552977 -0.003385261 -0.002963664 7 8 -0.005249872 0.000985794 -0.000127822 8 8 -0.002993978 -0.005711856 -0.000133203 9 8 -0.002264624 0.004868101 -0.000819921 10 6 0.008560659 -0.000958095 0.002930863 11 1 0.000702648 0.001140757 -0.000297530 12 6 -0.006868489 0.001783988 -0.011790523 13 1 0.000310617 0.001141916 0.001332126 14 6 -0.003733924 0.004152459 0.005498018 15 1 0.004148401 -0.000369667 -0.004838071 16 1 -0.001257667 0.000311101 -0.001533650 17 6 -0.001517865 -0.002434245 0.002263511 18 1 -0.001238481 -0.001488787 0.001743966 19 1 0.001425220 0.000078849 0.000144866 20 6 -0.008639639 -0.001921915 -0.013871056 21 1 0.000559463 -0.001122868 -0.000333272 22 6 0.008167086 0.000449377 0.005944535 23 1 0.000745581 -0.000991147 -0.000131588 ------------------------------------------------------------------- Cartesian Forces: Max 0.015534419 RMS 0.005032911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015447972 RMS 0.002318685 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 --- -0.03930 0.00618 0.00862 0.00913 0.01739 Eigenvalues --- 0.01905 0.02051 0.02084 0.02166 0.02803 Eigenvalues --- 0.02852 0.03135 0.03412 0.03602 0.03873 Eigenvalues --- 0.04298 0.04621 0.04977 0.05406 0.05830 Eigenvalues --- 0.06530 0.07008 0.07275 0.07548 0.07899 Eigenvalues --- 0.08223 0.08456 0.08886 0.09832 0.10174 Eigenvalues --- 0.11585 0.12023 0.13174 0.14248 0.15590 Eigenvalues --- 0.15789 0.17444 0.18688 0.19320 0.24954 Eigenvalues --- 0.25006 0.26392 0.27756 0.29870 0.30302 Eigenvalues --- 0.31301 0.31361 0.31446 0.32123 0.32682 Eigenvalues --- 0.32725 0.33033 0.33074 0.33216 0.34079 Eigenvalues --- 0.34099 0.37149 0.39642 0.42999 0.44158 Eigenvalues --- 0.46052 0.96194 0.965871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 D2 R10 D10 1 0.47770 0.45002 0.19069 0.18828 -0.16504 R2 D52 D11 D85 D65 1 -0.14337 0.14112 -0.14101 -0.13731 -0.13406 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00824 -0.01611 0.01279 -0.03930 2 R2 0.05336 -0.14337 0.00375 0.00618 3 R3 -0.00501 -0.03145 -0.00032 0.00862 4 R4 -0.17091 0.47770 0.00005 0.00913 5 R5 0.00836 -0.01316 -0.00014 0.01739 6 R6 0.00043 -0.02624 -0.00046 0.01905 7 R7 -0.19141 0.45002 0.00062 0.02051 8 R8 -0.00056 -0.02550 -0.00092 0.02084 9 R9 0.00129 -0.01557 -0.00051 0.02166 10 R10 0.47298 0.18828 -0.00151 0.02803 11 R11 -0.00429 -0.02572 -0.00185 0.02852 12 R12 0.00133 -0.01151 -0.00100 0.03135 13 R13 -0.00167 -0.00178 0.00069 0.03412 14 R14 0.04825 -0.10357 0.00053 0.03602 15 R15 -0.03115 0.07160 0.00109 0.03873 16 R16 0.00499 -0.00368 -0.00096 0.04298 17 R17 0.02254 -0.03341 -0.00075 0.04621 18 R18 0.00792 -0.00657 -0.00001 0.04977 19 R19 -0.00128 -0.00556 0.00306 0.05406 20 R20 0.00733 -0.01499 0.00304 0.05830 21 R21 -0.00080 -0.00454 0.00004 0.06530 22 R22 -0.00175 0.00279 -0.00083 0.07008 23 R23 0.01596 -0.03578 -0.00088 0.07275 24 R24 0.00491 -0.00622 -0.00140 0.07548 25 R25 0.04462 -0.10012 0.00018 0.07899 26 R26 -0.00172 -0.00148 -0.00081 0.08223 27 A1 -0.04489 0.04240 -0.00119 0.08456 28 A2 -0.02494 0.01094 0.00096 0.08886 29 A3 0.12163 -0.08179 0.00069 0.09832 30 A4 -0.00923 0.01445 -0.00076 0.10174 31 A5 -0.00629 -0.01545 0.00098 0.11585 32 A6 0.04017 -0.03946 0.00153 0.12023 33 A7 -0.04729 0.04422 -0.00026 0.13174 34 A8 -0.00739 0.01203 0.00037 0.14248 35 A9 0.00157 -0.00691 -0.00017 0.15590 36 A10 -0.02289 0.01911 0.00079 0.15789 37 A11 0.11081 -0.09294 -0.00060 0.17444 38 A12 0.04364 -0.05448 0.00110 0.18688 39 A13 0.00603 0.00045 0.00065 0.19320 40 A14 -0.00029 0.00721 -0.00156 0.24954 41 A15 -0.01414 0.00354 -0.00043 0.25006 42 A16 -0.00575 -0.00743 -0.00255 0.26392 43 A17 0.03475 -0.03090 0.00104 0.27756 44 A18 -0.01173 0.00191 0.00089 0.29870 45 A19 0.00347 -0.00042 -0.00503 0.30302 46 A20 -0.00154 0.00281 -0.00010 0.31301 47 A21 -0.00193 -0.00249 -0.00072 0.31361 48 A22 0.00706 -0.02809 0.00071 0.31446 49 A23 -0.00706 0.00736 0.00195 0.32123 50 A24 0.02192 -0.02118 0.00002 0.32682 51 A25 -0.01557 0.01227 -0.00141 0.32725 52 A26 0.05173 -0.05835 -0.00049 0.33033 53 A27 -0.01460 -0.04081 -0.00121 0.33074 54 A28 0.10689 -0.03869 -0.00101 0.33216 55 A29 -0.01136 0.02532 -0.00004 0.34079 56 A30 -0.03823 0.01834 -0.00122 0.34099 57 A31 0.00262 0.00095 -0.00109 0.37149 58 A32 0.00621 -0.00259 0.00720 0.39642 59 A33 0.00135 -0.00974 -0.00832 0.42999 60 A34 -0.01673 0.01359 -0.00268 0.44158 61 A35 -0.00389 -0.00613 -0.02141 0.46052 62 A36 0.01048 0.02604 -0.00171 0.96194 63 A37 0.00336 -0.02184 -0.00869 0.96587 64 A38 -0.15575 0.05545 0.000001000.00000 65 A39 0.00472 0.03030 0.000001000.00000 66 A40 0.00104 -0.02700 0.000001000.00000 67 A41 -0.01001 0.01323 0.000001000.00000 68 A42 0.00273 -0.00652 0.000001000.00000 69 A43 0.00204 0.01649 0.000001000.00000 70 A44 -0.00004 -0.03190 0.000001000.00000 71 A45 0.07285 -0.02608 0.000001000.00000 72 A46 -0.00278 -0.06091 0.000001000.00000 73 A47 0.06976 -0.03738 0.000001000.00000 74 A48 -0.00073 0.02716 0.000001000.00000 75 A49 -0.04622 0.01341 0.000001000.00000 76 A50 -0.00964 0.00977 0.000001000.00000 77 A51 -0.02044 0.01738 0.000001000.00000 78 A52 0.02478 -0.02776 0.000001000.00000 79 A53 -0.00537 0.00598 0.000001000.00000 80 D1 -0.00087 0.02306 0.000001000.00000 81 D2 -0.17398 0.19069 0.000001000.00000 82 D3 -0.12699 0.13119 0.000001000.00000 83 D4 0.17430 -0.12425 0.000001000.00000 84 D5 0.00119 0.04337 0.000001000.00000 85 D6 0.04819 -0.01613 0.000001000.00000 86 D7 0.13564 -0.07965 0.000001000.00000 87 D8 -0.03747 0.08798 0.000001000.00000 88 D9 0.00952 0.02848 0.000001000.00000 89 D10 0.16693 -0.16504 0.000001000.00000 90 D11 0.16657 -0.14101 0.000001000.00000 91 D12 0.13555 -0.13350 0.000001000.00000 92 D13 -0.00071 -0.01965 0.000001000.00000 93 D14 -0.00107 0.00438 0.000001000.00000 94 D15 -0.03209 0.01189 0.000001000.00000 95 D16 0.00536 -0.04753 0.000001000.00000 96 D17 0.00500 -0.02350 0.000001000.00000 97 D18 -0.01204 -0.02192 0.000001000.00000 98 D19 -0.00858 -0.03148 0.000001000.00000 99 D20 -0.03224 -0.01581 0.000001000.00000 100 D21 -0.00531 -0.03532 0.000001000.00000 101 D22 -0.00185 -0.04488 0.000001000.00000 102 D23 -0.02550 -0.02920 0.000001000.00000 103 D24 -0.00823 -0.03164 0.000001000.00000 104 D25 -0.00477 -0.04120 0.000001000.00000 105 D26 -0.02843 -0.02552 0.000001000.00000 106 D27 -0.00142 -0.05391 0.000001000.00000 107 D28 -0.00099 -0.07738 0.000001000.00000 108 D29 -0.17074 0.11035 0.000001000.00000 109 D30 -0.17031 0.08688 0.000001000.00000 110 D31 -0.01848 -0.02807 0.000001000.00000 111 D32 -0.01805 -0.05154 0.000001000.00000 112 D33 0.00510 -0.02634 0.000001000.00000 113 D34 -0.01165 -0.02824 0.000001000.00000 114 D35 -0.01113 -0.02736 0.000001000.00000 115 D36 0.01204 -0.03592 0.000001000.00000 116 D37 -0.00470 -0.03782 0.000001000.00000 117 D38 -0.00419 -0.03694 0.000001000.00000 118 D39 0.01614 -0.03855 0.000001000.00000 119 D40 -0.00060 -0.04045 0.000001000.00000 120 D41 -0.00008 -0.03957 0.000001000.00000 121 D42 0.00024 -0.01530 0.000001000.00000 122 D43 0.00050 -0.03439 0.000001000.00000 123 D44 -0.00371 -0.02256 0.000001000.00000 124 D45 0.07425 -0.02441 0.000001000.00000 125 D46 0.06837 -0.02667 0.000001000.00000 126 D47 0.06985 -0.01615 0.000001000.00000 127 D48 0.00114 0.04120 0.000001000.00000 128 D49 0.00080 0.05971 0.000001000.00000 129 D50 -0.01167 0.06088 0.000001000.00000 130 D51 0.00049 -0.01772 0.000001000.00000 131 D52 -0.16596 0.14112 0.000001000.00000 132 D53 -0.01356 0.04926 0.000001000.00000 133 D54 -0.00140 -0.02934 0.000001000.00000 134 D55 -0.16785 0.12950 0.000001000.00000 135 D56 -0.02984 -0.02652 0.000001000.00000 136 D57 -0.02313 -0.00187 0.000001000.00000 137 D58 -0.02477 -0.01810 0.000001000.00000 138 D59 -0.01805 0.00655 0.000001000.00000 139 D60 0.08850 -0.00355 0.000001000.00000 140 D61 0.08802 -0.01750 0.000001000.00000 141 D62 0.08171 -0.04340 0.000001000.00000 142 D63 0.21104 -0.09421 0.000001000.00000 143 D64 0.21056 -0.10816 0.000001000.00000 144 D65 0.20424 -0.13406 0.000001000.00000 145 D66 0.04939 0.06228 0.000001000.00000 146 D67 0.04891 0.04833 0.000001000.00000 147 D68 0.04259 0.02243 0.000001000.00000 148 D69 -0.03216 -0.04646 0.000001000.00000 149 D70 -0.03484 -0.03051 0.000001000.00000 150 D71 -0.04221 -0.01503 0.000001000.00000 151 D72 -0.06741 0.10118 0.000001000.00000 152 D73 -0.06075 0.09462 0.000001000.00000 153 D74 -0.06618 0.04536 0.000001000.00000 154 D75 -0.07164 0.07727 0.000001000.00000 155 D76 -0.06498 0.07071 0.000001000.00000 156 D77 -0.07041 0.02145 0.000001000.00000 157 D78 -0.07498 0.08201 0.000001000.00000 158 D79 -0.06832 0.07545 0.000001000.00000 159 D80 -0.07375 0.02619 0.000001000.00000 160 D81 0.00103 0.00343 0.000001000.00000 161 D82 0.03990 -0.07365 0.000001000.00000 162 D83 -0.10757 0.05792 0.000001000.00000 163 D84 0.00088 -0.06023 0.000001000.00000 164 D85 0.03975 -0.13731 0.000001000.00000 165 D86 -0.10771 -0.00574 0.000001000.00000 166 D87 -0.00336 -0.04261 0.000001000.00000 167 D88 0.03551 -0.11970 0.000001000.00000 168 D89 -0.11196 0.01187 0.000001000.00000 169 D90 0.04355 -0.02428 0.000001000.00000 170 D91 0.04022 -0.05302 0.000001000.00000 171 D92 0.15740 -0.07249 0.000001000.00000 172 D93 0.15406 -0.10123 0.000001000.00000 173 D94 0.00520 0.06893 0.000001000.00000 174 D95 0.00187 0.04019 0.000001000.00000 RFO step: Lambda0=3.795862409D-03 Lambda=-3.75314876D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02959778 RMS(Int)= 0.00090729 Iteration 2 RMS(Cart)= 0.00095226 RMS(Int)= 0.00035534 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00035534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06401 -0.00127 0.00000 0.00248 0.00248 2.06648 R2 2.66233 -0.01545 0.00000 0.01279 0.01260 2.67492 R3 2.82957 -0.00681 0.00000 -0.01582 -0.01650 2.81307 R4 4.24132 0.00522 0.00000 -0.12205 -0.12232 4.11900 R5 2.06698 -0.00174 0.00000 -0.00098 -0.00098 2.06600 R6 2.82755 -0.00725 0.00000 -0.01600 -0.01611 2.81144 R7 4.19000 0.00585 0.00000 -0.11694 -0.11741 4.07259 R8 2.67277 -0.00627 0.00000 -0.00490 -0.00502 2.66775 R9 2.30882 -0.00543 0.00000 -0.00095 -0.00095 2.30787 R10 4.17150 0.00298 0.00000 0.12303 0.12340 4.29490 R11 2.67292 -0.00726 0.00000 -0.00857 -0.00894 2.66399 R12 2.30947 -0.00642 0.00000 -0.00388 -0.00388 2.30558 R13 2.08031 -0.00117 0.00000 -0.00362 -0.00362 2.07670 R14 2.62445 -0.01021 0.00000 0.00997 0.01000 2.63445 R15 2.66885 -0.00406 0.00000 -0.04301 -0.04284 2.62601 R16 2.08477 -0.00098 0.00000 -0.00257 -0.00257 2.08220 R17 2.81984 -0.00291 0.00000 0.00399 0.00422 2.82406 R18 2.12623 -0.00024 0.00000 -0.00057 0.00044 2.12667 R19 2.11896 0.00063 0.00000 0.00733 0.00733 2.12629 R20 2.88294 -0.00579 0.00000 -0.01473 -0.01438 2.86856 R21 2.12117 -0.00103 0.00000 -0.00326 -0.00326 2.11791 R22 2.13046 -0.00016 0.00000 -0.00048 -0.00048 2.12998 R23 2.82009 -0.00349 0.00000 0.00238 0.00267 2.82276 R24 2.08284 -0.00117 0.00000 -0.00228 -0.00228 2.08056 R25 2.63108 -0.01056 0.00000 0.01035 0.01049 2.64157 R26 2.07904 -0.00113 0.00000 -0.00363 -0.00363 2.07541 A1 2.21634 -0.00045 0.00000 -0.01710 -0.01744 2.19890 A2 2.09516 0.00005 0.00000 0.00178 0.00159 2.09675 A3 1.55970 -0.00051 0.00000 0.03734 0.03791 1.59761 A4 1.86738 0.00091 0.00000 -0.00085 -0.00088 1.86650 A5 1.84181 -0.00004 0.00000 -0.00385 -0.00399 1.83783 A6 1.75438 -0.00054 0.00000 -0.00331 -0.00386 1.75052 A7 2.20613 -0.00011 0.00000 -0.01431 -0.01491 2.19122 A8 1.87099 0.00054 0.00000 -0.00380 -0.00374 1.86725 A9 1.89798 0.00039 0.00000 0.00293 0.00291 1.90089 A10 2.10497 -0.00001 0.00000 -0.00592 -0.00676 2.09821 A11 1.52484 -0.00082 0.00000 0.03428 0.03476 1.55960 A12 1.72765 -0.00046 0.00000 0.01114 0.01070 1.73835 A13 1.89997 0.00044 0.00000 0.00099 0.00095 1.90092 A14 2.35468 0.00001 0.00000 -0.00234 -0.00228 2.35240 A15 1.54920 0.00147 0.00000 0.02385 0.02276 1.57196 A16 2.02848 -0.00045 0.00000 0.00107 0.00076 2.02924 A17 1.41179 0.00027 0.00000 0.00594 0.00690 1.41869 A18 1.71929 -0.00115 0.00000 -0.00694 -0.00671 1.71258 A19 1.89885 0.00112 0.00000 0.00362 0.00340 1.90225 A20 2.35507 -0.00035 0.00000 -0.00151 -0.00187 2.35320 A21 2.02925 -0.00077 0.00000 -0.00189 -0.00225 2.02700 A22 1.88638 -0.00300 0.00000 0.00071 0.00081 1.88720 A23 2.10300 0.00024 0.00000 0.00308 0.00319 2.10620 A24 2.09556 -0.00101 0.00000 0.00256 0.00271 2.09827 A25 2.06908 0.00078 0.00000 -0.00579 -0.00602 2.06306 A26 1.60050 -0.00066 0.00000 0.01439 0.01457 1.61507 A27 1.71937 -0.00013 0.00000 -0.01463 -0.01454 1.70483 A28 1.67736 -0.00025 0.00000 0.04241 0.04234 1.71970 A29 2.09511 0.00024 0.00000 -0.00701 -0.00699 2.08813 A30 2.12457 0.00004 0.00000 -0.00714 -0.00830 2.11627 A31 2.01803 0.00005 0.00000 0.00039 0.00042 2.01845 A32 1.89042 0.00097 0.00000 0.01934 0.01964 1.91007 A33 1.90948 -0.00019 0.00000 -0.00535 -0.00511 1.90437 A34 1.97313 -0.00052 0.00000 -0.00527 -0.00639 1.96674 A35 1.86016 -0.00010 0.00000 0.00384 0.00326 1.86342 A36 1.90635 0.00009 0.00000 -0.00735 -0.00631 1.90004 A37 1.92064 -0.00021 0.00000 -0.00431 -0.00429 1.91635 A38 2.12352 -0.00188 0.00000 -0.09436 -0.09289 2.03063 A39 1.93129 -0.00030 0.00000 -0.01723 -0.01704 1.91425 A40 1.90139 -0.00018 0.00000 0.00519 0.00493 1.90632 A41 1.96981 -0.00039 0.00000 -0.00309 -0.00350 1.96631 A42 1.86367 0.00024 0.00000 0.00482 0.00486 1.86853 A43 1.94295 0.00040 0.00000 -0.00906 -0.00930 1.93366 A44 1.84937 0.00027 0.00000 0.02206 0.02221 1.87158 A45 1.80533 -0.00041 0.00000 0.00460 0.00421 1.80955 A46 1.67288 0.00030 0.00000 0.00081 0.00071 1.67359 A47 1.59665 -0.00101 0.00000 0.01301 0.01326 1.60991 A48 2.04116 -0.00061 0.00000 -0.01192 -0.01176 2.02940 A49 2.05548 0.00072 0.00000 0.00615 0.00592 2.06140 A50 2.11293 0.00036 0.00000 -0.00153 -0.00157 2.11136 A51 2.05467 0.00054 0.00000 -0.00605 -0.00623 2.04844 A52 2.09843 -0.00076 0.00000 0.00560 0.00565 2.10407 A53 2.11381 0.00032 0.00000 0.00305 0.00309 2.11690 D1 0.03295 0.00016 0.00000 0.01105 0.01102 0.04397 D2 2.70198 0.00110 0.00000 -0.04234 -0.04195 2.66002 D3 -1.72897 0.00099 0.00000 -0.03012 -0.03023 -1.75920 D4 -2.62557 -0.00102 0.00000 0.04439 0.04387 -2.58170 D5 0.04346 -0.00008 0.00000 -0.00899 -0.00910 0.03436 D6 1.89570 -0.00020 0.00000 0.00322 0.00262 1.89832 D7 1.79986 -0.00075 0.00000 0.04994 0.05008 1.84994 D8 -1.81430 0.00019 0.00000 -0.00345 -0.00289 -1.81719 D9 0.03794 0.00008 0.00000 0.00877 0.00883 0.04677 D10 -2.74505 -0.00042 0.00000 0.05220 0.05220 -2.69284 D11 0.38365 -0.00104 0.00000 0.02377 0.02397 0.40761 D12 2.14298 -0.00118 0.00000 0.03762 0.03703 2.18001 D13 -0.04642 0.00047 0.00000 0.01544 0.01541 -0.03101 D14 3.08227 -0.00014 0.00000 -0.01299 -0.01283 3.06944 D15 -1.44158 -0.00029 0.00000 0.00086 0.00023 -1.44135 D16 1.87284 0.00049 0.00000 0.00968 0.00929 1.88214 D17 -1.28165 -0.00012 0.00000 -0.01874 -0.01895 -1.30059 D18 1.16894 -0.00022 0.00000 -0.01408 -0.01411 1.15483 D19 -0.93805 -0.00033 0.00000 -0.00790 -0.00787 -0.94593 D20 -2.98212 -0.00030 0.00000 -0.01488 -0.01473 -2.99685 D21 -1.07236 0.00044 0.00000 -0.00811 -0.00822 -1.08058 D22 3.10383 0.00034 0.00000 -0.00192 -0.00199 3.10185 D23 1.05977 0.00037 0.00000 -0.00890 -0.00884 1.05093 D24 -3.01153 -0.00033 0.00000 -0.00479 -0.00465 -3.01619 D25 1.16466 -0.00044 0.00000 0.00140 0.00158 1.16624 D26 -0.87940 -0.00041 0.00000 -0.00558 -0.00527 -0.88468 D27 -0.02698 -0.00040 0.00000 -0.00016 0.00003 -0.02696 D28 3.10890 0.00022 0.00000 0.05022 0.05010 -3.12419 D29 2.67493 0.00043 0.00000 -0.05260 -0.05227 2.62266 D30 -0.47238 0.00105 0.00000 -0.00222 -0.00219 -0.47457 D31 -1.99793 -0.00080 0.00000 -0.00669 -0.00632 -2.00425 D32 1.13794 -0.00019 0.00000 0.04369 0.04376 1.18171 D33 -1.06249 -0.00084 0.00000 -0.01696 -0.01681 -1.07931 D34 3.13450 -0.00019 0.00000 -0.00578 -0.00566 3.12884 D35 1.01511 -0.00045 0.00000 -0.00607 -0.00600 1.00911 D36 2.99163 -0.00048 0.00000 -0.01565 -0.01557 2.97606 D37 0.90543 0.00017 0.00000 -0.00447 -0.00441 0.90102 D38 -1.21396 -0.00008 0.00000 -0.00476 -0.00475 -1.21871 D39 0.88713 -0.00032 0.00000 -0.01547 -0.01540 0.87172 D40 -1.19907 0.00033 0.00000 -0.00429 -0.00424 -1.20332 D41 2.96473 0.00008 0.00000 -0.00458 -0.00459 2.96014 D42 0.02938 -0.00080 0.00000 -0.01541 -0.01529 0.01409 D43 -3.10203 -0.00032 0.00000 0.00706 0.00708 -3.09495 D44 1.52220 0.00079 0.00000 0.01211 0.01137 1.53358 D45 -0.15788 -0.00058 0.00000 0.02751 0.02724 -0.13064 D46 -2.06597 -0.00074 0.00000 0.03121 0.03059 -2.03537 D47 2.20359 -0.00043 0.00000 0.02885 0.02852 2.23210 D48 -0.00237 0.00069 0.00000 0.01002 0.00981 0.00744 D49 -3.13945 0.00020 0.00000 -0.02975 -0.02975 3.11399 D50 -1.75573 -0.00005 0.00000 -0.00639 -0.00648 -1.76221 D51 0.00445 -0.00056 0.00000 -0.01585 -0.01579 -0.01134 D52 2.81268 0.00065 0.00000 -0.06470 -0.06447 2.74821 D53 1.19746 -0.00009 0.00000 -0.00695 -0.00688 1.19057 D54 2.95764 -0.00059 0.00000 -0.01641 -0.01619 2.94145 D55 -0.51732 0.00062 0.00000 -0.06526 -0.06487 -0.58219 D56 2.99334 0.00068 0.00000 0.00565 0.00578 2.99912 D57 0.04250 0.00001 0.00000 -0.00970 -0.00965 0.03286 D58 0.03933 0.00058 0.00000 0.00615 0.00612 0.04545 D59 -2.91151 -0.00010 0.00000 -0.00920 -0.00931 -2.92082 D60 0.74823 0.00025 0.00000 0.05038 0.05112 0.79934 D61 2.76934 0.00056 0.00000 0.06273 0.06313 2.83247 D62 -1.36686 -0.00021 0.00000 0.04957 0.04955 -1.31731 D63 2.42046 -0.00068 0.00000 0.09307 0.09357 2.51403 D64 -1.84161 -0.00037 0.00000 0.10542 0.10559 -1.73602 D65 0.30537 -0.00114 0.00000 0.09226 0.09200 0.39738 D66 -1.04072 0.00051 0.00000 0.04498 0.04547 -0.99525 D67 0.98040 0.00083 0.00000 0.05733 0.05748 1.03788 D68 3.12739 0.00005 0.00000 0.04417 0.04390 -3.11190 D69 -0.52395 -0.00069 0.00000 -0.01430 -0.01347 -0.53742 D70 -2.57691 -0.00091 0.00000 -0.01992 -0.01941 -2.59632 D71 1.63190 -0.00066 0.00000 -0.01307 -0.01281 1.61909 D72 2.50635 -0.00029 0.00000 -0.09533 -0.09497 2.41137 D73 -1.73303 -0.00028 0.00000 -0.09633 -0.09600 -1.82903 D74 0.31600 -0.00030 0.00000 -0.06740 -0.06718 0.24882 D75 0.40030 -0.00124 0.00000 -0.11128 -0.11128 0.28902 D76 2.44411 -0.00123 0.00000 -0.11228 -0.11231 2.33181 D77 -1.79005 -0.00125 0.00000 -0.08335 -0.08348 -1.87353 D78 -1.63605 -0.00106 0.00000 -0.10917 -0.10912 -1.74517 D79 0.40776 -0.00105 0.00000 -0.11017 -0.11015 0.29761 D80 2.45678 -0.00107 0.00000 -0.08124 -0.08133 2.37546 D81 0.93829 0.00009 0.00000 0.03404 0.03457 0.97286 D82 2.75044 -0.00002 0.00000 0.03325 0.03346 2.78390 D83 -0.78900 0.00128 0.00000 0.01412 0.01452 -0.77449 D84 -1.24575 0.00047 0.00000 0.06655 0.06682 -1.17893 D85 0.56640 0.00036 0.00000 0.06576 0.06571 0.63211 D86 -2.97304 0.00166 0.00000 0.04663 0.04676 -2.92628 D87 3.01772 -0.00018 0.00000 0.05282 0.05310 3.07083 D88 -1.45331 -0.00028 0.00000 0.05203 0.05199 -1.40132 D89 1.29043 0.00101 0.00000 0.03289 0.03305 1.32348 D90 -1.22947 -0.00033 0.00000 0.00573 0.00571 -1.22376 D91 1.71960 0.00023 0.00000 0.02150 0.02154 1.74114 D92 0.62132 -0.00123 0.00000 0.01931 0.01913 0.64045 D93 -2.71280 -0.00067 0.00000 0.03509 0.03496 -2.67783 D94 -2.93525 -0.00011 0.00000 -0.00301 -0.00304 -2.93830 D95 0.01381 0.00045 0.00000 0.01277 0.01279 0.02660 Item Value Threshold Converged? Maximum Force 0.015448 0.000450 NO RMS Force 0.002319 0.000300 NO Maximum Displacement 0.136602 0.001800 NO RMS Displacement 0.029722 0.001200 NO Predicted change in Energy=-1.095387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076966 -0.788839 2.742555 2 1 0 -0.953648 -1.418579 2.917709 3 6 0 -0.055628 0.626506 2.745058 4 1 0 -0.909017 1.274674 2.961550 5 6 0 1.270114 -1.243780 3.183436 6 6 0 1.317808 1.039763 3.140393 7 8 0 2.086078 -0.112786 3.402503 8 8 0 1.877351 2.109831 3.314801 9 8 0 1.777257 -2.329724 3.418026 10 6 0 -1.223359 -0.726300 0.366560 11 1 0 -2.153909 -1.305000 0.283785 12 6 0 -0.012865 -1.361301 0.640366 13 1 0 0.008995 -2.453303 0.785735 14 6 0 1.292756 -0.730627 0.278552 15 1 0 2.056972 -0.971983 1.068623 16 1 0 1.665911 -1.181483 -0.682449 17 6 0 1.194664 0.777359 0.134996 18 1 0 2.089057 1.260384 0.607045 19 1 0 1.211657 1.047893 -0.959061 20 6 0 -0.069870 1.328948 0.707679 21 1 0 -0.064650 2.401130 0.957808 22 6 0 -1.265730 0.661320 0.428042 23 1 0 -2.227723 1.191167 0.425688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093537 0.000000 3 C 1.415508 2.240227 0.000000 4 H 2.235700 2.693979 1.093281 0.000000 5 C 1.488613 2.246393 2.334039 3.337732 0.000000 6 C 2.333978 3.354481 1.487749 2.246312 2.284446 7 O 2.360368 3.343659 2.359172 3.330177 1.411714 8 O 3.542472 4.541136 2.502253 2.930208 3.410675 9 O 2.503743 2.922045 3.542831 4.518421 1.221271 10 C 2.638841 2.657133 2.975051 3.291911 3.797365 11 H 3.259703 2.896736 3.767142 3.921084 4.487277 12 C 2.179683 2.464679 2.895329 3.624824 2.850798 13 H 2.570404 2.557860 3.650801 4.413019 2.966874 14 C 2.819722 3.533378 3.121474 4.008431 2.949947 15 H 2.718323 3.561236 3.135073 4.174654 2.272764 16 H 3.862957 4.458636 4.240321 5.093298 3.886592 17 C 3.296875 4.144982 2.898001 3.558400 3.658371 18 H 3.667611 4.666268 3.093958 3.812132 3.685009 19 H 4.328521 5.079505 3.937521 4.463169 4.734497 20 C 2.936970 3.635134 2.155119 2.405629 3.813641 21 H 3.655322 4.384256 2.518657 2.448845 4.474414 22 C 2.978774 3.259112 2.614215 2.630991 4.201441 23 H 3.730154 3.826774 3.227431 2.859467 5.076317 6 7 8 9 10 6 C 0.000000 7 O 1.409720 0.000000 8 O 1.220063 2.234119 0.000000 9 O 3.411982 2.238398 4.441884 0.000000 10 C 4.155797 4.532739 5.133241 4.570133 0.000000 11 H 5.070596 5.396783 6.090911 5.131043 1.098941 12 C 3.712941 3.686971 4.772241 3.443513 1.394091 13 H 4.411226 4.079188 5.541582 3.173481 2.162624 14 C 3.365269 3.281791 4.198662 3.556424 2.517658 15 H 2.980892 2.487180 3.817743 2.727893 3.363603 16 H 4.435000 4.243287 5.182226 4.259666 3.107328 17 C 3.019343 3.501940 3.514642 4.557595 2.856825 18 H 2.657320 3.114513 2.845756 4.570308 3.869992 19 H 4.100836 4.597285 4.453848 5.557616 3.291555 20 C 2.815559 3.740158 3.346421 4.913629 2.381374 21 H 2.920306 4.113629 3.067840 5.641479 3.387181 22 C 3.764935 4.547668 4.506720 5.210195 1.389627 23 H 4.468034 5.400981 5.103190 6.114787 2.165391 11 12 13 14 15 11 H 0.000000 12 C 2.171264 0.000000 13 H 2.499741 1.101853 0.000000 14 C 3.494200 1.494426 2.207463 0.000000 15 H 4.296323 2.149233 2.543334 1.125384 0.000000 16 H 3.942067 2.144869 2.553128 1.125184 1.806397 17 C 3.946049 2.507468 3.502350 1.517976 2.162275 18 H 4.968748 3.360419 4.260289 2.169360 2.279813 19 H 4.290433 3.140357 4.092565 2.168271 2.984285 20 C 3.385350 2.691695 3.783879 2.506541 3.154049 21 H 4.307518 3.776154 4.858041 3.480207 3.986409 22 C 2.162426 2.388670 3.384338 2.916456 3.757443 23 H 2.501287 3.386262 4.291235 4.013566 4.842643 16 17 18 19 20 16 H 0.000000 17 C 2.174247 0.000000 18 H 2.793664 1.120750 0.000000 19 H 2.291938 1.127137 1.807669 0.000000 20 C 3.353752 1.493741 2.162358 2.121161 0.000000 21 H 4.303534 2.213487 2.462274 2.671067 1.100984 22 C 3.636431 2.480500 3.412553 2.865474 1.397858 23 H 4.692315 3.459548 4.321142 3.710444 2.180558 21 22 23 21 H 0.000000 22 C 2.179492 0.000000 23 H 2.534964 1.098259 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 -0.357850 -0.752864 -1.063026 2 1 0 -0.050794 -1.447699 -1.849629 3 6 0 -0.250376 0.657750 -1.110797 4 1 0 0.119597 1.238624 -1.959896 5 6 0 -1.529910 -1.069704 -0.201715 6 6 0 -1.325817 1.205273 -0.240715 7 8 0 -2.079789 0.136176 0.284517 8 8 0 -1.697239 2.326371 0.065452 9 8 0 -2.105698 -2.096306 0.123955 10 6 0 2.240042 -0.894674 -0.622198 11 1 0 2.792362 -1.554759 -1.305498 12 6 0 1.266955 -1.409913 0.232858 13 1 0 1.042130 -2.488446 0.215562 14 6 0 0.865404 -0.685300 1.476644 15 1 0 -0.237528 -0.824545 1.651687 16 1 0 1.394302 -1.144199 2.357392 17 6 0 1.168351 0.800739 1.412133 18 1 0 0.311762 1.379665 1.844776 19 1 0 2.072274 1.023150 2.047660 20 6 0 1.476390 1.265669 0.026415 21 1 0 1.362068 2.344283 -0.162501 22 6 0 2.333740 0.485441 -0.754740 23 1 0 2.934053 0.929498 -1.560103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212476 0.8711000 0.6719758 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 470.0607307995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000123 0.001779 -0.004075 Ang= -0.51 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) = -0.482166464081E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000693312 0.002484364 -0.003162623 2 1 0.000717972 0.000710402 -0.000883595 3 6 0.000850327 -0.001787362 -0.003039169 4 1 0.000047831 -0.000121461 0.000272340 5 6 -0.001643675 0.000646441 0.003747074 6 6 -0.001347304 -0.002190053 0.003661568 7 8 0.000771605 -0.001288740 -0.001427925 8 8 0.000911881 0.000607891 -0.001418650 9 8 -0.000147499 0.002403519 -0.001633428 10 6 -0.001205642 -0.004524998 -0.000331664 11 1 -0.000301677 -0.000973164 -0.000545261 12 6 0.004100621 -0.003789437 0.001959718 13 1 0.000696349 -0.000611805 0.000228280 14 6 -0.003551190 -0.001650145 0.002332743 15 1 0.001810113 -0.002038128 -0.003341717 16 1 -0.001598031 0.000194944 0.000768198 17 6 -0.002099047 0.001619300 0.001454889 18 1 0.000215170 0.001208408 0.001311899 19 1 0.000192100 0.000694249 0.000991992 20 6 0.001112584 0.001589026 0.000126438 21 1 -0.000153069 0.000828626 -0.001115438 22 6 0.000203574 0.005032413 0.000453442 23 1 -0.000276305 0.000955710 -0.000409112 ------------------------------------------------------------------- Cartesian Forces: Max 0.005032413 RMS 0.001837806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006375255 RMS 0.000937527 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 --- -0.04492 0.00473 0.00923 0.00974 0.01746 Eigenvalues --- 0.01912 0.02055 0.02111 0.02194 0.02890 Eigenvalues --- 0.03040 0.03164 0.03496 0.03681 0.03924 Eigenvalues --- 0.04341 0.04647 0.05006 0.05370 0.05883 Eigenvalues --- 0.06450 0.06869 0.07215 0.07475 0.07937 Eigenvalues --- 0.08224 0.08469 0.08775 0.09775 0.10104 Eigenvalues --- 0.11474 0.11945 0.13136 0.14058 0.15616 Eigenvalues --- 0.15811 0.17506 0.18691 0.19326 0.24958 Eigenvalues --- 0.24980 0.26373 0.27667 0.29900 0.30313 Eigenvalues --- 0.31301 0.31364 0.31450 0.32096 0.32682 Eigenvalues --- 0.32728 0.33048 0.33080 0.33292 0.34079 Eigenvalues --- 0.34103 0.36983 0.39710 0.43010 0.44168 Eigenvalues --- 0.46009 0.96196 0.965761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 D2 R10 D10 1 0.48368 0.45355 0.18223 0.15393 -0.15298 D65 D52 D11 R2 D85 1 -0.14330 0.14295 -0.14052 -0.13797 -0.13592 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00965 -0.01242 -0.00197 -0.04492 2 R2 0.05622 -0.13797 0.00289 0.00473 3 R3 -0.00464 -0.02578 0.00014 0.00923 4 R4 -0.20966 0.48368 -0.00008 0.00974 5 R5 0.00966 -0.01268 -0.00030 0.01746 6 R6 0.00138 -0.02601 -0.00007 0.01912 7 R7 -0.22544 0.45355 0.00038 0.02055 8 R8 -0.00135 -0.02025 -0.00080 0.02111 9 R9 0.00091 -0.01230 0.00050 0.02194 10 R10 0.42640 0.15393 -0.00024 0.02890 11 R11 -0.00521 -0.02297 0.00092 0.03040 12 R12 0.00097 -0.01199 -0.00035 0.03164 13 R13 -0.00208 -0.00404 -0.00017 0.03496 14 R14 0.05144 -0.11029 -0.00027 0.03681 15 R15 -0.03130 0.05644 -0.00084 0.03924 16 R16 0.00568 -0.00548 -0.00018 0.04341 17 R17 0.02461 -0.02446 0.00032 0.04647 18 R18 0.00889 -0.00408 -0.00028 0.05006 19 R19 -0.00142 -0.00214 0.00051 0.05370 20 R20 0.00745 -0.02705 -0.00011 0.05883 21 R21 -0.00078 -0.00854 0.00057 0.06450 22 R22 -0.00226 0.00559 0.00076 0.06869 23 R23 0.01808 -0.02581 -0.00045 0.07215 24 R24 0.00571 -0.00770 -0.00035 0.07475 25 R25 0.04841 -0.10280 -0.00073 0.07937 26 R26 -0.00206 -0.00339 0.00085 0.08224 27 A1 -0.04997 0.04327 0.00210 0.08469 28 A2 -0.02796 0.01363 0.00075 0.08775 29 A3 0.11889 -0.07720 0.00042 0.09775 30 A4 -0.00926 0.01427 -0.00140 0.10104 31 A5 -0.00185 -0.02099 -0.00219 0.11474 32 A6 0.04382 -0.03571 0.00189 0.11945 33 A7 -0.05265 0.04633 -0.00014 0.13136 34 A8 -0.00867 0.01547 0.00035 0.14058 35 A9 0.00212 -0.00892 0.00008 0.15616 36 A10 -0.02776 0.02211 -0.00110 0.15811 37 A11 0.11160 -0.08896 0.00002 0.17506 38 A12 0.04832 -0.05775 0.00091 0.18691 39 A13 0.00608 -0.00401 -0.00080 0.19326 40 A14 -0.00042 0.00743 -0.00123 0.24958 41 A15 -0.02380 0.00348 -0.00057 0.24980 42 A16 -0.00565 -0.00304 -0.00161 0.26373 43 A17 0.04618 -0.02816 0.00113 0.27667 44 A18 -0.01165 0.00765 0.00608 0.29900 45 A19 0.00406 -0.00429 0.00163 0.30313 46 A20 -0.00237 0.00402 -0.00081 0.31301 47 A21 -0.00170 0.00040 0.00116 0.31364 48 A22 0.00784 -0.02286 -0.00153 0.31450 49 A23 -0.00627 0.00995 -0.00025 0.32096 50 A24 0.02408 -0.02496 0.00006 0.32682 51 A25 -0.01662 0.01278 0.00090 0.32728 52 A26 0.05547 -0.05484 -0.00059 0.33048 53 A27 -0.00166 -0.04337 0.00024 0.33080 54 A28 0.09952 -0.04089 -0.00232 0.33292 55 A29 -0.01186 0.02163 0.00008 0.34079 56 A30 -0.04609 0.02975 0.00099 0.34103 57 A31 0.00078 0.00026 0.00164 0.36983 58 A32 0.00646 -0.00773 -0.00428 0.39710 59 A33 0.00134 -0.00254 0.00052 0.43010 60 A34 -0.01796 0.01022 0.00543 0.44168 61 A35 -0.00359 -0.00056 -0.00104 0.46009 62 A36 0.01187 0.02510 0.00222 0.96196 63 A37 0.00264 -0.02503 -0.00152 0.96576 64 A38 -0.14443 0.07297 0.000001000.00000 65 A39 0.00418 0.02323 0.000001000.00000 66 A40 0.00151 -0.02740 0.000001000.00000 67 A41 -0.00997 0.00980 0.000001000.00000 68 A42 0.00305 -0.00584 0.000001000.00000 69 A43 -0.00020 0.02048 0.000001000.00000 70 A44 0.00206 -0.02312 0.000001000.00000 71 A45 0.06419 -0.01856 0.000001000.00000 72 A46 0.01005 -0.06562 0.000001000.00000 73 A47 0.07109 -0.04018 0.000001000.00000 74 A48 -0.00283 0.02658 0.000001000.00000 75 A49 -0.04713 0.01726 0.000001000.00000 76 A50 -0.01182 0.00888 0.000001000.00000 77 A51 -0.01962 0.01608 0.000001000.00000 78 A52 0.02612 -0.03036 0.000001000.00000 79 A53 -0.00562 0.01037 0.000001000.00000 80 D1 -0.00282 0.01780 0.000001000.00000 81 D2 -0.17810 0.18223 0.000001000.00000 82 D3 -0.12610 0.11969 0.000001000.00000 83 D4 0.17397 -0.12385 0.000001000.00000 84 D5 -0.00131 0.04058 0.000001000.00000 85 D6 0.05069 -0.02197 0.000001000.00000 86 D7 0.12952 -0.08123 0.000001000.00000 87 D8 -0.04577 0.08320 0.000001000.00000 88 D9 0.00624 0.02066 0.000001000.00000 89 D10 0.17451 -0.15298 0.000001000.00000 90 D11 0.17502 -0.14052 0.000001000.00000 91 D12 0.13422 -0.12460 0.000001000.00000 92 D13 0.00190 -0.01080 0.000001000.00000 93 D14 0.00240 0.00166 0.000001000.00000 94 D15 -0.03839 0.01759 0.000001000.00000 95 D16 0.01410 -0.04319 0.000001000.00000 96 D17 0.01461 -0.03073 0.000001000.00000 97 D18 -0.01058 -0.01775 0.000001000.00000 98 D19 -0.00841 -0.02411 0.000001000.00000 99 D20 -0.03173 -0.00458 0.000001000.00000 100 D21 -0.00067 -0.03020 0.000001000.00000 101 D22 0.00150 -0.03657 0.000001000.00000 102 D23 -0.02181 -0.01704 0.000001000.00000 103 D24 -0.00600 -0.02639 0.000001000.00000 104 D25 -0.00382 -0.03275 0.000001000.00000 105 D26 -0.02714 -0.01323 0.000001000.00000 106 D27 0.00021 -0.05776 0.000001000.00000 107 D28 0.00029 -0.06174 0.000001000.00000 108 D29 -0.17327 0.10504 0.000001000.00000 109 D30 -0.17319 0.10105 0.000001000.00000 110 D31 -0.01896 -0.02949 0.000001000.00000 111 D32 -0.01888 -0.03348 0.000001000.00000 112 D33 0.00614 -0.02156 0.000001000.00000 113 D34 -0.01042 -0.02307 0.000001000.00000 114 D35 -0.00986 -0.01907 0.000001000.00000 115 D36 0.01547 -0.03194 0.000001000.00000 116 D37 -0.00109 -0.03344 0.000001000.00000 117 D38 -0.00053 -0.02945 0.000001000.00000 118 D39 0.01834 -0.03254 0.000001000.00000 119 D40 0.00178 -0.03404 0.000001000.00000 120 D41 0.00234 -0.03005 0.000001000.00000 121 D42 -0.00151 -0.02601 0.000001000.00000 122 D43 -0.00198 -0.03616 0.000001000.00000 123 D44 -0.01183 -0.03148 0.000001000.00000 124 D45 0.07506 -0.03265 0.000001000.00000 125 D46 0.06744 -0.02950 0.000001000.00000 126 D47 0.06806 -0.02324 0.000001000.00000 127 D48 0.00120 0.05057 0.000001000.00000 128 D49 0.00109 0.05385 0.000001000.00000 129 D50 -0.02871 0.06520 0.000001000.00000 130 D51 0.00013 -0.01406 0.000001000.00000 131 D52 -0.17339 0.14295 0.000001000.00000 132 D53 -0.01899 0.04919 0.000001000.00000 133 D54 0.00985 -0.03007 0.000001000.00000 134 D55 -0.16367 0.12694 0.000001000.00000 135 D56 -0.01659 -0.02449 0.000001000.00000 136 D57 -0.02141 -0.00103 0.000001000.00000 137 D58 -0.02289 -0.01244 0.000001000.00000 138 D59 -0.02771 0.01101 0.000001000.00000 139 D60 0.09121 -0.02567 0.000001000.00000 140 D61 0.09130 -0.03213 0.000001000.00000 141 D62 0.08353 -0.05899 0.000001000.00000 142 D63 0.20959 -0.10998 0.000001000.00000 143 D64 0.20968 -0.11644 0.000001000.00000 144 D65 0.20191 -0.14330 0.000001000.00000 145 D66 0.04049 0.04525 0.000001000.00000 146 D67 0.04058 0.03879 0.000001000.00000 147 D68 0.03281 0.01192 0.000001000.00000 148 D69 -0.02886 -0.02961 0.000001000.00000 149 D70 -0.03186 -0.02221 0.000001000.00000 150 D71 -0.03926 -0.00559 0.000001000.00000 151 D72 -0.07427 0.10905 0.000001000.00000 152 D73 -0.06732 0.09945 0.000001000.00000 153 D74 -0.07002 0.05825 0.000001000.00000 154 D75 -0.07896 0.09452 0.000001000.00000 155 D76 -0.07201 0.08493 0.000001000.00000 156 D77 -0.07471 0.04372 0.000001000.00000 157 D78 -0.08294 0.09486 0.000001000.00000 158 D79 -0.07599 0.08527 0.000001000.00000 159 D80 -0.07869 0.04406 0.000001000.00000 160 D81 0.00739 -0.00531 0.000001000.00000 161 D82 0.05461 -0.08311 0.000001000.00000 162 D83 -0.09828 0.04724 0.000001000.00000 163 D84 0.00934 -0.05812 0.000001000.00000 164 D85 0.05656 -0.13592 0.000001000.00000 165 D86 -0.09632 -0.00556 0.000001000.00000 166 D87 0.00462 -0.04872 0.000001000.00000 167 D88 0.05184 -0.12652 0.000001000.00000 168 D89 -0.10105 0.00383 0.000001000.00000 169 D90 0.04589 -0.03224 0.000001000.00000 170 D91 0.05411 -0.06021 0.000001000.00000 171 D92 0.15079 -0.07302 0.000001000.00000 172 D93 0.15901 -0.10098 0.000001000.00000 173 D94 -0.00792 0.06821 0.000001000.00000 174 D95 0.00030 0.04025 0.000001000.00000 RFO step: Lambda0=8.631781138D-05 Lambda=-1.89330053D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03019713 RMS(Int)= 0.00092781 Iteration 2 RMS(Cart)= 0.00081895 RMS(Int)= 0.00044099 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00044099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06648 -0.00113 0.00000 -0.00535 -0.00535 2.06114 R2 2.67492 -0.00094 0.00000 -0.01694 -0.01696 2.65796 R3 2.81307 -0.00075 0.00000 -0.01449 -0.01503 2.79804 R4 4.11900 -0.00141 0.00000 0.02517 0.02582 4.14483 R5 2.06600 -0.00006 0.00000 -0.00231 -0.00231 2.06369 R6 2.81144 0.00024 0.00000 -0.00745 -0.00741 2.80403 R7 4.07259 -0.00098 0.00000 0.01725 0.01662 4.08921 R8 2.66775 -0.00176 0.00000 -0.00974 -0.01001 2.65774 R9 2.30787 -0.00251 0.00000 -0.00550 -0.00550 2.30237 R10 4.29490 -0.00035 0.00000 0.18510 0.18511 4.48001 R11 2.66399 -0.00072 0.00000 -0.00834 -0.00870 2.65528 R12 2.30558 0.00075 0.00000 -0.00171 -0.00171 2.30388 R13 2.07670 0.00081 0.00000 0.00143 0.00143 2.07813 R14 2.63445 0.00197 0.00000 -0.00040 -0.00045 2.63400 R15 2.62601 0.00638 0.00000 0.01235 0.01227 2.63829 R16 2.08220 0.00065 0.00000 0.00089 0.00089 2.08309 R17 2.82406 -0.00224 0.00000 -0.01518 -0.01519 2.80887 R18 2.12667 -0.00108 0.00000 -0.00568 -0.00509 2.12158 R19 2.12629 -0.00126 0.00000 -0.00131 -0.00131 2.12498 R20 2.86856 0.00385 0.00000 0.01032 0.01087 2.87943 R21 2.11791 0.00125 0.00000 0.00301 0.00301 2.12092 R22 2.12998 -0.00079 0.00000 -0.00281 -0.00281 2.12717 R23 2.82276 -0.00250 0.00000 -0.01712 -0.01692 2.80584 R24 2.08056 0.00055 0.00000 0.00030 0.00030 2.08086 R25 2.64157 0.00016 0.00000 -0.00276 -0.00279 2.63878 R26 2.07541 0.00070 0.00000 0.00100 0.00100 2.07641 A1 2.19890 0.00016 0.00000 0.00565 0.00559 2.20448 A2 2.09675 -0.00017 0.00000 0.00811 0.00824 2.10499 A3 1.59761 -0.00062 0.00000 -0.01378 -0.01352 1.58409 A4 1.86650 -0.00013 0.00000 0.00057 0.00004 1.86654 A5 1.83783 0.00103 0.00000 0.00413 0.00395 1.84177 A6 1.75052 -0.00011 0.00000 -0.01790 -0.01778 1.73274 A7 2.19122 0.00031 0.00000 0.00722 0.00712 2.19834 A8 1.86725 -0.00071 0.00000 -0.00350 -0.00305 1.86419 A9 1.90089 0.00088 0.00000 0.00065 0.00035 1.90124 A10 2.09821 0.00024 0.00000 0.00189 0.00156 2.09977 A11 1.55960 -0.00077 0.00000 -0.00988 -0.00950 1.55011 A12 1.73835 0.00034 0.00000 -0.00039 -0.00073 1.73762 A13 1.90092 0.00102 0.00000 0.00650 0.00651 1.90743 A14 2.35240 0.00010 0.00000 0.00074 0.00088 2.35328 A15 1.57196 -0.00031 0.00000 0.01315 0.01225 1.58420 A16 2.02924 -0.00109 0.00000 -0.00649 -0.00687 2.02237 A17 1.41869 0.00011 0.00000 -0.02509 -0.02455 1.39414 A18 1.71258 -0.00043 0.00000 -0.01080 -0.01060 1.70198 A19 1.90225 0.00067 0.00000 0.00591 0.00520 1.90745 A20 2.35320 -0.00015 0.00000 0.00019 -0.00115 2.35206 A21 2.02700 -0.00050 0.00000 -0.00295 -0.00429 2.02271 A22 1.88720 -0.00086 0.00000 -0.01011 -0.00991 1.87729 A23 2.10620 -0.00040 0.00000 -0.00110 -0.00101 2.10519 A24 2.09827 0.00078 0.00000 0.00285 0.00290 2.10117 A25 2.06306 -0.00035 0.00000 -0.00126 -0.00139 2.06167 A26 1.61507 -0.00028 0.00000 -0.01541 -0.01534 1.59973 A27 1.70483 0.00102 0.00000 -0.01596 -0.01529 1.68954 A28 1.71970 -0.00062 0.00000 0.02337 0.02269 1.74240 A29 2.08813 0.00022 0.00000 0.01231 0.01210 2.10023 A30 2.11627 -0.00072 0.00000 -0.01054 -0.01031 2.10596 A31 2.01845 0.00046 0.00000 0.00126 0.00126 2.01971 A32 1.91007 0.00071 0.00000 0.00764 0.00647 1.91653 A33 1.90437 -0.00099 0.00000 -0.01493 -0.01399 1.89038 A34 1.96674 0.00065 0.00000 0.00882 0.00782 1.97456 A35 1.86342 -0.00055 0.00000 -0.01204 -0.01261 1.85080 A36 1.90004 -0.00059 0.00000 0.01281 0.01456 1.91460 A37 1.91635 0.00070 0.00000 -0.00333 -0.00362 1.91273 A38 2.03063 -0.00114 0.00000 -0.07266 -0.07205 1.95858 A39 1.91425 0.00016 0.00000 0.01769 0.01776 1.93201 A40 1.90632 0.00035 0.00000 -0.00618 -0.00619 1.90012 A41 1.96631 0.00096 0.00000 0.00688 0.00659 1.97290 A42 1.86853 0.00014 0.00000 -0.00336 -0.00339 1.86513 A43 1.93366 -0.00051 0.00000 0.00011 0.00005 1.93370 A44 1.87158 -0.00116 0.00000 -0.01666 -0.01671 1.85487 A45 1.80955 -0.00112 0.00000 -0.01459 -0.01498 1.79457 A46 1.67359 0.00113 0.00000 -0.00918 -0.00918 1.66441 A47 1.60991 0.00008 0.00000 0.00897 0.00919 1.61910 A48 2.02940 0.00017 0.00000 0.00548 0.00561 2.03500 A49 2.06140 -0.00018 0.00000 -0.00054 -0.00063 2.06078 A50 2.11136 -0.00004 0.00000 0.00116 0.00108 2.11244 A51 2.04844 -0.00028 0.00000 0.00501 0.00487 2.05331 A52 2.10407 0.00076 0.00000 -0.00099 -0.00092 2.10316 A53 2.11690 -0.00049 0.00000 -0.00598 -0.00598 2.11091 D1 0.04397 0.00011 0.00000 0.03319 0.03309 0.07706 D2 2.66002 -0.00018 0.00000 0.04383 0.04385 2.70388 D3 -1.75920 0.00026 0.00000 0.04209 0.04180 -1.71740 D4 -2.58170 0.00044 0.00000 0.00295 0.00285 -2.57885 D5 0.03436 0.00016 0.00000 0.01360 0.01361 0.04797 D6 1.89832 0.00060 0.00000 0.01185 0.01156 1.90988 D7 1.84994 0.00020 0.00000 0.02097 0.02100 1.87094 D8 -1.81719 -0.00008 0.00000 0.03162 0.03177 -1.78542 D9 0.04677 0.00036 0.00000 0.02987 0.02972 0.07649 D10 -2.69284 -0.00048 0.00000 -0.05649 -0.05670 -2.74954 D11 0.40761 0.00047 0.00000 -0.03224 -0.03215 0.37546 D12 2.18001 -0.00044 0.00000 -0.03414 -0.03463 2.14537 D13 -0.03101 -0.00068 0.00000 -0.02906 -0.02928 -0.06029 D14 3.06944 0.00027 0.00000 -0.00482 -0.00473 3.06471 D15 -1.44135 -0.00063 0.00000 -0.00671 -0.00722 -1.44856 D16 1.88214 0.00036 0.00000 -0.03135 -0.03182 1.85032 D17 -1.30059 0.00131 0.00000 -0.00710 -0.00727 -1.30786 D18 1.15483 0.00006 0.00000 -0.02584 -0.02578 1.12905 D19 -0.94593 -0.00024 0.00000 -0.03348 -0.03367 -0.97960 D20 -2.99685 -0.00082 0.00000 -0.03635 -0.03634 -3.03319 D21 -1.08058 -0.00014 0.00000 -0.02782 -0.02773 -1.10831 D22 3.10185 -0.00044 0.00000 -0.03546 -0.03562 3.06623 D23 1.05093 -0.00102 0.00000 -0.03832 -0.03829 1.01264 D24 -3.01619 -0.00026 0.00000 -0.02318 -0.02251 -3.03869 D25 1.16624 -0.00057 0.00000 -0.03082 -0.03039 1.13585 D26 -0.88468 -0.00115 0.00000 -0.03369 -0.03307 -0.91774 D27 -0.02696 0.00036 0.00000 0.00588 0.00596 -0.02100 D28 -3.12419 -0.00054 0.00000 -0.08928 -0.08940 3.06960 D29 2.62266 0.00014 0.00000 0.01789 0.01811 2.64077 D30 -0.47457 -0.00076 0.00000 -0.07727 -0.07725 -0.55182 D31 -2.00425 -0.00051 0.00000 0.00644 0.00683 -1.99742 D32 1.18171 -0.00142 0.00000 -0.08873 -0.08853 1.09318 D33 -1.07931 0.00053 0.00000 -0.03055 -0.03033 -1.10964 D34 3.12884 0.00026 0.00000 -0.02960 -0.02965 3.09919 D35 1.00911 0.00017 0.00000 -0.03107 -0.03103 0.97808 D36 2.97606 0.00030 0.00000 -0.03436 -0.03415 2.94191 D37 0.90102 0.00003 0.00000 -0.03342 -0.03347 0.86755 D38 -1.21871 -0.00006 0.00000 -0.03489 -0.03484 -1.25355 D39 0.87172 0.00018 0.00000 -0.03437 -0.03391 0.83782 D40 -1.20332 -0.00010 0.00000 -0.03343 -0.03323 -1.23654 D41 2.96014 -0.00019 0.00000 -0.03490 -0.03460 2.92554 D42 0.01409 0.00090 0.00000 0.03269 0.03276 0.04685 D43 -3.09495 0.00012 0.00000 0.01337 0.01328 -3.08167 D44 1.53358 0.00043 0.00000 0.03685 0.03601 1.56958 D45 -0.13064 0.00013 0.00000 0.03532 0.03490 -0.09574 D46 -2.03537 -0.00095 0.00000 0.02956 0.02917 -2.00620 D47 2.23210 0.00011 0.00000 0.03719 0.03670 2.26880 D48 0.00744 -0.00078 0.00000 -0.02411 -0.02412 -0.01668 D49 3.11399 -0.00006 0.00000 0.05110 0.05117 -3.11803 D50 -1.76221 -0.00103 0.00000 0.01142 0.01097 -1.75124 D51 -0.01134 0.00003 0.00000 -0.01430 -0.01425 -0.02558 D52 2.74821 0.00000 0.00000 -0.00473 -0.00453 2.74368 D53 1.19057 -0.00082 0.00000 0.01460 0.01429 1.20487 D54 2.94145 0.00024 0.00000 -0.01112 -0.01092 2.93053 D55 -0.58219 0.00021 0.00000 -0.00154 -0.00120 -0.58339 D56 2.99912 -0.00007 0.00000 -0.02059 -0.02071 2.97841 D57 0.03286 0.00002 0.00000 -0.00764 -0.00774 0.02512 D58 0.04545 -0.00015 0.00000 -0.02332 -0.02359 0.02186 D59 -2.92082 -0.00005 0.00000 -0.01037 -0.01062 -2.93143 D60 0.79934 0.00175 0.00000 0.08087 0.08226 0.88160 D61 2.83247 0.00093 0.00000 0.06226 0.06288 2.89536 D62 -1.31731 0.00156 0.00000 0.05331 0.05353 -1.26378 D63 2.51403 0.00085 0.00000 0.07478 0.07568 2.58971 D64 -1.73602 0.00003 0.00000 0.05617 0.05630 -1.67973 D65 0.39738 0.00066 0.00000 0.04722 0.04695 0.44432 D66 -0.99525 0.00079 0.00000 0.08643 0.08738 -0.90787 D67 1.03788 -0.00003 0.00000 0.06781 0.06800 1.10588 D68 -3.11190 0.00060 0.00000 0.05887 0.05865 -3.05325 D69 -0.53742 -0.00136 0.00000 -0.05831 -0.05661 -0.59403 D70 -2.59632 -0.00026 0.00000 -0.03793 -0.03644 -2.63276 D71 1.61909 -0.00048 0.00000 -0.03411 -0.03276 1.58632 D72 2.41137 -0.00038 0.00000 -0.04017 -0.04035 2.37102 D73 -1.82903 0.00008 0.00000 -0.03765 -0.03788 -1.86691 D74 0.24882 -0.00053 0.00000 -0.05835 -0.05881 0.19001 D75 0.28902 -0.00130 0.00000 -0.06465 -0.06446 0.22457 D76 2.33181 -0.00083 0.00000 -0.06213 -0.06199 2.26982 D77 -1.87353 -0.00145 0.00000 -0.08283 -0.08291 -1.95644 D78 -1.74517 -0.00070 0.00000 -0.05565 -0.05555 -1.80072 D79 0.29761 -0.00023 0.00000 -0.05313 -0.05308 0.24453 D80 2.37546 -0.00084 0.00000 -0.07383 -0.07400 2.30146 D81 0.97286 -0.00033 0.00000 0.04107 0.04131 1.01417 D82 2.78390 0.00043 0.00000 0.02403 0.02407 2.80797 D83 -0.77449 0.00029 0.00000 0.03918 0.03941 -0.73508 D84 -1.17893 -0.00086 0.00000 0.01289 0.01300 -1.16593 D85 0.63211 -0.00010 0.00000 -0.00415 -0.00424 0.62787 D86 -2.92628 -0.00024 0.00000 0.01100 0.01111 -2.91517 D87 3.07083 -0.00008 0.00000 0.02649 0.02655 3.09738 D88 -1.40132 0.00067 0.00000 0.00945 0.00931 -1.39201 D89 1.32348 0.00054 0.00000 0.02460 0.02465 1.34813 D90 -1.22376 0.00113 0.00000 0.01868 0.01871 -1.20505 D91 1.74114 0.00117 0.00000 0.00618 0.00622 1.74736 D92 0.64045 -0.00015 0.00000 0.00689 0.00657 0.64702 D93 -2.67783 -0.00011 0.00000 -0.00562 -0.00592 -2.68376 D94 -2.93830 -0.00024 0.00000 0.02382 0.02371 -2.91458 D95 0.02660 -0.00021 0.00000 0.01131 0.01122 0.03782 Item Value Threshold Converged? Maximum Force 0.006375 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.161909 0.001800 NO RMS Displacement 0.030131 0.001200 NO Predicted change in Energy=-1.081758D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094899 -0.774903 2.757860 2 1 0 -0.979208 -1.396424 2.903987 3 6 0 -0.056101 0.631093 2.756390 4 1 0 -0.896032 1.295950 2.968682 5 6 0 1.237429 -1.242903 3.203095 6 6 0 1.323628 1.022711 3.136820 7 8 0 2.082030 -0.133442 3.386797 8 8 0 1.920925 2.081514 3.229123 9 8 0 1.728530 -2.331031 3.446415 10 6 0 -1.207685 -0.745628 0.372211 11 1 0 -2.133572 -1.334405 0.298635 12 6 0 0.008861 -1.367297 0.648576 13 1 0 0.051697 -2.455297 0.820457 14 6 0 1.293075 -0.723449 0.266993 15 1 0 2.092113 -1.001457 1.005021 16 1 0 1.621314 -1.148175 -0.721111 17 6 0 1.194689 0.793583 0.163669 18 1 0 2.077535 1.282680 0.654609 19 1 0 1.221163 1.086954 -0.922759 20 6 0 -0.076993 1.331911 0.709211 21 1 0 -0.088864 2.402389 0.966996 22 6 0 -1.259128 0.648852 0.416179 23 1 0 -2.225252 1.172042 0.401544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090708 0.000000 3 C 1.406532 2.232652 0.000000 4 H 2.230402 2.694435 1.092056 0.000000 5 C 1.480660 2.241989 2.320480 3.324512 0.000000 6 C 2.321044 3.348056 1.483828 2.242726 2.268221 7 O 2.355006 3.346551 2.356593 3.329689 1.406415 8 O 3.527712 4.540103 2.497165 2.936015 3.394053 9 O 2.494100 2.915402 3.526361 4.502393 1.218363 10 C 2.632579 2.624048 2.984262 3.317655 3.773561 11 H 3.242995 2.850309 3.770892 3.947078 4.450607 12 C 2.193348 2.462521 2.905282 3.646177 2.837326 13 H 2.568802 2.554423 3.644895 4.425484 2.924520 14 C 2.851936 3.545407 3.138815 4.021105 2.982218 15 H 2.811902 3.632504 3.216728 4.250065 2.370719 16 H 3.897174 4.468298 4.251180 5.091694 3.944076 17 C 3.294392 4.126900 2.883242 3.534344 3.658854 18 H 3.657429 4.645533 3.065037 3.767919 3.684987 19 H 4.329607 5.064858 3.921142 4.435032 4.738267 20 C 2.938699 3.615916 2.163914 2.403607 3.817961 21 H 3.647248 4.356103 2.518034 2.425382 4.477426 22 C 2.977579 3.232754 2.631383 2.658167 4.192664 23 H 3.725752 3.796296 3.247021 2.893507 5.066637 6 7 8 9 10 6 C 0.000000 7 O 1.405115 0.000000 8 O 1.219159 2.226397 0.000000 9 O 3.392252 2.226637 4.422079 0.000000 10 C 4.144591 4.503857 5.093415 4.537135 0.000000 11 H 5.056038 5.361935 6.057657 5.081103 1.099699 12 C 3.692169 3.649422 4.712696 3.422565 1.393855 13 H 4.368052 4.012401 5.466108 3.118151 2.170238 14 C 3.359452 3.271656 4.127496 3.589243 2.503071 15 H 3.038485 2.535037 3.805344 2.803634 3.369653 16 H 4.436778 4.256390 5.111262 4.333465 3.059515 17 C 2.984754 3.469194 3.403409 4.563400 2.860780 18 H 2.607170 3.077381 2.700145 4.579835 3.871234 19 H 4.061381 4.561002 4.326308 5.570433 3.306751 20 C 2.819686 3.738730 3.302050 4.916232 2.389184 21 H 2.933732 4.122942 3.042931 5.644086 3.393456 22 C 3.769919 4.538710 4.480838 5.195010 1.396121 23 H 4.483145 5.400806 5.100307 6.097143 2.171120 11 12 13 14 15 11 H 0.000000 12 C 2.171073 0.000000 13 H 2.510796 1.102326 0.000000 14 C 3.480830 1.486389 2.201508 0.000000 15 H 4.297237 2.144955 2.512173 1.122691 0.000000 16 H 3.895348 2.126985 2.559043 1.124492 1.795191 17 C 3.952704 2.512116 3.506141 1.523726 2.176100 18 H 4.970842 3.361819 4.254879 2.188647 2.310905 19 H 4.313819 3.156282 4.117523 2.167543 2.972600 20 C 3.392246 2.701253 3.791026 2.509412 3.199551 21 H 4.311748 3.784372 4.861928 3.488642 4.042805 22 C 2.170663 2.393043 3.393735 2.901587 3.781675 23 H 2.510234 3.391243 4.303205 3.998702 4.871132 16 17 18 19 20 16 H 0.000000 17 C 2.176067 0.000000 18 H 2.830158 1.122343 0.000000 19 H 2.279602 1.125652 1.805484 0.000000 20 C 3.328797 1.484786 2.155782 2.099652 0.000000 21 H 4.287297 2.209321 2.458581 2.649097 1.101144 22 C 3.580457 2.471017 3.404689 2.852460 1.396381 23 H 4.630317 3.449031 4.311643 3.693074 2.176060 21 22 23 21 H 0.000000 22 C 2.178947 0.000000 23 H 2.529357 1.098790 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 -0.376166 -0.764286 -1.062214 2 1 0 -0.054341 -1.483731 -1.816185 3 6 0 -0.251910 0.634628 -1.139238 4 1 0 0.123548 1.198835 -1.995561 5 6 0 -1.547961 -1.046743 -0.202290 6 6 0 -1.309218 1.207857 -0.270185 7 8 0 -2.065314 0.164654 0.290524 8 8 0 -1.616139 2.334965 0.078780 9 8 0 -2.138959 -2.055671 0.140041 10 6 0 2.205148 -0.966294 -0.586308 11 1 0 2.733017 -1.667047 -1.249360 12 6 0 1.221124 -1.422041 0.289377 13 1 0 0.944315 -2.488861 0.309250 14 6 0 0.864973 -0.640488 1.502506 15 1 0 -0.221086 -0.788683 1.745302 16 1 0 1.438332 -1.060161 2.374066 17 6 0 1.161987 0.847623 1.364482 18 1 0 0.308515 1.460678 1.758695 19 1 0 2.061918 1.098983 1.992203 20 6 0 1.499557 1.246326 -0.025364 21 1 0 1.406966 2.316514 -0.267525 22 6 0 2.342746 0.411878 -0.761985 23 1 0 2.960442 0.811125 -1.578313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2250012 0.8781564 0.6778146 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 470.8134574563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.011714 -0.000724 0.008883 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) = -0.488395583200E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-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 -0.004079696 0.000426110 -0.001237982 2 1 -0.000864173 -0.000654250 -0.000432855 3 6 -0.003763322 0.001856844 0.001594841 4 1 -0.000933913 0.000446640 -0.000389052 5 6 0.001359512 -0.003385174 0.000064583 6 6 0.002932997 0.003734772 -0.004254853 7 8 0.003137380 0.000050748 0.002617607 8 8 0.001468104 0.004767995 0.002187729 9 8 0.002293985 -0.006007152 0.000356916 10 6 0.000983568 -0.002632294 0.000008027 11 1 0.000057287 0.000033962 -0.000382070 12 6 -0.003390716 -0.003195533 -0.000495492 13 1 -0.000150585 -0.000233303 -0.000144921 14 6 0.001412448 0.002660854 0.001297658 15 1 0.001763264 -0.000590448 0.000064725 16 1 -0.000820236 0.000424525 -0.000789225 17 6 0.002769950 -0.002149555 -0.000474434 18 1 -0.000007183 -0.001050544 0.001320892 19 1 0.001621018 0.000511907 -0.000943609 20 6 -0.005465089 0.001386408 -0.000830691 21 1 -0.000135207 0.000883802 -0.001417616 22 6 0.000078988 0.002561373 0.002697653 23 1 -0.000268381 0.000152315 -0.000417831 ------------------------------------------------------------------- Cartesian Forces: Max 0.006007152 RMS 0.002075591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006360975 RMS 0.001353466 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 --- -0.04457 0.00087 0.00961 0.01073 0.01806 Eigenvalues --- 0.01921 0.02081 0.02129 0.02220 0.02865 Eigenvalues --- 0.03101 0.03155 0.03524 0.03651 0.03877 Eigenvalues --- 0.04368 0.04662 0.05019 0.05322 0.05920 Eigenvalues --- 0.06463 0.06950 0.07272 0.07492 0.07899 Eigenvalues --- 0.08273 0.08554 0.08793 0.09843 0.10134 Eigenvalues --- 0.11460 0.11918 0.13016 0.14022 0.15599 Eigenvalues --- 0.15801 0.17576 0.18748 0.19344 0.24843 Eigenvalues --- 0.24978 0.26520 0.27709 0.30088 0.30362 Eigenvalues --- 0.31306 0.31365 0.31457 0.32217 0.32682 Eigenvalues --- 0.32731 0.33054 0.33093 0.33400 0.34079 Eigenvalues --- 0.34102 0.37013 0.39745 0.42987 0.44164 Eigenvalues --- 0.46246 0.96196 0.967091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 D2 D10 D65 1 0.48269 0.45459 0.18016 -0.14884 -0.14793 D52 D11 R2 D85 R10 1 0.14331 -0.13845 -0.13582 -0.13576 0.13571 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01055 -0.01188 -0.00096 -0.04457 2 R2 0.05864 -0.13582 0.00197 0.00087 3 R3 -0.00416 -0.02170 -0.00014 0.00961 4 R4 -0.22509 0.48269 0.00065 0.01073 5 R5 0.01044 -0.01221 0.00079 0.01806 6 R6 0.00188 -0.02323 0.00025 0.01921 7 R7 -0.24203 0.45459 -0.00081 0.02081 8 R8 -0.00090 -0.01818 -0.00023 0.02129 9 R9 0.00102 -0.01121 -0.00056 0.02220 10 R10 0.40015 0.13571 -0.00038 0.02865 11 R11 -0.00554 -0.02079 -0.00044 0.03101 12 R12 0.00096 -0.01115 -0.00103 0.03155 13 R13 -0.00228 -0.00404 0.00073 0.03524 14 R14 0.05278 -0.10990 0.00018 0.03651 15 R15 -0.03208 0.05726 0.00029 0.03877 16 R16 0.00604 -0.00538 -0.00039 0.04368 17 R17 0.02575 -0.02273 -0.00103 0.04662 18 R18 0.01038 -0.00370 -0.00105 0.05019 19 R19 -0.00156 -0.00221 0.00027 0.05322 20 R20 0.00784 -0.02736 -0.00181 0.05920 21 R21 -0.00086 -0.00849 -0.00014 0.06463 22 R22 -0.00237 0.00605 0.00017 0.06950 23 R23 0.02047 -0.02351 -0.00063 0.07272 24 R24 0.00613 -0.00745 -0.00077 0.07492 25 R25 0.05048 -0.10322 -0.00241 0.07899 26 R26 -0.00221 -0.00324 -0.00011 0.08273 27 A1 -0.05024 0.04159 -0.00084 0.08554 28 A2 -0.02413 0.01040 0.00083 0.08793 29 A3 0.11789 -0.07794 0.00065 0.09843 30 A4 -0.00964 0.01432 -0.00055 0.10134 31 A5 -0.00010 -0.02125 -0.00063 0.11460 32 A6 0.04677 -0.03267 0.00089 0.11918 33 A7 -0.05325 0.04468 0.00028 0.13016 34 A8 -0.00853 0.01606 -0.00007 0.14022 35 A9 0.00244 -0.00922 0.00014 0.15599 36 A10 -0.02681 0.02127 0.00009 0.15801 37 A11 0.11191 -0.08853 0.00025 0.17576 38 A12 0.05031 -0.05752 0.00052 0.18748 39 A13 0.00572 -0.00499 0.00302 0.19344 40 A14 -0.00021 0.00728 0.00054 0.24843 41 A15 -0.03119 0.00409 0.00074 0.24978 42 A16 -0.00551 -0.00216 0.00190 0.26520 43 A17 0.05380 -0.02740 -0.00094 0.27709 44 A18 -0.01028 0.00790 0.00331 0.30088 45 A19 0.00357 -0.00503 0.00277 0.30362 46 A20 -0.00241 0.00402 0.00086 0.31306 47 A21 -0.00104 0.00130 -0.00017 0.31365 48 A22 0.00910 -0.02091 0.00076 0.31457 49 A23 -0.00588 0.00932 -0.00595 0.32217 50 A24 0.02548 -0.02579 -0.00020 0.32682 51 A25 -0.01759 0.01429 0.00164 0.32731 52 A26 0.05768 -0.05325 0.00024 0.33054 53 A27 0.00570 -0.04099 0.00159 0.33093 54 A28 0.09505 -0.04486 0.00283 0.33400 55 A29 -0.01137 0.01955 -0.00028 0.34079 56 A30 -0.04637 0.03110 0.00036 0.34102 57 A31 0.00041 -0.00027 -0.00013 0.37013 58 A32 0.00425 -0.00958 0.00327 0.39745 59 A33 0.00381 -0.00190 0.00163 0.42987 60 A34 -0.02078 0.01176 0.00483 0.44164 61 A35 -0.00423 0.00102 0.01006 0.46246 62 A36 0.01562 0.02263 0.00008 0.96196 63 A37 0.00218 -0.02514 0.00850 0.96709 64 A38 -0.13468 0.07750 0.000001000.00000 65 A39 0.00413 0.02072 0.000001000.00000 66 A40 0.00133 -0.02733 0.000001000.00000 67 A41 -0.01047 0.01074 0.000001000.00000 68 A42 0.00324 -0.00539 0.000001000.00000 69 A43 -0.00111 0.01938 0.000001000.00000 70 A44 0.00367 -0.02211 0.000001000.00000 71 A45 0.06116 -0.01837 0.000001000.00000 72 A46 0.01567 -0.06379 0.000001000.00000 73 A47 0.07208 -0.04137 0.000001000.00000 74 A48 -0.00228 0.02511 0.000001000.00000 75 A49 -0.04637 0.01688 0.000001000.00000 76 A50 -0.01228 0.00850 0.000001000.00000 77 A51 -0.01954 0.01578 0.000001000.00000 78 A52 0.02686 -0.03020 0.000001000.00000 79 A53 -0.00551 0.01051 0.000001000.00000 80 D1 -0.00509 0.01507 0.000001000.00000 81 D2 -0.18383 0.18016 0.000001000.00000 82 D3 -0.12944 0.11812 0.000001000.00000 83 D4 0.17608 -0.12566 0.000001000.00000 84 D5 -0.00266 0.03944 0.000001000.00000 85 D6 0.05173 -0.02261 0.000001000.00000 86 D7 0.12783 -0.08643 0.000001000.00000 87 D8 -0.05092 0.07867 0.000001000.00000 88 D9 0.00347 0.01662 0.000001000.00000 89 D10 0.18161 -0.14884 0.000001000.00000 90 D11 0.18229 -0.13845 0.000001000.00000 91 D12 0.13587 -0.12147 0.000001000.00000 92 D13 0.00382 -0.00743 0.000001000.00000 93 D14 0.00450 0.00297 0.000001000.00000 94 D15 -0.04192 0.01994 0.000001000.00000 95 D16 0.01883 -0.03885 0.000001000.00000 96 D17 0.01951 -0.02846 0.000001000.00000 97 D18 -0.00756 -0.01642 0.000001000.00000 98 D19 -0.00565 -0.02361 0.000001000.00000 99 D20 -0.02899 -0.00262 0.000001000.00000 100 D21 0.00303 -0.02731 0.000001000.00000 101 D22 0.00494 -0.03450 0.000001000.00000 102 D23 -0.01840 -0.01351 0.000001000.00000 103 D24 -0.00334 -0.02507 0.000001000.00000 104 D25 -0.00143 -0.03226 0.000001000.00000 105 D26 -0.02477 -0.01127 0.000001000.00000 106 D27 0.00058 -0.05944 0.000001000.00000 107 D28 0.00375 -0.05191 0.000001000.00000 108 D29 -0.17581 0.10284 0.000001000.00000 109 D30 -0.17264 0.11037 0.000001000.00000 110 D31 -0.01959 -0.03134 0.000001000.00000 111 D32 -0.01642 -0.02381 0.000001000.00000 112 D33 0.00860 -0.01998 0.000001000.00000 113 D34 -0.00811 -0.02224 0.000001000.00000 114 D35 -0.00756 -0.01776 0.000001000.00000 115 D36 0.01892 -0.02916 0.000001000.00000 116 D37 0.00221 -0.03142 0.000001000.00000 117 D38 0.00276 -0.02694 0.000001000.00000 118 D39 0.02187 -0.03023 0.000001000.00000 119 D40 0.00517 -0.03248 0.000001000.00000 120 D41 0.00571 -0.02800 0.000001000.00000 121 D42 -0.00278 -0.03099 0.000001000.00000 122 D43 -0.00335 -0.03929 0.000001000.00000 123 D44 -0.01820 -0.03545 0.000001000.00000 124 D45 0.07373 -0.03574 0.000001000.00000 125 D46 0.06478 -0.03125 0.000001000.00000 126 D47 0.06565 -0.02628 0.000001000.00000 127 D48 0.00189 0.05449 0.000001000.00000 128 D49 -0.00053 0.04841 0.000001000.00000 129 D50 -0.03736 0.06298 0.000001000.00000 130 D51 0.00233 -0.01419 0.000001000.00000 131 D52 -0.17686 0.14331 0.000001000.00000 132 D53 -0.02248 0.04701 0.000001000.00000 133 D54 0.01721 -0.03016 0.000001000.00000 134 D55 -0.16197 0.12734 0.000001000.00000 135 D56 -0.00983 -0.02312 0.000001000.00000 136 D57 -0.01981 -0.00133 0.000001000.00000 137 D58 -0.02123 -0.01105 0.000001000.00000 138 D59 -0.03121 0.01074 0.000001000.00000 139 D60 0.09237 -0.03406 0.000001000.00000 140 D61 0.09173 -0.03904 0.000001000.00000 141 D62 0.08363 -0.06459 0.000001000.00000 142 D63 0.20830 -0.11740 0.000001000.00000 143 D64 0.20766 -0.12238 0.000001000.00000 144 D65 0.19955 -0.14793 0.000001000.00000 145 D66 0.03516 0.03685 0.000001000.00000 146 D67 0.03451 0.03187 0.000001000.00000 147 D68 0.02641 0.00632 0.000001000.00000 148 D69 -0.02081 -0.02749 0.000001000.00000 149 D70 -0.02511 -0.02099 0.000001000.00000 150 D71 -0.03342 -0.00359 0.000001000.00000 151 D72 -0.07508 0.11261 0.000001000.00000 152 D73 -0.06796 0.10163 0.000001000.00000 153 D74 -0.06890 0.06255 0.000001000.00000 154 D75 -0.07755 0.09995 0.000001000.00000 155 D76 -0.07043 0.08897 0.000001000.00000 156 D77 -0.07137 0.04989 0.000001000.00000 157 D78 -0.08262 0.10018 0.000001000.00000 158 D79 -0.07549 0.08921 0.000001000.00000 159 D80 -0.07644 0.05013 0.000001000.00000 160 D81 0.00838 -0.00857 0.000001000.00000 161 D82 0.06048 -0.08493 0.000001000.00000 162 D83 -0.09714 0.04541 0.000001000.00000 163 D84 0.01173 -0.05939 0.000001000.00000 164 D85 0.06384 -0.13576 0.000001000.00000 165 D86 -0.09378 -0.00541 0.000001000.00000 166 D87 0.00639 -0.05041 0.000001000.00000 167 D88 0.05850 -0.12677 0.000001000.00000 168 D89 -0.09912 0.00357 0.000001000.00000 169 D90 0.04677 -0.03386 0.000001000.00000 170 D91 0.06046 -0.06036 0.000001000.00000 171 D92 0.14876 -0.07510 0.000001000.00000 172 D93 0.16245 -0.10161 0.000001000.00000 173 D94 -0.01427 0.06535 0.000001000.00000 174 D95 -0.00059 0.03885 0.000001000.00000 RFO step: Lambda0=2.068440820D-05 Lambda=-2.28472868D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04280196 RMS(Int)= 0.00126732 Iteration 2 RMS(Cart)= 0.00143281 RMS(Int)= 0.00056172 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00056172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06114 0.00102 0.00000 0.00312 0.00312 2.06426 R2 2.65796 0.00470 0.00000 0.01221 0.01218 2.67014 R3 2.79804 0.00608 0.00000 0.02591 0.02569 2.82373 R4 4.14483 0.00044 0.00000 0.04324 0.04377 4.18860 R5 2.06369 0.00091 0.00000 0.00288 0.00288 2.06657 R6 2.80403 0.00605 0.00000 0.02490 0.02470 2.82873 R7 4.08921 0.00076 0.00000 0.03468 0.03387 4.12308 R8 2.65774 0.00570 0.00000 0.01791 0.01768 2.67542 R9 2.30237 0.00636 0.00000 0.00932 0.00932 2.31169 R10 4.48001 -0.00064 0.00000 0.19140 0.19172 4.67173 R11 2.65528 0.00576 0.00000 0.01724 0.01656 2.67184 R12 2.30388 0.00503 0.00000 0.00771 0.00771 2.31159 R13 2.07813 -0.00004 0.00000 -0.00095 -0.00095 2.07718 R14 2.63400 -0.00022 0.00000 -0.00743 -0.00734 2.62667 R15 2.63829 0.00311 0.00000 0.00431 0.00409 2.64238 R16 2.08309 0.00020 0.00000 -0.00002 -0.00002 2.08307 R17 2.80887 0.00324 0.00000 0.00946 0.00947 2.81834 R18 2.12158 0.00145 0.00000 0.00550 0.00626 2.12783 R19 2.12498 0.00029 0.00000 0.00408 0.00408 2.12906 R20 2.87943 -0.00036 0.00000 -0.00489 -0.00405 2.87538 R21 2.12092 0.00011 0.00000 0.00090 0.00090 2.12182 R22 2.12717 0.00108 0.00000 0.00537 0.00537 2.13254 R23 2.80584 0.00456 0.00000 0.01605 0.01619 2.82203 R24 2.08086 0.00053 0.00000 0.00171 0.00171 2.08258 R25 2.63878 -0.00052 0.00000 -0.00462 -0.00492 2.63386 R26 2.07641 0.00031 0.00000 0.00093 0.00093 2.07735 A1 2.20448 -0.00024 0.00000 0.00928 0.00920 2.21368 A2 2.10499 -0.00021 0.00000 0.01060 0.01009 2.11508 A3 1.58409 -0.00036 0.00000 -0.02521 -0.02474 1.55934 A4 1.86654 0.00060 0.00000 0.00478 0.00394 1.87047 A5 1.84177 0.00044 0.00000 0.00609 0.00558 1.84735 A6 1.73274 -0.00042 0.00000 -0.03121 -0.03094 1.70180 A7 2.19834 -0.00035 0.00000 0.00914 0.00912 2.20746 A8 1.86419 0.00077 0.00000 0.00145 0.00156 1.86575 A9 1.90124 -0.00072 0.00000 -0.01388 -0.01479 1.88645 A10 2.09977 -0.00018 0.00000 0.00587 0.00535 2.10512 A11 1.55011 0.00027 0.00000 -0.01043 -0.00960 1.54050 A12 1.73762 -0.00010 0.00000 -0.00677 -0.00705 1.73058 A13 1.90743 -0.00148 0.00000 -0.01055 -0.01030 1.89713 A14 2.35328 0.00022 0.00000 0.00243 0.00257 2.35585 A15 1.58420 -0.00030 0.00000 0.01590 0.01481 1.59902 A16 2.02237 0.00126 0.00000 0.00820 0.00780 2.03017 A17 1.39414 -0.00011 0.00000 -0.02063 -0.02013 1.37401 A18 1.70198 0.00027 0.00000 -0.00541 -0.00494 1.69704 A19 1.90745 -0.00159 0.00000 -0.00797 -0.00861 1.89884 A20 2.35206 0.00023 0.00000 0.00175 0.00114 2.35319 A21 2.02271 0.00140 0.00000 0.00891 0.00830 2.03101 A22 1.87729 0.00171 0.00000 0.01154 0.01141 1.88870 A23 2.10519 -0.00022 0.00000 0.00105 0.00113 2.10632 A24 2.10117 -0.00033 0.00000 -0.00168 -0.00164 2.09952 A25 2.06167 0.00060 0.00000 -0.00001 -0.00011 2.06156 A26 1.59973 0.00015 0.00000 -0.01596 -0.01561 1.58411 A27 1.68954 0.00044 0.00000 -0.01622 -0.01534 1.67420 A28 1.74240 -0.00078 0.00000 0.01470 0.01334 1.75573 A29 2.10023 -0.00001 0.00000 0.00860 0.00821 2.10844 A30 2.10596 -0.00009 0.00000 -0.00325 -0.00300 2.10297 A31 2.01971 0.00017 0.00000 0.00111 0.00114 2.02085 A32 1.91653 0.00032 0.00000 0.00807 0.00667 1.92320 A33 1.89038 0.00004 0.00000 -0.01163 -0.01062 1.87976 A34 1.97456 0.00005 0.00000 0.00871 0.00712 1.98168 A35 1.85080 -0.00022 0.00000 -0.00630 -0.00673 1.84407 A36 1.91460 0.00045 0.00000 0.02020 0.02216 1.93676 A37 1.91273 -0.00066 0.00000 -0.02062 -0.02074 1.89199 A38 1.95858 0.00042 0.00000 -0.07819 -0.07767 1.88091 A39 1.93201 -0.00039 0.00000 0.00069 0.00125 1.93326 A40 1.90012 -0.00069 0.00000 -0.01146 -0.01116 1.88897 A41 1.97290 0.00048 0.00000 0.00500 0.00344 1.97634 A42 1.86513 0.00010 0.00000 -0.00467 -0.00493 1.86020 A43 1.93370 0.00019 0.00000 0.00433 0.00477 1.93847 A44 1.85487 0.00030 0.00000 0.00529 0.00580 1.86067 A45 1.79457 -0.00116 0.00000 -0.04545 -0.04668 1.74789 A46 1.66441 0.00035 0.00000 -0.00305 -0.00287 1.66154 A47 1.61910 0.00058 0.00000 0.01907 0.01995 1.63904 A48 2.03500 0.00020 0.00000 0.00283 0.00303 2.03804 A49 2.06078 -0.00012 0.00000 0.01580 0.01550 2.07628 A50 2.11244 0.00000 0.00000 -0.00727 -0.00749 2.10495 A51 2.05331 -0.00005 0.00000 0.00832 0.00782 2.06112 A52 2.10316 0.00007 0.00000 -0.00482 -0.00454 2.09861 A53 2.11091 0.00009 0.00000 -0.00295 -0.00274 2.10817 D1 0.07706 0.00003 0.00000 0.05625 0.05617 0.13323 D2 2.70388 0.00051 0.00000 0.08977 0.09002 2.79389 D3 -1.71740 0.00044 0.00000 0.07692 0.07660 -1.64080 D4 -2.57885 -0.00025 0.00000 0.00166 0.00143 -2.57743 D5 0.04797 0.00022 0.00000 0.03518 0.03527 0.08324 D6 1.90988 0.00016 0.00000 0.02232 0.02185 1.93173 D7 1.87094 -0.00019 0.00000 0.03213 0.03212 1.90306 D8 -1.78542 0.00029 0.00000 0.06564 0.06596 -1.71946 D9 0.07649 0.00022 0.00000 0.05279 0.05255 0.12904 D10 -2.74954 0.00000 0.00000 -0.06123 -0.06154 -2.81108 D11 0.37546 0.00003 0.00000 -0.05448 -0.05449 0.32098 D12 2.14537 0.00015 0.00000 -0.04551 -0.04583 2.09955 D13 -0.06029 0.00024 0.00000 -0.01070 -0.01070 -0.07099 D14 3.06471 0.00026 0.00000 -0.00395 -0.00365 3.06107 D15 -1.44856 0.00039 0.00000 0.00502 0.00501 -1.44355 D16 1.85032 0.00073 0.00000 -0.01465 -0.01531 1.83501 D17 -1.30786 0.00075 0.00000 -0.00790 -0.00825 -1.31612 D18 1.12905 0.00016 0.00000 -0.04369 -0.04385 1.08520 D19 -0.97960 0.00010 0.00000 -0.04820 -0.04851 -1.02810 D20 -3.03319 -0.00001 0.00000 -0.04848 -0.04862 -3.08180 D21 -1.10831 0.00045 0.00000 -0.04582 -0.04599 -1.15430 D22 3.06623 0.00039 0.00000 -0.05033 -0.05065 3.01557 D23 1.01264 0.00028 0.00000 -0.05061 -0.05076 0.96187 D24 -3.03869 -0.00017 0.00000 -0.04147 -0.04070 -3.07939 D25 1.13585 -0.00023 0.00000 -0.04599 -0.04536 1.09049 D26 -0.91774 -0.00034 0.00000 -0.04627 -0.04547 -0.96321 D27 -0.02100 -0.00053 0.00000 -0.04850 -0.04838 -0.06937 D28 3.06960 0.00070 0.00000 0.02247 0.02207 3.09167 D29 2.64077 -0.00017 0.00000 -0.01600 -0.01550 2.62527 D30 -0.55182 0.00106 0.00000 0.05497 0.05495 -0.49687 D31 -1.99742 0.00005 0.00000 -0.03109 -0.02995 -2.02737 D32 1.09318 0.00128 0.00000 0.03987 0.04050 1.13368 D33 -1.10964 -0.00016 0.00000 -0.06976 -0.06872 -1.17836 D34 3.09919 -0.00022 0.00000 -0.06122 -0.06098 3.03821 D35 0.97808 -0.00033 0.00000 -0.05619 -0.05591 0.92217 D36 2.94191 0.00027 0.00000 -0.07197 -0.07130 2.87062 D37 0.86755 0.00022 0.00000 -0.06342 -0.06355 0.80400 D38 -1.25355 0.00011 0.00000 -0.05839 -0.05848 -1.31204 D39 0.83782 0.00042 0.00000 -0.07551 -0.07456 0.76326 D40 -1.23654 0.00036 0.00000 -0.06697 -0.06681 -1.30336 D41 2.92554 0.00025 0.00000 -0.06194 -0.06175 2.86379 D42 0.04685 -0.00055 0.00000 -0.01961 -0.01977 0.02708 D43 -3.08167 -0.00056 0.00000 -0.02491 -0.02532 -3.10699 D44 1.56958 -0.00062 0.00000 -0.00782 -0.00881 1.56077 D45 -0.09574 -0.00048 0.00000 0.02782 0.02733 -0.06842 D46 -2.00620 0.00096 0.00000 0.04047 0.03980 -1.96641 D47 2.26880 -0.00028 0.00000 0.03268 0.03220 2.30101 D48 -0.01668 0.00064 0.00000 0.04134 0.04139 0.02471 D49 -3.11803 -0.00032 0.00000 -0.01454 -0.01425 -3.13228 D50 -1.75124 -0.00066 0.00000 0.01612 0.01530 -1.73594 D51 -0.02558 -0.00005 0.00000 -0.01126 -0.01109 -0.03667 D52 2.74368 0.00018 0.00000 0.00919 0.00966 2.75334 D53 1.20487 -0.00036 0.00000 0.01204 0.01136 1.21622 D54 2.93053 0.00024 0.00000 -0.01534 -0.01503 2.91550 D55 -0.58339 0.00048 0.00000 0.00511 0.00572 -0.57768 D56 2.97841 0.00044 0.00000 -0.02129 -0.02141 2.95700 D57 0.02512 -0.00024 0.00000 -0.02425 -0.02431 0.00081 D58 0.02186 0.00013 0.00000 -0.01752 -0.01778 0.00407 D59 -2.93143 -0.00055 0.00000 -0.02048 -0.02069 -2.95212 D60 0.88160 0.00053 0.00000 0.10257 0.10390 0.98550 D61 2.89536 0.00046 0.00000 0.09293 0.09354 2.98890 D62 -1.26378 -0.00032 0.00000 0.06424 0.06451 -1.19927 D63 2.58971 0.00020 0.00000 0.09188 0.09280 2.68251 D64 -1.67973 0.00013 0.00000 0.08225 0.08245 -1.59728 D65 0.44432 -0.00065 0.00000 0.05356 0.05342 0.49774 D66 -0.90787 0.00039 0.00000 0.11302 0.11406 -0.79381 D67 1.10588 0.00032 0.00000 0.10338 0.10371 1.20959 D68 -3.05325 -0.00046 0.00000 0.07469 0.07468 -2.97858 D69 -0.59403 0.00005 0.00000 -0.06259 -0.06074 -0.65477 D70 -2.63276 -0.00004 0.00000 -0.04952 -0.04790 -2.68066 D71 1.58632 0.00064 0.00000 -0.03208 -0.03094 1.55539 D72 2.37102 0.00011 0.00000 -0.08207 -0.08244 2.28858 D73 -1.86691 -0.00041 0.00000 -0.09422 -0.09433 -1.96124 D74 0.19001 -0.00020 0.00000 -0.09215 -0.09240 0.09761 D75 0.22457 -0.00067 0.00000 -0.11364 -0.11347 0.11109 D76 2.26982 -0.00119 0.00000 -0.12579 -0.12536 2.14445 D77 -1.95644 -0.00098 0.00000 -0.12372 -0.12344 -2.07988 D78 -1.80072 -0.00028 0.00000 -0.10577 -0.10582 -1.90654 D79 0.24453 -0.00080 0.00000 -0.11792 -0.11771 0.12683 D80 2.30146 -0.00059 0.00000 -0.11585 -0.11578 2.18568 D81 1.01417 0.00087 0.00000 0.08727 0.08729 1.10146 D82 2.80797 0.00068 0.00000 0.05900 0.05891 2.86688 D83 -0.73508 0.00089 0.00000 0.08610 0.08656 -0.64852 D84 -1.16593 0.00087 0.00000 0.07916 0.07921 -1.08671 D85 0.62787 0.00069 0.00000 0.05089 0.05083 0.67870 D86 -2.91517 0.00090 0.00000 0.07799 0.07848 -2.83669 D87 3.09738 0.00049 0.00000 0.07951 0.07934 -3.10647 D88 -1.39201 0.00031 0.00000 0.05124 0.05095 -1.34105 D89 1.34813 0.00052 0.00000 0.07834 0.07860 1.42673 D90 -1.20505 -0.00010 0.00000 0.01239 0.01285 -1.19219 D91 1.74736 0.00058 0.00000 0.01516 0.01558 1.76294 D92 0.64702 -0.00113 0.00000 -0.02587 -0.02641 0.62061 D93 -2.68376 -0.00045 0.00000 -0.02310 -0.02369 -2.70744 D94 -2.91458 -0.00087 0.00000 0.00523 0.00511 -2.90947 D95 0.03782 -0.00019 0.00000 0.00799 0.00784 0.04566 Item Value Threshold Converged? Maximum Force 0.006361 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.205484 0.001800 NO RMS Displacement 0.042977 0.001200 NO Predicted change in Energy=-1.590776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119443 -0.752236 2.775759 2 1 0 -1.020144 -1.361148 2.881650 3 6 0 -0.046811 0.658859 2.769420 4 1 0 -0.863932 1.352908 2.985125 5 6 0 1.214523 -1.260623 3.217199 6 6 0 1.368436 1.023197 3.093524 7 8 0 2.089867 -0.159366 3.376596 8 8 0 1.991248 2.072695 3.177026 9 8 0 1.680775 -2.364274 3.464197 10 6 0 -1.202601 -0.776708 0.377179 11 1 0 -2.121220 -1.377867 0.322600 12 6 0 0.021267 -1.375028 0.653199 13 1 0 0.087942 -2.456453 0.856110 14 6 0 1.295568 -0.709658 0.256060 15 1 0 2.133177 -1.038772 0.932798 16 1 0 1.570611 -1.081675 -0.771214 17 6 0 1.199222 0.808094 0.207456 18 1 0 2.053456 1.279257 0.763346 19 1 0 1.296566 1.133731 -0.868640 20 6 0 -0.111921 1.331117 0.694752 21 1 0 -0.158213 2.404746 0.939074 22 6 0 -1.273750 0.619571 0.400694 23 1 0 -2.249367 1.124901 0.365488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092359 0.000000 3 C 1.412977 2.245083 0.000000 4 H 2.242706 2.720516 1.093581 0.000000 5 C 1.494253 2.261953 2.340060 3.347294 0.000000 6 C 2.338145 3.381613 1.496901 2.259188 2.292339 7 O 2.365069 3.370670 2.367181 3.341430 1.415769 8 O 3.549122 4.576789 2.513714 2.950758 3.422853 9 O 2.512647 2.939487 3.550577 4.530175 1.223293 10 C 2.631922 2.578224 3.019854 3.383983 3.760635 11 H 3.227462 2.785927 3.799783 4.015836 4.418102 12 C 2.216512 2.459822 2.935936 3.696361 2.830378 13 H 2.575347 2.555457 3.658425 4.466542 2.876444 14 C 2.890147 3.560994 3.160980 4.045418 3.013050 15 H 2.924535 3.720939 3.317752 4.349120 2.472171 16 H 3.942819 4.487040 4.263988 5.095515 4.008273 17 C 3.281720 4.096646 2.852811 3.502695 3.652174 18 H 3.591415 4.572304 2.969907 3.667817 3.629902 19 H 4.340921 5.065199 3.907128 4.423493 4.736427 20 C 2.944657 3.585482 2.181838 2.410768 3.852182 21 H 3.652596 4.324175 2.531936 2.406393 4.528707 22 C 2.975771 3.184762 2.667918 2.717538 4.202301 23 H 3.724195 3.744663 3.293529 2.972190 5.081487 6 7 8 9 10 6 C 0.000000 7 O 1.413876 0.000000 8 O 1.223238 2.243134 0.000000 9 O 3.421975 2.244249 4.457079 0.000000 10 C 4.150713 4.496439 5.114578 4.512638 0.000000 11 H 5.061702 5.342742 6.080009 5.029691 1.099196 12 C 3.677164 3.629577 4.705031 3.410906 1.389973 13 H 4.330548 3.954385 5.433452 3.057405 2.171732 14 C 3.325552 3.266723 4.093592 3.630190 2.502002 15 H 3.083064 2.597572 3.839001 2.893027 3.391873 16 H 4.405401 4.280725 5.071053 4.426725 3.017037 17 C 2.899015 3.431133 3.323381 4.571889 2.882561 18 H 2.442242 2.983293 2.541508 4.550693 3.870145 19 H 3.964357 4.508154 4.210896 5.581857 3.383441 20 C 2.835556 3.776466 3.336905 4.953735 2.394443 21 H 2.980100 4.191664 3.120716 5.701024 3.395309 22 C 3.794127 4.558142 4.525461 5.197845 1.398288 23 H 4.532221 5.435537 5.175507 6.101012 2.170707 11 12 13 14 15 11 H 0.000000 12 C 2.167845 0.000000 13 H 2.515626 1.102315 0.000000 14 C 3.482150 1.491402 2.206742 0.000000 15 H 4.311290 2.156712 2.489716 1.126001 0.000000 16 H 3.861835 2.124965 2.595477 1.126649 1.794986 17 C 3.977062 2.520374 3.508983 1.521583 2.193013 18 H 4.968147 3.344720 4.222248 2.188039 2.325581 19 H 4.405501 3.199414 4.162325 2.159406 2.943614 20 C 3.393283 2.709738 3.796269 2.517585 3.273149 21 H 4.305996 3.794816 4.868134 3.504212 4.136221 22 C 2.171189 2.391495 3.394633 2.896405 3.826276 23 H 2.506413 3.389424 4.304627 3.993011 4.920367 16 17 18 19 20 16 H 0.000000 17 C 2.160313 0.000000 18 H 2.856924 1.122819 0.000000 19 H 2.234416 1.128494 1.804838 0.000000 20 C 3.286568 1.493354 2.167084 2.113526 0.000000 21 H 4.250770 2.219728 2.487788 2.645693 1.102051 22 C 3.515394 2.487665 3.411306 2.912404 1.393777 23 H 4.555579 3.466714 4.323934 3.754569 2.172467 21 22 23 21 H 0.000000 22 C 2.172816 0.000000 23 H 2.517922 1.099284 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 -0.369698 -0.773304 -1.075050 2 1 0 -0.001726 -1.509883 -1.792891 3 6 0 -0.253365 0.631794 -1.168157 4 1 0 0.118868 1.197894 -2.026583 5 6 0 -1.551969 -1.061553 -0.207906 6 6 0 -1.292865 1.215432 -0.262884 7 8 0 -2.066627 0.163862 0.279831 8 8 0 -1.605978 2.349371 0.072460 9 8 0 -2.140714 -2.074959 0.142567 10 6 0 2.194252 -1.019484 -0.534149 11 1 0 2.703300 -1.754931 -1.173071 12 6 0 1.199656 -1.417301 0.351598 13 1 0 0.879589 -2.470778 0.404909 14 6 0 0.857973 -0.574800 1.533852 15 1 0 -0.208882 -0.756127 1.845009 16 1 0 1.490429 -0.924647 2.398111 17 6 0 1.117601 0.908886 1.318246 18 1 0 0.225810 1.517915 1.625681 19 1 0 1.967820 1.220046 1.991897 20 6 0 1.536515 1.237024 -0.077083 21 1 0 1.481956 2.296479 -0.375574 22 6 0 2.367781 0.349735 -0.758501 23 1 0 3.014101 0.699259 -1.576137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2124555 0.8783015 0.6748450 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 469.9272450812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.011603 0.003072 0.001871 Ang= 1.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.491406144470E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-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 0.007254978 0.011451156 0.005979486 2 1 0.001235166 0.000849916 0.000956006 3 6 0.005470248 -0.012166983 0.003580174 4 1 0.000868683 -0.000895285 -0.001455245 5 6 -0.000347788 0.002770214 -0.002858465 6 6 -0.002621030 -0.002522816 0.004595217 7 8 -0.004474060 -0.000161034 -0.001957171 8 8 -0.003311511 -0.006957339 -0.000362496 9 8 -0.002892964 0.008111256 -0.002037521 10 6 0.003744903 -0.004980981 0.000907020 11 1 -0.000369193 -0.000085733 -0.000495979 12 6 -0.000076746 -0.001090180 -0.004332441 13 1 -0.000203596 0.000037577 -0.000775351 14 6 -0.000930539 -0.002036113 0.001346729 15 1 -0.001512406 0.001694756 0.000472904 16 1 -0.000819596 -0.000961604 0.000151250 17 6 -0.003516588 0.000934226 -0.000283455 18 1 -0.000697330 -0.000573132 0.000471673 19 1 0.000573936 0.001039882 0.001148137 20 6 -0.001486812 -0.001526347 -0.006301392 21 1 0.000883851 -0.000083426 -0.001866322 22 6 0.003368384 0.007105160 0.003148934 23 1 -0.000139988 0.000046828 -0.000031692 ------------------------------------------------------------------- Cartesian Forces: Max 0.012166983 RMS 0.003491172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011972458 RMS 0.002010161 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 --- -0.04708 0.00123 0.01023 0.01072 0.01802 Eigenvalues --- 0.01925 0.02068 0.02172 0.02252 0.02819 Eigenvalues --- 0.03117 0.03170 0.03526 0.03586 0.03833 Eigenvalues --- 0.04447 0.04653 0.05043 0.05343 0.05875 Eigenvalues --- 0.06431 0.07116 0.07341 0.07529 0.07929 Eigenvalues --- 0.08346 0.08586 0.08843 0.09895 0.10267 Eigenvalues --- 0.11518 0.11860 0.12843 0.14076 0.15602 Eigenvalues --- 0.15801 0.17657 0.18876 0.19364 0.24781 Eigenvalues --- 0.25003 0.26739 0.27776 0.30203 0.30465 Eigenvalues --- 0.31309 0.31366 0.31459 0.32267 0.32682 Eigenvalues --- 0.32735 0.33056 0.33108 0.33489 0.34079 Eigenvalues --- 0.34102 0.37084 0.39776 0.43055 0.44172 Eigenvalues --- 0.46822 0.96197 0.969171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 R10 D2 D10 1 0.48726 0.45812 0.19911 0.19868 -0.16132 D11 D52 R2 D3 D12 1 -0.15264 0.13985 -0.13859 0.13713 -0.13206 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01099 -0.01233 0.00650 -0.04708 2 R2 0.05900 -0.13859 0.00049 0.00123 3 R3 -0.00607 -0.02309 0.00084 0.01023 4 R4 -0.23991 0.48726 -0.00003 0.01072 5 R5 0.01084 -0.01265 0.00075 0.01802 6 R6 0.00043 -0.02438 -0.00012 0.01925 7 R7 -0.25712 0.45812 -0.00024 0.02068 8 R8 -0.00135 -0.01982 -0.00115 0.02172 9 R9 0.00043 -0.01237 -0.00158 0.02252 10 R10 0.37326 0.19911 -0.00056 0.02819 11 R11 -0.00647 -0.02286 -0.00081 0.03117 12 R12 0.00045 -0.01200 0.00166 0.03170 13 R13 -0.00236 -0.00369 0.00125 0.03526 14 R14 0.05395 -0.10944 -0.00001 0.03586 15 R15 -0.03257 0.05915 0.00022 0.03833 16 R16 0.00634 -0.00538 -0.00033 0.04447 17 R17 0.02500 -0.02374 -0.00105 0.04653 18 R18 0.01166 -0.00415 -0.00051 0.05043 19 R19 -0.00195 -0.00114 0.00335 0.05343 20 R20 0.00817 -0.02580 -0.00231 0.05875 21 R21 -0.00094 -0.00834 0.00043 0.06431 22 R22 -0.00284 0.00614 0.00049 0.07116 23 R23 0.02131 -0.02459 -0.00078 0.07341 24 R24 0.00637 -0.00735 0.00001 0.07529 25 R25 0.05329 -0.10442 0.00278 0.07929 26 R26 -0.00237 -0.00277 -0.00110 0.08346 27 A1 -0.04970 0.04063 0.00047 0.08586 28 A2 -0.01766 0.00921 0.00093 0.08843 29 A3 0.11873 -0.08269 0.00072 0.09895 30 A4 -0.00959 0.01400 0.00184 0.10267 31 A5 0.00099 -0.01948 0.00103 0.11518 32 A6 0.05012 -0.04097 0.00343 0.11860 33 A7 -0.05206 0.04406 -0.00015 0.12843 34 A8 -0.00829 0.01440 -0.00101 0.14076 35 A9 0.00408 -0.01220 0.00006 0.15602 36 A10 -0.02439 0.01839 -0.00008 0.15801 37 A11 0.11187 -0.08767 -0.00038 0.17657 38 A12 0.05266 -0.05555 0.00072 0.18876 39 A13 0.00567 -0.00476 -0.00107 0.19364 40 A14 0.00007 0.00750 -0.00126 0.24781 41 A15 -0.03774 0.01200 -0.00088 0.25003 42 A16 -0.00573 -0.00268 -0.00299 0.26739 43 A17 0.06068 -0.03173 0.00261 0.27776 44 A18 -0.00916 0.00451 -0.00252 0.30203 45 A19 0.00342 -0.00513 -0.00735 0.30465 46 A20 -0.00234 0.00404 -0.00095 0.31309 47 A21 -0.00107 0.00076 -0.00049 0.31366 48 A22 0.00930 -0.02242 -0.00026 0.31459 49 A23 -0.00565 0.00953 -0.00235 0.32267 50 A24 0.02692 -0.02569 0.00016 0.32682 51 A25 -0.01858 0.01375 -0.00083 0.32735 52 A26 0.05973 -0.05575 0.00004 0.33056 53 A27 0.01234 -0.04497 -0.00141 0.33108 54 A28 0.09095 -0.03782 -0.00370 0.33489 55 A29 -0.01023 0.02028 0.00021 0.34079 56 A30 -0.04588 0.02797 0.00041 0.34102 57 A31 0.00051 -0.00077 0.00109 0.37084 58 A32 0.00267 -0.01044 -0.00269 0.39776 59 A33 0.00589 -0.00613 -0.00402 0.43055 60 A34 -0.02350 0.01533 0.00252 0.44172 61 A35 -0.00429 0.00063 -0.01772 0.46822 62 A36 0.01732 0.02629 -0.00047 0.96197 63 A37 0.00291 -0.02826 -0.01242 0.96917 64 A38 -0.12252 0.04600 0.000001000.00000 65 A39 0.00473 0.02019 0.000001000.00000 66 A40 0.00119 -0.02705 0.000001000.00000 67 A41 -0.01046 0.01198 0.000001000.00000 68 A42 0.00377 -0.00759 0.000001000.00000 69 A43 -0.00301 0.01884 0.000001000.00000 70 A44 0.00477 -0.02094 0.000001000.00000 71 A45 0.06044 -0.03078 0.000001000.00000 72 A46 0.02045 -0.06131 0.000001000.00000 73 A47 0.07142 -0.03528 0.000001000.00000 74 A48 -0.00071 0.02314 0.000001000.00000 75 A49 -0.04461 0.01948 0.000001000.00000 76 A50 -0.01243 0.00541 0.000001000.00000 77 A51 -0.01887 0.01668 0.000001000.00000 78 A52 0.02708 -0.03011 0.000001000.00000 79 A53 -0.00586 0.00966 0.000001000.00000 80 D1 -0.00958 0.03144 0.000001000.00000 81 D2 -0.19459 0.19868 0.000001000.00000 82 D3 -0.13701 0.13713 0.000001000.00000 83 D4 0.17907 -0.12399 0.000001000.00000 84 D5 -0.00593 0.04324 0.000001000.00000 85 D6 0.05164 -0.01831 0.000001000.00000 86 D7 0.12664 -0.07620 0.000001000.00000 87 D8 -0.05837 0.09103 0.000001000.00000 88 D9 -0.00079 0.02948 0.000001000.00000 89 D10 0.19083 -0.16132 0.000001000.00000 90 D11 0.19164 -0.15264 0.000001000.00000 91 D12 0.13976 -0.13206 0.000001000.00000 92 D13 0.00535 -0.00722 0.000001000.00000 93 D14 0.00616 0.00146 0.000001000.00000 94 D15 -0.04573 0.02204 0.000001000.00000 95 D16 0.02274 -0.03999 0.000001000.00000 96 D17 0.02355 -0.03132 0.000001000.00000 97 D18 -0.00189 -0.03258 0.000001000.00000 98 D19 -0.00026 -0.04232 0.000001000.00000 99 D20 -0.02365 -0.02143 0.000001000.00000 100 D21 0.00873 -0.04242 0.000001000.00000 101 D22 0.01036 -0.05216 0.000001000.00000 102 D23 -0.01303 -0.03127 0.000001000.00000 103 D24 0.00112 -0.03820 0.000001000.00000 104 D25 0.00275 -0.04794 0.000001000.00000 105 D26 -0.02064 -0.02705 0.000001000.00000 106 D27 0.00449 -0.06590 0.000001000.00000 107 D28 0.00397 -0.04278 0.000001000.00000 108 D29 -0.17698 0.09812 0.000001000.00000 109 D30 -0.17750 0.12124 0.000001000.00000 110 D31 -0.01822 -0.03505 0.000001000.00000 111 D32 -0.01873 -0.01193 0.000001000.00000 112 D33 0.01436 -0.04116 0.000001000.00000 113 D34 -0.00218 -0.04346 0.000001000.00000 114 D35 -0.00291 -0.03544 0.000001000.00000 115 D36 0.02567 -0.05158 0.000001000.00000 116 D37 0.00913 -0.05388 0.000001000.00000 117 D38 0.00840 -0.04586 0.000001000.00000 118 D39 0.02827 -0.05201 0.000001000.00000 119 D40 0.01173 -0.05431 0.000001000.00000 120 D41 0.01100 -0.04629 0.000001000.00000 121 D42 -0.00188 -0.03552 0.000001000.00000 122 D43 -0.00254 -0.04243 0.000001000.00000 123 D44 -0.02272 -0.03257 0.000001000.00000 124 D45 0.07220 -0.02731 0.000001000.00000 125 D46 0.06112 -0.02124 0.000001000.00000 126 D47 0.06274 -0.01634 0.000001000.00000 127 D48 -0.00054 0.06028 0.000001000.00000 128 D49 -0.00016 0.04204 0.000001000.00000 129 D50 -0.04477 0.06589 0.000001000.00000 130 D51 0.00472 -0.01840 0.000001000.00000 131 D52 -0.18066 0.13985 0.000001000.00000 132 D53 -0.02586 0.04877 0.000001000.00000 133 D54 0.02364 -0.03553 0.000001000.00000 134 D55 -0.16174 0.12273 0.000001000.00000 135 D56 -0.00363 -0.03099 0.000001000.00000 136 D57 -0.01703 -0.00953 0.000001000.00000 137 D58 -0.01883 -0.01788 0.000001000.00000 138 D59 -0.03223 0.00358 0.000001000.00000 139 D60 0.08838 -0.00138 0.000001000.00000 140 D61 0.08793 -0.00946 0.000001000.00000 141 D62 0.08105 -0.03962 0.000001000.00000 142 D63 0.20352 -0.08371 0.000001000.00000 143 D64 0.20308 -0.09179 0.000001000.00000 144 D65 0.19619 -0.12195 0.000001000.00000 145 D66 0.02554 0.07068 0.000001000.00000 146 D67 0.02509 0.06260 0.000001000.00000 147 D68 0.01821 0.03243 0.000001000.00000 148 D69 -0.01030 -0.04741 0.000001000.00000 149 D70 -0.01618 -0.03542 0.000001000.00000 150 D71 -0.02605 -0.01572 0.000001000.00000 151 D72 -0.07090 0.07746 0.000001000.00000 152 D73 -0.06301 0.06365 0.000001000.00000 153 D74 -0.06258 0.02694 0.000001000.00000 154 D75 -0.07018 0.05867 0.000001000.00000 155 D76 -0.06230 0.04486 0.000001000.00000 156 D77 -0.06186 0.00815 0.000001000.00000 157 D78 -0.07628 0.05989 0.000001000.00000 158 D79 -0.06840 0.04608 0.000001000.00000 159 D80 -0.06796 0.00937 0.000001000.00000 160 D81 0.00570 0.01771 0.000001000.00000 161 D82 0.06233 -0.06349 0.000001000.00000 162 D83 -0.10175 0.07206 0.000001000.00000 163 D84 0.00991 -0.03368 0.000001000.00000 164 D85 0.06654 -0.11488 0.000001000.00000 165 D86 -0.09754 0.02067 0.000001000.00000 166 D87 0.00425 -0.02242 0.000001000.00000 167 D88 0.06088 -0.10362 0.000001000.00000 168 D89 -0.10319 0.03193 0.000001000.00000 169 D90 0.04742 -0.02735 0.000001000.00000 170 D91 0.06454 -0.05334 0.000001000.00000 171 D92 0.15031 -0.07978 0.000001000.00000 172 D93 0.16742 -0.10576 0.000001000.00000 173 D94 -0.01803 0.06513 0.000001000.00000 174 D95 -0.00092 0.03915 0.000001000.00000 RFO step: Lambda0=8.820499121D-04 Lambda=-2.31233329D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01972919 RMS(Int)= 0.00031998 Iteration 2 RMS(Cart)= 0.00035032 RMS(Int)= 0.00011261 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06426 -0.00140 0.00000 -0.00238 -0.00238 2.06188 R2 2.67014 -0.01197 0.00000 -0.00949 -0.00964 2.66050 R3 2.82373 -0.00743 0.00000 -0.01884 -0.01887 2.80486 R4 4.18860 0.00354 0.00000 -0.03267 -0.03275 4.15585 R5 2.06657 -0.00150 0.00000 -0.00207 -0.00207 2.06450 R6 2.82873 -0.00715 0.00000 -0.01352 -0.01361 2.81512 R7 4.12308 0.00493 0.00000 -0.01869 -0.01868 4.10439 R8 2.67542 -0.00779 0.00000 -0.01202 -0.01187 2.66354 R9 2.31169 -0.00883 0.00000 -0.00711 -0.00711 2.30458 R10 4.67173 -0.00087 0.00000 -0.00441 -0.00436 4.66737 R11 2.67184 -0.00766 0.00000 -0.00993 -0.00983 2.66201 R12 2.31159 -0.00768 0.00000 -0.00545 -0.00545 2.30613 R13 2.07718 0.00038 0.00000 0.00265 0.00265 2.07983 R14 2.62667 -0.00335 0.00000 0.01148 0.01148 2.63815 R15 2.64238 0.00381 0.00000 0.00768 0.00776 2.65014 R16 2.08307 -0.00019 0.00000 0.00083 0.00083 2.08390 R17 2.81834 -0.00320 0.00000 -0.00454 -0.00460 2.81374 R18 2.12783 -0.00195 0.00000 -0.00513 -0.00509 2.12275 R19 2.12906 -0.00002 0.00000 -0.00047 -0.00047 2.12859 R20 2.87538 0.00015 0.00000 0.00765 0.00757 2.88294 R21 2.12182 -0.00054 0.00000 0.00055 0.00055 2.12238 R22 2.13254 -0.00075 0.00000 -0.00311 -0.00311 2.12943 R23 2.82203 -0.00388 0.00000 -0.00965 -0.00964 2.81239 R24 2.08258 -0.00053 0.00000 0.00019 0.00019 2.08277 R25 2.63386 -0.00530 0.00000 0.00617 0.00625 2.64011 R26 2.07735 0.00015 0.00000 0.00188 0.00188 2.07922 A1 2.21368 -0.00010 0.00000 -0.00547 -0.00547 2.20820 A2 2.11508 -0.00021 0.00000 -0.00188 -0.00179 2.11329 A3 1.55934 -0.00040 0.00000 0.01189 0.01188 1.57123 A4 1.87047 0.00029 0.00000 0.00189 0.00170 1.87217 A5 1.84735 0.00081 0.00000 0.00661 0.00662 1.85397 A6 1.70180 -0.00038 0.00000 -0.00782 -0.00773 1.69407 A7 2.20746 0.00026 0.00000 -0.00651 -0.00665 2.20082 A8 1.86575 -0.00052 0.00000 -0.00321 -0.00378 1.86198 A9 1.88645 0.00110 0.00000 0.00196 0.00196 1.88841 A10 2.10512 -0.00021 0.00000 -0.00946 -0.00969 2.09543 A11 1.54050 -0.00084 0.00000 0.00947 0.00959 1.55009 A12 1.73058 0.00086 0.00000 0.02911 0.02924 1.75982 A13 1.89713 0.00146 0.00000 0.00559 0.00532 1.90245 A14 2.35585 0.00002 0.00000 -0.00176 -0.00169 2.35416 A15 1.59902 0.00081 0.00000 0.01033 0.01026 1.60928 A16 2.03017 -0.00148 0.00000 -0.00392 -0.00377 2.02640 A17 1.37401 0.00120 0.00000 0.01262 0.01264 1.38665 A18 1.69704 -0.00101 0.00000 -0.00990 -0.00987 1.68717 A19 1.89884 0.00182 0.00000 0.00703 0.00635 1.90519 A20 2.35319 -0.00006 0.00000 -0.00024 -0.00014 2.35305 A21 2.03101 -0.00174 0.00000 -0.00627 -0.00618 2.02484 A22 1.88870 -0.00292 0.00000 -0.00713 -0.00755 1.88115 A23 2.10632 0.00034 0.00000 -0.00027 -0.00023 2.10609 A24 2.09952 -0.00003 0.00000 0.00389 0.00394 2.10346 A25 2.06156 -0.00035 0.00000 -0.00262 -0.00273 2.05883 A26 1.58411 -0.00013 0.00000 0.00611 0.00616 1.59027 A27 1.67420 0.00069 0.00000 0.00808 0.00806 1.68226 A28 1.75573 -0.00076 0.00000 0.00884 0.00884 1.76457 A29 2.10844 -0.00006 0.00000 0.00143 0.00137 2.10980 A30 2.10297 -0.00023 0.00000 -0.01090 -0.01103 2.09194 A31 2.02085 0.00035 0.00000 0.00167 0.00156 2.02242 A32 1.92320 -0.00002 0.00000 0.00173 0.00180 1.92500 A33 1.87976 -0.00075 0.00000 -0.00582 -0.00582 1.87394 A34 1.98168 0.00033 0.00000 0.00345 0.00328 1.98496 A35 1.84407 0.00038 0.00000 0.00535 0.00542 1.84949 A36 1.93676 -0.00064 0.00000 -0.01697 -0.01704 1.91972 A37 1.89199 0.00072 0.00000 0.01306 0.01315 1.90514 A38 1.88091 -0.00023 0.00000 -0.01555 -0.01553 1.86538 A39 1.93326 -0.00039 0.00000 -0.00551 -0.00559 1.92767 A40 1.88897 0.00096 0.00000 0.01670 0.01677 1.90573 A41 1.97634 -0.00004 0.00000 -0.00021 -0.00037 1.97598 A42 1.86020 -0.00015 0.00000 -0.00535 -0.00533 1.85487 A43 1.93847 -0.00004 0.00000 -0.00925 -0.00922 1.92926 A44 1.86067 -0.00031 0.00000 0.00459 0.00449 1.86516 A45 1.74789 -0.00055 0.00000 -0.00251 -0.00253 1.74536 A46 1.66154 0.00125 0.00000 0.02055 0.02063 1.68216 A47 1.63904 -0.00068 0.00000 0.00334 0.00334 1.64238 A48 2.03804 -0.00066 0.00000 -0.00661 -0.00670 2.03134 A49 2.07628 0.00083 0.00000 0.00096 0.00090 2.07717 A50 2.10495 -0.00018 0.00000 -0.00244 -0.00255 2.10239 A51 2.06112 -0.00037 0.00000 -0.00160 -0.00163 2.05949 A52 2.09861 0.00013 0.00000 0.00414 0.00416 2.10277 A53 2.10817 0.00027 0.00000 -0.00202 -0.00200 2.10617 D1 0.13323 -0.00037 0.00000 -0.01544 -0.01539 0.11784 D2 2.79389 -0.00148 0.00000 -0.05882 -0.05877 2.73512 D3 -1.64080 -0.00028 0.00000 -0.02654 -0.02653 -1.66732 D4 -2.57743 -0.00028 0.00000 -0.00212 -0.00207 -2.57950 D5 0.08324 -0.00139 0.00000 -0.04550 -0.04545 0.03779 D6 1.93173 -0.00019 0.00000 -0.01321 -0.01320 1.91853 D7 1.90306 -0.00027 0.00000 0.00332 0.00334 1.90640 D8 -1.71946 -0.00138 0.00000 -0.04006 -0.04004 -1.75950 D9 0.12904 -0.00018 0.00000 -0.00777 -0.00780 0.12124 D10 -2.81108 0.00079 0.00000 0.02653 0.02662 -2.78446 D11 0.32098 -0.00008 0.00000 0.01392 0.01395 0.33493 D12 2.09955 -0.00070 0.00000 0.00991 0.00992 2.10947 D13 -0.07099 0.00073 0.00000 0.01296 0.01300 -0.05799 D14 3.06107 -0.00014 0.00000 0.00035 0.00034 3.06140 D15 -1.44355 -0.00076 0.00000 -0.00366 -0.00369 -1.44725 D16 1.83501 0.00153 0.00000 0.01762 0.01765 1.85265 D17 -1.31612 0.00066 0.00000 0.00501 0.00498 -1.31114 D18 1.08520 -0.00002 0.00000 0.00770 0.00778 1.09299 D19 -1.02810 0.00000 0.00000 0.00484 0.00489 -1.02321 D20 -3.08180 -0.00039 0.00000 -0.00095 -0.00092 -3.08272 D21 -1.15430 0.00006 0.00000 0.00793 0.00785 -1.14645 D22 3.01557 0.00008 0.00000 0.00507 0.00495 3.02053 D23 0.96187 -0.00031 0.00000 -0.00072 -0.00085 0.96102 D24 -3.07939 -0.00032 0.00000 0.00703 0.00716 -3.07223 D25 1.09049 -0.00030 0.00000 0.00417 0.00427 1.09476 D26 -0.96321 -0.00068 0.00000 -0.00162 -0.00154 -0.96475 D27 -0.06937 0.00140 0.00000 0.06338 0.06348 -0.00590 D28 3.09167 0.00064 0.00000 0.02726 0.02722 3.11889 D29 2.62527 0.00053 0.00000 0.02391 0.02413 2.64940 D30 -0.49687 -0.00022 0.00000 -0.01221 -0.01213 -0.50900 D31 -2.02737 0.00002 0.00000 0.05074 0.05084 -1.97653 D32 1.13368 -0.00074 0.00000 0.01463 0.01458 1.14826 D33 -1.17836 0.00012 0.00000 0.00634 0.00637 -1.17198 D34 3.03821 0.00059 0.00000 0.00849 0.00856 3.04677 D35 0.92217 0.00070 0.00000 0.00770 0.00766 0.92983 D36 2.87062 -0.00007 0.00000 0.00921 0.00930 2.87992 D37 0.80400 0.00040 0.00000 0.01136 0.01148 0.81548 D38 -1.31204 0.00052 0.00000 0.01056 0.01058 -1.30146 D39 0.76326 0.00023 0.00000 0.01544 0.01517 0.77843 D40 -1.30336 0.00070 0.00000 0.01759 0.01736 -1.28600 D41 2.86379 0.00082 0.00000 0.01680 0.01645 2.88024 D42 0.02708 0.00009 0.00000 0.02697 0.02684 0.05392 D43 -3.10699 0.00078 0.00000 0.03691 0.03684 -3.07015 D44 1.56077 0.00107 0.00000 0.04127 0.04120 1.60197 D45 -0.06842 -0.00070 0.00000 -0.00077 -0.00071 -0.06912 D46 -1.96641 -0.00198 0.00000 -0.00391 -0.00377 -1.97017 D47 2.30101 -0.00068 0.00000 -0.00208 -0.00200 2.29901 D48 0.02471 -0.00096 0.00000 -0.05502 -0.05505 -0.03034 D49 -3.13228 -0.00034 0.00000 -0.02638 -0.02639 3.12452 D50 -1.73594 -0.00071 0.00000 -0.00994 -0.00996 -1.74591 D51 -0.03667 0.00002 0.00000 0.00331 0.00332 -0.03335 D52 2.75334 0.00030 0.00000 -0.02238 -0.02229 2.73105 D53 1.21622 -0.00090 0.00000 -0.00359 -0.00363 1.21260 D54 2.91550 -0.00018 0.00000 0.00967 0.00965 2.92515 D55 -0.57768 0.00010 0.00000 -0.01603 -0.01595 -0.59363 D56 2.95700 0.00030 0.00000 0.00153 0.00159 2.95859 D57 0.00081 0.00012 0.00000 -0.00138 -0.00137 -0.00056 D58 0.00407 0.00045 0.00000 -0.00433 -0.00427 -0.00020 D59 -2.95212 0.00027 0.00000 -0.00724 -0.00723 -2.95935 D60 0.98550 -0.00008 0.00000 0.00819 0.00813 0.99363 D61 2.98890 -0.00005 0.00000 0.01223 0.01227 3.00117 D62 -1.19927 0.00054 0.00000 0.02675 0.02682 -1.17245 D63 2.68251 -0.00076 0.00000 0.01805 0.01787 2.70038 D64 -1.59728 -0.00073 0.00000 0.02208 0.02201 -1.57526 D65 0.49774 -0.00014 0.00000 0.03661 0.03656 0.53430 D66 -0.79381 -0.00057 0.00000 -0.00630 -0.00638 -0.80018 D67 1.20959 -0.00054 0.00000 -0.00226 -0.00223 1.20736 D68 -2.97858 0.00005 0.00000 0.01226 0.01232 -2.96626 D69 -0.65477 -0.00071 0.00000 0.00317 0.00319 -0.65159 D70 -2.68066 -0.00004 0.00000 0.00623 0.00616 -2.67450 D71 1.55539 -0.00078 0.00000 -0.00365 -0.00375 1.55164 D72 2.28858 -0.00045 0.00000 -0.04963 -0.04968 2.23890 D73 -1.96124 -0.00028 0.00000 -0.04933 -0.04941 -2.01065 D74 0.09761 -0.00005 0.00000 -0.03272 -0.03275 0.06485 D75 0.11109 -0.00016 0.00000 -0.04107 -0.04112 0.06997 D76 2.14445 0.00001 0.00000 -0.04077 -0.04085 2.10360 D77 -2.07988 0.00024 0.00000 -0.02416 -0.02419 -2.10407 D78 -1.90654 -0.00069 0.00000 -0.04577 -0.04576 -1.95229 D79 0.12683 -0.00052 0.00000 -0.04548 -0.04549 0.08134 D80 2.18568 -0.00029 0.00000 -0.02886 -0.02883 2.15685 D81 1.10146 -0.00101 0.00000 0.01442 0.01430 1.11576 D82 2.86688 -0.00006 0.00000 0.03491 0.03481 2.90169 D83 -0.64852 -0.00011 0.00000 0.01171 0.01162 -0.63690 D84 -1.08671 -0.00042 0.00000 0.02935 0.02929 -1.05743 D85 0.67870 0.00053 0.00000 0.04984 0.04980 0.72850 D86 -2.83669 0.00047 0.00000 0.02664 0.02661 -2.81009 D87 -3.10647 -0.00005 0.00000 0.03788 0.03782 -3.06866 D88 -1.34105 0.00090 0.00000 0.05837 0.05833 -1.28273 D89 1.42673 0.00084 0.00000 0.03516 0.03514 1.46187 D90 -1.19219 0.00060 0.00000 0.00930 0.00930 -1.18290 D91 1.76294 0.00076 0.00000 0.01291 0.01294 1.77588 D92 0.62061 -0.00027 0.00000 0.00854 0.00851 0.62912 D93 -2.70744 -0.00010 0.00000 0.01215 0.01216 -2.69529 D94 -2.90947 -0.00042 0.00000 -0.01644 -0.01650 -2.92597 D95 0.04566 -0.00026 0.00000 -0.01284 -0.01286 0.03281 Item Value Threshold Converged? Maximum Force 0.011972 0.000450 NO RMS Force 0.002010 0.000300 NO Maximum Displacement 0.132917 0.001800 NO RMS Displacement 0.019735 0.001200 NO Predicted change in Energy=-7.608274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107595 -0.744151 2.769224 2 1 0 -1.005098 -1.350744 2.899731 3 6 0 -0.041145 0.662111 2.757657 4 1 0 -0.862560 1.347145 2.980223 5 6 0 1.223907 -1.244671 3.193061 6 6 0 1.355490 1.027301 3.125424 7 8 0 2.095207 -0.148945 3.356996 8 8 0 1.966536 2.076593 3.247362 9 8 0 1.692686 -2.344010 3.435863 10 6 0 -1.207974 -0.782127 0.383297 11 1 0 -2.127643 -1.384040 0.326474 12 6 0 0.019617 -1.382603 0.668606 13 1 0 0.086766 -2.464172 0.872982 14 6 0 1.284574 -0.721721 0.244169 15 1 0 2.133442 -1.043925 0.905557 16 1 0 1.533227 -1.102007 -0.786528 17 6 0 1.199807 0.801104 0.208971 18 1 0 2.046450 1.254751 0.791020 19 1 0 1.322311 1.154431 -0.854013 20 6 0 -0.106185 1.327261 0.691085 21 1 0 -0.148418 2.406421 0.911018 22 6 0 -1.273217 0.618701 0.394734 23 1 0 -2.244931 1.132564 0.346483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091100 0.000000 3 C 1.407878 2.236285 0.000000 4 H 2.233385 2.702850 1.092488 0.000000 5 C 1.484270 2.250724 2.329324 3.334090 0.000000 6 C 2.324981 3.358334 1.489700 2.245691 2.276784 7 O 2.356286 3.356383 2.362418 3.335960 1.409487 8 O 3.533727 4.549516 2.504267 2.933810 3.403710 9 O 2.498994 2.924390 3.535943 4.512374 1.219530 10 C 2.627722 2.587842 3.014117 3.375964 3.744699 11 H 3.233740 2.807644 3.801428 4.012753 4.412440 12 C 2.199182 2.455397 2.923813 3.684201 2.800396 13 H 2.567486 2.557265 3.652671 4.457334 2.857104 14 C 2.883494 3.562342 3.160719 4.046774 2.995517 15 H 2.930080 3.731126 3.327111 4.358610 2.469864 16 H 3.932395 4.482574 4.260517 5.091812 3.994141 17 C 3.263742 4.090507 2.838148 3.497336 3.618090 18 H 3.542430 4.532903 2.928642 3.641907 3.562793 19 H 4.333254 5.077729 3.891729 4.417258 4.705761 20 C 2.934179 3.585787 2.171952 2.410944 3.826730 21 H 3.657964 4.336493 2.542480 2.431804 4.519012 22 C 2.975607 3.197750 2.665200 2.717356 4.187889 23 H 3.736300 3.771350 3.300267 2.982211 5.078099 6 7 8 9 10 6 C 0.000000 7 O 1.408674 0.000000 8 O 1.220353 2.231949 0.000000 9 O 3.402324 2.233059 4.433086 0.000000 10 C 4.167090 4.489411 5.143215 4.491266 0.000000 11 H 5.077489 5.342470 6.104905 5.018441 1.100599 12 C 3.691632 3.613507 4.733552 3.373600 1.396049 13 H 4.344369 3.945180 5.458000 3.026844 2.178398 14 C 3.371311 3.267245 4.161106 3.603510 2.497159 15 H 3.134166 2.609982 3.905066 2.878704 3.392102 16 H 4.457455 4.288699 5.153981 4.404155 2.997499 17 C 2.929352 3.407991 3.383278 4.532936 2.886940 18 H 2.445118 2.925231 2.591414 4.480114 3.860879 19 H 3.981605 4.475350 4.252845 5.547910 3.418119 20 C 2.855254 3.759307 3.375237 4.924223 2.399623 21 H 3.011197 4.188861 3.168647 5.686045 3.401175 22 C 3.812311 4.550885 4.556197 5.179064 1.402393 23 H 4.549354 5.435279 5.200264 6.093904 2.177769 11 12 13 14 15 11 H 0.000000 12 C 2.174346 0.000000 13 H 2.523680 1.102755 0.000000 14 C 3.476876 1.488969 2.205966 0.000000 15 H 4.313683 2.153858 2.491395 1.123310 0.000000 16 H 3.836703 2.118293 2.588767 1.126402 1.796324 17 C 3.982535 2.524419 3.513090 1.525589 2.181981 18 H 4.960048 3.328465 4.204458 2.187680 2.303171 19 H 4.442923 3.232944 4.195637 2.174253 2.930322 20 C 3.401527 2.712876 3.800694 2.516400 3.268707 21 H 4.315857 3.800488 4.876416 3.504772 4.136642 22 C 2.178457 2.398258 3.403289 2.891659 3.824995 23 H 2.519415 3.399707 4.318625 3.988264 4.921364 16 17 18 19 20 16 H 0.000000 17 C 2.173480 0.000000 18 H 2.882076 1.123113 0.000000 19 H 2.267279 1.126846 1.800159 0.000000 20 C 3.282126 1.488250 2.156173 2.111350 0.000000 21 H 4.244839 2.210798 2.481570 2.616459 1.102153 22 C 3.497477 2.486690 3.403203 2.929700 1.397084 23 H 4.533376 3.463379 4.316074 3.763892 2.175062 21 22 23 21 H 0.000000 22 C 2.174320 0.000000 23 H 2.517296 1.100278 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 -0.350521 -0.751783 -1.077854 2 1 0 0.014758 -1.458445 -1.824646 3 6 0 -0.266033 0.652144 -1.140876 4 1 0 0.084852 1.238216 -1.993477 5 6 0 -1.506300 -1.085015 -0.208264 6 6 0 -1.344144 1.185353 -0.261916 7 8 0 -2.055650 0.108399 0.302256 8 8 0 -1.712367 2.301249 0.067398 9 8 0 -2.063686 -2.117530 0.124133 10 6 0 2.218954 -0.953906 -0.566122 11 1 0 2.749369 -1.661227 -1.221618 12 6 0 1.227656 -1.400667 0.309485 13 1 0 0.935621 -2.463641 0.338961 14 6 0 0.892176 -0.600799 1.519731 15 1 0 -0.162139 -0.810735 1.845569 16 1 0 1.553189 -0.963674 2.356490 17 6 0 1.092880 0.900617 1.338379 18 1 0 0.166876 1.459597 1.640770 19 1 0 1.912452 1.250721 2.027951 20 6 0 1.501271 1.275283 -0.042827 21 1 0 1.434582 2.344887 -0.300202 22 6 0 2.360666 0.429362 -0.748308 23 1 0 3.004440 0.823815 -1.548667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2181597 0.8790582 0.6758275 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 470.3702237630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.008521 -0.000745 -0.014110 Ang= -1.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.497244894908E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-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 -0.000226864 0.003117063 -0.000435457 2 1 -0.000168277 -0.000191113 0.000622515 3 6 -0.000510995 -0.002545649 0.003758038 4 1 -0.000548624 0.000113138 -0.001318133 5 6 0.000442381 0.000333009 -0.000340026 6 6 0.000615623 0.000961382 -0.001927596 7 8 0.000227260 0.000251560 0.001438268 8 8 0.000021887 0.000831309 0.000910411 9 8 0.001090926 -0.002284286 -0.000619966 10 6 0.004639512 0.000986221 0.001598445 11 1 0.000728014 0.000902522 -0.000301877 12 6 -0.005321532 0.001543800 -0.003193764 13 1 -0.000509358 0.000456709 -0.000639787 14 6 0.000417453 0.001807760 0.000438256 15 1 0.000001445 0.000149257 0.001092901 16 1 -0.000458406 0.000348939 -0.000038133 17 6 -0.000183318 -0.002171823 -0.000095032 18 1 0.000095932 -0.000672702 0.000497972 19 1 0.000456642 -0.000444339 0.000116701 20 6 -0.005152463 -0.001967657 -0.003893263 21 1 0.000306809 -0.000105854 -0.000825227 22 6 0.003422137 -0.000615452 0.003184167 23 1 0.000613817 -0.000803794 -0.000029413 ------------------------------------------------------------------- Cartesian Forces: Max 0.005321532 RMS 0.001694918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005408479 RMS 0.000821280 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04073 0.00151 0.00892 0.01072 0.01719 Eigenvalues --- 0.01927 0.02057 0.02085 0.02222 0.02824 Eigenvalues --- 0.03066 0.03282 0.03513 0.03638 0.03833 Eigenvalues --- 0.04452 0.04584 0.04998 0.05241 0.05792 Eigenvalues --- 0.06460 0.07022 0.07270 0.07444 0.08050 Eigenvalues --- 0.08293 0.08616 0.08826 0.09871 0.10220 Eigenvalues --- 0.11496 0.11774 0.12862 0.14013 0.15617 Eigenvalues --- 0.15816 0.17685 0.18842 0.19325 0.24748 Eigenvalues --- 0.25008 0.26689 0.27772 0.30237 0.30756 Eigenvalues --- 0.31309 0.31368 0.31459 0.32297 0.32683 Eigenvalues --- 0.32734 0.33056 0.33117 0.33597 0.34079 Eigenvalues --- 0.34118 0.37080 0.40338 0.43006 0.44162 Eigenvalues --- 0.46557 0.96198 0.970311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 R10 D2 D10 1 0.48549 0.45098 0.23407 0.19839 -0.17462 D11 D3 D52 D12 R2 1 -0.17085 0.14262 0.13849 -0.13739 -0.13614 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01163 -0.01440 0.00177 -0.04073 2 R2 0.06186 -0.13614 -0.00057 0.00151 3 R3 -0.00450 -0.03405 0.00100 0.00892 4 R4 -0.24906 0.48549 0.00004 0.01072 5 R5 0.01143 -0.01414 0.00098 0.01719 6 R6 0.00203 -0.02895 0.00001 0.01927 7 R7 -0.26530 0.45098 -0.00065 0.02057 8 R8 -0.00112 -0.02565 0.00055 0.02085 9 R9 0.00086 -0.01703 0.00024 0.02222 10 R10 0.36004 0.23407 -0.00095 0.02824 11 R11 -0.00600 -0.02785 0.00095 0.03066 12 R12 0.00075 -0.01366 -0.00068 0.03282 13 R13 -0.00266 0.00170 0.00049 0.03513 14 R14 0.05404 -0.08682 -0.00018 0.03638 15 R15 -0.03371 0.07667 0.00020 0.03833 16 R16 0.00652 -0.00233 -0.00014 0.04452 17 R17 0.02584 -0.02242 -0.00116 0.04584 18 R18 0.01193 -0.00750 -0.00086 0.04998 19 R19 -0.00207 0.00012 0.00078 0.05241 20 R20 0.00747 -0.00842 -0.00173 0.05792 21 R21 -0.00101 -0.00879 -0.00010 0.06460 22 R22 -0.00278 0.00733 0.00031 0.07022 23 R23 0.02316 -0.02800 -0.00039 0.07270 24 R24 0.00661 -0.00593 -0.00020 0.07444 25 R25 0.05434 -0.08455 -0.00074 0.08050 26 R26 -0.00262 0.00186 -0.00040 0.08293 27 A1 -0.05193 0.04402 -0.00112 0.08616 28 A2 -0.01902 0.01192 0.00033 0.08826 29 A3 0.11880 -0.08407 0.00020 0.09871 30 A4 -0.00963 0.01323 0.00041 0.10220 31 A5 0.00140 -0.01892 0.00049 0.11496 32 A6 0.05293 -0.04814 0.00059 0.11774 33 A7 -0.05488 0.04710 -0.00006 0.12862 34 A8 -0.00926 0.01275 0.00009 0.14013 35 A9 0.00428 -0.00739 0.00005 0.15617 36 A10 -0.02853 0.01885 0.00069 0.15816 37 A11 0.11313 -0.08731 0.00021 0.17685 38 A12 0.05226 -0.05143 0.00026 0.18842 39 A13 0.00542 0.00022 0.00089 0.19325 40 A14 0.00000 0.00632 -0.00040 0.24748 41 A15 -0.04144 0.01746 0.00017 0.25008 42 A16 -0.00539 -0.00648 0.00119 0.26689 43 A17 0.06310 -0.04085 -0.00074 0.27772 44 A18 -0.00808 0.00979 0.00111 0.30237 45 A19 0.00365 -0.00126 0.00239 0.30756 46 A20 -0.00282 0.00392 -0.00005 0.31309 47 A21 -0.00081 -0.00258 0.00027 0.31368 48 A22 0.01015 -0.02501 0.00004 0.31459 49 A23 -0.00545 0.00798 0.00093 0.32297 50 A24 0.02761 -0.02037 -0.00025 0.32683 51 A25 -0.01917 0.00943 -0.00025 0.32734 52 A26 0.06174 -0.05783 0.00006 0.33056 53 A27 0.01515 -0.05041 0.00036 0.33117 54 A28 0.08900 -0.02982 0.00181 0.33597 55 A29 -0.01190 0.02636 0.00007 0.34079 56 A30 -0.04764 0.02386 -0.00122 0.34118 57 A31 -0.00117 0.00075 -0.00092 0.37080 58 A32 0.00279 -0.01365 0.00803 0.40338 59 A33 0.00691 -0.00733 -0.00225 0.43006 60 A34 -0.02492 0.01984 0.00015 0.44162 61 A35 -0.00444 -0.00350 -0.00253 0.46557 62 A36 0.01795 0.02422 -0.00078 0.96198 63 A37 0.00271 -0.02235 0.00240 0.97031 64 A38 -0.11827 0.03179 0.000001000.00000 65 A39 0.00484 0.02305 0.000001000.00000 66 A40 0.00068 -0.01734 0.000001000.00000 67 A41 -0.01134 0.01227 0.000001000.00000 68 A42 0.00426 -0.01168 0.000001000.00000 69 A43 -0.00246 0.01454 0.000001000.00000 70 A44 0.00504 -0.02471 0.000001000.00000 71 A45 0.06051 -0.03133 0.000001000.00000 72 A46 0.02247 -0.06386 0.000001000.00000 73 A47 0.07173 -0.03076 0.000001000.00000 74 A48 -0.00187 0.02636 0.000001000.00000 75 A49 -0.04604 0.01815 0.000001000.00000 76 A50 -0.01447 0.00584 0.000001000.00000 77 A51 -0.01881 0.01582 0.000001000.00000 78 A52 0.02729 -0.02660 0.000001000.00000 79 A53 -0.00572 0.00519 0.000001000.00000 80 D1 -0.01001 0.04353 0.000001000.00000 81 D2 -0.19407 0.19839 0.000001000.00000 82 D3 -0.13713 0.14262 0.000001000.00000 83 D4 0.18059 -0.11918 0.000001000.00000 84 D5 -0.00346 0.03568 0.000001000.00000 85 D6 0.05347 -0.02009 0.000001000.00000 86 D7 0.12483 -0.06330 0.000001000.00000 87 D8 -0.05923 0.09156 0.000001000.00000 88 D9 -0.00229 0.03580 0.000001000.00000 89 D10 0.19395 -0.17462 0.000001000.00000 90 D11 0.19559 -0.17085 0.000001000.00000 91 D12 0.14154 -0.13739 0.000001000.00000 92 D13 0.00557 -0.01276 0.000001000.00000 93 D14 0.00720 -0.00900 0.000001000.00000 94 D15 -0.04684 0.02446 0.000001000.00000 95 D16 0.02452 -0.04789 0.000001000.00000 96 D17 0.02615 -0.04413 0.000001000.00000 97 D18 -0.00063 -0.03837 0.000001000.00000 98 D19 0.00121 -0.05218 0.000001000.00000 99 D20 -0.02241 -0.03186 0.000001000.00000 100 D21 0.01035 -0.04976 0.000001000.00000 101 D22 0.01218 -0.06356 0.000001000.00000 102 D23 -0.01143 -0.04325 0.000001000.00000 103 D24 0.00144 -0.04220 0.000001000.00000 104 D25 0.00328 -0.05601 0.000001000.00000 105 D26 -0.02034 -0.03569 0.000001000.00000 106 D27 0.00023 -0.04779 0.000001000.00000 107 D28 0.00236 -0.04150 0.000001000.00000 108 D29 -0.18045 0.10616 0.000001000.00000 109 D30 -0.17832 0.11245 0.000001000.00000 110 D31 -0.02259 -0.02306 0.000001000.00000 111 D32 -0.02046 -0.01678 0.000001000.00000 112 D33 0.01589 -0.04449 0.000001000.00000 113 D34 -0.00144 -0.04831 0.000001000.00000 114 D35 -0.00265 -0.03919 0.000001000.00000 115 D36 0.02876 -0.05860 0.000001000.00000 116 D37 0.01143 -0.06242 0.000001000.00000 117 D38 0.01022 -0.05330 0.000001000.00000 118 D39 0.02959 -0.05502 0.000001000.00000 119 D40 0.01225 -0.05884 0.000001000.00000 120 D41 0.01105 -0.04972 0.000001000.00000 121 D42 -0.00466 -0.01871 0.000001000.00000 122 D43 -0.00600 -0.02185 0.000001000.00000 123 D44 -0.02827 -0.01422 0.000001000.00000 124 D45 0.07221 -0.02464 0.000001000.00000 125 D46 0.06054 -0.02260 0.000001000.00000 126 D47 0.06222 -0.01286 0.000001000.00000 127 D48 0.00317 0.04027 0.000001000.00000 128 D49 0.00152 0.03524 0.000001000.00000 129 D50 -0.04880 0.07313 0.000001000.00000 130 D51 0.00515 -0.01817 0.000001000.00000 131 D52 -0.18160 0.13849 0.000001000.00000 132 D53 -0.02763 0.05288 0.000001000.00000 133 D54 0.02631 -0.03843 0.000001000.00000 134 D55 -0.16044 0.11823 0.000001000.00000 135 D56 0.00027 -0.04567 0.000001000.00000 136 D57 -0.01592 -0.01205 0.000001000.00000 137 D58 -0.01725 -0.02854 0.000001000.00000 138 D59 -0.03345 0.00508 0.000001000.00000 139 D60 0.08603 0.01440 0.000001000.00000 140 D61 0.08605 -0.00088 0.000001000.00000 141 D62 0.07867 -0.02172 0.000001000.00000 142 D63 0.20003 -0.06565 0.000001000.00000 143 D64 0.20004 -0.08093 0.000001000.00000 144 D65 0.19266 -0.10177 0.000001000.00000 145 D66 0.02069 0.08851 0.000001000.00000 146 D67 0.02070 0.07324 0.000001000.00000 147 D68 0.01332 0.05240 0.000001000.00000 148 D69 -0.00866 -0.05221 0.000001000.00000 149 D70 -0.01574 -0.03487 0.000001000.00000 150 D71 -0.02571 -0.01897 0.000001000.00000 151 D72 -0.06693 0.05707 0.000001000.00000 152 D73 -0.05858 0.04593 0.000001000.00000 153 D74 -0.05896 0.01076 0.000001000.00000 154 D75 -0.06618 0.04152 0.000001000.00000 155 D76 -0.05783 0.03037 0.000001000.00000 156 D77 -0.05821 -0.00480 0.000001000.00000 157 D78 -0.07250 0.04491 0.000001000.00000 158 D79 -0.06415 0.03376 0.000001000.00000 159 D80 -0.06452 -0.00141 0.000001000.00000 160 D81 0.00365 0.02340 0.000001000.00000 161 D82 0.06208 -0.05974 0.000001000.00000 162 D83 -0.10395 0.07320 0.000001000.00000 163 D84 0.00768 -0.02757 0.000001000.00000 164 D85 0.06611 -0.11071 0.000001000.00000 165 D86 -0.09993 0.02223 0.000001000.00000 166 D87 0.00108 -0.00741 0.000001000.00000 167 D88 0.05951 -0.09055 0.000001000.00000 168 D89 -0.10653 0.04239 0.000001000.00000 169 D90 0.04718 -0.01610 0.000001000.00000 170 D91 0.06701 -0.05326 0.000001000.00000 171 D92 0.15009 -0.06682 0.000001000.00000 172 D93 0.16992 -0.10398 0.000001000.00000 173 D94 -0.02036 0.07655 0.000001000.00000 174 D95 -0.00053 0.03939 0.000001000.00000 RFO step: Lambda0=7.697848441D-05 Lambda=-8.08796237D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02327490 RMS(Int)= 0.00033614 Iteration 2 RMS(Cart)= 0.00039231 RMS(Int)= 0.00008677 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06188 0.00032 0.00000 0.00192 0.00192 2.06380 R2 2.66050 -0.00204 0.00000 0.00337 0.00328 2.66378 R3 2.80486 0.00147 0.00000 0.01109 0.01114 2.81600 R4 4.15585 0.00084 0.00000 0.00212 0.00205 4.15790 R5 2.06450 0.00021 0.00000 0.00188 0.00188 2.06638 R6 2.81512 0.00082 0.00000 0.00562 0.00552 2.82065 R7 4.10439 0.00138 0.00000 0.01110 0.01115 4.11554 R8 2.66354 0.00112 0.00000 0.00568 0.00578 2.66933 R9 2.30458 0.00236 0.00000 0.00431 0.00431 2.30889 R10 4.66737 -0.00048 0.00000 0.00193 0.00193 4.66929 R11 2.66201 0.00101 0.00000 0.00615 0.00616 2.66816 R12 2.30613 0.00082 0.00000 0.00197 0.00197 2.30810 R13 2.07983 -0.00109 0.00000 -0.00453 -0.00453 2.07530 R14 2.63815 -0.00541 0.00000 -0.01649 -0.01641 2.62174 R15 2.65014 -0.00313 0.00000 -0.01750 -0.01742 2.63271 R16 2.08390 -0.00060 0.00000 -0.00268 -0.00268 2.08122 R17 2.81374 -0.00047 0.00000 -0.00117 -0.00115 2.81260 R18 2.12275 0.00063 0.00000 0.00125 0.00126 2.12401 R19 2.12859 -0.00018 0.00000 -0.00153 -0.00153 2.12706 R20 2.88294 -0.00322 0.00000 -0.01553 -0.01558 2.86736 R21 2.12238 0.00006 0.00000 0.00202 0.00202 2.12440 R22 2.12943 -0.00020 0.00000 -0.00240 -0.00240 2.12703 R23 2.81239 0.00023 0.00000 0.00058 0.00053 2.81292 R24 2.08277 -0.00028 0.00000 -0.00075 -0.00075 2.08202 R25 2.64011 -0.00503 0.00000 -0.01458 -0.01459 2.62552 R26 2.07922 -0.00092 0.00000 -0.00377 -0.00377 2.07546 A1 2.20820 -0.00036 0.00000 -0.00084 -0.00079 2.20741 A2 2.11329 -0.00005 0.00000 -0.00195 -0.00187 2.11142 A3 1.57123 -0.00002 0.00000 0.00151 0.00153 1.57276 A4 1.87217 0.00046 0.00000 0.00171 0.00160 1.87377 A5 1.85397 -0.00009 0.00000 0.00369 0.00363 1.85760 A6 1.69407 -0.00002 0.00000 -0.00342 -0.00341 1.69066 A7 2.20082 -0.00030 0.00000 0.00055 0.00061 2.20142 A8 1.86198 0.00068 0.00000 0.00148 0.00130 1.86328 A9 1.88841 -0.00079 0.00000 -0.00917 -0.00926 1.87915 A10 2.09543 -0.00011 0.00000 0.00023 0.00032 2.09575 A11 1.55009 0.00016 0.00000 -0.00660 -0.00664 1.54345 A12 1.75982 0.00007 0.00000 0.01303 0.01319 1.77301 A13 1.90245 -0.00063 0.00000 -0.00479 -0.00495 1.89750 A14 2.35416 0.00019 0.00000 0.00019 0.00024 2.35440 A15 1.60928 -0.00015 0.00000 0.00748 0.00743 1.61671 A16 2.02640 0.00044 0.00000 0.00472 0.00481 2.03120 A17 1.38665 0.00045 0.00000 0.01414 0.01417 1.40082 A18 1.68717 -0.00027 0.00000 -0.02295 -0.02291 1.66426 A19 1.90519 -0.00046 0.00000 -0.00233 -0.00269 1.90250 A20 2.35305 0.00003 0.00000 -0.00001 0.00014 2.35319 A21 2.02484 0.00044 0.00000 0.00220 0.00235 2.02719 A22 1.88115 -0.00002 0.00000 0.00353 0.00331 1.88446 A23 2.10609 -0.00004 0.00000 0.00211 0.00214 2.10823 A24 2.10346 -0.00082 0.00000 -0.00355 -0.00353 2.09993 A25 2.05883 0.00091 0.00000 0.00281 0.00274 2.06157 A26 1.59027 -0.00011 0.00000 0.00061 0.00065 1.59092 A27 1.68226 0.00001 0.00000 0.00745 0.00747 1.68973 A28 1.76457 -0.00008 0.00000 0.00109 0.00103 1.76560 A29 2.10980 0.00007 0.00000 -0.00343 -0.00341 2.10639 A30 2.09194 0.00009 0.00000 -0.00037 -0.00045 2.09149 A31 2.02242 -0.00009 0.00000 0.00042 0.00043 2.02284 A32 1.92500 0.00023 0.00000 0.00396 0.00405 1.92905 A33 1.87394 0.00010 0.00000 -0.00173 -0.00174 1.87221 A34 1.98496 -0.00042 0.00000 -0.00059 -0.00085 1.98410 A35 1.84949 0.00019 0.00000 0.01033 0.01030 1.85979 A36 1.91972 0.00037 0.00000 -0.01066 -0.01061 1.90911 A37 1.90514 -0.00046 0.00000 -0.00025 -0.00011 1.90504 A38 1.86538 0.00036 0.00000 -0.00955 -0.00968 1.85570 A39 1.92767 0.00004 0.00000 -0.00591 -0.00576 1.92191 A40 1.90573 -0.00068 0.00000 -0.00134 -0.00125 1.90449 A41 1.97598 -0.00018 0.00000 0.00084 0.00036 1.97634 A42 1.85487 0.00011 0.00000 -0.00217 -0.00225 1.85262 A43 1.92926 0.00024 0.00000 -0.00043 -0.00032 1.92893 A44 1.86516 0.00049 0.00000 0.00931 0.00949 1.87465 A45 1.74536 -0.00006 0.00000 -0.01465 -0.01464 1.73072 A46 1.68216 -0.00001 0.00000 0.01535 0.01533 1.69750 A47 1.64238 -0.00015 0.00000 -0.00068 -0.00061 1.64177 A48 2.03134 -0.00011 0.00000 -0.00505 -0.00491 2.02643 A49 2.07717 -0.00008 0.00000 0.01006 0.00991 2.08708 A50 2.10239 0.00029 0.00000 -0.00511 -0.00507 2.09732 A51 2.05949 0.00045 0.00000 0.00272 0.00257 2.06206 A52 2.10277 -0.00058 0.00000 -0.00401 -0.00394 2.09883 A53 2.10617 0.00023 0.00000 0.00218 0.00225 2.10842 D1 0.11784 -0.00047 0.00000 -0.03508 -0.03508 0.08276 D2 2.73512 0.00006 0.00000 -0.03062 -0.03063 2.70450 D3 -1.66732 0.00011 0.00000 -0.01905 -0.01902 -1.68634 D4 -2.57950 -0.00061 0.00000 -0.03218 -0.03221 -2.61171 D5 0.03779 -0.00008 0.00000 -0.02772 -0.02776 0.01003 D6 1.91853 -0.00004 0.00000 -0.01615 -0.01615 1.90237 D7 1.90640 -0.00073 0.00000 -0.03044 -0.03042 1.87598 D8 -1.75950 -0.00020 0.00000 -0.02598 -0.02597 -1.78547 D9 0.12124 -0.00015 0.00000 -0.01441 -0.01436 0.10687 D10 -2.78446 0.00032 0.00000 0.00639 0.00637 -2.77809 D11 0.33493 0.00037 0.00000 0.01391 0.01392 0.34885 D12 2.10947 -0.00011 0.00000 -0.01125 -0.01121 2.09826 D13 -0.05799 0.00035 0.00000 0.00394 0.00396 -0.05403 D14 3.06140 0.00040 0.00000 0.01146 0.01151 3.07291 D15 -1.44725 -0.00009 0.00000 -0.01369 -0.01362 -1.46086 D16 1.85265 0.00036 0.00000 0.00704 0.00697 1.85962 D17 -1.31114 0.00041 0.00000 0.01456 0.01452 -1.29662 D18 1.09299 0.00024 0.00000 0.01356 0.01361 1.10660 D19 -1.02321 0.00018 0.00000 0.01626 0.01627 -1.00694 D20 -3.08272 0.00030 0.00000 0.01347 0.01345 -3.06927 D21 -1.14645 0.00065 0.00000 0.01305 0.01304 -1.13341 D22 3.02053 0.00060 0.00000 0.01575 0.01570 3.03623 D23 0.96102 0.00071 0.00000 0.01297 0.01288 0.97390 D24 -3.07223 0.00019 0.00000 0.01155 0.01168 -3.06054 D25 1.09476 0.00013 0.00000 0.01425 0.01434 1.10910 D26 -0.96475 0.00024 0.00000 0.01147 0.01152 -0.95323 D27 -0.00590 -0.00020 0.00000 0.04312 0.04309 0.03720 D28 3.11889 0.00018 0.00000 0.03132 0.03130 -3.13299 D29 2.64940 0.00021 0.00000 0.04734 0.04730 2.69669 D30 -0.50900 0.00059 0.00000 0.03554 0.03550 -0.47350 D31 -1.97653 0.00042 0.00000 0.04738 0.04742 -1.92911 D32 1.14826 0.00079 0.00000 0.03558 0.03563 1.18389 D33 -1.17198 -0.00032 0.00000 0.00252 0.00271 -1.16928 D34 3.04677 -0.00019 0.00000 0.00702 0.00720 3.05397 D35 0.92983 -0.00045 0.00000 0.01001 0.01009 0.93992 D36 2.87992 0.00012 0.00000 0.00667 0.00668 2.88660 D37 0.81548 0.00025 0.00000 0.01117 0.01118 0.82666 D38 -1.30146 -0.00002 0.00000 0.01416 0.01407 -1.28739 D39 0.77843 0.00019 0.00000 0.00667 0.00662 0.78505 D40 -1.28600 0.00033 0.00000 0.01118 0.01111 -1.27489 D41 2.88024 0.00006 0.00000 0.01416 0.01400 2.89425 D42 0.05392 -0.00049 0.00000 0.02324 0.02326 0.07718 D43 -3.07015 -0.00053 0.00000 0.01734 0.01732 -3.05283 D44 1.60197 -0.00038 0.00000 0.03713 0.03702 1.63899 D45 -0.06912 -0.00023 0.00000 0.01865 0.01859 -0.05054 D46 -1.97017 0.00040 0.00000 0.02522 0.02514 -1.94503 D47 2.29901 -0.00011 0.00000 0.01638 0.01643 2.31543 D48 -0.03034 0.00040 0.00000 -0.04079 -0.04082 -0.07116 D49 3.12452 0.00011 0.00000 -0.03147 -0.03149 3.09303 D50 -1.74591 -0.00007 0.00000 -0.00278 -0.00281 -1.74872 D51 -0.03335 -0.00011 0.00000 0.00595 0.00595 -0.02740 D52 2.73105 0.00007 0.00000 -0.00436 -0.00433 2.72672 D53 1.21260 0.00017 0.00000 0.00526 0.00528 1.21788 D54 2.92515 0.00013 0.00000 0.01399 0.01404 2.93919 D55 -0.59363 0.00031 0.00000 0.00369 0.00376 -0.58987 D56 2.95859 0.00059 0.00000 0.00130 0.00130 2.95988 D57 -0.00056 -0.00007 0.00000 -0.00443 -0.00443 -0.00500 D58 -0.00020 0.00026 0.00000 -0.00735 -0.00737 -0.00757 D59 -2.95935 -0.00040 0.00000 -0.01308 -0.01310 -2.97246 D60 0.99363 -0.00039 0.00000 0.01233 0.01232 1.00595 D61 3.00117 0.00001 0.00000 0.02566 0.02569 3.02686 D62 -1.17245 -0.00075 0.00000 0.02376 0.02381 -1.14863 D63 2.70038 -0.00054 0.00000 0.01361 0.01360 2.71398 D64 -1.57526 -0.00014 0.00000 0.02694 0.02697 -1.54830 D65 0.53430 -0.00090 0.00000 0.02505 0.02509 0.55939 D66 -0.80018 -0.00033 0.00000 0.00300 0.00300 -0.79719 D67 1.20736 0.00007 0.00000 0.01634 0.01637 1.22372 D68 -2.96626 -0.00070 0.00000 0.01444 0.01449 -2.95177 D69 -0.65159 0.00018 0.00000 -0.01462 -0.01460 -0.66619 D70 -2.67450 -0.00016 0.00000 -0.02023 -0.02033 -2.69484 D71 1.55164 0.00008 0.00000 -0.02025 -0.02046 1.53118 D72 2.23890 0.00031 0.00000 -0.05256 -0.05255 2.18635 D73 -2.01065 0.00007 0.00000 -0.05938 -0.05929 -2.06994 D74 0.06485 0.00011 0.00000 -0.04803 -0.04794 0.01691 D75 0.06997 0.00002 0.00000 -0.04903 -0.04904 0.02094 D76 2.10360 -0.00022 0.00000 -0.05585 -0.05577 2.04783 D77 -2.10407 -0.00018 0.00000 -0.04450 -0.04443 -2.14850 D78 -1.95229 -0.00015 0.00000 -0.05533 -0.05539 -2.00768 D79 0.08134 -0.00039 0.00000 -0.06215 -0.06213 0.01921 D80 2.15685 -0.00036 0.00000 -0.05080 -0.05078 2.10606 D81 1.11576 0.00060 0.00000 0.04061 0.04054 1.15631 D82 2.90169 0.00052 0.00000 0.04884 0.04884 2.95053 D83 -0.63690 0.00084 0.00000 0.04731 0.04736 -0.58954 D84 -1.05743 0.00051 0.00000 0.04812 0.04812 -1.00931 D85 0.72850 0.00043 0.00000 0.05636 0.05642 0.78492 D86 -2.81009 0.00074 0.00000 0.05483 0.05493 -2.75515 D87 -3.06866 -0.00002 0.00000 0.04572 0.04565 -3.02301 D88 -1.28273 -0.00010 0.00000 0.05395 0.05395 -1.22878 D89 1.46187 0.00022 0.00000 0.05242 0.05246 1.51433 D90 -1.18290 -0.00067 0.00000 -0.00205 -0.00207 -1.18496 D91 1.77588 -0.00010 0.00000 0.00302 0.00302 1.77891 D92 0.62912 -0.00084 0.00000 -0.01737 -0.01744 0.61168 D93 -2.69529 -0.00027 0.00000 -0.01230 -0.01235 -2.70764 D94 -2.92597 -0.00061 0.00000 -0.01875 -0.01876 -2.94473 D95 0.03281 -0.00004 0.00000 -0.01368 -0.01367 0.01914 Item Value Threshold Converged? Maximum Force 0.005408 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.105670 0.001800 NO RMS Displacement 0.023281 0.001200 NO Predicted change in Energy=-4.001677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100511 -0.738655 2.769666 2 1 0 -0.993169 -1.351071 2.913964 3 6 0 -0.043390 0.669754 2.758215 4 1 0 -0.873967 1.350438 2.964394 5 6 0 1.244142 -1.234862 3.177437 6 6 0 1.347364 1.047247 3.147090 7 8 0 2.107223 -0.127831 3.335121 8 8 0 1.941242 2.103049 3.303281 9 8 0 1.725264 -2.334896 3.403858 10 6 0 -1.211049 -0.779797 0.391885 11 1 0 -2.133472 -1.373510 0.340007 12 6 0 0.007253 -1.383062 0.668641 13 1 0 0.066689 -2.464823 0.866625 14 6 0 1.272217 -0.731586 0.231988 15 1 0 2.130185 -1.064682 0.877170 16 1 0 1.493658 -1.096284 -0.809603 17 6 0 1.206181 0.784304 0.225094 18 1 0 2.040600 1.210507 0.846289 19 1 0 1.375482 1.155925 -0.823788 20 6 0 -0.107322 1.316971 0.679739 21 1 0 -0.150398 2.400845 0.872697 22 6 0 -1.269737 0.612139 0.392783 23 1 0 -2.239233 1.125148 0.336849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092114 0.000000 3 C 1.409613 2.238318 0.000000 4 H 2.236172 2.704608 1.093480 0.000000 5 C 1.490164 2.255767 2.336888 3.348963 0.000000 6 C 2.329857 3.359222 1.492623 2.249359 2.284644 7 O 2.359435 3.359482 2.365185 3.348166 1.412547 8 O 3.539602 4.548987 2.508027 2.933712 3.412248 9 O 2.506719 2.932199 3.545831 4.531095 1.221810 10 C 2.624659 2.595132 3.010671 3.356982 3.740902 11 H 3.230978 2.815324 3.793560 3.986685 4.413447 12 C 2.200268 2.458321 2.929664 3.676826 2.801056 13 H 2.574719 2.560340 3.662759 4.454401 2.870375 14 C 2.885176 3.564931 3.174334 4.050552 2.988268 15 H 2.943440 3.739771 3.357235 4.383405 2.470883 16 H 3.934519 4.484883 4.267403 5.082829 3.997243 17 C 3.240632 4.077620 2.826880 3.485869 3.576982 18 H 3.476057 4.476686 2.879391 3.605642 3.471085 19 H 4.322141 5.085895 3.883337 4.410009 4.662930 20 C 2.931457 3.590951 2.177852 2.410085 3.817958 21 H 3.668439 4.353609 2.561895 2.449919 4.524924 22 C 2.973434 3.207341 2.665054 2.704607 4.181543 23 H 3.737177 3.784951 3.300321 2.969629 5.076661 6 7 8 9 10 6 C 0.000000 7 O 1.411931 0.000000 8 O 1.221395 2.237273 0.000000 9 O 3.412862 2.240927 4.444336 0.000000 10 C 4.180278 4.483149 5.169522 4.484669 0.000000 11 H 5.084880 5.339094 6.121336 5.020089 1.098204 12 C 3.720888 3.618783 4.778557 3.367338 1.387365 13 H 4.378959 3.964692 5.506060 3.034024 2.167327 14 C 3.415804 3.269738 4.232681 3.582822 2.488876 15 H 3.197748 2.630540 3.994526 2.856844 3.388290 16 H 4.502394 4.300361 5.229903 4.397847 2.976437 17 C 2.937198 3.363946 3.428503 4.483681 2.883961 18 H 2.408509 2.826636 2.615972 4.382976 3.839403 19 H 3.972465 4.413615 4.271982 5.493740 3.451814 20 C 2.876923 3.747361 3.420162 4.910736 2.386945 21 H 3.041116 4.189820 3.220462 5.687894 3.387129 22 C 3.824231 4.539688 4.583033 5.169296 1.393173 23 H 4.557104 5.426902 5.218465 6.090623 2.165411 11 12 13 14 15 11 H 0.000000 12 C 2.165825 0.000000 13 H 2.511773 1.101335 0.000000 14 C 3.467341 1.488362 2.204580 0.000000 15 H 4.308445 2.156778 2.493696 1.123976 0.000000 16 H 3.815040 2.115856 2.592080 1.125590 1.803155 17 C 3.977770 2.516274 3.502404 1.517344 2.167426 18 H 4.935215 3.300403 4.171905 2.177040 2.277162 19 H 4.479422 3.247437 4.204789 2.165185 2.897228 20 C 3.385172 2.702485 3.790405 2.510019 3.273788 21 H 4.296755 3.792683 4.870513 3.499496 4.148610 22 C 2.166016 2.384874 3.387958 2.879754 3.821758 23 H 2.500897 3.383474 4.299515 3.973505 4.917227 16 17 18 19 20 16 H 0.000000 17 C 2.165607 0.000000 18 H 2.891784 1.124183 0.000000 19 H 2.255352 1.125576 1.798477 0.000000 20 C 3.256544 1.488532 2.156999 2.117839 0.000000 21 H 4.214614 2.207465 2.493607 2.599269 1.101759 22 C 3.464217 2.487555 3.394414 2.961914 1.389366 23 H 4.492615 3.464036 4.310892 3.796603 2.167813 21 22 23 21 H 0.000000 22 C 2.163956 0.000000 23 H 2.505548 1.098285 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 -0.329169 -0.732227 -1.093122 2 1 0 0.044158 -1.413522 -1.860701 3 6 0 -0.281167 0.676148 -1.127549 4 1 0 0.071964 1.289067 -1.961413 5 6 0 -1.470479 -1.116874 -0.215599 6 6 0 -1.389382 1.165974 -0.255854 7 8 0 -2.045792 0.056615 0.320337 8 8 0 -1.808821 2.266800 0.066727 9 8 0 -1.991285 -2.173594 0.108322 10 6 0 2.243449 -0.874531 -0.592901 11 1 0 2.794015 -1.540580 -1.270623 12 6 0 1.276595 -1.376699 0.266054 13 1 0 1.026134 -2.449175 0.264972 14 6 0 0.924534 -0.628108 1.503344 15 1 0 -0.116363 -0.887992 1.838481 16 1 0 1.620115 -0.979216 2.315651 17 6 0 1.046302 0.877545 1.360123 18 1 0 0.077464 1.372492 1.643259 19 1 0 1.815947 1.256155 2.088973 20 6 0 1.472771 1.305464 -0.000295 21 1 0 1.397140 2.383368 -0.215412 22 6 0 2.348268 0.508198 -0.727076 23 1 0 2.986278 0.941494 -1.509014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167696 0.8779606 0.6745707 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 470.2932706632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 -0.009754 0.000386 -0.014238 Ang= -1.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.497964062301E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003514255 0.004794140 0.002020350 2 1 0.000591346 0.000158197 -0.000105028 3 6 0.000870757 -0.005787944 0.007118773 4 1 0.000233505 -0.000468742 -0.001161018 5 6 -0.000119313 0.001610630 -0.001067491 6 6 0.000769904 -0.001193358 -0.004991984 7 8 -0.002760214 -0.000319987 0.002711136 8 8 -0.001530525 -0.002663608 0.000787179 9 8 -0.001111750 0.004078196 -0.001602532 10 6 -0.001956467 -0.006710361 -0.000451335 11 1 -0.001185393 -0.000755128 -0.000182794 12 6 0.001862409 -0.004326283 -0.002459366 13 1 0.000131130 -0.000750524 0.000149928 14 6 0.001839187 -0.002231311 0.001661300 15 1 -0.000227565 -0.001268476 0.000414370 16 1 0.000154822 -0.000601372 -0.000212023 17 6 0.000361695 0.002811188 0.000355489 18 1 -0.000186679 0.000205867 0.000022018 19 1 -0.000128254 0.000551906 -0.000502270 20 6 0.001384423 0.004362259 -0.003987646 21 1 0.000645948 0.000432367 0.000234219 22 6 -0.002103477 0.007423389 0.001213686 23 1 -0.001049744 0.000648957 0.000035039 ------------------------------------------------------------------- Cartesian Forces: Max 0.007423389 RMS 0.002421953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008376706 RMS 0.001237682 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 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03799 -0.00421 0.00794 0.01155 0.01675 Eigenvalues --- 0.01925 0.02077 0.02094 0.02303 0.02831 Eigenvalues --- 0.03050 0.03386 0.03512 0.03645 0.03883 Eigenvalues --- 0.04474 0.04565 0.04982 0.05215 0.05758 Eigenvalues --- 0.06434 0.07037 0.07247 0.07418 0.08061 Eigenvalues --- 0.08282 0.08623 0.08819 0.09870 0.10276 Eigenvalues --- 0.11523 0.11746 0.12853 0.14027 0.15644 Eigenvalues --- 0.15835 0.17704 0.18875 0.19245 0.24734 Eigenvalues --- 0.25002 0.26657 0.27773 0.30255 0.30960 Eigenvalues --- 0.31309 0.31370 0.31460 0.32318 0.32683 Eigenvalues --- 0.32744 0.33057 0.33121 0.33617 0.34079 Eigenvalues --- 0.34137 0.37082 0.40863 0.43030 0.44242 Eigenvalues --- 0.46486 0.96199 0.970651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 R10 D10 D2 1 0.48333 0.45625 0.25214 -0.17207 0.16783 D11 D29 D12 D4 D30 1 -0.16462 0.15244 -0.14854 -0.14605 0.14252 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01160 -0.01364 0.00368 -0.03799 2 R2 0.06235 -0.13220 0.00123 -0.00421 3 R3 -0.00529 -0.02979 -0.00066 0.00794 4 R4 -0.25209 0.48333 0.00066 0.01155 5 R5 0.01139 -0.01319 0.00058 0.01675 6 R6 0.00156 -0.02658 0.00006 0.01925 7 R7 -0.26837 0.45625 0.00016 0.02077 8 R8 -0.00166 -0.02369 -0.00007 0.02094 9 R9 0.00050 -0.01554 -0.00048 0.02303 10 R10 0.35665 0.25214 -0.00131 0.02831 11 R11 -0.00670 -0.02506 -0.00099 0.03050 12 R12 0.00058 -0.01285 -0.00159 0.03386 13 R13 -0.00233 0.00040 0.00015 0.03512 14 R14 0.05527 -0.08981 0.00036 0.03645 15 R15 -0.03260 0.07041 0.00148 0.03883 16 R16 0.00680 -0.00316 -0.00072 0.04474 17 R17 0.02548 -0.02232 -0.00077 0.04565 18 R18 0.01211 -0.00761 -0.00086 0.04982 19 R19 -0.00198 -0.00056 0.00043 0.05215 20 R20 0.00864 -0.01314 -0.00135 0.05758 21 R21 -0.00118 -0.00702 0.00023 0.06434 22 R22 -0.00262 0.00578 0.00037 0.07037 23 R23 0.02413 -0.02871 -0.00064 0.07247 24 R24 0.00673 -0.00577 -0.00030 0.07418 25 R25 0.05608 -0.08751 0.00035 0.08061 26 R26 -0.00234 0.00087 -0.00073 0.08282 27 A1 -0.05249 0.04398 -0.00007 0.08623 28 A2 -0.01865 0.01094 -0.00002 0.08819 29 A3 0.11895 -0.08257 0.00007 0.09870 30 A4 -0.01019 0.01424 0.00154 0.10276 31 A5 0.00140 -0.01403 -0.00005 0.11523 32 A6 0.05374 -0.05457 0.00138 0.11746 33 A7 -0.05408 0.04701 -0.00040 0.12853 34 A8 -0.00910 0.01234 0.00008 0.14027 35 A9 0.00515 -0.01315 -0.00015 0.15644 36 A10 -0.02905 0.01743 -0.00011 0.15835 37 A11 0.11379 -0.09202 -0.00009 0.17704 38 A12 0.05102 -0.03693 0.00061 0.18875 39 A13 0.00597 -0.00178 0.00014 0.19245 40 A14 -0.00024 0.00598 0.00170 0.24734 41 A15 -0.04349 0.02761 0.00000 0.25002 42 A16 -0.00572 -0.00412 -0.00261 0.26657 43 A17 0.06285 -0.03108 0.00215 0.27773 44 A18 -0.00584 -0.00941 -0.00010 0.30255 45 A19 0.00372 -0.00168 -0.00661 0.30960 46 A20 -0.00280 0.00381 0.00004 0.31309 47 A21 -0.00086 -0.00233 -0.00094 0.31370 48 A22 0.01020 -0.02394 0.00034 0.31460 49 A23 -0.00578 0.00953 0.00164 0.32318 50 A24 0.02796 -0.02058 0.00021 0.32683 51 A25 -0.01937 0.00921 0.00126 0.32744 52 A26 0.06218 -0.05762 0.00007 0.33057 53 A27 0.01585 -0.04552 -0.00018 0.33121 54 A28 0.08805 -0.02484 -0.00216 0.33617 55 A29 -0.01238 0.02610 -0.00003 0.34079 56 A30 -0.04800 0.02078 0.00188 0.34137 57 A31 -0.00215 0.00173 0.00106 0.37082 58 A32 0.00200 -0.01133 -0.00961 0.40863 59 A33 0.00717 -0.00939 0.00094 0.43030 60 A34 -0.02532 0.02031 0.00543 0.44242 61 A35 -0.00533 0.00419 -0.00263 0.46486 62 A36 0.01949 0.01349 0.00031 0.96199 63 A37 0.00277 -0.01898 -0.00548 0.97065 64 A38 -0.11654 0.01443 0.000001000.00000 65 A39 0.00546 0.01902 0.000001000.00000 66 A40 0.00054 -0.01291 0.000001000.00000 67 A41 -0.01121 0.01166 0.000001000.00000 68 A42 0.00456 -0.01558 0.000001000.00000 69 A43 -0.00287 0.01196 0.000001000.00000 70 A44 0.00455 -0.01742 0.000001000.00000 71 A45 0.06113 -0.04604 0.000001000.00000 72 A46 0.02235 -0.04956 0.000001000.00000 73 A47 0.07131 -0.02870 0.000001000.00000 74 A48 -0.00181 0.02282 0.000001000.00000 75 A49 -0.04572 0.02569 0.000001000.00000 76 A50 -0.01508 0.00116 0.000001000.00000 77 A51 -0.01826 0.01713 0.000001000.00000 78 A52 0.02724 -0.02795 0.000001000.00000 79 A53 -0.00628 0.00546 0.000001000.00000 80 D1 -0.00715 0.01546 0.000001000.00000 81 D2 -0.19252 0.16783 0.000001000.00000 82 D3 -0.13657 0.12584 0.000001000.00000 83 D4 0.18399 -0.14605 0.000001000.00000 84 D5 -0.00138 0.00632 0.000001000.00000 85 D6 0.05457 -0.03567 0.000001000.00000 86 D7 0.12748 -0.08522 0.000001000.00000 87 D8 -0.05789 0.06715 0.000001000.00000 88 D9 -0.00194 0.02516 0.000001000.00000 89 D10 0.19466 -0.17207 0.000001000.00000 90 D11 0.19575 -0.16462 0.000001000.00000 91 D12 0.14296 -0.14854 0.000001000.00000 92 D13 0.00557 -0.01114 0.000001000.00000 93 D14 0.00667 -0.00369 0.000001000.00000 94 D15 -0.04613 0.01239 0.000001000.00000 95 D16 0.02479 -0.04327 0.000001000.00000 96 D17 0.02588 -0.03581 0.000001000.00000 97 D18 -0.00112 -0.02786 0.000001000.00000 98 D19 0.00045 -0.04117 0.000001000.00000 99 D20 -0.02310 -0.02389 0.000001000.00000 100 D21 0.00974 -0.04038 0.000001000.00000 101 D22 0.01131 -0.05369 0.000001000.00000 102 D23 -0.01223 -0.03641 0.000001000.00000 103 D24 0.00098 -0.03265 0.000001000.00000 104 D25 0.00256 -0.04596 0.000001000.00000 105 D26 -0.02099 -0.02868 0.000001000.00000 106 D27 -0.00323 0.00047 0.000001000.00000 107 D28 -0.00025 -0.00946 0.000001000.00000 108 D29 -0.18455 0.15244 0.000001000.00000 109 D30 -0.18158 0.14252 0.000001000.00000 110 D31 -0.02674 0.02586 0.000001000.00000 111 D32 -0.02377 0.01593 0.000001000.00000 112 D33 0.01620 -0.04222 0.000001000.00000 113 D34 -0.00159 -0.04291 0.000001000.00000 114 D35 -0.00345 -0.03066 0.000001000.00000 115 D36 0.02965 -0.05471 0.000001000.00000 116 D37 0.01186 -0.05540 0.000001000.00000 117 D38 0.01000 -0.04315 0.000001000.00000 118 D39 0.02968 -0.04890 0.000001000.00000 119 D40 0.01188 -0.04959 0.000001000.00000 120 D41 0.01003 -0.03734 0.000001000.00000 121 D42 -0.00669 0.00974 0.000001000.00000 122 D43 -0.00758 0.00375 0.000001000.00000 123 D44 -0.03288 0.02901 0.000001000.00000 124 D45 0.06997 -0.00504 0.000001000.00000 125 D46 0.05728 0.00105 0.000001000.00000 126 D47 0.06093 0.00452 0.000001000.00000 127 D48 0.00615 -0.00605 0.000001000.00000 128 D49 0.00385 0.00168 0.000001000.00000 129 D50 -0.04985 0.07281 0.000001000.00000 130 D51 0.00481 -0.01224 0.000001000.00000 131 D52 -0.18167 0.13268 0.000001000.00000 132 D53 -0.02893 0.05884 0.000001000.00000 133 D54 0.02574 -0.02621 0.000001000.00000 134 D55 -0.16075 0.11871 0.000001000.00000 135 D56 0.00111 -0.05076 0.000001000.00000 136 D57 -0.01513 -0.01762 0.000001000.00000 137 D58 -0.01622 -0.03998 0.000001000.00000 138 D59 -0.03246 -0.00683 0.000001000.00000 139 D60 0.08524 0.03414 0.000001000.00000 140 D61 0.08400 0.02785 0.000001000.00000 141 D62 0.07670 0.01012 0.000001000.00000 142 D63 0.19900 -0.04346 0.000001000.00000 143 D64 0.19776 -0.04975 0.000001000.00000 144 D65 0.19046 -0.06749 0.000001000.00000 145 D66 0.01955 0.09977 0.000001000.00000 146 D67 0.01831 0.09348 0.000001000.00000 147 D68 0.01101 0.07575 0.000001000.00000 148 D69 -0.00682 -0.06772 0.000001000.00000 149 D70 -0.01335 -0.05310 0.000001000.00000 150 D71 -0.02384 -0.04005 0.000001000.00000 151 D72 -0.06226 -0.00420 0.000001000.00000 152 D73 -0.05335 -0.01969 0.000001000.00000 153 D74 -0.05443 -0.04313 0.000001000.00000 154 D75 -0.06157 -0.01437 0.000001000.00000 155 D76 -0.05266 -0.02986 0.000001000.00000 156 D77 -0.05374 -0.05330 0.000001000.00000 157 D78 -0.06765 -0.01627 0.000001000.00000 158 D79 -0.05875 -0.03176 0.000001000.00000 159 D80 -0.05983 -0.05520 0.000001000.00000 160 D81 0.00088 0.06360 0.000001000.00000 161 D82 0.05899 -0.01178 0.000001000.00000 162 D83 -0.10815 0.11854 0.000001000.00000 163 D84 0.00423 0.02067 0.000001000.00000 164 D85 0.06234 -0.05471 0.000001000.00000 165 D86 -0.10481 0.07560 0.000001000.00000 166 D87 -0.00225 0.04273 0.000001000.00000 167 D88 0.05586 -0.03264 0.000001000.00000 168 D89 -0.11129 0.09767 0.000001000.00000 169 D90 0.04757 -0.01213 0.000001000.00000 170 D91 0.06743 -0.04898 0.000001000.00000 171 D92 0.15235 -0.07786 0.000001000.00000 172 D93 0.17221 -0.11471 0.000001000.00000 173 D94 -0.01901 0.06308 0.000001000.00000 174 D95 0.00085 0.02622 0.000001000.00000 RFO step: Lambda0=3.535249808D-04 Lambda=-4.62749240D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05925459 RMS(Int)= 0.00292634 Iteration 2 RMS(Cart)= 0.00301148 RMS(Int)= 0.00072528 Iteration 3 RMS(Cart)= 0.00000698 RMS(Int)= 0.00072525 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06380 -0.00059 0.00000 -0.00109 -0.00109 2.06271 R2 2.66378 -0.00369 0.00000 0.00378 0.00395 2.66774 R3 2.81600 -0.00313 0.00000 -0.02152 -0.02183 2.79417 R4 4.15790 0.00235 0.00000 -0.08918 -0.08929 4.06862 R5 2.06638 -0.00069 0.00000 -0.00123 -0.00123 2.06515 R6 2.82065 -0.00280 0.00000 -0.01874 -0.01848 2.80216 R7 4.11554 0.00339 0.00000 -0.04073 -0.04113 4.07441 R8 2.66933 -0.00349 0.00000 -0.01496 -0.01528 2.65405 R9 2.30889 -0.00441 0.00000 -0.00878 -0.00878 2.30010 R10 4.66929 -0.00063 0.00000 -0.02290 -0.02247 4.64682 R11 2.66816 -0.00314 0.00000 -0.01166 -0.01174 2.65643 R12 2.30810 -0.00295 0.00000 -0.00538 -0.00538 2.30272 R13 2.07530 0.00141 0.00000 0.01007 0.01007 2.08537 R14 2.62174 0.00350 0.00000 0.05087 0.05097 2.67271 R15 2.63271 0.00838 0.00000 0.03405 0.03429 2.66701 R16 2.08122 0.00077 0.00000 0.00604 0.00604 2.08726 R17 2.81260 0.00155 0.00000 0.01633 0.01580 2.82840 R18 2.12401 -0.00013 0.00000 0.00508 0.00540 2.12941 R19 2.12706 0.00042 0.00000 0.00196 0.00196 2.12901 R20 2.86736 0.00480 0.00000 0.04376 0.04358 2.91095 R21 2.12440 -0.00005 0.00000 0.00579 0.00579 2.13018 R22 2.12703 0.00063 0.00000 0.00017 0.00017 2.12720 R23 2.81292 0.00095 0.00000 0.01293 0.01324 2.82615 R24 2.08202 0.00044 0.00000 0.00564 0.00564 2.08766 R25 2.62552 0.00233 0.00000 0.03773 0.03786 2.66338 R26 2.07546 0.00123 0.00000 0.00870 0.00870 2.08416 A1 2.20741 0.00017 0.00000 -0.00917 -0.01058 2.19683 A2 2.11142 -0.00015 0.00000 -0.01634 -0.01691 2.09451 A3 1.57276 -0.00057 0.00000 0.02997 0.03034 1.60311 A4 1.87377 -0.00017 0.00000 -0.00558 -0.00626 1.86751 A5 1.85760 0.00114 0.00000 0.02880 0.02842 1.88601 A6 1.69066 -0.00020 0.00000 0.00700 0.00722 1.69788 A7 2.20142 0.00039 0.00000 -0.00702 -0.00754 2.19388 A8 1.86328 -0.00047 0.00000 -0.00433 -0.00316 1.86011 A9 1.87915 0.00128 0.00000 -0.00177 -0.00211 1.87704 A10 2.09575 0.00026 0.00000 0.00445 0.00386 2.09961 A11 1.54345 -0.00089 0.00000 0.00826 0.00905 1.55250 A12 1.77301 -0.00066 0.00000 0.00731 0.00630 1.77931 A13 1.89750 0.00095 0.00000 0.01160 0.01093 1.90843 A14 2.35440 -0.00009 0.00000 -0.00427 -0.00409 2.35031 A15 1.61671 0.00095 0.00000 0.02110 0.02003 1.63674 A16 2.03120 -0.00086 0.00000 -0.00760 -0.00735 2.02386 A17 1.40082 0.00050 0.00000 0.07994 0.08025 1.48107 A18 1.66426 -0.00099 0.00000 -0.06076 -0.06066 1.60359 A19 1.90250 0.00090 0.00000 0.00790 0.00578 1.90828 A20 2.35319 -0.00014 0.00000 0.00091 -0.00373 2.34946 A21 2.02719 -0.00072 0.00000 -0.00506 -0.00968 2.01751 A22 1.88446 -0.00114 0.00000 -0.00874 -0.00700 1.87746 A23 2.10823 0.00045 0.00000 -0.00014 0.00007 2.10829 A24 2.09993 0.00042 0.00000 0.00532 0.00550 2.10543 A25 2.06157 -0.00092 0.00000 -0.00383 -0.00425 2.05731 A26 1.59092 -0.00020 0.00000 0.01361 0.01406 1.60498 A27 1.68973 0.00073 0.00000 0.02828 0.02851 1.71825 A28 1.76560 -0.00113 0.00000 0.00255 0.00184 1.76744 A29 2.10639 -0.00028 0.00000 -0.00649 -0.00694 2.09945 A30 2.09149 0.00046 0.00000 -0.01176 -0.01226 2.07923 A31 2.02284 0.00004 0.00000 0.00143 0.00126 2.02410 A32 1.92905 -0.00012 0.00000 -0.00207 -0.00290 1.92615 A33 1.87221 -0.00042 0.00000 -0.01027 -0.00953 1.86267 A34 1.98410 0.00028 0.00000 -0.00382 -0.00532 1.97878 A35 1.85979 -0.00002 0.00000 0.00975 0.00953 1.86931 A36 1.90911 -0.00019 0.00000 -0.01304 -0.01137 1.89774 A37 1.90504 0.00046 0.00000 0.02103 0.02106 1.92610 A38 1.85570 -0.00034 0.00000 -0.04235 -0.04299 1.81271 A39 1.92191 -0.00037 0.00000 -0.01196 -0.01152 1.91039 A40 1.90449 0.00059 0.00000 0.02662 0.02682 1.93130 A41 1.97634 0.00038 0.00000 0.00585 0.00383 1.98017 A42 1.85262 0.00005 0.00000 -0.00880 -0.00886 1.84376 A43 1.92893 -0.00028 0.00000 -0.02443 -0.02401 1.90492 A44 1.87465 -0.00036 0.00000 0.01334 0.01347 1.88812 A45 1.73072 -0.00101 0.00000 -0.03187 -0.03255 1.69817 A46 1.69750 0.00098 0.00000 0.04937 0.04949 1.74699 A47 1.64177 -0.00066 0.00000 -0.00204 -0.00150 1.64027 A48 2.02643 -0.00020 0.00000 -0.01937 -0.01871 2.00772 A49 2.08708 0.00084 0.00000 0.01694 0.01661 2.10369 A50 2.09732 -0.00036 0.00000 -0.00360 -0.00388 2.09344 A51 2.06206 -0.00064 0.00000 -0.00376 -0.00415 2.05792 A52 2.09883 0.00037 0.00000 0.00704 0.00724 2.10608 A53 2.10842 0.00026 0.00000 -0.00240 -0.00223 2.10619 D1 0.08276 -0.00029 0.00000 -0.09530 -0.09529 -0.01252 D2 2.70450 0.00009 0.00000 -0.10714 -0.10684 2.59765 D3 -1.68634 -0.00033 0.00000 -0.10150 -0.10199 -1.78833 D4 -2.61171 0.00012 0.00000 -0.01913 -0.01955 -2.63126 D5 0.01003 0.00050 0.00000 -0.03097 -0.03111 -0.02109 D6 1.90237 0.00008 0.00000 -0.02533 -0.02626 1.87612 D7 1.87598 -0.00003 0.00000 -0.03601 -0.03629 1.83968 D8 -1.78547 0.00034 0.00000 -0.04785 -0.04785 -1.83332 D9 0.10687 -0.00008 0.00000 -0.04221 -0.04300 0.06388 D10 -2.77809 0.00035 0.00000 0.09862 0.09840 -2.67969 D11 0.34885 -0.00002 0.00000 0.07353 0.07340 0.42226 D12 2.09826 -0.00048 0.00000 0.00724 0.00649 2.10475 D13 -0.05403 0.00006 0.00000 0.02950 0.02971 -0.02432 D14 3.07291 -0.00030 0.00000 0.00441 0.00472 3.07763 D15 -1.46086 -0.00077 0.00000 -0.06189 -0.06220 -1.52306 D16 1.85962 0.00117 0.00000 0.06174 0.06145 1.92107 D17 -1.29662 0.00080 0.00000 0.03665 0.03645 -1.26017 D18 1.10660 -0.00022 0.00000 0.04914 0.04956 1.15616 D19 -1.00694 0.00002 0.00000 0.05094 0.05097 -0.95597 D20 -3.06927 0.00004 0.00000 0.04069 0.04066 -3.02861 D21 -1.13341 -0.00045 0.00000 0.04083 0.04087 -1.09254 D22 3.03623 -0.00021 0.00000 0.04263 0.04228 3.07851 D23 0.97390 -0.00019 0.00000 0.03238 0.03198 1.00588 D24 -3.06054 -0.00047 0.00000 0.03742 0.03782 -3.02272 D25 1.10910 -0.00023 0.00000 0.03921 0.03923 1.14833 D26 -0.95323 -0.00021 0.00000 0.02897 0.02892 -0.92430 D27 0.03720 -0.00092 0.00000 0.02258 0.02283 0.06003 D28 -3.13299 0.00074 0.00000 0.19761 0.19738 -2.93561 D29 2.69669 -0.00051 0.00000 0.00773 0.00811 2.70480 D30 -0.47350 0.00115 0.00000 0.18276 0.18266 -0.29084 D31 -1.92911 -0.00190 0.00000 0.02302 0.02367 -1.90544 D32 1.18389 -0.00023 0.00000 0.19805 0.19822 1.38211 D33 -1.16928 0.00046 0.00000 0.03063 0.03014 -1.13914 D34 3.05397 0.00066 0.00000 0.04571 0.04565 3.09963 D35 0.93992 0.00100 0.00000 0.04187 0.04132 0.98124 D36 2.88660 0.00012 0.00000 0.03537 0.03521 2.92181 D37 0.82666 0.00031 0.00000 0.05046 0.05072 0.87738 D38 -1.28739 0.00065 0.00000 0.04662 0.04639 -1.24100 D39 0.78505 0.00011 0.00000 0.02834 0.02858 0.81363 D40 -1.27489 0.00030 0.00000 0.04342 0.04409 -1.23080 D41 2.89425 0.00064 0.00000 0.03958 0.03975 2.93400 D42 0.07718 -0.00070 0.00000 -0.01538 -0.01542 0.06177 D43 -3.05283 -0.00041 0.00000 0.00446 0.00436 -3.04847 D44 1.63899 0.00032 0.00000 0.03238 0.03211 1.67110 D45 -0.05054 0.00016 0.00000 0.07695 0.07661 0.02607 D46 -1.94503 -0.00065 0.00000 0.06940 0.06678 -1.87825 D47 2.31543 0.00008 0.00000 0.06662 0.06670 2.38213 D48 -0.07116 0.00102 0.00000 -0.00367 -0.00395 -0.07510 D49 3.09303 -0.00030 0.00000 -0.14202 -0.14159 2.95144 D50 -1.74872 -0.00070 0.00000 -0.02464 -0.02508 -1.77380 D51 -0.02740 0.00000 0.00000 0.01589 0.01579 -0.01162 D52 2.72672 0.00067 0.00000 -0.03383 -0.03345 2.69328 D53 1.21788 -0.00104 0.00000 -0.01540 -0.01588 1.20200 D54 2.93919 -0.00034 0.00000 0.02512 0.02499 2.96418 D55 -0.58987 0.00033 0.00000 -0.02460 -0.02424 -0.61411 D56 2.95988 0.00003 0.00000 0.00239 0.00227 2.96216 D57 -0.00500 0.00007 0.00000 -0.00295 -0.00302 -0.00802 D58 -0.00757 0.00036 0.00000 -0.00623 -0.00635 -0.01392 D59 -2.97246 0.00041 0.00000 -0.01158 -0.01165 -2.98410 D60 1.00595 0.00042 0.00000 0.04992 0.05021 1.05616 D61 3.02686 0.00009 0.00000 0.05462 0.05464 3.08151 D62 -1.14863 0.00056 0.00000 0.07153 0.07116 -1.07747 D63 2.71398 -0.00038 0.00000 0.06433 0.06448 2.77846 D64 -1.54830 -0.00071 0.00000 0.06903 0.06891 -1.47938 D65 0.55939 -0.00024 0.00000 0.08594 0.08543 0.64482 D66 -0.79719 0.00018 0.00000 0.01538 0.01571 -0.78147 D67 1.22372 -0.00015 0.00000 0.02008 0.02015 1.24387 D68 -2.95177 0.00032 0.00000 0.03699 0.03666 -2.91511 D69 -0.66619 -0.00092 0.00000 -0.05316 -0.05260 -0.71879 D70 -2.69484 -0.00035 0.00000 -0.04541 -0.04514 -2.73998 D71 1.53118 -0.00078 0.00000 -0.06886 -0.06935 1.46183 D72 2.18635 -0.00019 0.00000 -0.14473 -0.14499 2.04136 D73 -2.06994 0.00000 0.00000 -0.14673 -0.14689 -2.21683 D74 0.01691 0.00019 0.00000 -0.10774 -0.10780 -0.09089 D75 0.02094 -0.00009 0.00000 -0.12926 -0.12892 -0.10798 D76 2.04783 0.00010 0.00000 -0.13125 -0.13082 1.91701 D77 -2.14850 0.00029 0.00000 -0.09227 -0.09173 -2.24023 D78 -2.00768 -0.00022 0.00000 -0.14549 -0.14580 -2.15348 D79 0.01921 -0.00003 0.00000 -0.14748 -0.14770 -0.12849 D80 2.10606 0.00016 0.00000 -0.10849 -0.10861 1.99745 D81 1.15631 -0.00128 0.00000 0.06190 0.06173 1.21803 D82 2.95053 -0.00075 0.00000 0.09601 0.09598 3.04652 D83 -0.58954 -0.00012 0.00000 0.07911 0.07934 -0.51020 D84 -1.00931 -0.00085 0.00000 0.09216 0.09206 -0.91725 D85 0.78492 -0.00032 0.00000 0.12627 0.12631 0.91123 D86 -2.75515 0.00031 0.00000 0.10937 0.10967 -2.64548 D87 -3.02301 -0.00056 0.00000 0.10794 0.10770 -2.91531 D88 -1.22878 -0.00002 0.00000 0.14205 0.14196 -1.08682 D89 1.51433 0.00061 0.00000 0.12515 0.12531 1.63964 D90 -1.18496 0.00082 0.00000 0.01413 0.01456 -1.17041 D91 1.77891 0.00079 0.00000 0.02050 0.02086 1.79976 D92 0.61168 -0.00058 0.00000 -0.02087 -0.02126 0.59041 D93 -2.70764 -0.00061 0.00000 -0.01449 -0.01496 -2.72260 D94 -2.94473 0.00013 0.00000 -0.04180 -0.04179 -2.98651 D95 0.01914 0.00010 0.00000 -0.03543 -0.03549 -0.01635 Item Value Threshold Converged? Maximum Force 0.008377 0.000450 NO RMS Force 0.001238 0.000300 NO Maximum Displacement 0.309891 0.001800 NO RMS Displacement 0.059146 0.001200 NO Predicted change in Energy=-2.417784D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063715 -0.731296 2.735308 2 1 0 -0.931269 -1.355069 2.958273 3 6 0 -0.039795 0.680187 2.727718 4 1 0 -0.891238 1.333538 2.933758 5 6 0 1.290795 -1.184579 3.117575 6 6 0 1.327804 1.082325 3.136101 7 8 0 2.120155 -0.066593 3.304082 8 8 0 1.847780 2.133423 3.467268 9 8 0 1.802428 -2.268630 3.328639 10 6 0 -1.248957 -0.787741 0.403785 11 1 0 -2.180725 -1.376970 0.354776 12 6 0 -0.012584 -1.410736 0.692947 13 1 0 0.032227 -2.497595 0.884572 14 6 0 1.253513 -0.778261 0.205960 15 1 0 2.132334 -1.146665 0.807378 16 1 0 1.405590 -1.131003 -0.853157 17 6 0 1.227725 0.760995 0.259633 18 1 0 2.019758 1.125113 0.974324 19 1 0 1.498651 1.197829 -0.741816 20 6 0 -0.097344 1.320218 0.669623 21 1 0 -0.119630 2.416012 0.808161 22 6 0 -1.288275 0.622887 0.383572 23 1 0 -2.249973 1.157880 0.310918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091539 0.000000 3 C 1.411706 2.233864 0.000000 4 H 2.233320 2.689016 1.092829 0.000000 5 C 1.478611 2.234282 2.323749 3.337060 0.000000 6 C 2.320815 3.328052 1.482842 2.242365 2.267282 7 O 2.352577 3.330307 2.356960 3.341556 1.404463 8 O 3.520823 4.489072 2.494348 2.902873 3.382551 9 O 2.489563 2.906005 3.528514 4.515239 1.217163 10 C 2.616102 2.635944 3.002924 3.320927 3.737978 11 H 3.250471 2.887874 3.800832 3.957370 4.440892 12 C 2.153019 2.445155 2.917703 3.650248 2.762022 13 H 2.560125 2.556155 3.674326 4.441794 2.879984 14 C 2.852174 3.561068 3.187315 4.062085 2.940065 15 H 2.951623 3.749060 3.426841 4.451392 2.458991 16 H 3.898167 4.476396 4.265233 5.068542 3.972752 17 C 3.166025 4.052362 2.775712 3.459589 3.457899 18 H 3.299724 4.335426 2.741187 3.515213 3.234128 19 H 4.272343 5.110036 3.830462 4.386324 4.540261 20 C 2.911511 3.618081 2.156086 2.399323 3.767413 21 H 3.690876 4.416196 2.589239 2.507048 4.504102 22 C 2.977251 3.266320 2.656502 2.676959 4.170528 23 H 3.771788 3.881029 3.309683 2.959106 5.089349 6 7 8 9 10 6 C 0.000000 7 O 1.405720 0.000000 8 O 1.218545 2.222810 0.000000 9 O 3.389874 2.224977 4.404469 0.000000 10 C 4.195522 4.503632 5.244799 4.478701 0.000000 11 H 5.108197 5.377086 6.183795 5.050190 1.103532 12 C 3.739117 3.629508 4.870203 3.313174 1.414340 13 H 4.423091 4.015376 5.604720 3.026467 2.190020 14 C 3.471747 3.294829 4.412163 3.503374 2.510295 15 H 3.322442 2.720338 4.232607 2.779281 3.424156 16 H 4.562791 4.350427 5.433055 4.351907 2.957085 17 C 2.896090 3.278720 3.543578 4.350599 2.924606 18 H 2.270222 2.618781 2.694631 4.136124 3.830016 19 H 3.883397 4.284195 4.325924 5.355112 3.578302 20 C 2.858523 3.712266 3.503088 4.853796 2.416687 21 H 3.048457 4.172479 3.319850 5.656234 3.420955 22 C 3.825097 4.541162 4.650348 5.156232 1.411321 23 H 4.559371 5.436579 5.263631 6.104881 2.190000 11 12 13 14 15 11 H 0.000000 12 C 2.194614 0.000000 13 H 2.536461 1.104532 0.000000 14 C 3.489210 1.496724 2.215438 0.000000 15 H 4.342852 2.164141 2.498284 1.126833 0.000000 16 H 3.792263 2.116580 2.602577 1.126626 1.812672 17 C 4.024609 2.538217 3.526780 1.540407 2.181171 18 H 4.928317 3.261919 4.133080 2.190969 2.280684 19 H 4.622761 3.338711 4.295545 2.205290 2.880661 20 C 3.422635 2.732369 3.826054 2.538387 3.328056 21 H 4.340551 3.829978 4.916547 3.528674 4.214737 22 C 2.190143 2.420480 3.425220 2.907824 3.874466 23 H 2.536176 3.427776 4.347415 4.004257 4.976145 16 17 18 19 20 16 H 0.000000 17 C 2.202180 0.000000 18 H 2.967651 1.127245 0.000000 19 H 2.333349 1.125667 1.794987 0.000000 20 C 3.253638 1.495537 2.147796 2.134090 0.000000 21 H 4.203284 2.203481 2.504199 2.550536 1.104741 22 C 3.444204 2.522833 3.397690 3.060068 1.409401 23 H 4.467348 3.500647 4.321086 3.893845 2.188341 21 22 23 21 H 0.000000 22 C 2.182041 0.000000 23 H 2.523590 1.102888 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 -0.265613 -0.681700 -1.094967 2 1 0 0.081346 -1.293526 -1.929680 3 6 0 -0.299960 0.729197 -1.061724 4 1 0 0.027295 1.394166 -1.864841 5 6 0 -1.368514 -1.161379 -0.234846 6 6 0 -1.447561 1.104269 -0.200822 7 8 0 -2.031514 -0.059306 0.329406 8 8 0 -2.042150 2.142968 0.028137 9 8 0 -1.821775 -2.255955 0.044334 10 6 0 2.314939 -0.693020 -0.665302 11 1 0 2.918218 -1.266265 -1.390028 12 6 0 1.360217 -1.339412 0.153867 13 1 0 1.199646 -2.428900 0.068884 14 6 0 0.989079 -0.722541 1.466083 15 1 0 -0.009500 -1.111940 1.813878 16 1 0 1.757697 -1.066082 2.214743 17 6 0 0.932549 0.816248 1.423819 18 1 0 -0.119316 1.159412 1.639459 19 1 0 1.569548 1.259540 2.239202 20 6 0 1.378466 1.392659 0.117856 21 1 0 1.259816 2.487083 0.025057 22 6 0 2.328287 0.718201 -0.675464 23 1 0 2.947437 1.269711 -1.402686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2251254 0.8765601 0.6736013 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 470.4648465221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999116 -0.025882 0.003794 -0.032908 Ang= -4.82 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) = -0.470501042356E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004655033 -0.004731455 -0.008056191 2 1 -0.001500759 -0.000236018 -0.000329464 3 6 -0.006671316 0.005449077 -0.008162898 4 1 -0.000171126 0.000045151 0.001360517 5 6 0.001040332 -0.001206591 0.002823074 6 6 -0.002801243 0.002542234 0.011156018 7 8 0.005546162 0.000055784 0.000059963 8 8 0.003797085 0.007179198 -0.003751518 9 8 0.004532190 -0.009380721 0.000025270 10 6 0.012367029 0.014273713 0.002579980 11 1 0.003645135 0.002296123 0.000003436 12 6 -0.012141550 0.013347756 -0.000674557 13 1 -0.000349641 0.002340718 -0.000193566 14 6 -0.004474569 0.009832218 0.003133248 15 1 -0.002131515 -0.000142016 -0.001589818 16 1 0.000607856 0.002629941 0.001306839 17 6 -0.003887823 -0.009115310 0.000710229 18 1 0.000385380 -0.001001996 -0.003381674 19 1 -0.001488903 -0.003378611 -0.000022617 20 6 -0.005850399 -0.010618183 -0.001299545 21 1 -0.000769779 -0.002220243 0.001297701 22 6 0.011772910 -0.015908550 0.003133437 23 1 0.003199578 -0.002052221 -0.000127864 ------------------------------------------------------------------- Cartesian Forces: Max 0.015908550 RMS 0.005615240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022155806 RMS 0.003521147 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 --- -0.04040 -0.00131 0.00791 0.01271 0.01756 Eigenvalues --- 0.01932 0.02112 0.02133 0.02379 0.02882 Eigenvalues --- 0.03113 0.03421 0.03594 0.03664 0.03951 Eigenvalues --- 0.04482 0.04566 0.04959 0.05199 0.05716 Eigenvalues --- 0.06439 0.06877 0.07101 0.07286 0.08077 Eigenvalues --- 0.08298 0.08702 0.08811 0.09864 0.10316 Eigenvalues --- 0.11545 0.11702 0.12754 0.13966 0.15663 Eigenvalues --- 0.15849 0.17721 0.18849 0.19242 0.24752 Eigenvalues --- 0.24890 0.26519 0.27783 0.30247 0.31301 Eigenvalues --- 0.31311 0.31371 0.31469 0.32292 0.32683 Eigenvalues --- 0.32755 0.33057 0.33126 0.33696 0.34079 Eigenvalues --- 0.34175 0.37130 0.42220 0.43134 0.44563 Eigenvalues --- 0.46489 0.96199 0.972131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 R10 D2 D10 1 0.49409 0.45335 0.24339 0.18330 -0.18303 D11 D3 D12 D29 D52 1 -0.17499 0.14121 -0.13771 0.13644 0.13588 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01264 -0.01425 -0.00471 -0.04040 2 R2 0.06639 -0.13461 -0.00041 -0.00131 3 R3 -0.00149 -0.03376 -0.00044 0.00791 4 R4 -0.26441 0.49409 -0.00167 0.01271 5 R5 0.01238 -0.01311 -0.00168 0.01756 6 R6 0.00380 -0.02830 -0.00067 0.01932 7 R7 -0.28338 0.45335 -0.00032 0.02112 8 R8 -0.00067 -0.02551 0.00242 0.02133 9 R9 0.00130 -0.01712 0.00216 0.02379 10 R10 0.33675 0.24339 0.00091 0.02882 11 R11 -0.00690 -0.02769 0.00113 0.03113 12 R12 0.00103 -0.01390 -0.00025 0.03421 13 R13 -0.00356 0.00226 0.00014 0.03594 14 R14 0.05198 -0.08246 -0.00041 0.03664 15 R15 -0.03689 0.07975 -0.00269 0.03951 16 R16 0.00668 -0.00208 -0.00079 0.04482 17 R17 0.02366 -0.01827 -0.00155 0.04566 18 R18 0.01218 -0.00641 0.00001 0.04959 19 R19 -0.00245 0.00086 -0.00023 0.05199 20 R20 0.00384 -0.00376 0.00116 0.05716 21 R21 -0.00194 -0.00606 -0.00067 0.06439 22 R22 -0.00284 0.00721 -0.00135 0.06877 23 R23 0.02568 -0.02566 -0.00076 0.07101 24 R24 0.00664 -0.00491 -0.00103 0.07286 25 R25 0.05578 -0.08105 -0.00133 0.08077 26 R26 -0.00343 0.00249 0.00170 0.08298 27 A1 -0.06026 0.05073 -0.00179 0.08702 28 A2 -0.02289 0.01782 0.00087 0.08811 29 A3 0.11896 -0.08546 0.00180 0.09864 30 A4 -0.01259 0.01533 0.00144 0.10316 31 A5 0.00042 -0.01735 0.00102 0.11545 32 A6 0.05844 -0.05526 -0.00232 0.11702 33 A7 -0.05674 0.04790 -0.00155 0.12754 34 A8 -0.00811 0.01114 0.00022 0.13966 35 A9 0.00669 -0.00894 0.00042 0.15663 36 A10 -0.03227 0.01833 0.00015 0.15849 37 A11 0.11609 -0.09224 0.00105 0.17721 38 A12 0.05129 -0.03819 -0.00249 0.18849 39 A13 0.00667 -0.00109 -0.00067 0.19242 40 A14 -0.00112 0.00594 -0.00031 0.24752 41 A15 -0.05388 0.02578 -0.00605 0.24890 42 A16 -0.00543 -0.00460 0.00581 0.26519 43 A17 0.06069 -0.05113 -0.00525 0.27783 44 A18 0.00285 0.00734 -0.00101 0.30247 45 A19 0.00343 -0.00009 0.01159 0.31301 46 A20 -0.00224 0.00478 -0.00659 0.31311 47 A21 0.00044 -0.00154 0.00186 0.31371 48 A22 0.01128 -0.02509 -0.00398 0.31469 49 A23 -0.00566 0.00939 0.00304 0.32292 50 A24 0.02906 -0.02067 -0.00017 0.32683 51 A25 -0.02016 0.00927 -0.00320 0.32755 52 A26 0.06485 -0.05946 0.00048 0.33057 53 A27 0.02030 -0.04807 0.00009 0.33126 54 A28 0.08415 -0.02767 0.00455 0.33696 55 A29 -0.01541 0.02955 0.00003 0.34079 56 A30 -0.05031 0.02492 -0.00506 0.34175 57 A31 -0.00630 0.00348 -0.00273 0.37130 58 A32 0.00022 -0.01158 0.02955 0.42220 59 A33 0.01033 -0.00804 0.01378 0.43134 60 A34 -0.02709 0.02075 -0.02102 0.44563 61 A35 -0.00656 0.00177 -0.00493 0.46489 62 A36 0.02284 0.01430 -0.00069 0.96199 63 A37 0.00073 -0.01887 0.01305 0.97213 64 A38 -0.10555 0.02347 0.000001000.00000 65 A39 0.00644 0.02310 0.000001000.00000 66 A40 -0.00173 -0.01405 0.000001000.00000 67 A41 -0.01257 0.01052 0.000001000.00000 68 A42 0.00602 -0.01337 0.000001000.00000 69 A43 -0.00101 0.01348 0.000001000.00000 70 A44 0.00413 -0.02150 0.000001000.00000 71 A45 0.06355 -0.04275 0.000001000.00000 72 A46 0.02330 -0.05629 0.000001000.00000 73 A47 0.07176 -0.02523 0.000001000.00000 74 A48 -0.00164 0.02643 0.000001000.00000 75 A49 -0.04699 0.02120 0.000001000.00000 76 A50 -0.01851 0.00400 0.000001000.00000 77 A51 -0.01728 0.01537 0.000001000.00000 78 A52 0.02722 -0.02695 0.000001000.00000 79 A53 -0.00663 0.00642 0.000001000.00000 80 D1 0.00180 0.03503 0.000001000.00000 81 D2 -0.18713 0.18330 0.000001000.00000 82 D3 -0.12986 0.14121 0.000001000.00000 83 D4 0.19042 -0.12988 0.000001000.00000 84 D5 0.00148 0.01838 0.000001000.00000 85 D6 0.05875 -0.02371 0.000001000.00000 86 D7 0.12976 -0.06724 0.000001000.00000 87 D8 -0.05917 0.08102 0.000001000.00000 88 D9 -0.00190 0.03893 0.000001000.00000 89 D10 0.19305 -0.18303 0.000001000.00000 90 D11 0.19726 -0.17499 0.000001000.00000 91 D12 0.14711 -0.13771 0.000001000.00000 92 D13 0.00404 -0.01784 0.000001000.00000 93 D14 0.00826 -0.00981 0.000001000.00000 94 D15 -0.04189 0.02748 0.000001000.00000 95 D16 0.02339 -0.05351 0.000001000.00000 96 D17 0.02760 -0.04547 0.000001000.00000 97 D18 -0.00332 -0.03706 0.000001000.00000 98 D19 -0.00281 -0.04945 0.000001000.00000 99 D20 -0.02587 -0.03056 0.000001000.00000 100 D21 0.00963 -0.04933 0.000001000.00000 101 D22 0.01014 -0.06171 0.000001000.00000 102 D23 -0.01292 -0.04283 0.000001000.00000 103 D24 -0.00001 -0.03954 0.000001000.00000 104 D25 0.00050 -0.05193 0.000001000.00000 105 D26 -0.02256 -0.03304 0.000001000.00000 106 D27 -0.00643 -0.01316 0.000001000.00000 107 D28 -0.02153 -0.04168 0.000001000.00000 108 D29 -0.19257 0.13644 0.000001000.00000 109 D30 -0.20767 0.10792 0.000001000.00000 110 D31 -0.03200 0.00843 0.000001000.00000 111 D32 -0.04709 -0.02009 0.000001000.00000 112 D33 0.01651 -0.04654 0.000001000.00000 113 D34 -0.00415 -0.04950 0.000001000.00000 114 D35 -0.00745 -0.03660 0.000001000.00000 115 D36 0.03129 -0.06051 0.000001000.00000 116 D37 0.01063 -0.06348 0.000001000.00000 117 D38 0.00732 -0.05058 0.000001000.00000 118 D39 0.03175 -0.05364 0.000001000.00000 119 D40 0.01109 -0.05660 0.000001000.00000 120 D41 0.00778 -0.04370 0.000001000.00000 121 D42 -0.00740 0.00836 0.000001000.00000 122 D43 -0.01078 0.00175 0.000001000.00000 123 D44 -0.04406 0.01805 0.000001000.00000 124 D45 0.05959 -0.02317 0.000001000.00000 125 D46 0.04664 -0.01822 0.000001000.00000 126 D47 0.05277 -0.01335 0.000001000.00000 127 D48 0.00817 0.00370 0.000001000.00000 128 D49 0.01975 0.02674 0.000001000.00000 129 D50 -0.05667 0.07351 0.000001000.00000 130 D51 0.00376 -0.01401 0.000001000.00000 131 D52 -0.18314 0.13588 0.000001000.00000 132 D53 -0.03197 0.05790 0.000001000.00000 133 D54 0.02846 -0.02963 0.000001000.00000 134 D55 -0.15844 0.12026 0.000001000.00000 135 D56 0.00763 -0.04872 0.000001000.00000 136 D57 -0.01319 -0.01572 0.000001000.00000 137 D58 -0.01358 -0.03611 0.000001000.00000 138 D59 -0.03440 -0.00311 0.000001000.00000 139 D60 0.07806 0.01911 0.000001000.00000 140 D61 0.07618 0.01073 0.000001000.00000 141 D62 0.06745 -0.00563 0.000001000.00000 142 D63 0.19017 -0.06037 0.000001000.00000 143 D64 0.18829 -0.06874 0.000001000.00000 144 D65 0.17956 -0.08511 0.000001000.00000 145 D66 0.00952 0.08932 0.000001000.00000 146 D67 0.00764 0.08095 0.000001000.00000 147 D68 -0.00109 0.06458 0.000001000.00000 148 D69 0.00433 -0.05168 0.000001000.00000 149 D70 -0.00437 -0.03709 0.000001000.00000 150 D71 -0.01394 -0.02344 0.000001000.00000 151 D72 -0.04454 0.02342 0.000001000.00000 152 D73 -0.03442 0.01275 0.000001000.00000 153 D74 -0.03928 -0.01821 0.000001000.00000 154 D75 -0.04306 0.01352 0.000001000.00000 155 D76 -0.03293 0.00285 0.000001000.00000 156 D77 -0.03780 -0.02811 0.000001000.00000 157 D78 -0.04904 0.01371 0.000001000.00000 158 D79 -0.03891 0.00304 0.000001000.00000 159 D80 -0.04378 -0.02792 0.000001000.00000 160 D81 -0.00779 0.04663 0.000001000.00000 161 D82 0.05103 -0.03248 0.000001000.00000 162 D83 -0.12137 0.09811 0.000001000.00000 163 D84 -0.00671 -0.00022 0.000001000.00000 164 D85 0.05210 -0.07932 0.000001000.00000 165 D86 -0.12029 0.05127 0.000001000.00000 166 D87 -0.01548 0.01996 0.000001000.00000 167 D88 0.04334 -0.05915 0.000001000.00000 168 D89 -0.12906 0.07145 0.000001000.00000 169 D90 0.04698 -0.01218 0.000001000.00000 170 D91 0.07128 -0.04861 0.000001000.00000 171 D92 0.15708 -0.07401 0.000001000.00000 172 D93 0.18138 -0.11044 0.000001000.00000 173 D94 -0.02025 0.06846 0.000001000.00000 174 D95 0.00405 0.03204 0.000001000.00000 RFO step: Lambda0=5.426377834D-04 Lambda=-6.19092205D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06473292 RMS(Int)= 0.00261919 Iteration 2 RMS(Cart)= 0.00298803 RMS(Int)= 0.00079439 Iteration 3 RMS(Cart)= 0.00000694 RMS(Int)= 0.00079436 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06271 0.00126 0.00000 0.00268 0.00268 2.06539 R2 2.66774 0.00218 0.00000 -0.00903 -0.00991 2.65783 R3 2.79417 0.00780 0.00000 0.02872 0.02849 2.82266 R4 4.06862 -0.00579 0.00000 0.02740 0.02727 4.09589 R5 2.06515 0.00042 0.00000 -0.00192 -0.00192 2.06323 R6 2.80216 0.00633 0.00000 0.01400 0.01357 2.81573 R7 4.07441 -0.00353 0.00000 0.08258 0.08254 4.15696 R8 2.65405 0.00723 0.00000 0.01366 0.01402 2.66807 R9 2.30010 0.01026 0.00000 0.00927 0.00927 2.30938 R10 4.64682 0.00094 0.00000 0.14619 0.14624 4.79306 R11 2.65643 0.00752 0.00000 0.01700 0.01687 2.67330 R12 2.30272 0.00679 0.00000 0.00548 0.00548 2.30820 R13 2.08537 -0.00430 0.00000 -0.01357 -0.01357 2.07180 R14 2.67271 -0.01786 0.00000 -0.06580 -0.06541 2.60730 R15 2.66701 -0.02216 0.00000 -0.04838 -0.04742 2.61959 R16 2.08726 -0.00235 0.00000 -0.00837 -0.00837 2.07889 R17 2.82840 -0.00692 0.00000 -0.02771 -0.02816 2.80024 R18 2.12941 -0.00069 0.00000 -0.00921 -0.00846 2.12095 R19 2.12901 -0.00197 0.00000 -0.00669 -0.00669 2.12233 R20 2.91095 -0.01632 0.00000 -0.06817 -0.06835 2.84260 R21 2.13018 -0.00220 0.00000 -0.00912 -0.00912 2.12106 R22 2.12720 -0.00165 0.00000 -0.00558 -0.00558 2.12162 R23 2.82615 -0.00548 0.00000 -0.02382 -0.02405 2.80210 R24 2.08766 -0.00202 0.00000 -0.00721 -0.00721 2.08045 R25 2.66338 -0.01447 0.00000 -0.05939 -0.05887 2.60451 R26 2.08416 -0.00378 0.00000 -0.01151 -0.01151 2.07264 A1 2.19683 -0.00077 0.00000 -0.00013 -0.00041 2.19642 A2 2.09451 0.00053 0.00000 0.00448 0.00539 2.09989 A3 1.60311 0.00040 0.00000 -0.01764 -0.01709 1.58602 A4 1.86751 0.00078 0.00000 0.00551 0.00490 1.87241 A5 1.88601 -0.00190 0.00000 0.00624 0.00590 1.89191 A6 1.69788 0.00057 0.00000 -0.00608 -0.00665 1.69123 A7 2.19388 -0.00053 0.00000 0.01518 0.01484 2.20872 A8 1.86011 0.00200 0.00000 0.00346 0.00300 1.86311 A9 1.87704 -0.00440 0.00000 -0.02861 -0.02993 1.84711 A10 2.09961 -0.00118 0.00000 0.00434 0.00417 2.10377 A11 1.55250 0.00251 0.00000 -0.01704 -0.01638 1.53611 A12 1.77931 0.00100 0.00000 0.00450 0.00533 1.78463 A13 1.90843 -0.00191 0.00000 -0.01171 -0.01275 1.89568 A14 2.35031 0.00046 0.00000 0.00529 0.00512 2.35543 A15 1.63674 -0.00304 0.00000 0.01428 0.01239 1.64913 A16 2.02386 0.00148 0.00000 0.00716 0.00815 2.03200 A17 1.48107 0.00128 0.00000 0.07976 0.08000 1.56107 A18 1.60359 0.00096 0.00000 -0.09115 -0.08962 1.51397 A19 1.90828 -0.00210 0.00000 -0.00692 -0.00937 1.89891 A20 2.34946 0.00046 0.00000 0.00669 0.00588 2.35534 A21 2.01751 0.00213 0.00000 0.01160 0.01080 2.02831 A22 1.87746 0.00118 0.00000 0.00315 0.00298 1.88044 A23 2.10829 -0.00114 0.00000 0.00268 0.00310 2.11140 A24 2.10543 -0.00105 0.00000 -0.00448 -0.00406 2.10137 A25 2.05731 0.00235 0.00000 0.00313 0.00228 2.05960 A26 1.60498 0.00008 0.00000 -0.00138 -0.00136 1.60362 A27 1.71825 -0.00194 0.00000 -0.01286 -0.01191 1.70634 A28 1.76744 0.00292 0.00000 0.01903 0.01783 1.78528 A29 2.09945 0.00094 0.00000 0.00510 0.00552 2.10497 A30 2.07923 -0.00119 0.00000 -0.01069 -0.01045 2.06878 A31 2.02410 -0.00018 0.00000 0.00360 0.00309 2.02719 A32 1.92615 0.00027 0.00000 0.01005 0.00884 1.93498 A33 1.86267 0.00083 0.00000 -0.00821 -0.00760 1.85507 A34 1.97878 -0.00024 0.00000 0.00146 -0.00048 1.97830 A35 1.86931 -0.00004 0.00000 0.00951 0.00941 1.87873 A36 1.89774 0.00139 0.00000 0.01594 0.01777 1.91551 A37 1.92610 -0.00224 0.00000 -0.02898 -0.02871 1.89739 A38 1.81271 0.00114 0.00000 -0.06946 -0.07177 1.74094 A39 1.91039 0.00059 0.00000 -0.00385 -0.00301 1.90738 A40 1.93130 -0.00215 0.00000 -0.01854 -0.01787 1.91344 A41 1.98017 -0.00125 0.00000 -0.00175 -0.00439 1.97578 A42 1.84376 -0.00004 0.00000 -0.01192 -0.01262 1.83114 A43 1.90492 0.00144 0.00000 0.02138 0.02168 1.92661 A44 1.88812 0.00155 0.00000 0.01456 0.01579 1.90391 A45 1.69817 0.00371 0.00000 -0.00989 -0.01054 1.68764 A46 1.74699 -0.00251 0.00000 0.00646 0.00660 1.75359 A47 1.64027 -0.00043 0.00000 -0.02256 -0.02227 1.61800 A48 2.00772 0.00093 0.00000 0.00471 0.00522 2.01293 A49 2.10369 -0.00251 0.00000 0.01164 0.01060 2.11428 A50 2.09344 0.00123 0.00000 -0.00515 -0.00492 2.08852 A51 2.05792 0.00277 0.00000 0.01030 0.00961 2.06752 A52 2.10608 -0.00151 0.00000 -0.00989 -0.00951 2.09657 A53 2.10619 -0.00108 0.00000 -0.00039 -0.00008 2.10612 D1 -0.01252 0.00020 0.00000 -0.08876 -0.08887 -0.10140 D2 2.59765 0.00051 0.00000 -0.04512 -0.04475 2.55290 D3 -1.78833 0.00065 0.00000 -0.05058 -0.04998 -1.83831 D4 -2.63126 -0.00108 0.00000 -0.10946 -0.11028 -2.74154 D5 -0.02109 -0.00077 0.00000 -0.06582 -0.06615 -0.08724 D6 1.87612 -0.00063 0.00000 -0.07128 -0.07138 1.80474 D7 1.83968 -0.00129 0.00000 -0.10736 -0.10717 1.73251 D8 -1.83332 -0.00098 0.00000 -0.06373 -0.06305 -1.89637 D9 0.06388 -0.00084 0.00000 -0.06918 -0.06828 -0.00440 D10 -2.67969 -0.00035 0.00000 0.00021 -0.00022 -2.67991 D11 0.42226 0.00102 0.00000 0.02506 0.02541 0.44767 D12 2.10475 -0.00058 0.00000 -0.08887 -0.08842 2.01633 D13 -0.02432 0.00037 0.00000 0.01778 0.01769 -0.00662 D14 3.07763 0.00175 0.00000 0.04263 0.04333 3.12096 D15 -1.52306 0.00014 0.00000 -0.07130 -0.07050 -1.59356 D16 1.92107 -0.00125 0.00000 0.02361 0.02277 1.94384 D17 -1.26017 0.00012 0.00000 0.04847 0.04840 -1.21177 D18 1.15616 0.00057 0.00000 0.04688 0.04760 1.20376 D19 -0.95597 -0.00015 0.00000 0.04361 0.04373 -0.91225 D20 -3.02861 -0.00018 0.00000 0.03847 0.03928 -2.98933 D21 -1.09254 0.00182 0.00000 0.05297 0.05385 -1.03869 D22 3.07851 0.00109 0.00000 0.04970 0.04998 3.12849 D23 1.00588 0.00107 0.00000 0.04456 0.04553 1.05141 D24 -3.02272 0.00124 0.00000 0.04779 0.04967 -2.97305 D25 1.14833 0.00051 0.00000 0.04452 0.04580 1.19412 D26 -0.92430 0.00049 0.00000 0.03938 0.04135 -0.88296 D27 0.06003 0.00088 0.00000 0.09368 0.09382 0.15385 D28 -2.93561 -0.00373 0.00000 -0.01105 -0.01142 -2.94703 D29 2.70480 0.00133 0.00000 0.13846 0.13869 2.84349 D30 -0.29084 -0.00327 0.00000 0.03374 0.03345 -0.25739 D31 -1.90544 0.00461 0.00000 0.12212 0.12356 -1.78188 D32 1.38211 0.00000 0.00000 0.01740 0.01832 1.40042 D33 -1.13914 0.00015 0.00000 0.04987 0.05063 -1.08851 D34 3.09963 -0.00120 0.00000 0.04606 0.04648 -3.13708 D35 0.98124 -0.00190 0.00000 0.05582 0.05588 1.03712 D36 2.92181 0.00071 0.00000 0.04638 0.04658 2.96839 D37 0.87738 -0.00065 0.00000 0.04258 0.04243 0.91982 D38 -1.24100 -0.00134 0.00000 0.05234 0.05184 -1.18917 D39 0.81363 0.00123 0.00000 0.04546 0.04562 0.85924 D40 -1.23080 -0.00013 0.00000 0.04166 0.04147 -1.18933 D41 2.93400 -0.00082 0.00000 0.05141 0.05087 2.98487 D42 0.06177 0.00021 0.00000 0.04098 0.04138 0.10314 D43 -3.04847 -0.00087 0.00000 0.02127 0.02109 -3.02738 D44 1.67110 -0.00243 0.00000 0.08479 0.08222 1.75332 D45 0.02607 0.00027 0.00000 0.10961 0.10852 0.13460 D46 -1.87825 0.00192 0.00000 0.11933 0.11692 -1.76133 D47 2.38213 0.00052 0.00000 0.10505 0.10628 2.48841 D48 -0.07510 -0.00064 0.00000 -0.08266 -0.08279 -0.15790 D49 2.95144 0.00291 0.00000 -0.00021 0.00014 2.95158 D50 -1.77380 0.00190 0.00000 0.02191 0.02106 -1.75273 D51 -0.01162 -0.00018 0.00000 0.00682 0.00712 -0.00450 D52 2.69328 -0.00132 0.00000 0.00255 0.00310 2.69638 D53 1.20200 0.00287 0.00000 0.03051 0.02993 1.23193 D54 2.96418 0.00079 0.00000 0.01542 0.01598 2.98016 D55 -0.61411 -0.00036 0.00000 0.01115 0.01197 -0.60214 D56 2.96216 0.00098 0.00000 -0.01700 -0.01699 2.94517 D57 -0.00802 -0.00008 0.00000 -0.01715 -0.01721 -0.02523 D58 -0.01392 0.00003 0.00000 -0.02629 -0.02651 -0.04043 D59 -2.98410 -0.00104 0.00000 -0.02645 -0.02672 -3.01083 D60 1.05616 -0.00052 0.00000 0.09202 0.09325 1.14941 D61 3.08151 0.00003 0.00000 0.10387 0.10469 -3.09699 D62 -1.07747 -0.00236 0.00000 0.06275 0.06357 -1.01390 D63 2.77846 0.00097 0.00000 0.09863 0.09906 2.87752 D64 -1.47938 0.00152 0.00000 0.11048 0.11050 -1.36888 D65 0.64482 -0.00087 0.00000 0.06936 0.06938 0.71420 D66 -0.78147 0.00016 0.00000 0.09510 0.09602 -0.68546 D67 1.24387 0.00072 0.00000 0.10695 0.10746 1.35133 D68 -2.91511 -0.00167 0.00000 0.06583 0.06634 -2.84877 D69 -0.71879 0.00128 0.00000 -0.09050 -0.08903 -0.80781 D70 -2.73998 0.00019 0.00000 -0.09132 -0.09001 -2.82999 D71 1.46183 0.00211 0.00000 -0.07090 -0.07086 1.39097 D72 2.04136 0.00224 0.00000 -0.09880 -0.09937 1.94199 D73 -2.21683 0.00130 0.00000 -0.12626 -0.12633 -2.34316 D74 -0.09089 0.00082 0.00000 -0.12235 -0.12212 -0.21301 D75 -0.10798 0.00104 0.00000 -0.12452 -0.12393 -0.23191 D76 1.91701 0.00010 0.00000 -0.15198 -0.15089 1.76613 D77 -2.24023 -0.00038 0.00000 -0.14807 -0.14668 -2.38691 D78 -2.15348 0.00154 0.00000 -0.12887 -0.12905 -2.28253 D79 -0.12849 0.00060 0.00000 -0.15634 -0.15601 -0.28450 D80 1.99745 0.00012 0.00000 -0.15242 -0.15180 1.84565 D81 1.21803 0.00185 0.00000 0.08533 0.08516 1.30319 D82 3.04652 0.00116 0.00000 0.08874 0.08849 3.13500 D83 -0.51020 0.00063 0.00000 0.11551 0.11584 -0.39437 D84 -0.91725 0.00090 0.00000 0.07581 0.07605 -0.84120 D85 0.91123 0.00020 0.00000 0.07922 0.07938 0.99061 D86 -2.64548 -0.00032 0.00000 0.10599 0.10673 -2.53875 D87 -2.91531 -0.00063 0.00000 0.07103 0.07078 -2.84453 D88 -1.08682 -0.00132 0.00000 0.07444 0.07411 -1.01272 D89 1.63964 -0.00185 0.00000 0.10121 0.10146 1.74110 D90 -1.17041 -0.00331 0.00000 -0.01171 -0.01137 -1.18178 D91 1.79976 -0.00229 0.00000 -0.01253 -0.01211 1.78765 D92 0.59041 0.00032 0.00000 -0.03505 -0.03575 0.55467 D93 -2.72260 0.00134 0.00000 -0.03587 -0.03649 -2.75909 D94 -2.98651 -0.00037 0.00000 -0.00440 -0.00465 -2.99116 D95 -0.01635 0.00065 0.00000 -0.00522 -0.00539 -0.02173 Item Value Threshold Converged? Maximum Force 0.022156 0.000450 NO RMS Force 0.003521 0.000300 NO Maximum Displacement 0.264767 0.001800 NO RMS Displacement 0.065212 0.001200 NO Predicted change in Energy=-3.673414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051782 -0.723482 2.751014 2 1 0 -0.896811 -1.378764 2.977026 3 6 0 -0.075762 0.682768 2.755611 4 1 0 -0.952739 1.317662 2.896609 5 6 0 1.340622 -1.144637 3.090040 6 6 0 1.267363 1.133609 3.217049 7 8 0 2.126996 0.012031 3.282782 8 8 0 1.746206 2.201610 3.566348 9 8 0 1.905977 -2.217734 3.239341 10 6 0 -1.233182 -0.770565 0.427256 11 1 0 -2.173872 -1.333270 0.406066 12 6 0 -0.034660 -1.400664 0.692136 13 1 0 -0.002482 -2.482055 0.891590 14 6 0 1.213548 -0.795215 0.171358 15 1 0 2.113219 -1.237516 0.675980 16 1 0 1.265482 -1.067501 -0.916983 17 6 0 1.246318 0.703495 0.295964 18 1 0 2.016280 0.995305 1.058740 19 1 0 1.607839 1.154221 -0.666657 20 6 0 -0.071066 1.289974 0.641314 21 1 0 -0.085597 2.385647 0.747736 22 6 0 -1.243158 0.614720 0.377125 23 1 0 -2.193484 1.155630 0.291954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092955 0.000000 3 C 1.406462 2.230037 0.000000 4 H 2.235888 2.698205 1.091815 0.000000 5 C 1.493686 2.252486 2.336107 3.370436 0.000000 6 C 2.325106 3.324647 1.490022 2.250647 2.282959 7 O 2.360261 3.342336 2.362190 3.367280 1.411884 8 O 3.528980 4.489089 2.506739 2.917914 3.404224 9 O 2.510792 2.937397 3.546012 4.559469 1.222070 10 C 2.607254 2.642797 2.978764 3.246081 3.722205 11 H 3.220852 2.871025 3.739898 3.836849 4.426168 12 C 2.167452 2.442234 2.932628 3.618269 2.776129 13 H 2.559779 2.523117 3.673697 4.400107 2.902722 14 C 2.874166 3.558921 3.244244 4.072351 2.942269 15 H 3.042570 3.791444 3.578267 4.567300 2.536379 16 H 3.912511 4.464942 4.283728 5.015276 4.008470 17 C 3.122275 4.014586 2.792524 3.460695 3.351320 18 H 3.177247 4.219256 2.711769 3.506672 3.026887 19 H 4.237993 5.095656 3.843006 4.390915 4.412360 20 C 2.916369 3.641369 2.199766 2.421666 3.730476 21 H 3.698777 4.449561 2.632766 2.551506 4.470279 22 C 2.974140 3.294453 2.650404 2.631781 4.138981 23 H 3.763632 3.913327 3.282979 2.889625 5.060674 6 7 8 9 10 6 C 0.000000 7 O 1.414647 0.000000 8 O 1.221445 2.240462 0.000000 9 O 3.411719 2.241113 4.434306 0.000000 10 C 4.202565 4.478536 5.250188 4.456057 0.000000 11 H 5.082245 5.346288 6.152216 5.045284 1.096350 12 C 3.806966 3.657857 4.940542 3.304835 1.379725 13 H 4.482554 4.058687 5.670005 3.037107 2.158570 14 C 3.605481 3.341706 4.559676 3.451890 2.460199 15 H 3.576974 2.890844 4.507385 2.752199 3.387965 16 H 4.683494 4.421044 5.569420 4.359851 2.852801 17 C 2.952657 3.189797 3.631756 4.199072 2.887561 18 H 2.288734 2.434225 2.795749 3.884689 3.751809 19 H 3.898656 4.143934 4.362854 5.168732 3.601784 20 C 2.906932 3.666329 3.562216 4.791916 2.375322 21 H 3.081495 4.117777 3.366593 5.600499 3.373623 22 C 3.825850 4.490436 4.650340 5.111959 1.386227 23 H 4.531460 5.377678 5.228469 6.072254 2.156552 11 12 13 14 15 11 H 0.000000 12 C 2.159306 0.000000 13 H 2.504071 1.100102 0.000000 14 C 3.437906 1.481823 2.200657 0.000000 15 H 4.296647 2.154128 2.464053 1.122356 0.000000 16 H 3.694624 2.095383 2.622905 1.123086 1.812483 17 C 3.982239 2.495064 3.473039 1.504239 2.159504 18 H 4.837935 3.175125 4.024347 2.153553 2.267464 19 H 4.651846 3.327395 4.271272 2.158248 2.788994 20 C 3.370243 2.691364 3.780945 2.493814 3.340735 21 H 4.278782 3.787062 4.870537 3.483946 4.238780 22 C 2.159103 2.370964 3.375495 2.840011 3.845174 23 H 2.491591 3.369763 4.288683 3.927876 4.941894 16 17 18 19 20 16 H 0.000000 17 C 2.146634 0.000000 18 H 2.953362 1.122418 0.000000 19 H 2.261840 1.122715 1.780189 0.000000 20 C 3.126075 1.482810 2.148974 2.132590 0.000000 21 H 4.064596 2.192654 2.539225 2.526785 1.100925 22 C 3.286009 2.492380 3.351624 3.083622 1.378247 23 H 4.285824 3.469392 4.282030 3.920331 2.155170 21 22 23 21 H 0.000000 22 C 2.147902 0.000000 23 H 2.482714 1.096794 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 -0.249840 -0.627077 -1.137962 2 1 0 0.112804 -1.186727 -2.003890 3 6 0 -0.359183 0.772278 -1.048593 4 1 0 -0.018790 1.499630 -1.788292 5 6 0 -1.296237 -1.211736 -0.246712 6 6 0 -1.550297 1.056556 -0.199712 7 8 0 -2.006761 -0.156882 0.366359 8 8 0 -2.201778 2.054851 0.066570 9 8 0 -1.653867 -2.345374 0.036875 10 6 0 2.322042 -0.486641 -0.733646 11 1 0 2.932581 -0.937847 -1.524618 12 6 0 1.465919 -1.255055 0.028084 13 1 0 1.377570 -2.337300 -0.148447 14 6 0 1.112515 -0.784182 1.387932 15 1 0 0.219502 -1.337434 1.783055 16 1 0 1.987328 -1.035926 2.045693 17 6 0 0.865169 0.697824 1.460113 18 1 0 -0.224176 0.882654 1.657562 19 1 0 1.397128 1.126069 2.351244 20 6 0 1.299516 1.422658 0.241637 21 1 0 1.128592 2.510159 0.254384 22 6 0 2.250702 0.891532 -0.602588 23 1 0 2.824865 1.539012 -1.276432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2300542 0.8757333 0.6747833 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 470.9985985735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999181 -0.026848 -0.004892 -0.029882 Ang= -4.64 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) = -0.466297067236E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 0.003851652 0.000433947 0.004462890 2 1 0.000087987 -0.000527875 -0.002334342 3 6 0.000265922 -0.002839271 0.007548338 4 1 -0.000018664 -0.000096045 0.000787552 5 6 0.000268377 0.001612679 0.000439269 6 6 0.001410604 0.000536497 -0.002418701 7 8 -0.002969933 -0.000849840 0.004881246 8 8 -0.000965708 -0.003658722 -0.002976404 9 8 -0.001939580 0.004704596 -0.001423408 10 6 -0.012427037 -0.011865799 -0.001933141 11 1 -0.002865183 -0.001597928 0.000199667 12 6 0.004092803 -0.013445673 -0.000587293 13 1 0.000572837 -0.001965928 0.001347330 14 6 0.006201754 -0.007870858 -0.000934573 15 1 0.000574609 -0.001518362 0.000285237 16 1 0.002255796 -0.002535649 -0.002676005 17 6 0.006414122 0.008595275 0.000892498 18 1 0.002235409 0.002493248 0.000370415 19 1 -0.001567739 0.001174797 -0.002938375 20 6 0.007548679 0.013949028 -0.003292158 21 1 0.000476523 0.001659908 0.003053101 22 6 -0.010835343 0.011905445 -0.002534194 23 1 -0.002667889 0.001706530 -0.000218949 ------------------------------------------------------------------- Cartesian Forces: Max 0.013949028 RMS 0.004706149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018971106 RMS 0.003057272 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 --- -0.04328 -0.00259 0.00781 0.01231 0.01762 Eigenvalues --- 0.01928 0.02074 0.02143 0.02382 0.02852 Eigenvalues --- 0.03111 0.03391 0.03571 0.03676 0.04005 Eigenvalues --- 0.04544 0.04567 0.04987 0.05145 0.05757 Eigenvalues --- 0.06338 0.06999 0.07168 0.07341 0.07969 Eigenvalues --- 0.08359 0.08682 0.08779 0.09815 0.10355 Eigenvalues --- 0.11570 0.11784 0.12617 0.14049 0.15680 Eigenvalues --- 0.15863 0.17742 0.18717 0.19216 0.24896 Eigenvalues --- 0.24988 0.26304 0.27695 0.30256 0.31309 Eigenvalues --- 0.31370 0.31434 0.31591 0.32349 0.32684 Eigenvalues --- 0.32784 0.33058 0.33139 0.33727 0.34079 Eigenvalues --- 0.34205 0.37088 0.42743 0.43520 0.45348 Eigenvalues --- 0.46923 0.96199 0.972831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 R10 D10 D2 1 0.48621 0.46058 0.27017 -0.17193 0.16634 D11 D29 D12 D4 R2 1 -0.16228 0.15377 -0.14967 -0.14638 -0.13166 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01240 -0.01381 0.00493 -0.04328 2 R2 0.06730 -0.13166 0.00048 -0.00259 3 R3 -0.00514 -0.03283 -0.00064 0.00781 4 R4 -0.26675 0.48621 -0.00253 0.01231 5 R5 0.01264 -0.01308 -0.00177 0.01762 6 R6 0.00204 -0.02857 -0.00084 0.01928 7 R7 -0.29281 0.46058 0.00254 0.02074 8 R8 -0.00238 -0.02677 0.00039 0.02143 9 R9 0.00029 -0.01790 0.00090 0.02382 10 R10 0.31874 0.27017 -0.00042 0.02852 11 R11 -0.00926 -0.02820 0.00019 0.03111 12 R12 0.00043 -0.01480 -0.00222 0.03391 13 R13 -0.00209 0.00367 0.00076 0.03571 14 R14 0.05871 -0.07378 -0.00024 0.03676 15 R15 -0.03242 0.08809 -0.00163 0.04005 16 R16 0.00762 -0.00095 -0.00108 0.04544 17 R17 0.02500 -0.01180 -0.00058 0.04567 18 R18 0.01516 -0.00586 0.00039 0.04987 19 R19 -0.00173 0.00343 -0.00024 0.05145 20 R20 0.01265 0.00440 -0.00051 0.05757 21 R21 -0.00095 -0.00447 0.00037 0.06338 22 R22 -0.00224 0.00874 -0.00111 0.06999 23 R23 0.03149 -0.02063 0.00027 0.07168 24 R24 0.00745 -0.00372 -0.00114 0.07341 25 R25 0.06226 -0.07332 0.00041 0.07969 26 R26 -0.00219 0.00405 0.00012 0.08359 27 A1 -0.05811 0.04697 0.00064 0.08682 28 A2 -0.01961 0.01592 0.00051 0.08779 29 A3 0.11993 -0.08743 0.00016 0.09815 30 A4 -0.01519 0.01431 0.00268 0.10355 31 A5 -0.00003 -0.00979 0.00032 0.11570 32 A6 0.05977 -0.05352 -0.00201 0.11784 33 A7 -0.05411 0.04579 -0.00149 0.12617 34 A8 -0.00585 0.01056 -0.00019 0.14049 35 A9 0.00941 -0.01002 -0.00029 0.15680 36 A10 -0.03036 0.01573 -0.00004 0.15863 37 A11 0.11786 -0.09241 0.00001 0.17742 38 A12 0.04860 -0.03901 -0.00091 0.18717 39 A13 0.00941 -0.00070 0.00171 0.19216 40 A14 -0.00294 0.00572 0.00731 0.24896 41 A15 -0.06097 0.03339 -0.00002 0.24988 42 A16 -0.00645 -0.00491 -0.00346 0.26304 43 A17 0.05302 -0.03164 0.00194 0.27695 44 A18 0.01595 -0.01495 0.00130 0.30256 45 A19 0.00329 0.00007 0.00043 0.31309 46 A20 -0.00277 0.00411 0.00099 0.31370 47 A21 -0.00036 -0.00282 -0.00129 0.31434 48 A22 0.01132 -0.02498 0.00703 0.31591 49 A23 -0.00643 0.01126 -0.00537 0.32349 50 A24 0.02936 -0.01939 -0.00004 0.32684 51 A25 -0.01998 0.00621 0.00384 0.32784 52 A26 0.06631 -0.05745 -0.00008 0.33058 53 A27 0.02278 -0.04772 0.00114 0.33139 54 A28 0.08089 -0.02588 -0.00261 0.33727 55 A29 -0.01628 0.03006 0.00018 0.34079 56 A30 -0.04962 0.02295 0.00341 0.34205 57 A31 -0.00707 0.00387 0.00028 0.37088 58 A32 -0.00218 -0.01162 -0.00852 0.42743 59 A33 0.01230 -0.00876 0.01372 0.43520 60 A34 -0.02939 0.01921 0.02175 0.45348 61 A35 -0.00847 0.00344 0.02405 0.46923 62 A36 0.02488 0.01640 -0.00040 0.96199 63 A37 0.00313 -0.02062 -0.00732 0.97283 64 A38 -0.09458 0.00282 0.000001000.00000 65 A39 0.00777 0.02307 0.000001000.00000 66 A40 -0.00122 -0.01290 0.000001000.00000 67 A41 -0.01092 0.00621 0.000001000.00000 68 A42 0.00765 -0.01490 0.000001000.00000 69 A43 -0.00456 0.01483 0.000001000.00000 70 A44 0.00269 -0.01825 0.000001000.00000 71 A45 0.06423 -0.04826 0.000001000.00000 72 A46 0.02199 -0.05141 0.000001000.00000 73 A47 0.07372 -0.02796 0.000001000.00000 74 A48 -0.00140 0.02588 0.000001000.00000 75 A49 -0.04488 0.02207 0.000001000.00000 76 A50 -0.01693 0.00146 0.000001000.00000 77 A51 -0.01725 0.01493 0.000001000.00000 78 A52 0.02764 -0.02655 0.000001000.00000 79 A53 -0.00710 0.00664 0.000001000.00000 80 D1 0.01305 0.01250 0.000001000.00000 81 D2 -0.18260 0.16634 0.000001000.00000 82 D3 -0.12673 0.12282 0.000001000.00000 83 D4 0.20419 -0.14638 0.000001000.00000 84 D5 0.00854 0.00745 0.000001000.00000 85 D6 0.06441 -0.03606 0.000001000.00000 86 D7 0.14316 -0.08809 0.000001000.00000 87 D8 -0.05249 0.06574 0.000001000.00000 88 D9 0.00338 0.02223 0.000001000.00000 89 D10 0.19389 -0.17193 0.000001000.00000 90 D11 0.19612 -0.16228 0.000001000.00000 91 D12 0.15759 -0.14967 0.000001000.00000 92 D13 0.00208 -0.01287 0.000001000.00000 93 D14 0.00431 -0.00323 0.000001000.00000 94 D15 -0.03422 0.00939 0.000001000.00000 95 D16 0.02108 -0.04029 0.000001000.00000 96 D17 0.02331 -0.03065 0.000001000.00000 97 D18 -0.00859 -0.02118 0.000001000.00000 98 D19 -0.00670 -0.03565 0.000001000.00000 99 D20 -0.02899 -0.01710 0.000001000.00000 100 D21 0.00243 -0.03146 0.000001000.00000 101 D22 0.00432 -0.04593 0.000001000.00000 102 D23 -0.01797 -0.02737 0.000001000.00000 103 D24 -0.00510 -0.02296 0.000001000.00000 104 D25 -0.00321 -0.03743 0.000001000.00000 105 D26 -0.02550 -0.01888 0.000001000.00000 106 D27 -0.01610 0.00086 0.000001000.00000 107 D28 -0.02136 -0.04379 0.000001000.00000 108 D29 -0.20612 0.15377 0.000001000.00000 109 D30 -0.21138 0.10912 0.000001000.00000 110 D31 -0.04412 0.02402 0.000001000.00000 111 D32 -0.04938 -0.02062 0.000001000.00000 112 D33 0.01155 -0.02921 0.000001000.00000 113 D34 -0.00927 -0.03148 0.000001000.00000 114 D35 -0.01342 -0.01768 0.000001000.00000 115 D36 0.02793 -0.04513 0.000001000.00000 116 D37 0.00710 -0.04741 0.000001000.00000 117 D38 0.00296 -0.03361 0.000001000.00000 118 D39 0.02741 -0.03635 0.000001000.00000 119 D40 0.00658 -0.03863 0.000001000.00000 120 D41 0.00243 -0.02482 0.000001000.00000 121 D42 -0.01138 0.01176 0.000001000.00000 122 D43 -0.01315 0.00405 0.000001000.00000 123 D44 -0.05770 0.03632 0.000001000.00000 124 D45 0.04389 0.00486 0.000001000.00000 125 D46 0.03121 0.00754 0.000001000.00000 126 D47 0.04193 0.00971 0.000001000.00000 127 D48 0.01582 -0.00537 0.000001000.00000 128 D49 0.01989 0.03001 0.000001000.00000 129 D50 -0.06058 0.07280 0.000001000.00000 130 D51 0.00405 -0.01371 0.000001000.00000 131 D52 -0.18277 0.13134 0.000001000.00000 132 D53 -0.03667 0.05720 0.000001000.00000 133 D54 0.02796 -0.02931 0.000001000.00000 134 D55 -0.15887 0.11574 0.000001000.00000 135 D56 0.01008 -0.05187 0.000001000.00000 136 D57 -0.01064 -0.02006 0.000001000.00000 137 D58 -0.01036 -0.03922 0.000001000.00000 138 D59 -0.03108 -0.00741 0.000001000.00000 139 D60 0.07092 0.03795 0.000001000.00000 140 D61 0.06677 0.03099 0.000001000.00000 141 D62 0.06176 0.01088 0.000001000.00000 142 D63 0.18120 -0.03788 0.000001000.00000 143 D64 0.17705 -0.04484 0.000001000.00000 144 D65 0.17203 -0.06495 0.000001000.00000 145 D66 0.00089 0.10709 0.000001000.00000 146 D67 -0.00326 0.10013 0.000001000.00000 147 D68 -0.00827 0.08002 0.000001000.00000 148 D69 0.01854 -0.06614 0.000001000.00000 149 D70 0.00988 -0.05138 0.000001000.00000 150 D71 -0.00274 -0.03773 0.000001000.00000 151 D72 -0.03348 -0.00494 0.000001000.00000 152 D73 -0.02073 -0.01707 0.000001000.00000 153 D74 -0.02569 -0.04570 0.000001000.00000 154 D75 -0.02826 -0.01642 0.000001000.00000 155 D76 -0.01551 -0.02855 0.000001000.00000 156 D77 -0.02047 -0.05718 0.000001000.00000 157 D78 -0.03402 -0.01791 0.000001000.00000 158 D79 -0.02127 -0.03004 0.000001000.00000 159 D80 -0.02623 -0.05867 0.000001000.00000 160 D81 -0.01500 0.06034 0.000001000.00000 161 D82 0.04307 -0.01669 0.000001000.00000 162 D83 -0.13365 0.11926 0.000001000.00000 163 D84 -0.01386 0.01466 0.000001000.00000 164 D85 0.04421 -0.06237 0.000001000.00000 165 D86 -0.13251 0.07359 0.000001000.00000 166 D87 -0.02206 0.03475 0.000001000.00000 167 D88 0.03601 -0.04228 0.000001000.00000 168 D89 -0.14071 0.09368 0.000001000.00000 169 D90 0.04784 -0.01039 0.000001000.00000 170 D91 0.07220 -0.04575 0.000001000.00000 171 D92 0.16256 -0.08129 0.000001000.00000 172 D93 0.18692 -0.11665 0.000001000.00000 173 D94 -0.01869 0.06598 0.000001000.00000 174 D95 0.00567 0.03063 0.000001000.00000 RFO step: Lambda0=5.543683690D-04 Lambda=-4.91483790D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06486640 RMS(Int)= 0.00255231 Iteration 2 RMS(Cart)= 0.00303353 RMS(Int)= 0.00071775 Iteration 3 RMS(Cart)= 0.00000549 RMS(Int)= 0.00071773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06539 -0.00023 0.00000 -0.00130 -0.00130 2.06408 R2 2.65783 0.00280 0.00000 0.00316 0.00249 2.66032 R3 2.82266 -0.00229 0.00000 -0.00856 -0.00846 2.81420 R4 4.09589 0.00416 0.00000 0.02260 0.02238 4.11827 R5 2.06323 0.00006 0.00000 0.00120 0.00120 2.06444 R6 2.81573 -0.00227 0.00000 -0.00068 -0.00145 2.81428 R7 4.15696 0.00595 0.00000 -0.02753 -0.02786 4.12909 R8 2.66807 -0.00297 0.00000 -0.00266 -0.00222 2.66585 R9 2.30938 -0.00520 0.00000 -0.00230 -0.00230 2.30708 R10 4.79306 0.00196 0.00000 -0.09028 -0.08994 4.70312 R11 2.67330 -0.00287 0.00000 -0.00540 -0.00593 2.66736 R12 2.30820 -0.00443 0.00000 -0.00131 -0.00131 2.30689 R13 2.07180 0.00327 0.00000 0.00427 0.00427 2.07607 R14 2.60730 0.01564 0.00000 0.01771 0.01809 2.62539 R15 2.61959 0.01897 0.00000 0.01567 0.01642 2.63601 R16 2.07889 0.00219 0.00000 0.00277 0.00277 2.08166 R17 2.80024 0.01015 0.00000 0.01121 0.01060 2.81084 R18 2.12095 0.00058 0.00000 0.00192 0.00275 2.12369 R19 2.12233 0.00331 0.00000 0.00342 0.00342 2.12575 R20 2.84260 0.01600 0.00000 0.02454 0.02455 2.86715 R21 2.12106 0.00243 0.00000 0.00233 0.00233 2.12339 R22 2.12162 0.00249 0.00000 0.00389 0.00389 2.12551 R23 2.80210 0.00758 0.00000 0.00906 0.00934 2.81144 R24 2.08045 0.00194 0.00000 0.00185 0.00185 2.08230 R25 2.60451 0.01512 0.00000 0.01972 0.02005 2.62456 R26 2.07264 0.00317 0.00000 0.00355 0.00355 2.07619 A1 2.19642 0.00076 0.00000 0.00401 0.00399 2.20041 A2 2.09989 0.00034 0.00000 0.00304 0.00386 2.10375 A3 1.58602 -0.00201 0.00000 -0.00437 -0.00407 1.58195 A4 1.87241 -0.00134 0.00000 0.00036 -0.00037 1.87204 A5 1.89191 0.00254 0.00000 -0.01479 -0.01523 1.87668 A6 1.69123 0.00017 0.00000 0.00550 0.00533 1.69657 A7 2.20872 0.00080 0.00000 -0.00546 -0.00537 2.20335 A8 1.86311 -0.00093 0.00000 0.00117 0.00098 1.86409 A9 1.84711 0.00249 0.00000 0.02156 0.02054 1.86765 A10 2.10377 0.00029 0.00000 -0.00423 -0.00419 2.09958 A11 1.53611 -0.00115 0.00000 0.00438 0.00516 1.54127 A12 1.78463 -0.00160 0.00000 -0.01014 -0.01012 1.77451 A13 1.89568 0.00142 0.00000 0.00435 0.00362 1.89930 A14 2.35543 -0.00043 0.00000 -0.00116 -0.00102 2.35441 A15 1.64913 0.00178 0.00000 -0.01576 -0.01771 1.63141 A16 2.03200 -0.00099 0.00000 -0.00324 -0.00266 2.02934 A17 1.56107 0.00046 0.00000 -0.07917 -0.07882 1.48225 A18 1.51397 -0.00155 0.00000 0.07784 0.07906 1.59304 A19 1.89891 0.00123 0.00000 0.00536 0.00397 1.90288 A20 2.35534 -0.00027 0.00000 -0.00245 -0.00176 2.35358 A21 2.02831 -0.00100 0.00000 -0.00281 -0.00210 2.02621 A22 1.88044 -0.00007 0.00000 0.00146 0.00130 1.88174 A23 2.11140 0.00124 0.00000 -0.00253 -0.00218 2.10922 A24 2.10137 0.00106 0.00000 -0.00021 0.00015 2.10152 A25 2.05960 -0.00247 0.00000 0.00125 0.00052 2.06012 A26 1.60362 -0.00017 0.00000 -0.00499 -0.00457 1.59906 A27 1.70634 0.00096 0.00000 -0.00570 -0.00511 1.70122 A28 1.78528 -0.00222 0.00000 -0.01227 -0.01344 1.77184 A29 2.10497 -0.00047 0.00000 -0.00086 -0.00059 2.10438 A30 2.06878 0.00115 0.00000 0.01378 0.01350 2.08228 A31 2.02719 -0.00007 0.00000 -0.00305 -0.00327 2.02392 A32 1.93498 -0.00051 0.00000 -0.00392 -0.00479 1.93019 A33 1.85507 -0.00029 0.00000 0.00865 0.00949 1.86457 A34 1.97830 0.00059 0.00000 0.00699 0.00464 1.98295 A35 1.87873 -0.00017 0.00000 -0.01238 -0.01282 1.86591 A36 1.91551 -0.00080 0.00000 -0.00634 -0.00390 1.91161 A37 1.89739 0.00121 0.00000 0.00667 0.00693 1.90432 A38 1.74094 -0.00028 0.00000 0.07104 0.06949 1.81044 A39 1.90738 -0.00027 0.00000 0.00594 0.00707 1.91445 A40 1.91344 0.00136 0.00000 -0.00285 -0.00218 1.91126 A41 1.97578 0.00048 0.00000 0.00607 0.00301 1.97879 A42 1.83114 0.00011 0.00000 0.01187 0.01138 1.84252 A43 1.92661 -0.00075 0.00000 -0.00243 -0.00187 1.92474 A44 1.90391 -0.00094 0.00000 -0.01828 -0.01703 1.88689 A45 1.68764 -0.00153 0.00000 0.02658 0.02573 1.71337 A46 1.75359 0.00131 0.00000 -0.02808 -0.02795 1.72564 A47 1.61800 -0.00109 0.00000 0.00998 0.01055 1.62855 A48 2.01293 -0.00012 0.00000 0.00477 0.00558 2.01851 A49 2.11428 0.00146 0.00000 -0.01337 -0.01435 2.09993 A50 2.08852 -0.00080 0.00000 0.00483 0.00511 2.09363 A51 2.06752 -0.00097 0.00000 -0.00286 -0.00362 2.06391 A52 2.09657 0.00048 0.00000 0.00217 0.00258 2.09915 A53 2.10612 0.00037 0.00000 0.00046 0.00081 2.10692 D1 -0.10140 0.00038 0.00000 0.09396 0.09404 -0.00736 D2 2.55290 0.00071 0.00000 0.07522 0.07554 2.62844 D3 -1.83831 -0.00043 0.00000 0.07322 0.07311 -1.76520 D4 -2.74154 0.00087 0.00000 0.07827 0.07774 -2.66380 D5 -0.08724 0.00119 0.00000 0.05953 0.05924 -0.02800 D6 1.80474 0.00005 0.00000 0.05754 0.05682 1.86155 D7 1.73251 0.00021 0.00000 0.07784 0.07797 1.81048 D8 -1.89637 0.00054 0.00000 0.05910 0.05947 -1.83690 D9 -0.00440 -0.00060 0.00000 0.05711 0.05704 0.05264 D10 -2.67991 0.00013 0.00000 -0.03754 -0.03778 -2.71770 D11 0.44767 -0.00063 0.00000 -0.04311 -0.04285 0.40482 D12 2.01633 -0.00107 0.00000 0.05122 0.05134 2.06767 D13 -0.00662 -0.00014 0.00000 -0.02250 -0.02243 -0.02905 D14 3.12096 -0.00090 0.00000 -0.02807 -0.02749 3.09346 D15 -1.59356 -0.00134 0.00000 0.06626 0.06669 -1.52687 D16 1.94384 0.00233 0.00000 -0.03624 -0.03690 1.90694 D17 -1.21177 0.00157 0.00000 -0.04181 -0.04196 -1.25373 D18 1.20376 -0.00059 0.00000 -0.05042 -0.04984 1.15392 D19 -0.91225 -0.00019 0.00000 -0.04797 -0.04785 -0.96010 D20 -2.98933 0.00019 0.00000 -0.03949 -0.03919 -3.02852 D21 -1.03869 -0.00126 0.00000 -0.04869 -0.04828 -1.08697 D22 3.12849 -0.00087 0.00000 -0.04623 -0.04628 3.08220 D23 1.05141 -0.00048 0.00000 -0.03775 -0.03762 1.01378 D24 -2.97305 -0.00053 0.00000 -0.04751 -0.04609 -3.01914 D25 1.19412 -0.00013 0.00000 -0.04505 -0.04409 1.15003 D26 -0.88296 0.00025 0.00000 -0.03657 -0.03543 -0.91839 D27 0.15385 -0.00175 0.00000 -0.07773 -0.07746 0.07639 D28 -2.94703 -0.00045 0.00000 -0.08088 -0.08126 -3.02829 D29 2.84349 -0.00125 0.00000 -0.09565 -0.09516 2.74834 D30 -0.25739 0.00005 0.00000 -0.09880 -0.09895 -0.35634 D31 -1.78188 -0.00351 0.00000 -0.09776 -0.09628 -1.87816 D32 1.40042 -0.00222 0.00000 -0.10091 -0.10008 1.30035 D33 -1.08851 0.00064 0.00000 -0.03982 -0.03911 -1.12762 D34 -3.13708 0.00087 0.00000 -0.04554 -0.04502 3.10108 D35 1.03712 0.00174 0.00000 -0.04830 -0.04814 0.98898 D36 2.96839 -0.00026 0.00000 -0.03927 -0.03904 2.92935 D37 0.91982 -0.00003 0.00000 -0.04500 -0.04494 0.87487 D38 -1.18917 0.00084 0.00000 -0.04776 -0.04806 -1.23723 D39 0.85924 -0.00015 0.00000 -0.03504 -0.03501 0.82423 D40 -1.18933 0.00009 0.00000 -0.04077 -0.04092 -1.23025 D41 2.98487 0.00096 0.00000 -0.04353 -0.04403 2.94084 D42 0.10314 -0.00098 0.00000 -0.02640 -0.02629 0.07685 D43 -3.02738 -0.00038 0.00000 -0.02201 -0.02229 -3.04967 D44 1.75332 0.00107 0.00000 -0.06965 -0.07167 1.68165 D45 0.13460 0.00059 0.00000 -0.09601 -0.09694 0.03765 D46 -1.76133 -0.00089 0.00000 -0.09382 -0.09660 -1.85793 D47 2.48841 0.00007 0.00000 -0.09293 -0.09236 2.39605 D48 -0.15790 0.00158 0.00000 0.06351 0.06335 -0.09455 D49 2.95158 0.00057 0.00000 0.06596 0.06632 3.01790 D50 -1.75273 -0.00111 0.00000 -0.00192 -0.00266 -1.75539 D51 -0.00450 -0.00016 0.00000 -0.01174 -0.01148 -0.01598 D52 2.69638 0.00135 0.00000 0.01259 0.01314 2.70952 D53 1.23193 -0.00219 0.00000 -0.01264 -0.01312 1.21881 D54 2.98016 -0.00124 0.00000 -0.02247 -0.02194 2.95822 D55 -0.60214 0.00026 0.00000 0.00187 0.00268 -0.59946 D56 2.94517 -0.00065 0.00000 0.01272 0.01275 2.95792 D57 -0.02523 0.00008 0.00000 0.01417 0.01415 -0.01108 D58 -0.04043 0.00041 0.00000 0.02359 0.02338 -0.01705 D59 -3.01083 0.00114 0.00000 0.02505 0.02478 -2.98605 D60 1.14941 0.00016 0.00000 -0.08580 -0.08479 1.06462 D61 -3.09699 -0.00048 0.00000 -0.09759 -0.09710 3.08910 D62 -1.01390 0.00116 0.00000 -0.07962 -0.07938 -1.09328 D63 2.87752 -0.00100 0.00000 -0.09464 -0.09410 2.78342 D64 -1.36888 -0.00163 0.00000 -0.10643 -0.10641 -1.47529 D65 0.71420 0.00001 0.00000 -0.08845 -0.08869 0.62552 D66 -0.68546 0.00032 0.00000 -0.07107 -0.07016 -0.75561 D67 1.35133 -0.00031 0.00000 -0.08286 -0.08247 1.26886 D68 -2.84877 0.00133 0.00000 -0.06488 -0.06475 -2.91352 D69 -0.80781 -0.00063 0.00000 0.07498 0.07620 -0.73162 D70 -2.82999 0.00010 0.00000 0.07388 0.07473 -2.75525 D71 1.39097 -0.00082 0.00000 0.07654 0.07590 1.46687 D72 1.94199 -0.00024 0.00000 0.14037 0.13998 2.08197 D73 -2.34316 0.00048 0.00000 0.15625 0.15634 -2.18683 D74 -0.21301 0.00059 0.00000 0.13482 0.13496 -0.07806 D75 -0.23191 0.00060 0.00000 0.14527 0.14589 -0.08602 D76 1.76613 0.00133 0.00000 0.16116 0.16224 1.92837 D77 -2.38691 0.00144 0.00000 0.13972 0.14087 -2.24604 D78 -2.28253 0.00056 0.00000 0.15992 0.15954 -2.12299 D79 -0.28450 0.00128 0.00000 0.17581 0.17589 -0.10860 D80 1.84565 0.00139 0.00000 0.15437 0.15452 2.00017 D81 1.30319 -0.00291 0.00000 -0.09006 -0.09011 1.21308 D82 3.13500 -0.00225 0.00000 -0.10685 -0.10693 3.02807 D83 -0.39437 -0.00095 0.00000 -0.11586 -0.11542 -0.50978 D84 -0.84120 -0.00234 0.00000 -0.10036 -0.10011 -0.94131 D85 0.99061 -0.00168 0.00000 -0.11715 -0.11694 0.87368 D86 -2.53875 -0.00038 0.00000 -0.12615 -0.12542 -2.66418 D87 -2.84453 -0.00152 0.00000 -0.10287 -0.10310 -2.94763 D88 -1.01272 -0.00087 0.00000 -0.11966 -0.11992 -1.13264 D89 1.74110 0.00043 0.00000 -0.12867 -0.12841 1.61269 D90 -1.18178 0.00209 0.00000 -0.00283 -0.00246 -1.18423 D91 1.78765 0.00137 0.00000 -0.00412 -0.00368 1.78397 D92 0.55467 -0.00017 0.00000 0.03268 0.03190 0.58657 D93 -2.75909 -0.00089 0.00000 0.03139 0.03068 -2.72842 D94 -2.99116 0.00136 0.00000 0.02304 0.02290 -2.96826 D95 -0.02173 0.00064 0.00000 0.02175 0.02167 -0.00006 Item Value Threshold Converged? Maximum Force 0.018971 0.000450 NO RMS Force 0.003057 0.000300 NO Maximum Displacement 0.249186 0.001800 NO RMS Displacement 0.064520 0.001200 NO Predicted change in Energy=-3.376869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074265 -0.734541 2.756072 2 1 0 -0.944845 -1.366683 2.944567 3 6 0 -0.056854 0.673130 2.753832 4 1 0 -0.911139 1.329900 2.933565 5 6 0 1.290350 -1.192710 3.137712 6 6 0 1.310707 1.087470 3.173324 7 8 0 2.115081 -0.062973 3.321029 8 8 0 1.845103 2.153448 3.434759 9 8 0 1.811719 -2.279532 3.331294 10 6 0 -1.227177 -0.776101 0.406682 11 1 0 -2.158991 -1.356613 0.365801 12 6 0 -0.013734 -1.394915 0.680121 13 1 0 0.031331 -2.478064 0.875592 14 6 0 1.247655 -0.765938 0.205006 15 1 0 2.125661 -1.147331 0.793729 16 1 0 1.397345 -1.099437 -0.858840 17 6 0 1.225849 0.750415 0.251790 18 1 0 2.037285 1.119794 0.935692 19 1 0 1.477472 1.161197 -0.764605 20 6 0 -0.089901 1.309417 0.663768 21 1 0 -0.117452 2.400048 0.818569 22 6 0 -1.262592 0.618242 0.388090 23 1 0 -2.223355 1.147044 0.321851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092266 0.000000 3 C 1.407781 2.232879 0.000000 4 H 2.234676 2.696816 1.092453 0.000000 5 C 1.489208 2.250260 2.333170 3.354369 0.000000 6 C 2.326364 3.341065 1.489253 2.247856 2.280549 7 O 2.358689 3.347317 2.362385 3.353839 1.410707 8 O 3.533422 4.518343 2.504485 2.919982 3.404815 9 O 2.504957 2.929418 3.541643 4.538737 1.220852 10 C 2.617359 2.620946 2.996504 3.304581 3.737650 11 H 3.232098 2.850313 3.773795 3.920191 4.428127 12 C 2.179296 2.448566 2.928984 3.648008 2.789493 13 H 2.566560 2.543373 3.669549 4.429909 2.890407 14 C 2.873395 3.559936 3.204555 4.061768 2.963903 15 H 2.976719 3.755293 3.452456 4.465168 2.488786 16 H 3.919996 4.474726 4.278795 5.060939 3.999071 17 C 3.188545 4.055252 2.812741 3.477706 3.479718 18 H 3.348281 4.371641 2.809014 3.567751 3.279402 19 H 4.289158 5.100564 3.869336 4.405721 4.561137 20 C 2.925021 3.618631 2.185022 2.413883 3.779700 21 H 3.685299 4.403716 2.594448 2.499673 4.502026 22 C 2.974808 3.252148 2.655852 2.666349 4.166231 23 H 3.752916 3.851240 3.291329 2.928548 5.074410 6 7 8 9 10 6 C 0.000000 7 O 1.411508 0.000000 8 O 1.220752 2.235698 0.000000 9 O 3.407737 2.237245 4.434313 0.000000 10 C 4.191427 4.491398 5.214443 4.477560 0.000000 11 H 5.088667 5.354864 6.145877 5.041077 1.098609 12 C 3.759314 3.644217 4.861501 3.338194 1.389296 13 H 4.430509 4.019309 5.593748 3.039682 2.168040 14 C 3.500001 3.310013 4.394436 3.518922 2.483057 15 H 3.364663 2.750125 4.236614 2.796368 3.395459 16 H 4.587855 4.365856 5.405251 4.372819 2.931588 17 C 2.942136 3.297357 3.533167 4.359721 2.893368 18 H 2.352861 2.663611 2.711220 4.164757 3.811953 19 H 3.942147 4.312487 4.330632 5.359731 3.527061 20 C 2.882505 3.715702 3.483536 4.859260 2.389325 21 H 3.050798 4.160887 3.279769 5.651013 3.389552 22 C 3.820938 4.524915 4.614848 5.148876 1.394916 23 H 4.541369 5.411214 5.220670 6.089333 2.167499 11 12 13 14 15 11 H 0.000000 12 C 2.168499 0.000000 13 H 2.512976 1.101568 0.000000 14 C 3.461212 1.487431 2.204656 0.000000 15 H 4.311051 2.156668 2.482694 1.123810 0.000000 16 H 3.770067 2.108756 2.602856 1.124898 1.806577 17 C 3.988697 2.514454 3.498440 1.517231 2.169055 18 H 4.905721 3.255113 4.119715 2.171037 2.273284 19 H 4.565199 3.293120 4.245679 2.169518 2.859695 20 C 3.387865 2.705454 3.795337 2.511298 3.310772 21 H 4.299463 3.798904 4.880714 3.501920 4.197150 22 C 2.168889 2.386991 3.391018 2.872423 3.842140 23 H 2.504869 3.387084 4.304840 3.964979 4.939713 16 17 18 19 20 16 H 0.000000 17 C 2.164454 0.000000 18 H 2.924868 1.123651 0.000000 19 H 2.264016 1.124773 1.790563 0.000000 20 C 3.214469 1.487753 2.152864 2.125764 0.000000 21 H 4.165897 2.201587 2.509115 2.566119 1.101907 22 C 3.403016 2.495673 3.382397 3.021829 1.388857 23 H 4.421558 3.472641 4.304718 3.857033 2.166771 21 22 23 21 H 0.000000 22 C 2.161363 0.000000 23 H 2.500315 1.098674 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 -0.287573 -0.686313 -1.109957 2 1 0 0.077723 -1.309690 -1.929105 3 6 0 -0.313947 0.721040 -1.087395 4 1 0 0.032432 1.386328 -1.881666 5 6 0 -1.390350 -1.163084 -0.230006 6 6 0 -1.460274 1.116382 -0.222807 7 8 0 -2.036453 -0.044373 0.336676 8 8 0 -1.998796 2.174130 0.062500 9 8 0 -1.838740 -2.257280 0.073577 10 6 0 2.292185 -0.697146 -0.668032 11 1 0 2.878570 -1.266493 -1.402156 12 6 0 1.367697 -1.331995 0.151988 13 1 0 1.196738 -2.417008 0.068493 14 6 0 1.005782 -0.714197 1.455750 15 1 0 0.019256 -1.110085 1.820423 16 1 0 1.784467 -1.041544 2.198642 17 6 0 0.961264 0.801919 1.418360 18 1 0 -0.072993 1.156801 1.677133 19 1 0 1.632275 1.217251 2.219833 20 6 0 1.391005 1.373086 0.113562 21 1 0 1.267759 2.462790 0.006074 22 6 0 2.310177 0.697613 -0.678766 23 1 0 2.919892 1.237997 -1.415867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206517 0.8761799 0.6737817 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 470.3944298364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999059 0.027825 0.000839 0.033245 Ang= 4.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.496528668193E-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 0.001800825 0.001394895 0.001926775 2 1 0.000008309 -0.000314199 -0.001090613 3 6 -0.000480533 -0.002458387 0.004231581 4 1 -0.000044640 -0.000071473 -0.000072381 5 6 0.000353929 0.001179978 0.000036164 6 6 0.000447189 0.000102068 -0.000412801 7 8 -0.001357973 -0.000237107 0.002200468 8 8 -0.000147142 -0.001086253 -0.001721905 9 8 -0.000282138 0.001400292 -0.001172871 10 6 -0.002370394 -0.004195892 -0.000391162 11 1 -0.000828769 -0.000391842 0.000023165 12 6 -0.000268423 -0.003957451 -0.002259549 13 1 0.000196089 -0.000562521 0.000551953 14 6 0.002053054 -0.001652515 0.001078939 15 1 -0.000269516 -0.000943698 0.000254977 16 1 0.000934080 -0.000824939 -0.000767135 17 6 0.001537533 0.002261742 0.000702370 18 1 0.000682120 0.000928659 0.000174105 19 1 -0.001063956 0.000052413 -0.001142622 20 6 0.001586423 0.004282467 -0.003804839 21 1 0.000382775 0.000346012 0.001497633 22 6 -0.002061947 0.004310770 0.000178934 23 1 -0.000806895 0.000436979 -0.000021189 ------------------------------------------------------------------- Cartesian Forces: Max 0.004310770 RMS 0.001619295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005866148 RMS 0.000874248 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 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05713 -0.00024 0.00533 0.00883 0.01613 Eigenvalues --- 0.01901 0.01976 0.02118 0.02320 0.02866 Eigenvalues --- 0.03092 0.03398 0.03568 0.03646 0.04041 Eigenvalues --- 0.04463 0.04549 0.04976 0.05175 0.05782 Eigenvalues --- 0.06412 0.06978 0.07207 0.07363 0.08021 Eigenvalues --- 0.08340 0.08688 0.08796 0.09861 0.10301 Eigenvalues --- 0.11537 0.11835 0.12743 0.14011 0.15664 Eigenvalues --- 0.15848 0.17723 0.18855 0.19235 0.24992 Eigenvalues --- 0.25030 0.26628 0.27798 0.30269 0.31308 Eigenvalues --- 0.31371 0.31430 0.31743 0.32431 0.32683 Eigenvalues --- 0.32837 0.33057 0.33133 0.33732 0.34079 Eigenvalues --- 0.34248 0.37106 0.42848 0.43676 0.46126 Eigenvalues --- 0.48467 0.96199 0.973881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 R10 D10 D2 1 0.47875 0.46432 0.26759 -0.17196 0.16714 D12 D29 D4 D11 D52 1 -0.16452 0.15918 -0.15009 -0.14904 0.12891 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01219 -0.01254 0.00382 -0.05713 2 R2 0.06549 -0.12888 0.00016 -0.00024 3 R3 -0.00420 -0.03135 -0.00210 0.00533 4 R4 -0.26207 0.47875 -0.00096 0.00883 5 R5 0.01216 -0.01238 0.00048 0.01613 6 R6 0.00212 -0.02959 -0.00045 0.01901 7 R7 -0.28276 0.46432 0.00048 0.01976 8 R8 -0.00169 -0.02608 -0.00012 0.02118 9 R9 0.00058 -0.01924 0.00016 0.02320 10 R10 0.33751 0.26759 -0.00022 0.02866 11 R11 -0.00778 -0.02959 -0.00009 0.03092 12 R12 0.00061 -0.01642 -0.00099 0.03398 13 R13 -0.00250 0.00635 0.00026 0.03568 14 R14 0.05640 -0.05993 0.00024 0.03646 15 R15 -0.03356 0.10429 -0.00062 0.04041 16 R16 0.00711 0.00141 -0.00063 0.04463 17 R17 0.02516 0.00121 -0.00047 0.04549 18 R18 0.01305 -0.00508 0.00019 0.04976 19 R19 -0.00202 0.00949 -0.00021 0.05175 20 R20 0.00912 0.01924 -0.00060 0.05782 21 R21 -0.00117 -0.00085 0.00015 0.06412 22 R22 -0.00260 0.01312 -0.00057 0.06978 23 R23 0.02710 -0.01063 -0.00040 0.07207 24 R24 0.00705 -0.00169 0.00042 0.07363 25 R25 0.05846 -0.06072 -0.00004 0.08021 26 R26 -0.00251 0.00702 -0.00044 0.08340 27 A1 -0.05630 0.04277 0.00016 0.08688 28 A2 -0.02022 0.01848 0.00026 0.08796 29 A3 0.11957 -0.09388 0.00014 0.09861 30 A4 -0.01282 0.01271 0.00099 0.10301 31 A5 0.00094 -0.00991 -0.00010 0.11537 32 A6 0.05704 -0.04305 0.00081 0.11835 33 A7 -0.05468 0.04749 -0.00062 0.12743 34 A8 -0.00777 0.01219 -0.00014 0.14011 35 A9 0.00689 -0.00570 -0.00011 0.15664 36 A10 -0.02955 0.01756 0.00005 0.15848 37 A11 0.11590 -0.09148 0.00008 0.17723 38 A12 0.05080 -0.05055 -0.00003 0.18855 39 A13 0.00735 -0.00202 0.00035 0.19235 40 A14 -0.00148 0.00587 0.00005 0.24992 41 A15 -0.05214 0.03152 0.00159 0.25030 42 A16 -0.00584 -0.00352 -0.00105 0.26628 43 A17 0.05941 -0.01703 0.00014 0.27798 44 A18 0.00363 -0.03387 -0.00007 0.30269 45 A19 0.00335 -0.00155 0.00016 0.31308 46 A20 -0.00277 0.00555 0.00029 0.31371 47 A21 -0.00049 -0.00044 0.00002 0.31430 48 A22 0.01085 -0.02237 -0.00150 0.31743 49 A23 -0.00602 0.01251 -0.00142 0.32431 50 A24 0.02872 -0.01970 -0.00003 0.32683 51 A25 -0.01962 0.00478 0.00131 0.32837 52 A26 0.06439 -0.05044 0.00006 0.33057 53 A27 0.02019 -0.05072 0.00051 0.33133 54 A28 0.08433 -0.02956 -0.00070 0.33732 55 A29 -0.01444 0.02721 0.00007 0.34079 56 A30 -0.04920 0.02439 0.00105 0.34248 57 A31 -0.00471 0.00172 0.00001 0.37106 58 A32 -0.00044 -0.00605 -0.00090 0.42848 59 A33 0.00969 -0.00837 0.00123 0.43676 60 A34 -0.02728 0.01752 -0.00272 0.46126 61 A35 -0.00634 -0.00303 0.00894 0.48467 62 A36 0.02231 0.02419 -0.00016 0.96199 63 A37 0.00267 -0.02697 -0.00230 0.97388 64 A38 -0.10707 0.00258 0.000001000.00000 65 A39 0.00641 0.02470 0.000001000.00000 66 A40 -0.00022 -0.02250 0.000001000.00000 67 A41 -0.01168 0.01063 0.000001000.00000 68 A42 0.00598 -0.01048 0.000001000.00000 69 A43 -0.00330 0.01891 0.000001000.00000 70 A44 0.00403 -0.02403 0.000001000.00000 71 A45 0.06198 -0.03625 0.000001000.00000 72 A46 0.02336 -0.05801 0.000001000.00000 73 A47 0.07270 -0.03748 0.000001000.00000 74 A48 -0.00181 0.02596 0.000001000.00000 75 A49 -0.04567 0.02404 0.000001000.00000 76 A50 -0.01624 0.00233 0.000001000.00000 77 A51 -0.01788 0.01369 0.000001000.00000 78 A52 0.02759 -0.02621 0.000001000.00000 79 A53 -0.00663 0.00784 0.000001000.00000 80 D1 0.00141 0.00907 0.000001000.00000 81 D2 -0.18924 0.16714 0.000001000.00000 82 D3 -0.13240 0.11295 0.000001000.00000 83 D4 0.19269 -0.15009 0.000001000.00000 84 D5 0.00204 0.00798 0.000001000.00000 85 D6 0.05888 -0.04621 0.000001000.00000 86 D7 0.13349 -0.10299 0.000001000.00000 87 D8 -0.05715 0.05508 0.000001000.00000 88 D9 -0.00031 0.00089 0.000001000.00000 89 D10 0.19488 -0.17196 0.000001000.00000 90 D11 0.19694 -0.14904 0.000001000.00000 91 D12 0.14941 -0.16452 0.000001000.00000 92 D13 0.00413 -0.01516 0.000001000.00000 93 D14 0.00620 0.00777 0.000001000.00000 94 D15 -0.04134 -0.00771 0.000001000.00000 95 D16 0.02362 -0.03901 0.000001000.00000 96 D17 0.02569 -0.01608 0.000001000.00000 97 D18 -0.00395 -0.01240 0.000001000.00000 98 D19 -0.00252 -0.02573 0.000001000.00000 99 D20 -0.02561 -0.00448 0.000001000.00000 100 D21 0.00745 -0.01738 0.000001000.00000 101 D22 0.00888 -0.03071 0.000001000.00000 102 D23 -0.01420 -0.00946 0.000001000.00000 103 D24 -0.00094 -0.01198 0.000001000.00000 104 D25 0.00049 -0.02531 0.000001000.00000 105 D26 -0.02259 -0.00406 0.000001000.00000 106 D27 -0.00745 0.00187 0.000001000.00000 107 D28 -0.01092 -0.12696 0.000001000.00000 108 D29 -0.19372 0.15918 0.000001000.00000 109 D30 -0.19719 0.03035 0.000001000.00000 110 D31 -0.03313 0.02462 0.000001000.00000 111 D32 -0.03660 -0.10421 0.000001000.00000 112 D33 0.01468 -0.01153 0.000001000.00000 113 D34 -0.00474 -0.01527 0.000001000.00000 114 D35 -0.00763 -0.00018 0.000001000.00000 115 D36 0.02942 -0.02772 0.000001000.00000 116 D37 0.01000 -0.03146 0.000001000.00000 117 D38 0.00711 -0.01637 0.000001000.00000 118 D39 0.02945 -0.02091 0.000001000.00000 119 D40 0.01003 -0.02466 0.000001000.00000 120 D41 0.00714 -0.00956 0.000001000.00000 121 D42 -0.00800 0.01497 0.000001000.00000 122 D43 -0.00965 -0.00326 0.000001000.00000 123 D44 -0.04372 0.04275 0.000001000.00000 124 D45 0.05846 0.02366 0.000001000.00000 125 D46 0.04523 0.02858 0.000001000.00000 126 D47 0.05254 0.02881 0.000001000.00000 127 D48 0.00909 -0.00942 0.000001000.00000 128 D49 0.01176 0.09242 0.000001000.00000 129 D50 -0.05610 0.06923 0.000001000.00000 130 D51 0.00452 -0.01699 0.000001000.00000 131 D52 -0.18320 0.12891 0.000001000.00000 132 D53 -0.03264 0.05108 0.000001000.00000 133 D54 0.02798 -0.03515 0.000001000.00000 134 D55 -0.15974 0.11075 0.000001000.00000 135 D56 0.00582 -0.04725 0.000001000.00000 136 D57 -0.01332 -0.01779 0.000001000.00000 137 D58 -0.01408 -0.03237 0.000001000.00000 138 D59 -0.03323 -0.00292 0.000001000.00000 139 D60 0.07934 0.03803 0.000001000.00000 140 D61 0.07706 0.02656 0.000001000.00000 141 D62 0.07047 -0.00222 0.000001000.00000 142 D63 0.19167 -0.03224 0.000001000.00000 143 D64 0.18939 -0.04372 0.000001000.00000 144 D65 0.18280 -0.07249 0.000001000.00000 145 D66 0.01072 0.11275 0.000001000.00000 146 D67 0.00844 0.10128 0.000001000.00000 147 D68 0.00185 0.07251 0.000001000.00000 148 D69 0.00466 -0.08020 0.000001000.00000 149 D70 -0.00304 -0.06539 0.000001000.00000 150 D71 -0.01455 -0.04457 0.000001000.00000 151 D72 -0.05059 0.02412 0.000001000.00000 152 D73 -0.03992 0.01272 0.000001000.00000 153 D74 -0.04276 -0.02698 0.000001000.00000 154 D75 -0.04739 0.00070 0.000001000.00000 155 D76 -0.03672 -0.01070 0.000001000.00000 156 D77 -0.03955 -0.05039 0.000001000.00000 157 D78 -0.05393 0.00604 0.000001000.00000 158 D79 -0.04326 -0.00536 0.000001000.00000 159 D80 -0.04609 -0.04505 0.000001000.00000 160 D81 -0.00555 0.04005 0.000001000.00000 161 D82 0.05352 -0.03843 0.000001000.00000 162 D83 -0.11878 0.10094 0.000001000.00000 163 D84 -0.00294 -0.01447 0.000001000.00000 164 D85 0.05613 -0.09295 0.000001000.00000 165 D86 -0.11617 0.04642 0.000001000.00000 166 D87 -0.01056 0.00139 0.000001000.00000 167 D88 0.04851 -0.07709 0.000001000.00000 168 D89 -0.12380 0.06228 0.000001000.00000 169 D90 0.04798 -0.01369 0.000001000.00000 170 D91 0.07072 -0.04678 0.000001000.00000 171 D92 0.15674 -0.07470 0.000001000.00000 172 D93 0.17949 -0.10779 0.000001000.00000 173 D94 -0.02012 0.07625 0.000001000.00000 174 D95 0.00263 0.04316 0.000001000.00000 RFO step: Lambda0=2.545852304D-04 Lambda=-1.16037898D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07286652 RMS(Int)= 0.00317013 Iteration 2 RMS(Cart)= 0.00354293 RMS(Int)= 0.00161212 Iteration 3 RMS(Cart)= 0.00000872 RMS(Int)= 0.00161208 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00161208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06408 -0.00001 0.00000 0.00569 0.00569 2.06977 R2 2.66032 -0.00020 0.00000 0.03782 0.03714 2.69746 R3 2.81420 -0.00073 0.00000 0.01142 0.00939 2.82358 R4 4.11827 0.00193 0.00000 -0.10485 -0.10641 4.01186 R5 2.06444 -0.00002 0.00000 0.00383 0.00383 2.06827 R6 2.81428 -0.00067 0.00000 0.00414 0.00499 2.81926 R7 4.12909 0.00285 0.00000 -0.05709 -0.05728 4.07182 R8 2.66585 -0.00117 0.00000 0.00701 0.00661 2.67245 R9 2.30708 -0.00155 0.00000 0.00286 0.00286 2.30994 R10 4.70312 0.00012 0.00000 -0.01766 -0.01654 4.68659 R11 2.66736 -0.00105 0.00000 0.00677 0.00753 2.67489 R12 2.30689 -0.00138 0.00000 0.00119 0.00119 2.30808 R13 2.07607 0.00091 0.00000 0.00534 0.00534 2.08141 R14 2.62539 0.00330 0.00000 0.05256 0.05325 2.67864 R15 2.63601 0.00587 0.00000 0.01486 0.01526 2.65127 R16 2.08166 0.00066 0.00000 0.00514 0.00514 2.08680 R17 2.81084 0.00273 0.00000 0.03433 0.03387 2.84471 R18 2.12369 0.00001 0.00000 0.00478 0.00592 2.12961 R19 2.12575 0.00109 0.00000 0.01138 0.01138 2.13713 R20 2.86715 0.00435 0.00000 0.03310 0.03302 2.90017 R21 2.12339 0.00090 0.00000 0.00795 0.00795 2.13134 R22 2.12551 0.00081 0.00000 0.00701 0.00701 2.13252 R23 2.81144 0.00153 0.00000 0.03416 0.03521 2.84665 R24 2.08230 0.00054 0.00000 0.00575 0.00575 2.08805 R25 2.62456 0.00309 0.00000 0.04111 0.04080 2.66536 R26 2.07619 0.00092 0.00000 0.00593 0.00593 2.08212 A1 2.20041 0.00019 0.00000 -0.00876 -0.00896 2.19145 A2 2.10375 0.00019 0.00000 -0.01156 -0.01220 2.09155 A3 1.58195 -0.00075 0.00000 0.00402 0.00579 1.58774 A4 1.87204 -0.00037 0.00000 -0.00816 -0.00863 1.86341 A5 1.87668 0.00084 0.00000 0.01014 0.00720 1.88388 A6 1.69657 0.00000 0.00000 0.04732 0.04745 1.74402 A7 2.20335 0.00032 0.00000 -0.00953 -0.01100 2.19235 A8 1.86409 -0.00014 0.00000 0.00053 0.00310 1.86719 A9 1.86765 0.00062 0.00000 0.00773 0.00468 1.87233 A10 2.09958 0.00008 0.00000 0.01219 0.01154 2.11112 A11 1.54127 -0.00036 0.00000 0.01912 0.02230 1.56357 A12 1.77451 -0.00077 0.00000 -0.03665 -0.03810 1.73641 A13 1.89930 0.00045 0.00000 -0.00042 -0.00177 1.89753 A14 2.35441 -0.00015 0.00000 -0.00127 -0.00105 2.35336 A15 1.63141 0.00058 0.00000 0.00739 0.00364 1.63505 A16 2.02934 -0.00031 0.00000 0.00156 0.00267 2.03201 A17 1.48225 0.00029 0.00000 0.10863 0.11049 1.59274 A18 1.59304 -0.00078 0.00000 -0.08107 -0.07993 1.51311 A19 1.90288 0.00028 0.00000 -0.00379 -0.00906 1.89382 A20 2.35358 -0.00007 0.00000 0.00430 -0.00515 2.34843 A21 2.02621 -0.00021 0.00000 0.00653 -0.00333 2.02288 A22 1.88174 -0.00014 0.00000 0.00786 0.01122 1.89296 A23 2.10922 0.00044 0.00000 -0.00192 -0.00194 2.10727 A24 2.10152 0.00025 0.00000 -0.00044 -0.00067 2.10086 A25 2.06012 -0.00074 0.00000 0.00246 0.00258 2.06270 A26 1.59906 0.00001 0.00000 0.03079 0.03148 1.63053 A27 1.70122 0.00026 0.00000 0.00207 0.00332 1.70454 A28 1.77184 -0.00088 0.00000 -0.00232 -0.00477 1.76706 A29 2.10438 -0.00003 0.00000 -0.01431 -0.01491 2.08947 A30 2.08228 0.00033 0.00000 -0.00537 -0.00508 2.07720 A31 2.02392 -0.00006 0.00000 0.00678 0.00682 2.03074 A32 1.93019 -0.00006 0.00000 0.01393 0.01292 1.94311 A33 1.86457 -0.00017 0.00000 0.00203 0.00213 1.86670 A34 1.98295 0.00016 0.00000 -0.01730 -0.01808 1.96487 A35 1.86591 -0.00013 0.00000 -0.00736 -0.00690 1.85901 A36 1.91161 -0.00016 0.00000 0.01278 0.01377 1.92538 A37 1.90432 0.00035 0.00000 -0.00429 -0.00406 1.90026 A38 1.81044 0.00003 0.00000 -0.03962 -0.04318 1.76726 A39 1.91445 0.00003 0.00000 -0.00174 -0.00191 1.91254 A40 1.91126 0.00029 0.00000 -0.00843 -0.00808 1.90318 A41 1.97879 0.00018 0.00000 0.00750 0.00721 1.98600 A42 1.84252 0.00022 0.00000 0.00341 0.00335 1.84586 A43 1.92474 -0.00031 0.00000 -0.00033 -0.00054 1.92419 A44 1.88689 -0.00040 0.00000 -0.00080 -0.00037 1.88651 A45 1.71337 -0.00051 0.00000 0.01737 0.01522 1.72859 A46 1.72564 0.00026 0.00000 0.00377 0.00537 1.73101 A47 1.62855 -0.00046 0.00000 -0.02762 -0.02756 1.60099 A48 2.01851 -0.00001 0.00000 -0.01225 -0.01270 2.00580 A49 2.09993 0.00046 0.00000 0.00514 0.00570 2.10563 A50 2.09363 -0.00016 0.00000 0.01026 0.01040 2.10403 A51 2.06391 -0.00011 0.00000 -0.01074 -0.01166 2.05225 A52 2.09915 0.00001 0.00000 0.00763 0.00797 2.10712 A53 2.10692 0.00009 0.00000 0.00308 0.00353 2.11045 D1 -0.00736 0.00006 0.00000 -0.10752 -0.10779 -0.11515 D2 2.62844 0.00057 0.00000 -0.09684 -0.09622 2.53222 D3 -1.76520 -0.00010 0.00000 -0.13467 -0.13587 -1.90107 D4 -2.66380 0.00002 0.00000 -0.04436 -0.04600 -2.70980 D5 -0.02800 0.00053 0.00000 -0.03369 -0.03444 -0.06243 D6 1.86155 -0.00014 0.00000 -0.07151 -0.07408 1.78747 D7 1.81048 -0.00016 0.00000 -0.09817 -0.09871 1.71177 D8 -1.83690 0.00035 0.00000 -0.08749 -0.08714 -1.92405 D9 0.05264 -0.00032 0.00000 -0.12532 -0.12679 -0.07414 D10 -2.71770 -0.00009 0.00000 0.06865 0.06769 -2.65001 D11 0.40482 -0.00007 0.00000 0.05921 0.05923 0.46405 D12 2.06767 -0.00062 0.00000 -0.04866 -0.05033 2.01734 D13 -0.02905 -0.00005 0.00000 0.01056 0.01115 -0.01791 D14 3.09346 -0.00002 0.00000 0.00111 0.00269 3.09615 D15 -1.52687 -0.00057 0.00000 -0.10676 -0.10687 -1.63374 D16 1.90694 0.00076 0.00000 0.03745 0.03495 1.94190 D17 -1.25373 0.00078 0.00000 0.02800 0.02650 -1.22723 D18 1.15392 -0.00006 0.00000 0.10952 0.10896 1.26288 D19 -0.96010 -0.00006 0.00000 0.11857 0.11800 -0.84210 D20 -3.02852 0.00015 0.00000 0.11141 0.11106 -2.91746 D21 -1.08697 -0.00017 0.00000 0.11466 0.11431 -0.97266 D22 3.08220 -0.00017 0.00000 0.12370 0.12334 -3.07764 D23 1.01378 0.00004 0.00000 0.11654 0.11640 1.13019 D24 -3.01914 0.00001 0.00000 0.10264 0.10264 -2.91650 D25 1.15003 0.00002 0.00000 0.11169 0.11168 1.26171 D26 -0.91839 0.00023 0.00000 0.10453 0.10474 -0.81365 D27 0.07639 -0.00084 0.00000 0.04623 0.04641 0.12280 D28 -3.02829 -0.00071 0.00000 -0.20921 -0.20970 3.04520 D29 2.74834 -0.00028 0.00000 0.04885 0.04963 2.79796 D30 -0.35634 -0.00015 0.00000 -0.20659 -0.20648 -0.56282 D31 -1.87816 -0.00116 0.00000 0.05253 0.05559 -1.82258 D32 1.30035 -0.00103 0.00000 -0.20291 -0.20052 1.09983 D33 -1.12762 0.00030 0.00000 0.11768 0.11622 -1.01140 D34 3.10108 0.00037 0.00000 0.12514 0.12420 -3.05790 D35 0.98898 0.00059 0.00000 0.12001 0.11862 1.10760 D36 2.92935 -0.00003 0.00000 0.11935 0.11862 3.04797 D37 0.87487 0.00005 0.00000 0.12681 0.12660 1.00147 D38 -1.23723 0.00026 0.00000 0.12168 0.12101 -1.11621 D39 0.82423 0.00003 0.00000 0.10582 0.10568 0.92991 D40 -1.23025 0.00011 0.00000 0.11328 0.11366 -1.11659 D41 2.94084 0.00033 0.00000 0.10815 0.10807 3.04891 D42 0.07685 -0.00048 0.00000 0.01900 0.01886 0.09571 D43 -3.04967 -0.00050 0.00000 0.02650 0.02559 -3.02408 D44 1.68165 0.00020 0.00000 0.06359 0.06018 1.74183 D45 0.03765 0.00027 0.00000 0.14447 0.14254 0.18019 D46 -1.85793 -0.00015 0.00000 0.14173 0.13832 -1.71961 D47 2.39605 0.00009 0.00000 0.13509 0.13598 2.53203 D48 -0.09455 0.00081 0.00000 -0.04011 -0.04019 -0.13474 D49 3.01790 0.00072 0.00000 0.16152 0.16206 -3.10323 D50 -1.75539 -0.00037 0.00000 -0.01540 -0.01699 -1.77238 D51 -0.01598 -0.00007 0.00000 0.00377 0.00348 -0.01251 D52 2.70952 0.00059 0.00000 -0.02984 -0.02898 2.68054 D53 1.21881 -0.00069 0.00000 -0.01481 -0.01722 1.20159 D54 2.95822 -0.00039 0.00000 0.00436 0.00324 2.96146 D55 -0.59946 0.00027 0.00000 -0.02924 -0.02921 -0.62868 D56 2.95792 -0.00008 0.00000 0.00134 0.00044 2.95836 D57 -0.01108 0.00005 0.00000 0.00131 0.00120 -0.00988 D58 -0.01705 0.00022 0.00000 0.00089 0.00080 -0.01625 D59 -2.98605 0.00034 0.00000 0.00087 0.00156 -2.98448 D60 1.06462 0.00005 0.00000 0.03002 0.02989 1.09452 D61 3.08910 -0.00023 0.00000 0.02966 0.02966 3.11876 D62 -1.09328 0.00018 0.00000 0.01519 0.01527 -1.07801 D63 2.78342 -0.00037 0.00000 0.06349 0.06276 2.84618 D64 -1.47529 -0.00065 0.00000 0.06313 0.06253 -1.41276 D65 0.62552 -0.00024 0.00000 0.04866 0.04814 0.67366 D66 -0.75561 0.00025 0.00000 0.02663 0.02643 -0.72919 D67 1.26886 -0.00002 0.00000 0.02627 0.02620 1.29505 D68 -2.91352 0.00039 0.00000 0.01180 0.01181 -2.90171 D69 -0.73162 -0.00047 0.00000 -0.07642 -0.07721 -0.80882 D70 -2.75525 -0.00017 0.00000 -0.08192 -0.08253 -2.83778 D71 1.46687 -0.00042 0.00000 -0.07949 -0.08110 1.38577 D72 2.08197 0.00000 0.00000 -0.04163 -0.04205 2.03992 D73 -2.18683 0.00044 0.00000 -0.04327 -0.04363 -2.23045 D74 -0.07806 0.00026 0.00000 -0.04528 -0.04509 -0.12314 D75 -0.08602 0.00008 0.00000 -0.05716 -0.05630 -0.14232 D76 1.92837 0.00052 0.00000 -0.05881 -0.05788 1.87049 D77 -2.24604 0.00034 0.00000 -0.06082 -0.05934 -2.30538 D78 -2.12299 0.00013 0.00000 -0.05310 -0.05344 -2.17643 D79 -0.10860 0.00057 0.00000 -0.05474 -0.05502 -0.16362 D80 2.00017 0.00039 0.00000 -0.05675 -0.05648 1.94369 D81 1.21308 -0.00082 0.00000 -0.00023 -0.00131 1.21177 D82 3.02807 -0.00080 0.00000 0.01001 0.00931 3.03738 D83 -0.50978 -0.00007 0.00000 0.02055 0.02060 -0.48918 D84 -0.94131 -0.00075 0.00000 -0.00316 -0.00367 -0.94498 D85 0.87368 -0.00073 0.00000 0.00708 0.00695 0.88063 D86 -2.66418 0.00000 0.00000 0.01762 0.01824 -2.64593 D87 -2.94763 -0.00062 0.00000 -0.00661 -0.00716 -2.95479 D88 -1.13264 -0.00060 0.00000 0.00364 0.00346 -1.12918 D89 1.61269 0.00013 0.00000 0.01418 0.01475 1.62744 D90 -1.18423 0.00050 0.00000 -0.00406 -0.00169 -1.18593 D91 1.78397 0.00037 0.00000 -0.00358 -0.00201 1.78196 D92 0.58657 -0.00030 0.00000 0.00041 0.00028 0.58686 D93 -2.72842 -0.00043 0.00000 0.00089 -0.00003 -2.72844 D94 -2.96826 0.00050 0.00000 0.00629 0.00695 -2.96131 D95 -0.00006 0.00037 0.00000 0.00677 0.00664 0.00658 Item Value Threshold Converged? Maximum Force 0.005866 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.288293 0.001800 NO RMS Displacement 0.073103 0.001200 NO Predicted change in Energy=-5.731143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037837 -0.781559 2.725967 2 1 0 -0.859112 -1.466574 2.962381 3 6 0 -0.113488 0.643715 2.746938 4 1 0 -1.023713 1.231405 2.901861 5 6 0 1.363161 -1.144324 3.097676 6 6 0 1.211788 1.143560 3.215486 7 8 0 2.099211 0.044711 3.308377 8 8 0 1.717029 2.249036 3.335598 9 8 0 1.964277 -2.194318 3.271881 10 6 0 -1.265846 -0.734445 0.409639 11 1 0 -2.216592 -1.287722 0.353705 12 6 0 -0.051885 -1.407315 0.697347 13 1 0 -0.059499 -2.496486 0.879267 14 6 0 1.242921 -0.821839 0.200568 15 1 0 2.127097 -1.264393 0.741290 16 1 0 1.346136 -1.122972 -0.884626 17 6 0 1.272052 0.709629 0.295822 18 1 0 2.085786 1.028595 1.008673 19 1 0 1.560192 1.135619 -0.708657 20 6 0 -0.044722 1.318351 0.701719 21 1 0 -0.019275 2.409069 0.876649 22 6 0 -1.260054 0.668513 0.401645 23 1 0 -2.202370 1.235013 0.330195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095276 0.000000 3 C 1.427435 2.248487 0.000000 4 H 2.248314 2.703674 1.094482 0.000000 5 C 1.494175 2.249588 2.345333 3.373366 0.000000 6 C 2.346759 3.341480 1.491891 2.259102 2.295910 7 O 2.364085 3.339966 2.360096 3.365435 1.414202 8 O 3.554675 4.536690 2.504868 2.955565 3.420047 9 O 2.510452 2.932052 3.556277 4.560765 1.222365 10 C 2.622137 2.686623 2.947919 3.183452 3.782225 11 H 3.260491 2.946173 3.725730 3.776515 4.512712 12 C 2.122985 2.405309 2.900232 3.573119 2.798767 13 H 2.520266 2.457532 3.654035 4.349456 2.962033 14 C 2.831890 3.530133 3.236000 4.080494 2.917480 15 H 2.976409 3.727140 3.561421 4.563406 2.480035 16 H 3.881794 4.447544 4.294176 5.049432 3.982396 17 C 3.137684 4.048242 2.816387 3.512012 3.360927 18 H 3.276512 4.326116 2.829577 3.646132 3.099629 19 H 4.245693 5.108910 3.870957 4.440898 4.441298 20 C 2.916719 3.678266 2.154712 2.409690 3.713154 21 H 3.687876 4.480649 2.573584 2.548975 4.412560 22 C 2.999833 3.358083 2.610676 2.573672 4.175669 23 H 3.806769 4.003913 3.248648 2.828907 5.102274 6 7 8 9 10 6 C 0.000000 7 O 1.415492 0.000000 8 O 1.221381 2.237377 0.000000 9 O 3.422111 2.243388 4.450684 0.000000 10 C 4.187882 4.509255 5.134193 4.556024 0.000000 11 H 5.084753 5.397372 6.072373 5.178546 1.101436 12 C 3.800639 3.681450 4.843380 3.363408 1.417474 13 H 4.508217 4.125322 5.631126 3.148265 2.186461 14 C 3.599097 3.338056 4.414008 3.440497 2.518980 15 H 3.571788 2.881747 4.386658 2.700956 3.450058 16 H 4.686805 4.417226 5.414637 4.336638 2.940838 17 C 2.952350 3.194026 3.436279 4.215331 2.922196 18 H 2.376366 2.501369 2.653307 3.940057 3.834135 19 H 3.939587 4.197283 4.197653 5.205425 3.568503 20 C 2.815741 3.607392 3.302613 4.793814 2.406331 21 H 2.930391 3.998934 3.014430 5.555429 3.413754 22 C 3.775364 4.485853 4.468686 5.179804 1.402992 23 H 4.470989 5.365630 5.042060 6.146118 2.182235 11 12 13 14 15 11 H 0.000000 12 C 2.195074 0.000000 13 H 2.527920 1.104285 0.000000 14 C 3.494099 1.505355 2.227413 0.000000 15 H 4.361009 2.184106 2.513621 1.126943 0.000000 16 H 3.775399 2.130247 2.640771 1.130920 1.809282 17 C 4.020373 2.528929 3.520314 1.534705 2.196886 18 H 4.929987 3.255798 4.128582 2.188050 2.308895 19 H 4.611430 3.322973 4.282182 2.181511 2.860731 20 C 3.410242 2.725679 3.818995 2.547468 3.374749 21 H 4.332198 3.820733 4.905720 3.533977 4.256707 22 C 2.178100 2.419953 3.418577 2.920011 3.914623 23 H 2.522884 3.426555 4.337909 4.014657 5.016005 16 17 18 19 20 16 H 0.000000 17 C 2.181141 0.000000 18 H 2.959883 1.127856 0.000000 19 H 2.275526 1.128481 1.799146 0.000000 20 C 3.226614 1.506383 2.171922 2.144365 0.000000 21 H 4.176332 2.212008 2.520798 2.574798 1.104949 22 C 3.414109 2.534649 3.419472 3.066715 1.410449 23 H 4.430325 3.514088 4.346403 3.904608 2.190986 21 22 23 21 H 0.000000 22 C 2.189679 0.000000 23 H 2.538292 1.101811 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 -0.252138 -0.695207 -1.117527 2 1 0 0.078097 -1.314036 -1.958732 3 6 0 -0.276534 0.731857 -1.096034 4 1 0 0.124795 1.387929 -1.874747 5 6 0 -1.377244 -1.158617 -0.250378 6 6 0 -1.465605 1.135244 -0.290349 7 8 0 -2.032061 -0.026288 0.287222 8 8 0 -1.906288 2.200713 0.112574 9 8 0 -1.838413 -2.249063 0.053640 10 6 0 2.333515 -0.579219 -0.697355 11 1 0 2.970070 -1.059902 -1.456896 12 6 0 1.399422 -1.338611 0.050995 13 1 0 1.299322 -2.422223 -0.136647 14 6 0 0.996259 -0.857308 1.419169 15 1 0 0.049718 -1.359667 1.768020 16 1 0 1.811961 -1.176314 2.134603 17 6 0 0.845633 0.668508 1.486361 18 1 0 -0.224397 0.932512 1.725938 19 1 0 1.458677 1.061422 2.348490 20 6 0 1.290066 1.378689 0.234439 21 1 0 1.094458 2.466110 0.221571 22 6 0 2.284142 0.819170 -0.595090 23 1 0 2.886297 1.454238 -1.264481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2069673 0.8912248 0.6807619 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 470.5154152750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999696 -0.023060 0.007962 -0.003657 Ang= -2.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.469293430850E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004555588 -0.000224419 -0.011090108 2 1 0.000783264 0.001852500 0.000667074 3 6 0.002048877 0.000603694 -0.001033424 4 1 0.001428138 -0.001936116 0.003605151 5 6 -0.002874512 0.005996830 0.003973504 6 6 0.002132428 -0.007004353 -0.022460316 7 8 -0.004117597 -0.001979036 0.007283127 8 8 -0.001986073 -0.001897449 0.007214506 9 8 -0.001537541 0.005204841 -0.002436340 10 6 0.009919320 0.012903494 0.001208310 11 1 0.002583050 0.000594265 -0.000474193 12 6 -0.001589751 0.014020630 0.006137005 13 1 0.000655535 0.002009205 -0.001518927 14 6 -0.011368627 0.004922416 -0.000082497 15 1 -0.004296748 0.001558502 -0.000065650 16 1 -0.000062378 0.000787676 0.003646194 17 6 -0.008133771 -0.003772851 -0.000723333 18 1 -0.002715963 -0.000293438 -0.001646408 19 1 -0.002130189 -0.001157421 0.002023182 20 6 0.005503656 -0.012190711 0.005832784 21 1 -0.000891279 -0.002421871 -0.000084787 22 6 0.009352638 -0.016439772 0.000547648 23 1 0.002741935 -0.001136614 -0.000522501 ------------------------------------------------------------------- Cartesian Forces: Max 0.022460316 RMS 0.005839523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019831683 RMS 0.003435997 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06104 -0.00120 0.00704 0.01036 0.01680 Eigenvalues --- 0.01911 0.01978 0.02151 0.02514 0.02890 Eigenvalues --- 0.03097 0.03544 0.03608 0.03662 0.04199 Eigenvalues --- 0.04446 0.04587 0.04989 0.05155 0.05830 Eigenvalues --- 0.06316 0.06852 0.07163 0.07378 0.07930 Eigenvalues --- 0.08331 0.08739 0.08750 0.09870 0.10275 Eigenvalues --- 0.11466 0.11896 0.12659 0.13918 0.15655 Eigenvalues --- 0.15846 0.17707 0.18813 0.19333 0.24429 Eigenvalues --- 0.25269 0.26336 0.27783 0.30293 0.31308 Eigenvalues --- 0.31372 0.31444 0.31750 0.32464 0.32684 Eigenvalues --- 0.32857 0.33058 0.33162 0.33736 0.34080 Eigenvalues --- 0.34250 0.37098 0.42918 0.43665 0.46098 Eigenvalues --- 0.49563 0.96201 0.974021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 R10 D2 D10 1 0.49214 0.46500 0.25403 0.18105 -0.18062 D11 D3 D29 D12 D52 1 -0.15667 0.14587 0.14522 -0.13705 0.13184 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01245 -0.01229 -0.01027 -0.06104 2 R2 0.06437 -0.12893 0.00047 -0.00120 3 R3 -0.00261 -0.02961 0.00053 0.00704 4 R4 -0.27133 0.49214 0.00119 0.01036 5 R5 0.01264 -0.01164 0.00239 0.01680 6 R6 0.00163 -0.02298 -0.00106 0.01911 7 R7 -0.29729 0.46500 0.00098 0.01978 8 R8 -0.00292 -0.02431 0.00068 0.02151 9 R9 0.00011 -0.01787 -0.00410 0.02514 10 R10 0.31839 0.25403 -0.00090 0.02890 11 R11 -0.01022 -0.02624 -0.00085 0.03097 12 R12 0.00036 -0.01586 -0.00624 0.03544 13 R13 -0.00335 0.00662 -0.00018 0.03608 14 R14 0.05378 -0.06169 0.00019 0.03662 15 R15 -0.03617 0.10907 -0.00619 0.04199 16 R16 0.00702 0.00182 -0.00174 0.04446 17 R17 0.02074 0.00440 0.00308 0.04587 18 R18 0.01288 -0.00378 0.00113 0.04989 19 R19 -0.00369 0.00950 -0.00241 0.05155 20 R20 0.00541 0.02128 -0.00098 0.05830 21 R21 -0.00229 -0.00010 0.00026 0.06316 22 R22 -0.00367 0.01321 0.00010 0.06852 23 R23 0.02614 -0.00770 -0.00098 0.07163 24 R24 0.00687 -0.00121 0.00231 0.07378 25 R25 0.05588 -0.06078 -0.00041 0.07930 26 R26 -0.00344 0.00743 0.00038 0.08331 27 A1 -0.06021 0.04440 -0.00087 0.08739 28 A2 -0.02521 0.02675 0.00160 0.08750 29 A3 0.12000 -0.09031 -0.00067 0.09870 30 A4 -0.01603 0.01743 0.00090 0.10275 31 A5 0.00204 -0.00887 -0.00079 0.11466 32 A6 0.05761 -0.05917 -0.00133 0.11896 33 A7 -0.05762 0.05031 -0.00195 0.12659 34 A8 -0.00579 0.01006 -0.00029 0.13918 35 A9 0.00750 -0.00486 0.00009 0.15655 36 A10 -0.03090 0.01040 -0.00045 0.15846 37 A11 0.11853 -0.09796 0.00072 0.17707 38 A12 0.05515 -0.03323 -0.00131 0.18813 39 A13 0.01017 -0.00553 0.00485 0.19333 40 A14 -0.00302 0.00652 0.00128 0.24429 41 A15 -0.06155 0.03437 -0.00724 0.25269 42 A16 -0.00707 -0.00050 0.00035 0.26336 43 A17 0.04848 -0.05183 -0.00174 0.27783 44 A18 0.01868 -0.01051 -0.00368 0.30293 45 A19 0.00442 -0.00287 -0.00087 0.31308 46 A20 -0.00159 -0.00198 -0.00103 0.31372 47 A21 0.00173 -0.00734 -0.00356 0.31444 48 A22 0.00969 -0.01944 -0.00284 0.31750 49 A23 -0.00604 0.01336 0.00837 0.32464 50 A24 0.02977 -0.01936 0.00045 0.32684 51 A25 -0.01991 0.00365 -0.00656 0.32857 52 A26 0.06547 -0.05905 -0.00016 0.33058 53 A27 0.02662 -0.04898 -0.00583 0.33162 54 A28 0.08113 -0.02804 -0.00206 0.33736 55 A29 -0.01579 0.03216 -0.00059 0.34080 56 A30 -0.05228 0.02757 -0.00138 0.34250 57 A31 -0.00775 0.00031 -0.00247 0.37098 58 A32 -0.00644 -0.00796 -0.00333 0.42918 59 A33 0.01164 -0.00911 0.00000 0.43665 60 A34 -0.02630 0.02221 -0.00744 0.46098 61 A35 -0.00523 -0.00056 -0.03767 0.49563 62 A36 0.02468 0.01834 0.00173 0.96201 63 A37 0.00246 -0.02587 -0.00611 0.97402 64 A38 -0.09426 0.01332 0.000001000.00000 65 A39 0.00663 0.02326 0.000001000.00000 66 A40 0.00123 -0.02031 0.000001000.00000 67 A41 -0.01339 0.00808 0.000001000.00000 68 A42 0.00645 -0.01083 0.000001000.00000 69 A43 -0.00335 0.01821 0.000001000.00000 70 A44 0.00389 -0.02110 0.000001000.00000 71 A45 0.06050 -0.04315 0.000001000.00000 72 A46 0.02710 -0.05579 0.000001000.00000 73 A47 0.07770 -0.02655 0.000001000.00000 74 A48 -0.00075 0.02845 0.000001000.00000 75 A49 -0.04769 0.02300 0.000001000.00000 76 A50 -0.01690 -0.00304 0.000001000.00000 77 A51 -0.01802 0.01679 0.000001000.00000 78 A52 0.02880 -0.02768 0.000001000.00000 79 A53 -0.00688 0.00683 0.000001000.00000 80 D1 0.01468 0.03670 0.000001000.00000 81 D2 -0.18288 0.18105 0.000001000.00000 82 D3 -0.12025 0.14587 0.000001000.00000 83 D4 0.20420 -0.13101 0.000001000.00000 84 D5 0.00664 0.01334 0.000001000.00000 85 D6 0.06927 -0.02184 0.000001000.00000 86 D7 0.14519 -0.06804 0.000001000.00000 87 D8 -0.05236 0.07631 0.000001000.00000 88 D9 0.01027 0.04114 0.000001000.00000 89 D10 0.19388 -0.18062 0.000001000.00000 90 D11 0.19772 -0.15667 0.000001000.00000 91 D12 0.16279 -0.13705 0.000001000.00000 92 D13 0.00401 -0.01758 0.000001000.00000 93 D14 0.00785 0.00637 0.000001000.00000 94 D15 -0.02707 0.02599 0.000001000.00000 95 D16 0.02412 -0.04530 0.000001000.00000 96 D17 0.02796 -0.02135 0.000001000.00000 97 D18 -0.01869 -0.03671 0.000001000.00000 98 D19 -0.01911 -0.05090 0.000001000.00000 99 D20 -0.04035 -0.02907 0.000001000.00000 100 D21 -0.00478 -0.04418 0.000001000.00000 101 D22 -0.00520 -0.05836 0.000001000.00000 102 D23 -0.02644 -0.03653 0.000001000.00000 103 D24 -0.01181 -0.03588 0.000001000.00000 104 D25 -0.01222 -0.05007 0.000001000.00000 105 D26 -0.03346 -0.02824 0.000001000.00000 106 D27 -0.01475 -0.00466 0.000001000.00000 107 D28 0.01302 -0.07871 0.000001000.00000 108 D29 -0.21079 0.14522 0.000001000.00000 109 D30 -0.18302 0.07117 0.000001000.00000 110 D31 -0.04289 0.01070 0.000001000.00000 111 D32 -0.01512 -0.06335 0.000001000.00000 112 D33 0.00219 -0.04017 0.000001000.00000 113 D34 -0.02008 -0.04392 0.000001000.00000 114 D35 -0.02257 -0.02784 0.000001000.00000 115 D36 0.01649 -0.05516 0.000001000.00000 116 D37 -0.00579 -0.05892 0.000001000.00000 117 D38 -0.00827 -0.04283 0.000001000.00000 118 D39 0.02012 -0.04391 0.000001000.00000 119 D40 -0.00216 -0.04766 0.000001000.00000 120 D41 -0.00464 -0.03158 0.000001000.00000 121 D42 -0.01266 0.01359 0.000001000.00000 122 D43 -0.01571 -0.00552 0.000001000.00000 123 D44 -0.06067 0.03195 0.000001000.00000 124 D45 0.03316 -0.01553 0.000001000.00000 125 D46 0.02209 -0.00762 0.000001000.00000 126 D47 0.03184 -0.00995 0.000001000.00000 127 D48 0.01621 -0.00392 0.000001000.00000 128 D49 -0.00517 0.05392 0.000001000.00000 129 D50 -0.06396 0.07019 0.000001000.00000 130 D51 0.00313 -0.01633 0.000001000.00000 131 D52 -0.18594 0.13184 0.000001000.00000 132 D53 -0.03530 0.05252 0.000001000.00000 133 D54 0.03179 -0.03400 0.000001000.00000 134 D55 -0.15728 0.11417 0.000001000.00000 135 D56 0.01131 -0.04145 0.000001000.00000 136 D57 -0.01289 -0.01620 0.000001000.00000 137 D58 -0.01369 -0.02710 0.000001000.00000 138 D59 -0.03789 -0.00185 0.000001000.00000 139 D60 0.07137 0.02740 0.000001000.00000 140 D61 0.06849 0.01721 0.000001000.00000 141 D62 0.06368 -0.00756 0.000001000.00000 142 D63 0.18165 -0.05091 0.000001000.00000 143 D64 0.17877 -0.06111 0.000001000.00000 144 D65 0.17395 -0.08588 0.000001000.00000 145 D66 -0.00272 0.10013 0.000001000.00000 146 D67 -0.00561 0.08994 0.000001000.00000 147 D68 -0.01042 0.06517 0.000001000.00000 148 D69 0.01997 -0.05031 0.000001000.00000 149 D70 0.01249 -0.03494 0.000001000.00000 150 D71 -0.00057 -0.01354 0.000001000.00000 151 D72 -0.04155 0.03764 0.000001000.00000 152 D73 -0.02951 0.02617 0.000001000.00000 153 D74 -0.03254 -0.01003 0.000001000.00000 154 D75 -0.03247 0.01751 0.000001000.00000 155 D76 -0.02043 0.00604 0.000001000.00000 156 D77 -0.02346 -0.03016 0.000001000.00000 157 D78 -0.04159 0.02291 0.000001000.00000 158 D79 -0.02955 0.01144 0.000001000.00000 159 D80 -0.03258 -0.02476 0.000001000.00000 160 D81 -0.00976 0.03879 0.000001000.00000 161 D82 0.05246 -0.03915 0.000001000.00000 162 D83 -0.12799 0.09149 0.000001000.00000 163 D84 -0.00604 -0.01188 0.000001000.00000 164 D85 0.05617 -0.08982 0.000001000.00000 165 D86 -0.12428 0.04082 0.000001000.00000 166 D87 -0.01412 0.00315 0.000001000.00000 167 D88 0.04809 -0.07479 0.000001000.00000 168 D89 -0.13236 0.05585 0.000001000.00000 169 D90 0.04873 -0.01255 0.000001000.00000 170 D91 0.07670 -0.04146 0.000001000.00000 171 D92 0.15986 -0.07585 0.000001000.00000 172 D93 0.18783 -0.10476 0.000001000.00000 173 D94 -0.02775 0.06944 0.000001000.00000 174 D95 0.00023 0.04053 0.000001000.00000 RFO step: Lambda0=1.681021521D-03 Lambda=-7.21695969D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.788 Iteration 1 RMS(Cart)= 0.05004689 RMS(Int)= 0.00198849 Iteration 2 RMS(Cart)= 0.00197589 RMS(Int)= 0.00092021 Iteration 3 RMS(Cart)= 0.00000580 RMS(Int)= 0.00092020 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06977 -0.00160 0.00000 -0.00682 -0.00682 2.06295 R2 2.69746 -0.00998 0.00000 -0.04046 -0.04053 2.65693 R3 2.82358 -0.00697 0.00000 -0.02905 -0.02906 2.79452 R4 4.01186 -0.00784 0.00000 0.03445 0.03482 4.04668 R5 2.06827 -0.00172 0.00000 -0.00790 -0.00790 2.06037 R6 2.81926 -0.00670 0.00000 -0.02762 -0.02723 2.79204 R7 4.07182 -0.00768 0.00000 0.06271 0.06228 4.13409 R8 2.67245 -0.00659 0.00000 -0.02153 -0.02239 2.65007 R9 2.30994 -0.00557 0.00000 -0.01058 -0.01058 2.29936 R10 4.68659 -0.00151 0.00000 0.20545 0.20541 4.89200 R11 2.67489 -0.00593 0.00000 -0.01914 -0.01981 2.65508 R12 2.30808 -0.00183 0.00000 -0.00561 -0.00561 2.30247 R13 2.08141 -0.00250 0.00000 -0.00454 -0.00454 2.07688 R14 2.67864 -0.01476 0.00000 -0.03570 -0.03605 2.64258 R15 2.65127 -0.01983 0.00000 -0.01957 -0.01929 2.63199 R16 2.08680 -0.00224 0.00000 -0.00531 -0.00531 2.08149 R17 2.84471 -0.01354 0.00000 -0.03959 -0.04062 2.80408 R18 2.12961 -0.00271 0.00000 -0.00991 -0.00906 2.12056 R19 2.13713 -0.00371 0.00000 -0.00671 -0.00671 2.13042 R20 2.90017 -0.01240 0.00000 -0.02650 -0.02572 2.87445 R21 2.13134 -0.00308 0.00000 -0.00910 -0.00910 2.12224 R22 2.13252 -0.00278 0.00000 -0.00525 -0.00525 2.12727 R23 2.84665 -0.01540 0.00000 -0.04287 -0.04247 2.80418 R24 2.08805 -0.00242 0.00000 -0.00644 -0.00644 2.08161 R25 2.66536 -0.01057 0.00000 -0.03051 -0.02990 2.63546 R26 2.08212 -0.00290 0.00000 -0.00536 -0.00536 2.07676 A1 2.19145 0.00001 0.00000 0.01340 0.01320 2.20465 A2 2.09155 -0.00004 0.00000 -0.00411 -0.00318 2.08837 A3 1.58774 0.00052 0.00000 -0.02937 -0.02924 1.55851 A4 1.86341 -0.00081 0.00000 -0.00333 -0.00382 1.85959 A5 1.88388 -0.00109 0.00000 0.00396 0.00408 1.88796 A6 1.74402 0.00230 0.00000 0.01798 0.01729 1.76131 A7 2.19235 -0.00103 0.00000 0.00561 0.00510 2.19745 A8 1.86719 0.00040 0.00000 0.00256 0.00248 1.86966 A9 1.87233 -0.00174 0.00000 -0.01466 -0.01655 1.85578 A10 2.11112 0.00038 0.00000 0.02212 0.02089 2.13201 A11 1.56357 0.00223 0.00000 0.00394 0.00532 1.56889 A12 1.73641 -0.00020 0.00000 -0.05253 -0.05264 1.68377 A13 1.89753 0.00250 0.00000 0.01467 0.01463 1.91215 A14 2.35336 -0.00047 0.00000 0.00039 -0.00018 2.35319 A15 1.63505 -0.00308 0.00000 -0.01084 -0.01340 1.62165 A16 2.03201 -0.00201 0.00000 -0.01486 -0.01428 2.01773 A17 1.59274 0.00144 0.00000 0.09027 0.08975 1.68250 A18 1.51311 0.00098 0.00000 -0.06526 -0.06293 1.45018 A19 1.89382 0.00159 0.00000 0.01159 0.01072 1.90454 A20 2.34843 0.00131 0.00000 0.01210 0.00967 2.35811 A21 2.02288 -0.00187 0.00000 -0.00331 -0.00586 2.01701 A22 1.89296 -0.00328 0.00000 -0.01793 -0.01791 1.87505 A23 2.10727 -0.00094 0.00000 -0.00076 -0.00028 2.10700 A24 2.10086 0.00049 0.00000 0.00133 0.00173 2.10258 A25 2.06270 0.00050 0.00000 -0.00130 -0.00218 2.06052 A26 1.63053 0.00074 0.00000 0.00131 0.00144 1.63197 A27 1.70454 -0.00072 0.00000 -0.02312 -0.02197 1.68257 A28 1.76706 0.00197 0.00000 0.01462 0.01314 1.78020 A29 2.08947 0.00094 0.00000 0.01165 0.01187 2.10135 A30 2.07720 -0.00166 0.00000 -0.01470 -0.01415 2.06305 A31 2.03074 -0.00014 0.00000 0.00626 0.00566 2.03641 A32 1.94311 -0.00028 0.00000 -0.00354 -0.00635 1.93675 A33 1.86670 -0.00024 0.00000 -0.00913 -0.00784 1.85887 A34 1.96487 0.00062 0.00000 0.00130 0.00023 1.96510 A35 1.85901 0.00011 0.00000 -0.00494 -0.00512 1.85389 A36 1.92538 -0.00025 0.00000 0.02809 0.03116 1.95654 A37 1.90026 0.00001 0.00000 -0.01391 -0.01458 1.88568 A38 1.76726 -0.00015 0.00000 -0.07381 -0.07571 1.69155 A39 1.91254 0.00099 0.00000 0.01984 0.02058 1.93313 A40 1.90318 0.00039 0.00000 -0.00805 -0.00810 1.89508 A41 1.98600 -0.00122 0.00000 0.00104 -0.00048 1.98552 A42 1.84586 0.00025 0.00000 -0.00569 -0.00582 1.84004 A43 1.92419 -0.00030 0.00000 0.00607 0.00593 1.93013 A44 1.88651 0.00000 0.00000 -0.01451 -0.01375 1.87277 A45 1.72859 0.00304 0.00000 0.00012 -0.00140 1.72718 A46 1.73101 -0.00122 0.00000 -0.02359 -0.02349 1.70752 A47 1.60099 -0.00028 0.00000 -0.01375 -0.01274 1.58825 A48 2.00580 0.00040 0.00000 0.00765 0.00813 2.01394 A49 2.10563 -0.00209 0.00000 -0.00196 -0.00241 2.10322 A50 2.10403 0.00109 0.00000 0.00877 0.00812 2.11216 A51 2.05225 0.00214 0.00000 0.00625 0.00627 2.05852 A52 2.10712 -0.00075 0.00000 -0.00556 -0.00562 2.10150 A53 2.11045 -0.00134 0.00000 -0.00396 -0.00413 2.10633 D1 -0.11515 0.00080 0.00000 -0.04006 -0.03970 -0.15484 D2 2.53222 0.00051 0.00000 0.02775 0.02848 2.56070 D3 -1.90107 -0.00026 0.00000 -0.03618 -0.03579 -1.93686 D4 -2.70980 0.00240 0.00000 -0.04854 -0.04908 -2.75888 D5 -0.06243 0.00211 0.00000 0.01927 0.01910 -0.04333 D6 1.78747 0.00134 0.00000 -0.04465 -0.04518 1.74229 D7 1.71177 0.00060 0.00000 -0.06903 -0.06866 1.64312 D8 -1.92405 0.00030 0.00000 -0.00122 -0.00048 -1.92452 D9 -0.07414 -0.00046 0.00000 -0.06514 -0.06475 -0.13890 D10 -2.65001 0.00083 0.00000 -0.00252 -0.00251 -2.65252 D11 0.46405 0.00184 0.00000 0.00727 0.00764 0.47168 D12 2.01734 0.00016 0.00000 -0.09556 -0.09443 1.92291 D13 -0.01791 -0.00063 0.00000 0.01193 0.01229 -0.00562 D14 3.09615 0.00039 0.00000 0.02172 0.02243 3.11859 D15 -1.63374 -0.00130 0.00000 -0.08112 -0.07963 -1.71337 D16 1.94190 -0.00115 0.00000 0.02234 0.02243 1.96433 D17 -1.22723 -0.00013 0.00000 0.03213 0.03258 -1.19466 D18 1.26288 0.00064 0.00000 0.05577 0.05653 1.31941 D19 -0.84210 -0.00036 0.00000 0.04708 0.04736 -0.79474 D20 -2.91746 -0.00052 0.00000 0.04361 0.04472 -2.87274 D21 -0.97266 0.00071 0.00000 0.05259 0.05335 -0.91931 D22 -3.07764 -0.00029 0.00000 0.04390 0.04418 -3.03346 D23 1.13019 -0.00045 0.00000 0.04043 0.04154 1.17173 D24 -2.91650 0.00098 0.00000 0.04752 0.04892 -2.86758 D25 1.26171 -0.00002 0.00000 0.03883 0.03975 1.30145 D26 -0.81365 -0.00017 0.00000 0.03536 0.03711 -0.77654 D27 0.12280 -0.00280 0.00000 -0.04365 -0.04390 0.07890 D28 3.04520 0.00316 0.00000 0.07813 0.07760 3.12280 D29 2.79796 -0.00356 0.00000 0.01506 0.01602 2.81399 D30 -0.56282 0.00240 0.00000 0.13683 0.13752 -0.42530 D31 -1.82258 -0.00095 0.00000 -0.00778 -0.00672 -1.82929 D32 1.09983 0.00500 0.00000 0.11399 0.11478 1.21461 D33 -1.01140 0.00011 0.00000 0.05635 0.05647 -0.95493 D34 -3.05790 -0.00080 0.00000 0.05450 0.05434 -3.00357 D35 1.10760 -0.00169 0.00000 0.05155 0.05128 1.15888 D36 3.04797 0.00074 0.00000 0.05217 0.05275 3.10072 D37 1.00147 -0.00016 0.00000 0.05032 0.05062 1.05209 D38 -1.11621 -0.00105 0.00000 0.04737 0.04757 -1.06865 D39 0.92991 -0.00005 0.00000 0.03381 0.03502 0.96493 D40 -1.11659 -0.00096 0.00000 0.03196 0.03289 -1.08370 D41 3.04891 -0.00185 0.00000 0.02900 0.02983 3.07874 D42 0.09571 -0.00137 0.00000 -0.04107 -0.04097 0.05474 D43 -3.02408 -0.00219 0.00000 -0.04899 -0.04910 -3.07318 D44 1.74183 -0.00401 0.00000 -0.02099 -0.02202 1.71981 D45 0.18019 0.00083 0.00000 0.11643 0.11464 0.29483 D46 -1.71961 -0.00165 0.00000 0.09539 0.09352 -1.62608 D47 2.53203 0.00045 0.00000 0.11483 0.11586 2.64789 D48 -0.13474 0.00274 0.00000 0.05324 0.05298 -0.08176 D49 -3.10323 -0.00232 0.00000 -0.04471 -0.04374 3.13622 D50 -1.77238 0.00058 0.00000 0.02642 0.02530 -1.74708 D51 -0.01251 0.00035 0.00000 0.00226 0.00248 -0.01002 D52 2.68054 -0.00180 0.00000 0.01172 0.01224 2.69278 D53 1.20159 0.00103 0.00000 0.02162 0.02062 1.22221 D54 2.96146 0.00079 0.00000 -0.00254 -0.00220 2.95926 D55 -0.62868 -0.00135 0.00000 0.00692 0.00756 -0.62112 D56 2.95836 0.00029 0.00000 -0.04133 -0.04160 2.91676 D57 -0.00988 0.00011 0.00000 -0.01999 -0.02017 -0.03005 D58 -0.01625 -0.00001 0.00000 -0.03634 -0.03673 -0.05298 D59 -2.98448 -0.00019 0.00000 -0.01500 -0.01531 -2.99979 D60 1.09452 -0.00035 0.00000 0.09197 0.09354 1.18806 D61 3.11876 -0.00050 0.00000 0.07887 0.07966 -3.08476 D62 -1.07801 -0.00028 0.00000 0.05657 0.05691 -1.02110 D63 2.84618 0.00120 0.00000 0.09784 0.09864 2.94482 D64 -1.41276 0.00105 0.00000 0.08473 0.08476 -1.32800 D65 0.67366 0.00127 0.00000 0.06243 0.06201 0.73566 D66 -0.72919 -0.00058 0.00000 0.10858 0.10985 -0.61933 D67 1.29505 -0.00073 0.00000 0.09548 0.09597 1.39103 D68 -2.90171 -0.00051 0.00000 0.07318 0.07322 -2.82849 D69 -0.80882 -0.00016 0.00000 -0.09640 -0.09357 -0.90239 D70 -2.83778 0.00020 0.00000 -0.08078 -0.07806 -2.91585 D71 1.38577 0.00026 0.00000 -0.07631 -0.07428 1.31149 D72 2.03992 -0.00033 0.00000 -0.06702 -0.06759 1.97234 D73 -2.23045 0.00073 0.00000 -0.06738 -0.06783 -2.29829 D74 -0.12314 0.00019 0.00000 -0.09103 -0.09133 -0.21447 D75 -0.14232 -0.00024 0.00000 -0.08490 -0.08386 -0.22618 D76 1.87049 0.00082 0.00000 -0.08526 -0.08411 1.78638 D77 -2.30538 0.00029 0.00000 -0.10891 -0.10760 -2.41299 D78 -2.17643 -0.00024 0.00000 -0.08673 -0.08658 -2.26301 D79 -0.16362 0.00082 0.00000 -0.08709 -0.08682 -0.25044 D80 1.94369 0.00029 0.00000 -0.11074 -0.11032 1.83337 D81 1.21177 0.00030 0.00000 0.05062 0.05129 1.26306 D82 3.03738 0.00061 0.00000 0.02600 0.02606 3.06344 D83 -0.48918 -0.00074 0.00000 0.06733 0.06780 -0.42138 D84 -0.94498 0.00014 0.00000 0.01903 0.01964 -0.92534 D85 0.88063 0.00045 0.00000 -0.00560 -0.00559 0.87504 D86 -2.64593 -0.00091 0.00000 0.03573 0.03615 -2.60978 D87 -2.95479 0.00000 0.00000 0.03070 0.03112 -2.92367 D88 -1.12918 0.00031 0.00000 0.00607 0.00589 -1.12329 D89 1.62744 -0.00104 0.00000 0.04740 0.04763 1.67507 D90 -1.18593 -0.00126 0.00000 0.00976 0.01024 -1.17569 D91 1.78196 -0.00102 0.00000 -0.01179 -0.01140 1.77056 D92 0.58686 0.00180 0.00000 0.00121 0.00052 0.58737 D93 -2.72844 0.00205 0.00000 -0.02034 -0.02112 -2.74957 D94 -2.96131 0.00017 0.00000 0.04442 0.04444 -2.91687 D95 0.00658 0.00042 0.00000 0.02287 0.02280 0.02938 Item Value Threshold Converged? Maximum Force 0.019832 0.000450 NO RMS Force 0.003436 0.000300 NO Maximum Displacement 0.225985 0.001800 NO RMS Displacement 0.050455 0.001200 NO Predicted change in Energy=-3.282386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017805 -0.775148 2.738017 2 1 0 -0.804910 -1.497327 2.963089 3 6 0 -0.138976 0.625266 2.768852 4 1 0 -1.067328 1.184231 2.889178 5 6 0 1.383262 -1.084632 3.095886 6 6 0 1.165990 1.165385 3.202779 7 8 0 2.083105 0.108325 3.327566 8 8 0 1.621717 2.280925 3.382818 9 8 0 2.025596 -2.107818 3.240874 10 6 0 -1.250761 -0.720658 0.417640 11 1 0 -2.211920 -1.253065 0.393182 12 6 0 -0.062102 -1.404419 0.691632 13 1 0 -0.076087 -2.486649 0.896160 14 6 0 1.207265 -0.841668 0.168324 15 1 0 2.093328 -1.359896 0.621704 16 1 0 1.232988 -1.079613 -0.933347 17 6 0 1.285501 0.669217 0.325898 18 1 0 2.085348 0.951802 1.061843 19 1 0 1.609949 1.115836 -0.655157 20 6 0 -0.006848 1.299918 0.692009 21 1 0 0.035026 2.383011 0.888360 22 6 0 -1.213394 0.671253 0.385391 23 1 0 -2.143690 1.250992 0.306700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091666 0.000000 3 C 1.405985 2.233069 0.000000 4 H 2.227895 2.695380 1.090301 0.000000 5 C 1.478796 2.230706 2.312556 3.346021 0.000000 6 C 2.320138 3.321435 1.477484 2.255307 2.263009 7 O 2.354127 3.324394 2.348837 3.357824 1.402356 8 O 3.527518 4.509976 2.493632 2.945739 3.386173 9 O 2.490855 2.908888 3.518228 4.530723 1.216768 10 C 2.628174 2.698390 2.928443 3.125820 3.774063 11 H 3.246659 2.940028 3.670018 3.671580 4.500923 12 C 2.141410 2.391635 2.905233 3.541298 2.823434 13 H 2.514969 2.404608 3.632485 4.293022 2.989004 14 C 2.847550 3.505632 3.275211 4.084248 2.942893 15 H 3.045914 3.728372 3.678899 4.647985 2.588733 16 H 3.890513 4.416982 4.300602 5.002813 4.032037 17 C 3.098889 4.002313 2.828267 3.517307 3.279996 18 H 3.196118 4.238698 2.822787 3.651375 2.962654 19 H 4.211773 5.074630 3.875982 4.442387 4.354740 20 C 2.914133 3.690432 2.187668 2.442448 3.660206 21 H 3.660327 4.479622 2.579960 2.579832 4.326137 22 C 3.009379 3.393247 2.614838 2.559967 4.143976 23 H 3.812602 4.049937 3.236140 2.798608 5.066960 6 7 8 9 10 6 C 0.000000 7 O 1.405008 0.000000 8 O 1.218414 2.221739 0.000000 9 O 3.384409 2.218583 4.409573 0.000000 10 C 4.141841 4.502171 5.104205 4.541957 0.000000 11 H 5.015277 5.376916 6.010306 5.176533 1.099037 12 C 3.797099 3.720008 4.864102 3.369257 1.398395 13 H 4.494508 4.160257 5.638774 3.171477 2.174296 14 C 3.638389 3.413267 4.500592 3.422479 2.473599 15 H 3.728129 3.078550 4.593664 2.724706 3.410747 16 H 4.706595 4.504362 5.483941 4.371447 2.850091 17 C 2.921799 3.156071 3.472089 4.093500 2.893578 18 H 2.339752 2.417635 2.714488 3.756730 3.787050 19 H 3.883712 4.135340 4.202714 5.073830 3.564725 20 C 2.774457 3.568468 3.294700 4.715952 2.388583 21 H 2.849250 3.913892 2.958095 5.446488 3.392284 22 C 3.720660 4.454233 4.428709 5.134985 1.392787 23 H 4.398702 5.319503 4.970065 6.105237 2.167264 11 12 13 14 15 11 H 0.000000 12 C 2.175706 0.000000 13 H 2.517240 1.101476 0.000000 14 C 3.451179 1.483858 2.209684 0.000000 15 H 4.312632 2.157024 2.459931 1.122150 0.000000 16 H 3.695558 2.103167 2.653398 1.127368 1.799146 17 C 3.991447 2.499952 3.484051 1.521093 2.203948 18 H 4.875967 3.209420 4.064751 2.187679 2.353240 19 H 4.617075 3.310782 4.269332 2.161503 2.827238 20 C 3.386645 2.704902 3.792699 2.516885 3.389734 21 H 4.302908 3.793779 4.870934 3.505873 4.279844 22 C 2.167975 2.393255 3.395099 2.862802 3.887907 23 H 2.506478 3.395936 4.311891 3.953134 4.986811 16 17 18 19 20 16 H 0.000000 17 C 2.155658 0.000000 18 H 2.972196 1.123042 0.000000 19 H 2.244879 1.125701 1.789134 0.000000 20 C 3.137060 1.483910 2.152962 2.112528 0.000000 21 H 4.091881 2.194799 2.506447 2.543336 1.101543 22 C 3.284720 2.499604 3.379052 3.041654 1.394628 23 H 4.286186 3.478244 4.306335 3.877273 2.171854 21 22 23 21 H 0.000000 22 C 2.177532 0.000000 23 H 2.523212 1.098972 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 -0.256954 -0.670762 -1.130950 2 1 0 0.080841 -1.279720 -1.971665 3 6 0 -0.327263 0.732996 -1.094726 4 1 0 0.071324 1.412815 -1.848205 5 6 0 -1.338441 -1.169379 -0.254249 6 6 0 -1.484528 1.088900 -0.247951 7 8 0 -2.033172 -0.083636 0.298121 8 8 0 -1.988580 2.131371 0.131151 9 8 0 -1.745746 -2.270993 0.063671 10 6 0 2.332304 -0.441264 -0.743163 11 1 0 2.957499 -0.837696 -1.555476 12 6 0 1.473635 -1.281459 -0.027433 13 1 0 1.406413 -2.352357 -0.276245 14 6 0 1.108277 -0.895163 1.357891 15 1 0 0.267720 -1.530736 1.743551 16 1 0 2.002628 -1.130802 2.002538 17 6 0 0.810012 0.590459 1.490885 18 1 0 -0.274809 0.759055 1.727454 19 1 0 1.375730 0.991914 2.377451 20 6 0 1.216730 1.390128 0.308896 21 1 0 0.943871 2.456775 0.343676 22 6 0 2.221061 0.932681 -0.543775 23 1 0 2.779773 1.633993 -1.179182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2281774 0.8956828 0.6875200 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 472.3481966003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999684 -0.015566 -0.005475 -0.018946 Ang= -2.88 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) = -0.477083165308E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-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 -0.006866435 -0.004639197 -0.002529148 2 1 -0.002182077 -0.000378303 -0.000197037 3 6 -0.007378822 0.004157545 -0.000811847 4 1 -0.000330113 0.001185318 0.002554432 5 6 0.003411226 -0.004463380 0.001475108 6 6 0.003166880 0.006249876 -0.007136277 7 8 0.005096325 0.001258784 0.005967533 8 8 0.000891992 0.007671650 0.004160168 9 8 0.005376749 -0.010577323 0.000164381 10 6 -0.000865748 -0.004398761 -0.000302085 11 1 -0.000218454 -0.000236398 -0.000659652 12 6 -0.005745388 -0.002338197 0.001792103 13 1 0.000260502 -0.000691826 -0.000822761 14 6 0.001623246 0.000825962 -0.002961783 15 1 -0.000041925 0.002802089 0.002454959 16 1 0.001187300 -0.001255556 -0.000584250 17 6 0.005490738 -0.000235318 -0.004130147 18 1 0.000910903 -0.000620101 0.000104229 19 1 0.000279181 0.000394347 -0.001280777 20 6 -0.002436417 0.000921823 0.002212763 21 1 -0.001077510 0.000816762 -0.000027293 22 6 -0.000255272 0.003062059 0.001139195 23 1 -0.000296881 0.000488145 -0.000581816 ------------------------------------------------------------------- Cartesian Forces: Max 0.010577323 RMS 0.003282244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011752505 RMS 0.002243439 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 --- -0.06179 -0.00298 0.00704 0.01026 0.01671 Eigenvalues --- 0.01921 0.01981 0.02183 0.02526 0.02843 Eigenvalues --- 0.03095 0.03455 0.03513 0.03747 0.04145 Eigenvalues --- 0.04466 0.04590 0.04996 0.05113 0.05827 Eigenvalues --- 0.06298 0.06972 0.07248 0.07496 0.07797 Eigenvalues --- 0.08367 0.08751 0.08857 0.09874 0.10230 Eigenvalues --- 0.11444 0.12037 0.12492 0.13907 0.15597 Eigenvalues --- 0.15822 0.17734 0.18708 0.19396 0.24892 Eigenvalues --- 0.25278 0.26232 0.27740 0.30286 0.31311 Eigenvalues --- 0.31372 0.31473 0.31855 0.32564 0.32684 Eigenvalues --- 0.32913 0.33058 0.33275 0.33783 0.34080 Eigenvalues --- 0.34259 0.37065 0.42966 0.43715 0.46438 Eigenvalues --- 0.50702 0.96202 0.977411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 R10 D2 D10 1 0.49432 0.46988 0.26341 0.18215 -0.17654 D11 D3 D29 D12 D4 1 -0.15373 0.14627 0.14479 -0.13745 -0.13268 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01330 -0.01095 -0.00172 -0.06179 2 R2 0.06787 -0.12257 0.00006 -0.00298 3 R3 0.00177 -0.01949 0.00101 0.00704 4 R4 -0.27306 0.49432 0.00257 0.01026 5 R5 0.01363 -0.01084 0.00103 0.01671 6 R6 0.00444 -0.01631 -0.00091 0.01921 7 R7 -0.30472 0.46988 -0.00061 0.01981 8 R8 0.00061 -0.01897 -0.00061 0.02183 9 R9 0.00145 -0.01434 -0.00072 0.02526 10 R10 0.29152 0.26341 -0.00031 0.02843 11 R11 -0.00788 -0.02083 0.00007 0.03095 12 R12 0.00107 -0.01357 -0.00319 0.03455 13 R13 -0.00277 0.00701 -0.00019 0.03513 14 R14 0.05890 -0.06104 -0.00202 0.03747 15 R15 -0.03373 0.11360 -0.00244 0.04145 16 R16 0.00769 0.00237 -0.00104 0.04466 17 R17 0.02409 0.00876 0.00002 0.04590 18 R18 0.01545 -0.00288 0.00045 0.04996 19 R19 -0.00283 0.01057 0.00009 0.05113 20 R20 0.00938 0.02281 -0.00060 0.05827 21 R21 -0.00113 0.00052 -0.00030 0.06298 22 R22 -0.00300 0.01451 -0.00121 0.06972 23 R23 0.03397 -0.00219 -0.00100 0.07248 24 R24 0.00768 -0.00050 0.00125 0.07496 25 R25 0.05910 -0.05901 0.00016 0.07797 26 R26 -0.00276 0.00804 -0.00079 0.08367 27 A1 -0.05984 0.04194 -0.00051 0.08751 28 A2 -0.02159 0.02584 0.00125 0.08857 29 A3 0.12202 -0.09253 0.00078 0.09874 30 A4 -0.01852 0.01879 0.00088 0.10230 31 A5 0.00175 -0.00585 0.00093 0.11444 32 A6 0.05697 -0.05950 -0.00152 0.12037 33 A7 -0.05455 0.04804 -0.00049 0.12492 34 A8 -0.00294 0.00849 0.00174 0.13907 35 A9 0.00954 -0.00643 0.00009 0.15597 36 A10 -0.02706 0.00474 -0.00017 0.15822 37 A11 0.11754 -0.09611 0.00099 0.17734 38 A12 0.05990 -0.03297 0.00414 0.18708 39 A13 0.00970 -0.00734 0.00100 0.19396 40 A14 -0.00404 0.00589 -0.00040 0.24892 41 A15 -0.06431 0.03598 0.00324 0.25278 42 A16 -0.00561 0.00175 0.00300 0.26232 43 A17 0.03819 -0.04832 -0.00152 0.27740 44 A18 0.02947 -0.01354 0.00024 0.30286 45 A19 0.00126 -0.00142 0.00069 0.31311 46 A20 -0.00266 -0.00098 -0.00004 0.31372 47 A21 0.00225 -0.00231 0.00163 0.31473 48 A22 0.01136 -0.01835 0.00488 0.31855 49 A23 -0.00594 0.01442 -0.00408 0.32564 50 A24 0.02988 -0.01853 -0.00042 0.32684 51 A25 -0.01985 0.00162 -0.00321 0.32913 52 A26 0.06666 -0.05882 0.00045 0.33058 53 A27 0.02924 -0.04907 0.00535 0.33275 54 A28 0.07919 -0.02853 0.00332 0.33783 55 A29 -0.01647 0.03247 0.00043 0.34080 56 A30 -0.05116 0.02732 -0.00013 0.34259 57 A31 -0.00730 -0.00066 -0.00117 0.37065 58 A32 -0.00623 -0.00963 0.00427 0.42966 59 A33 0.01440 -0.00928 -0.00627 0.43715 60 A34 -0.02939 0.02564 0.01319 0.46438 61 A35 -0.00563 0.00017 0.01468 0.50702 62 A36 0.02439 0.01653 -0.00028 0.96202 63 A37 0.00372 -0.02717 0.01554 0.97741 64 A38 -0.08210 0.01078 0.000001000.00000 65 A39 0.00500 0.02269 0.000001000.00000 66 A40 0.00114 -0.01971 0.000001000.00000 67 A41 -0.01306 0.00416 0.000001000.00000 68 A42 0.00714 -0.01104 0.000001000.00000 69 A43 -0.00465 0.01935 0.000001000.00000 70 A44 0.00618 -0.01920 0.000001000.00000 71 A45 0.06121 -0.04386 0.000001000.00000 72 A46 0.02857 -0.05681 0.000001000.00000 73 A47 0.07922 -0.02521 0.000001000.00000 74 A48 0.00036 0.02817 0.000001000.00000 75 A49 -0.04544 0.02196 0.000001000.00000 76 A50 -0.01457 -0.00678 0.000001000.00000 77 A51 -0.01965 0.01846 0.000001000.00000 78 A52 0.03010 -0.02820 0.000001000.00000 79 A53 -0.00564 0.00541 0.000001000.00000 80 D1 0.01864 0.03650 0.000001000.00000 81 D2 -0.18781 0.18215 0.000001000.00000 82 D3 -0.11885 0.14627 0.000001000.00000 83 D4 0.21041 -0.13268 0.000001000.00000 84 D5 0.00397 0.01297 0.000001000.00000 85 D6 0.07292 -0.02291 0.000001000.00000 86 D7 0.15333 -0.07115 0.000001000.00000 87 D8 -0.05311 0.07450 0.000001000.00000 88 D9 0.01584 0.03862 0.000001000.00000 89 D10 0.19276 -0.17654 0.000001000.00000 90 D11 0.19671 -0.15373 0.000001000.00000 91 D12 0.17459 -0.13745 0.000001000.00000 92 D13 0.00212 -0.01475 0.000001000.00000 93 D14 0.00607 0.00806 0.000001000.00000 94 D15 -0.01605 0.02434 0.000001000.00000 95 D16 0.02085 -0.03889 0.000001000.00000 96 D17 0.02479 -0.01609 0.000001000.00000 97 D18 -0.02675 -0.03270 0.000001000.00000 98 D19 -0.02530 -0.04896 0.000001000.00000 99 D20 -0.04607 -0.02624 0.000001000.00000 100 D21 -0.01236 -0.03880 0.000001000.00000 101 D22 -0.01091 -0.05505 0.000001000.00000 102 D23 -0.03168 -0.03234 0.000001000.00000 103 D24 -0.01695 -0.03204 0.000001000.00000 104 D25 -0.01550 -0.04830 0.000001000.00000 105 D26 -0.03627 -0.02558 0.000001000.00000 106 D27 -0.00862 -0.00705 0.000001000.00000 107 D28 0.00335 -0.07215 0.000001000.00000 108 D29 -0.21412 0.14479 0.000001000.00000 109 D30 -0.20214 0.07969 0.000001000.00000 110 D31 -0.04010 0.00998 0.000001000.00000 111 D32 -0.02813 -0.05513 0.000001000.00000 112 D33 -0.00431 -0.03579 0.000001000.00000 113 D34 -0.02628 -0.04057 0.000001000.00000 114 D35 -0.02812 -0.02339 0.000001000.00000 115 D36 0.00838 -0.05014 0.000001000.00000 116 D37 -0.01358 -0.05492 0.000001000.00000 117 D38 -0.01542 -0.03774 0.000001000.00000 118 D39 0.01587 -0.03983 0.000001000.00000 119 D40 -0.00610 -0.04461 0.000001000.00000 120 D41 -0.00794 -0.02744 0.000001000.00000 121 D42 -0.00707 0.00976 0.000001000.00000 122 D43 -0.01016 -0.00825 0.000001000.00000 123 D44 -0.06051 0.02947 0.000001000.00000 124 D45 0.01512 -0.01030 0.000001000.00000 125 D46 0.01055 -0.00325 0.000001000.00000 126 D47 0.01734 -0.00803 0.000001000.00000 127 D48 0.00921 -0.00079 0.000001000.00000 128 D49 0.00014 0.05004 0.000001000.00000 129 D50 -0.06791 0.06995 0.000001000.00000 130 D51 0.00401 -0.01787 0.000001000.00000 131 D52 -0.18668 0.13081 0.000001000.00000 132 D53 -0.03830 0.05180 0.000001000.00000 133 D54 0.03362 -0.03601 0.000001000.00000 134 D55 -0.15707 0.11267 0.000001000.00000 135 D56 0.01684 -0.04258 0.000001000.00000 136 D57 -0.00985 -0.01858 0.000001000.00000 137 D58 -0.00904 -0.02786 0.000001000.00000 138 D59 -0.03572 -0.00386 0.000001000.00000 139 D60 0.06229 0.02980 0.000001000.00000 140 D61 0.06056 0.01988 0.000001000.00000 141 D62 0.05774 -0.00474 0.000001000.00000 142 D63 0.17098 -0.04755 0.000001000.00000 143 D64 0.16925 -0.05747 0.000001000.00000 144 D65 0.16643 -0.08209 0.000001000.00000 145 D66 -0.01442 0.10362 0.000001000.00000 146 D67 -0.01614 0.09370 0.000001000.00000 147 D68 -0.01896 0.06908 0.000001000.00000 148 D69 0.03711 -0.04954 0.000001000.00000 149 D70 0.02637 -0.03380 0.000001000.00000 150 D71 0.01208 -0.01006 0.000001000.00000 151 D72 -0.03362 0.03272 0.000001000.00000 152 D73 -0.02161 0.02055 0.000001000.00000 153 D74 -0.02129 -0.01476 0.000001000.00000 154 D75 -0.02133 0.01174 0.000001000.00000 155 D76 -0.00932 -0.00043 0.000001000.00000 156 D77 -0.00900 -0.03574 0.000001000.00000 157 D78 -0.03064 0.01893 0.000001000.00000 158 D79 -0.01863 0.00676 0.000001000.00000 159 D80 -0.01832 -0.02855 0.000001000.00000 160 D81 -0.01470 0.04214 0.000001000.00000 161 D82 0.05006 -0.03793 0.000001000.00000 162 D83 -0.13551 0.09378 0.000001000.00000 163 D84 -0.00754 -0.00706 0.000001000.00000 164 D85 0.05722 -0.08713 0.000001000.00000 165 D86 -0.12835 0.04458 0.000001000.00000 166 D87 -0.01705 0.00674 0.000001000.00000 167 D88 0.04771 -0.07333 0.000001000.00000 168 D89 -0.13786 0.05838 0.000001000.00000 169 D90 0.04697 -0.01300 0.000001000.00000 170 D91 0.07789 -0.04099 0.000001000.00000 171 D92 0.16028 -0.07654 0.000001000.00000 172 D93 0.19120 -0.10453 0.000001000.00000 173 D94 -0.03335 0.06992 0.000001000.00000 174 D95 -0.00243 0.04193 0.000001000.00000 RFO step: Lambda0=4.763983929D-05 Lambda=-3.09437620D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07004425 RMS(Int)= 0.00420651 Iteration 2 RMS(Cart)= 0.00415587 RMS(Int)= 0.00091100 Iteration 3 RMS(Cart)= 0.00003523 RMS(Int)= 0.00091015 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00091015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06295 0.00178 0.00000 0.00709 0.00709 2.07004 R2 2.65693 0.00926 0.00000 0.02157 0.02111 2.67804 R3 2.79452 0.01082 0.00000 0.05674 0.05543 2.84995 R4 4.04668 0.00091 0.00000 0.01943 0.01886 4.06553 R5 2.06037 0.00117 0.00000 0.00240 0.00240 2.06277 R6 2.79204 0.00849 0.00000 0.03367 0.03461 2.82665 R7 4.13409 0.00177 0.00000 0.07369 0.07427 4.20836 R8 2.65007 0.00983 0.00000 0.03317 0.03268 2.68275 R9 2.29936 0.01175 0.00000 0.01872 0.01872 2.31807 R10 4.89200 0.00029 0.00000 0.17763 0.17752 5.06952 R11 2.65508 0.00901 0.00000 0.03450 0.03515 2.69023 R12 2.30247 0.00797 0.00000 0.01250 0.01250 2.31497 R13 2.07688 0.00032 0.00000 0.00050 0.00050 2.07738 R14 2.64258 0.00040 0.00000 -0.00739 -0.00732 2.63526 R15 2.63199 0.00461 0.00000 0.02290 0.02328 2.65527 R16 2.08149 0.00052 0.00000 0.00164 0.00164 2.08313 R17 2.80408 0.00560 0.00000 0.02331 0.02280 2.82689 R18 2.12056 0.00131 0.00000 -0.00084 -0.00022 2.12033 R19 2.13042 0.00086 0.00000 0.00407 0.00407 2.13449 R20 2.87445 0.00134 0.00000 -0.00058 -0.00056 2.87389 R21 2.12224 0.00056 0.00000 0.00112 0.00112 2.12336 R22 2.12727 0.00135 0.00000 0.00605 0.00605 2.13332 R23 2.80418 0.00657 0.00000 0.02669 0.02684 2.83102 R24 2.08161 0.00076 0.00000 0.00266 0.00266 2.08427 R25 2.63546 0.00157 0.00000 -0.00313 -0.00283 2.63263 R26 2.07676 0.00055 0.00000 0.00188 0.00188 2.07864 A1 2.20465 -0.00021 0.00000 -0.00621 -0.00616 2.19849 A2 2.08837 0.00018 0.00000 0.00363 0.00418 2.09255 A3 1.55851 -0.00063 0.00000 -0.02327 -0.02301 1.53550 A4 1.85959 0.00005 0.00000 0.00399 0.00367 1.86326 A5 1.88796 0.00046 0.00000 0.01406 0.01361 1.90157 A6 1.76131 0.00021 0.00000 0.00937 0.00891 1.77022 A7 2.19745 -0.00037 0.00000 0.00511 0.00500 2.20245 A8 1.86966 0.00158 0.00000 0.00800 0.00867 1.87833 A9 1.85578 -0.00141 0.00000 -0.02726 -0.02896 1.82682 A10 2.13201 -0.00132 0.00000 -0.00782 -0.00836 2.12366 A11 1.56889 0.00148 0.00000 0.01930 0.02005 1.58894 A12 1.68377 -0.00016 0.00000 -0.00825 -0.00750 1.67627 A13 1.91215 -0.00221 0.00000 -0.01834 -0.01891 1.89324 A14 2.35319 0.00001 0.00000 0.00414 0.00280 2.35599 A15 1.62165 -0.00141 0.00000 -0.01410 -0.01436 1.60729 A16 2.01773 0.00220 0.00000 0.01456 0.01618 2.03391 A17 1.68250 0.00062 0.00000 0.11113 0.11012 1.79261 A18 1.45018 0.00115 0.00000 -0.08850 -0.08686 1.36332 A19 1.90454 -0.00186 0.00000 -0.01134 -0.01362 1.89091 A20 2.35811 -0.00038 0.00000 0.00429 -0.00110 2.35701 A21 2.01701 0.00241 0.00000 0.02064 0.01522 2.03223 A22 1.87505 0.00255 0.00000 0.01786 0.01910 1.89416 A23 2.10700 0.00026 0.00000 0.00477 0.00508 2.11208 A24 2.10258 0.00026 0.00000 0.00405 0.00435 2.10693 A25 2.06052 -0.00052 0.00000 -0.00808 -0.00869 2.05184 A26 1.63197 0.00073 0.00000 0.00892 0.00869 1.64066 A27 1.68257 0.00008 0.00000 -0.01310 -0.01216 1.67041 A28 1.78020 -0.00062 0.00000 0.00848 0.00749 1.78769 A29 2.10135 0.00005 0.00000 0.01290 0.01307 2.11441 A30 2.06305 -0.00013 0.00000 -0.02008 -0.01979 2.04326 A31 2.03641 0.00000 0.00000 0.00560 0.00534 2.04174 A32 1.93675 0.00012 0.00000 0.00668 0.00671 1.94346 A33 1.85887 -0.00030 0.00000 -0.00860 -0.00815 1.85072 A34 1.96510 0.00120 0.00000 0.00900 0.00730 1.97241 A35 1.85389 0.00028 0.00000 0.00596 0.00574 1.85963 A36 1.95654 -0.00119 0.00000 -0.00667 -0.00600 1.95055 A37 1.88568 -0.00014 0.00000 -0.00715 -0.00631 1.87937 A38 1.69155 0.00242 0.00000 -0.05761 -0.05937 1.63218 A39 1.93313 -0.00014 0.00000 -0.00918 -0.00902 1.92411 A40 1.89508 0.00011 0.00000 0.00995 0.01078 1.90586 A41 1.98552 -0.00105 0.00000 -0.01686 -0.01839 1.96713 A42 1.84004 -0.00013 0.00000 -0.01028 -0.01056 1.82949 A43 1.93013 0.00041 0.00000 0.00543 0.00540 1.93552 A44 1.87277 0.00090 0.00000 0.02270 0.02346 1.89623 A45 1.72718 0.00088 0.00000 -0.00075 -0.00146 1.72572 A46 1.70752 -0.00061 0.00000 0.00376 0.00407 1.71159 A47 1.58825 0.00024 0.00000 -0.01703 -0.01688 1.57137 A48 2.01394 0.00053 0.00000 0.00949 0.00979 2.02373 A49 2.10322 -0.00047 0.00000 0.00438 0.00391 2.10713 A50 2.11216 -0.00025 0.00000 -0.00901 -0.00891 2.10324 A51 2.05852 0.00091 0.00000 0.01189 0.01152 2.07004 A52 2.10150 -0.00024 0.00000 -0.00328 -0.00310 2.09841 A53 2.10633 -0.00056 0.00000 -0.00638 -0.00626 2.10007 D1 -0.15484 0.00090 0.00000 -0.04542 -0.04549 -0.20034 D2 2.56070 0.00038 0.00000 -0.03469 -0.03452 2.52619 D3 -1.93686 0.00025 0.00000 -0.05124 -0.05072 -1.98758 D4 -2.75888 0.00078 0.00000 -0.04985 -0.05058 -2.80946 D5 -0.04333 0.00026 0.00000 -0.03913 -0.03961 -0.08294 D6 1.74229 0.00014 0.00000 -0.05568 -0.05581 1.68648 D7 1.64312 0.00033 0.00000 -0.06809 -0.06818 1.57494 D8 -1.92452 -0.00019 0.00000 -0.05736 -0.05721 -1.98173 D9 -0.13890 -0.00032 0.00000 -0.07391 -0.07341 -0.21231 D10 -2.65252 0.00052 0.00000 0.04865 0.04808 -2.60444 D11 0.47168 0.00038 0.00000 0.07642 0.07646 0.54814 D12 1.92291 0.00060 0.00000 -0.06282 -0.06177 1.86114 D13 -0.00562 0.00049 0.00000 0.04909 0.04899 0.04337 D14 3.11859 0.00035 0.00000 0.07686 0.07737 -3.08723 D15 -1.71337 0.00056 0.00000 -0.06238 -0.06086 -1.77423 D16 1.96433 0.00109 0.00000 0.06961 0.06889 2.03322 D17 -1.19466 0.00095 0.00000 0.09739 0.09727 -1.09738 D18 1.31941 -0.00032 0.00000 0.04907 0.04941 1.36882 D19 -0.79474 -0.00050 0.00000 0.03629 0.03643 -0.75831 D20 -2.87274 -0.00037 0.00000 0.03231 0.03274 -2.84000 D21 -0.91931 0.00005 0.00000 0.06186 0.06228 -0.85703 D22 -3.03346 -0.00013 0.00000 0.04909 0.04931 -2.98416 D23 1.17173 0.00000 0.00000 0.04510 0.04561 1.21734 D24 -2.86758 -0.00025 0.00000 0.04868 0.04952 -2.81805 D25 1.30145 -0.00043 0.00000 0.03590 0.03655 1.33800 D26 -0.77654 -0.00030 0.00000 0.03192 0.03285 -0.74369 D27 0.07890 -0.00103 0.00000 0.01677 0.01692 0.09581 D28 3.12280 0.00137 0.00000 0.20534 0.20461 -2.95578 D29 2.81399 -0.00128 0.00000 0.03065 0.03101 2.84500 D30 -0.42530 0.00112 0.00000 0.21922 0.21870 -0.20660 D31 -1.82929 0.00017 0.00000 0.04717 0.04877 -1.78052 D32 1.21461 0.00258 0.00000 0.23573 0.23646 1.45107 D33 -0.95493 -0.00031 0.00000 0.05464 0.05434 -0.90059 D34 -3.00357 -0.00092 0.00000 0.04401 0.04349 -2.96008 D35 1.15888 -0.00064 0.00000 0.05569 0.05499 1.21387 D36 3.10072 -0.00014 0.00000 0.04817 0.04840 -3.13407 D37 1.05209 -0.00075 0.00000 0.03754 0.03754 1.08963 D38 -1.06865 -0.00047 0.00000 0.04922 0.04904 -1.01961 D39 0.96493 0.00100 0.00000 0.05406 0.05472 1.01964 D40 -1.08370 0.00039 0.00000 0.04343 0.04386 -1.03984 D41 3.07874 0.00067 0.00000 0.05511 0.05536 3.13410 D42 0.05474 -0.00106 0.00000 -0.03803 -0.03800 0.01674 D43 -3.07318 -0.00093 0.00000 -0.05983 -0.06036 -3.13354 D44 1.71981 -0.00266 0.00000 -0.01498 -0.01723 1.70258 D45 0.29483 -0.00104 0.00000 0.07408 0.07221 0.36704 D46 -1.62608 0.00133 0.00000 0.08399 0.08253 -1.54355 D47 2.64789 -0.00092 0.00000 0.08425 0.08693 2.73482 D48 -0.08176 0.00126 0.00000 0.01343 0.01377 -0.06799 D49 3.13622 -0.00050 0.00000 -0.13340 -0.13359 3.00263 D50 -1.74708 -0.00054 0.00000 0.00105 0.00023 -1.74685 D51 -0.01002 0.00001 0.00000 -0.00681 -0.00658 -0.01661 D52 2.69278 -0.00021 0.00000 -0.00957 -0.00898 2.68379 D53 1.22221 -0.00049 0.00000 0.00625 0.00551 1.22772 D54 2.95926 0.00006 0.00000 -0.00160 -0.00129 2.95797 D55 -0.62112 -0.00016 0.00000 -0.00437 -0.00369 -0.62482 D56 2.91676 0.00049 0.00000 -0.01660 -0.01656 2.90020 D57 -0.03005 -0.00007 0.00000 -0.02867 -0.02876 -0.05881 D58 -0.05298 0.00044 0.00000 -0.02186 -0.02191 -0.07489 D59 -2.99979 -0.00012 0.00000 -0.03394 -0.03412 -3.03390 D60 1.18806 -0.00107 0.00000 0.07070 0.07155 1.25962 D61 -3.08476 -0.00084 0.00000 0.07631 0.07714 -3.00762 D62 -1.02110 -0.00052 0.00000 0.06720 0.06836 -0.95273 D63 2.94482 -0.00062 0.00000 0.07981 0.07971 3.02453 D64 -1.32800 -0.00039 0.00000 0.08542 0.08530 -1.24271 D65 0.73566 -0.00007 0.00000 0.07630 0.07652 0.81218 D66 -0.61933 -0.00081 0.00000 0.07930 0.07970 -0.53963 D67 1.39103 -0.00058 0.00000 0.08491 0.08529 1.47632 D68 -2.82849 -0.00027 0.00000 0.07579 0.07651 -2.75198 D69 -0.90239 0.00065 0.00000 -0.05886 -0.05813 -0.96053 D70 -2.91585 0.00078 0.00000 -0.05540 -0.05513 -2.97097 D71 1.31149 0.00142 0.00000 -0.04678 -0.04776 1.26373 D72 1.97234 0.00050 0.00000 -0.11573 -0.11602 1.85632 D73 -2.29829 0.00033 0.00000 -0.12739 -0.12751 -2.42580 D74 -0.21447 0.00088 0.00000 -0.10250 -0.10220 -0.31667 D75 -0.22618 0.00033 0.00000 -0.12657 -0.12609 -0.35227 D76 1.78638 0.00016 0.00000 -0.13824 -0.13758 1.64880 D77 -2.41299 0.00071 0.00000 -0.11335 -0.11227 -2.52526 D78 -2.26301 0.00074 0.00000 -0.12563 -0.12583 -2.38884 D79 -0.25044 0.00057 0.00000 -0.13729 -0.13733 -0.38777 D80 1.83337 0.00112 0.00000 -0.11240 -0.11201 1.72136 D81 1.26306 0.00014 0.00000 0.05845 0.05767 1.32073 D82 3.06344 0.00005 0.00000 0.06493 0.06424 3.12768 D83 -0.42138 -0.00057 0.00000 0.07806 0.07766 -0.34372 D84 -0.92534 0.00081 0.00000 0.07940 0.07935 -0.84599 D85 0.87504 0.00072 0.00000 0.08588 0.08593 0.96096 D86 -2.60978 0.00010 0.00000 0.09901 0.09935 -2.51043 D87 -2.92367 0.00026 0.00000 0.07620 0.07584 -2.84783 D88 -1.12329 0.00017 0.00000 0.08268 0.08241 -1.04088 D89 1.67507 -0.00045 0.00000 0.09581 0.09583 1.77090 D90 -1.17569 -0.00087 0.00000 0.00175 0.00205 -1.17364 D91 1.77056 -0.00027 0.00000 0.01422 0.01464 1.78520 D92 0.58737 0.00024 0.00000 -0.00884 -0.00938 0.57799 D93 -2.74957 0.00084 0.00000 0.00364 0.00321 -2.74636 D94 -2.91687 -0.00027 0.00000 0.00887 0.00849 -2.90838 D95 0.02938 0.00033 0.00000 0.02135 0.02107 0.05045 Item Value Threshold Converged? Maximum Force 0.011753 0.000450 NO RMS Force 0.002243 0.000300 NO Maximum Displacement 0.429175 0.001800 NO RMS Displacement 0.071280 0.001200 NO Predicted change in Energy=-2.503114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005291 -0.768663 2.743063 2 1 0 -0.759126 -1.516364 2.980875 3 6 0 -0.165019 0.637639 2.783544 4 1 0 -1.112989 1.169483 2.883662 5 6 0 1.451511 -1.041175 3.072658 6 6 0 1.124585 1.236748 3.247658 7 8 0 2.088955 0.195191 3.356324 8 8 0 1.482088 2.351041 3.609927 9 8 0 2.152648 -2.045875 3.133552 10 6 0 -1.271469 -0.724582 0.427900 11 1 0 -2.246493 -1.232303 0.425058 12 6 0 -0.096800 -1.426239 0.697179 13 1 0 -0.116702 -2.503704 0.929205 14 6 0 1.170282 -0.879578 0.119724 15 1 0 2.065790 -1.443580 0.492450 16 1 0 1.112406 -1.066575 -0.992709 17 6 0 1.320834 0.619220 0.328912 18 1 0 2.093427 0.825949 1.118163 19 1 0 1.736697 1.085350 -0.611410 20 6 0 0.023396 1.289801 0.662560 21 1 0 0.073566 2.377402 0.838923 22 6 0 -1.191823 0.676868 0.365300 23 1 0 -2.105799 1.279214 0.256879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095420 0.000000 3 C 1.417155 2.243130 0.000000 4 H 2.242036 2.710801 1.091572 0.000000 5 C 1.508127 2.262995 2.348440 3.391075 0.000000 6 C 2.351405 3.346515 1.495798 2.267984 2.307907 7 O 2.376291 3.343942 2.367326 3.380103 1.419648 8 O 3.558783 4.513930 2.516270 2.942442 3.434635 9 O 2.528813 2.963464 3.563050 4.589701 1.226671 10 C 2.644247 2.721599 2.937506 3.105377 3.809146 11 H 3.264756 2.970715 3.659463 3.619135 4.552092 12 C 2.151388 2.379510 2.935501 3.542757 2.861545 13 H 2.513031 2.365777 3.648142 4.278410 3.031941 14 C 2.872527 3.509174 3.343787 4.129326 2.970693 15 H 3.125129 3.765330 3.815376 4.759268 2.682674 16 H 3.907742 4.415237 4.335464 4.997859 4.079564 17 C 3.079772 3.989970 2.869375 3.571138 3.209692 18 H 3.089239 4.134391 2.812389 3.676426 2.778175 19 H 4.205665 5.089456 3.916973 4.510357 4.263308 20 C 2.926789 3.723102 2.226969 2.497828 3.644384 21 H 3.678061 4.521366 2.620162 2.654795 4.309869 22 C 3.029257 3.440745 2.627503 2.567301 4.155559 23 H 3.851183 4.129036 3.249966 2.810285 5.095809 6 7 8 9 10 6 C 0.000000 7 O 1.423608 0.000000 8 O 1.225029 2.253950 0.000000 9 O 3.441735 2.253011 4.473192 0.000000 10 C 4.187950 4.551275 5.212181 4.559709 0.000000 11 H 5.042563 5.424589 6.073389 5.229749 1.099300 12 C 3.884356 3.804946 5.024424 3.373407 1.394519 13 H 4.572416 4.247335 5.771563 3.196670 2.179466 14 C 3.776889 3.531950 4.766093 3.377640 2.465998 15 H 3.957423 3.299679 4.945555 2.710300 3.414444 16 H 4.825573 4.632471 5.744652 4.366596 2.796060 17 C 2.989804 3.151989 3.713525 3.957354 2.921581 18 H 2.375324 2.325348 2.984716 3.508942 3.768704 19 H 3.910244 4.081591 4.414350 4.899217 3.661295 20 C 2.810367 3.566661 3.455573 4.665431 2.406134 21 H 2.864915 3.893732 3.108551 5.399378 3.405931 22 C 3.739947 4.465618 4.525513 5.124650 1.405106 23 H 4.402493 5.327065 5.026398 6.120934 2.177280 11 12 13 14 15 11 H 0.000000 12 C 2.175509 0.000000 13 H 2.531133 1.102344 0.000000 14 C 3.448477 1.495924 2.224718 0.000000 15 H 4.317981 2.172328 2.465338 1.122033 0.000000 16 H 3.649621 2.108852 2.696257 1.129524 1.804653 17 C 4.020348 2.515792 3.489916 1.520796 2.199283 18 H 4.853009 3.169648 4.000870 2.181261 2.354366 19 H 4.723514 3.373751 4.323181 2.171710 2.778902 20 C 3.401443 2.718920 3.805445 2.513210 3.416385 21 H 4.310908 3.810092 4.885647 3.511118 4.323066 22 C 2.181933 2.394218 3.404396 2.839432 3.889024 23 H 2.521070 3.398444 4.326545 3.925799 4.987109 16 17 18 19 20 16 H 0.000000 17 C 2.152215 0.000000 18 H 2.999971 1.123634 0.000000 19 H 2.272864 1.128904 1.784927 0.000000 20 C 3.078696 1.498114 2.169737 2.144807 0.000000 21 H 4.036712 2.215173 2.562190 2.557121 1.102949 22 C 3.192687 2.513581 3.373706 3.114009 1.393129 23 H 4.173852 3.490357 4.310540 3.944146 2.167524 21 22 23 21 H 0.000000 22 C 2.171945 0.000000 23 H 2.508869 1.099967 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 -0.220288 -0.599481 -1.169193 2 1 0 0.139677 -1.123322 -2.061359 3 6 0 -0.402445 0.800210 -1.042655 4 1 0 -0.050318 1.561760 -1.740922 5 6 0 -1.243416 -1.253712 -0.274967 6 6 0 -1.599216 1.024359 -0.173800 7 8 0 -2.042043 -0.237965 0.313127 8 8 0 -2.285403 1.994743 0.123182 9 8 0 -1.507756 -2.409541 0.039527 10 6 0 2.364420 -0.161696 -0.823257 11 1 0 2.995470 -0.392479 -1.693300 12 6 0 1.615345 -1.156094 -0.194972 13 1 0 1.624235 -2.195065 -0.563242 14 6 0 1.287850 -0.950995 1.250182 15 1 0 0.585559 -1.741221 1.626066 16 1 0 2.257720 -1.088625 1.812529 17 6 0 0.774405 0.448638 1.550555 18 1 0 -0.332252 0.423696 1.743533 19 1 0 1.228290 0.810717 2.518704 20 6 0 1.106253 1.430856 0.469135 21 1 0 0.746445 2.461560 0.626242 22 6 0 2.128367 1.169567 -0.440711 23 1 0 2.619147 1.995171 -0.976846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2134990 0.8720877 0.6703687 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 469.3628546237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998408 -0.034863 -0.004596 -0.044105 Ang= -6.47 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) = -0.455243779198E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-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 0.011546810 0.011119585 0.007300460 2 1 0.001220941 0.001630025 -0.000962971 3 6 0.012672489 -0.010463981 0.001449278 4 1 0.001621114 0.000103906 0.000965188 5 6 -0.002087159 0.005138909 -0.001256531 6 6 -0.001666772 -0.008591062 0.005305502 7 8 -0.009654640 -0.001559448 -0.000718094 8 8 -0.002145797 -0.012837870 -0.007477463 9 8 -0.009790752 0.015312494 -0.000114125 10 6 0.002265625 0.003511001 0.000779585 11 1 0.000146904 0.000968009 -0.000321428 12 6 0.001048156 0.001596611 -0.005316829 13 1 0.000501797 0.000762629 -0.001593068 14 6 -0.003163617 -0.001553165 -0.001578731 15 1 -0.001019792 0.002414579 0.002766780 16 1 0.001281604 -0.001627945 0.000828123 17 6 -0.003664377 0.002494091 0.000368976 18 1 -0.000595680 0.000230624 0.000306499 19 1 -0.003146891 -0.000815469 0.000863171 20 6 0.001855860 -0.004198822 -0.003990168 21 1 0.000102913 -0.001175829 -0.000141868 22 6 0.002767477 -0.001915998 0.002040171 23 1 -0.000096213 -0.000542872 0.000497544 ------------------------------------------------------------------- Cartesian Forces: Max 0.015312494 RMS 0.004747078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018143462 RMS 0.003343675 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06290 -0.00091 0.00720 0.01076 0.01721 Eigenvalues --- 0.01929 0.01970 0.02207 0.02577 0.02833 Eigenvalues --- 0.03106 0.03440 0.03507 0.03801 0.04182 Eigenvalues --- 0.04492 0.04553 0.05008 0.05126 0.05838 Eigenvalues --- 0.06290 0.06993 0.07286 0.07513 0.07719 Eigenvalues --- 0.08366 0.08623 0.08852 0.09743 0.10173 Eigenvalues --- 0.11441 0.12139 0.12384 0.13897 0.15637 Eigenvalues --- 0.15843 0.17795 0.18545 0.19452 0.24909 Eigenvalues --- 0.25297 0.26046 0.27742 0.30306 0.31314 Eigenvalues --- 0.31372 0.31479 0.31934 0.32587 0.32685 Eigenvalues --- 0.32921 0.33059 0.33347 0.33808 0.34080 Eigenvalues --- 0.34264 0.37108 0.43127 0.43782 0.46982 Eigenvalues --- 0.51385 0.96203 0.983641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 R10 D2 D10 1 0.49362 0.47449 0.28693 0.17326 -0.16716 D29 D12 D11 D4 D3 1 0.14710 -0.14393 -0.14093 -0.13858 0.13802 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01234 -0.01090 0.00556 -0.06290 2 R2 0.06428 -0.12331 -0.00170 -0.00091 3 R3 -0.00522 -0.01856 -0.00040 0.00720 4 R4 -0.27400 0.49362 -0.00085 0.01076 5 R5 0.01324 -0.01095 -0.00174 0.01721 6 R6 0.00045 -0.01734 0.00022 0.01929 7 R7 -0.31072 0.47449 -0.00001 0.01970 8 R8 -0.00391 -0.01990 -0.00040 0.02207 9 R9 -0.00087 -0.01512 0.00256 0.02577 10 R10 0.27252 0.28693 -0.00048 0.02833 11 R11 -0.01214 -0.02133 0.00154 0.03106 12 R12 -0.00047 -0.01435 -0.00032 0.03440 13 R13 -0.00282 0.00672 -0.00066 0.03507 14 R14 0.05946 -0.06177 -0.00141 0.03801 15 R15 -0.03680 0.11322 -0.00030 0.04182 16 R16 0.00744 0.00208 0.00019 0.04492 17 R17 0.01839 0.00891 -0.00095 0.04553 18 R18 0.01684 -0.00344 0.00087 0.05008 19 R19 -0.00330 0.01054 0.00165 0.05126 20 R20 0.00993 0.02113 -0.00227 0.05838 21 R21 -0.00126 0.00055 -0.00057 0.06290 22 R22 -0.00372 0.01402 -0.00088 0.06993 23 R23 0.03325 -0.00341 -0.00031 0.07286 24 R24 0.00730 -0.00066 0.00040 0.07513 25 R25 0.05897 -0.05978 0.00191 0.07719 26 R26 -0.00297 0.00799 0.00179 0.08366 27 A1 -0.05748 0.03967 -0.00003 0.08623 28 A2 -0.02068 0.02566 0.00098 0.08852 29 A3 0.12362 -0.09399 -0.00022 0.09743 30 A4 -0.02103 0.01916 -0.00029 0.10173 31 A5 0.00092 -0.00277 0.00326 0.11441 32 A6 0.05587 -0.05785 -0.00138 0.12139 33 A7 -0.05387 0.04885 -0.00036 0.12384 34 A8 -0.00215 0.00671 -0.00019 0.13897 35 A9 0.01253 -0.00922 -0.00053 0.15637 36 A10 -0.02576 0.00333 0.00127 0.15843 37 A11 0.11632 -0.09457 -0.00087 0.17795 38 A12 0.05861 -0.03090 -0.00304 0.18545 39 A13 0.01423 -0.00667 0.00135 0.19452 40 A14 -0.00635 0.00495 0.00018 0.24909 41 A15 -0.06440 0.03661 -0.00344 0.25297 42 A16 -0.00788 0.00150 -0.00308 0.26046 43 A17 0.02413 -0.03333 0.00030 0.27742 44 A18 0.04166 -0.02749 0.00206 0.30306 45 A19 0.00243 0.00122 -0.00122 0.31314 46 A20 -0.00196 0.00071 0.00026 0.31372 47 A21 0.00038 0.00092 -0.00123 0.31479 48 A22 0.00747 -0.01988 -0.00675 0.31934 49 A23 -0.00657 0.01565 0.00362 0.32587 50 A24 0.02962 -0.01814 0.00036 0.32685 51 A25 -0.01921 0.00018 0.00312 0.32921 52 A26 0.06809 -0.05898 -0.00048 0.33059 53 A27 0.02951 -0.04951 -0.00569 0.33347 54 A28 0.07758 -0.02621 -0.00392 0.33808 55 A29 -0.01845 0.03451 -0.00002 0.34080 56 A30 -0.05007 0.02531 0.00083 0.34264 57 A31 -0.00685 -0.00084 0.00178 0.37108 58 A32 -0.00619 -0.00982 -0.00557 0.43127 59 A33 0.01591 -0.00939 0.00621 0.43782 60 A34 -0.03289 0.02667 -0.01822 0.46982 61 A35 -0.00669 0.00157 -0.02506 0.51385 62 A36 0.02678 0.01478 -0.00108 0.96203 63 A37 0.00438 -0.02764 -0.02590 0.98364 64 A38 -0.07259 -0.00105 0.000001000.00000 65 A39 0.00688 0.02270 0.000001000.00000 66 A40 -0.00137 -0.01735 0.000001000.00000 67 A41 -0.01004 0.00008 0.000001000.00000 68 A42 0.00845 -0.01190 0.000001000.00000 69 A43 -0.00645 0.02009 0.000001000.00000 70 A44 0.00392 -0.01585 0.000001000.00000 71 A45 0.06143 -0.04630 0.000001000.00000 72 A46 0.02667 -0.05493 0.000001000.00000 73 A47 0.08118 -0.02566 0.000001000.00000 74 A48 -0.00090 0.02935 0.000001000.00000 75 A49 -0.04408 0.02154 0.000001000.00000 76 A50 -0.01216 -0.00916 0.000001000.00000 77 A51 -0.02143 0.01962 0.000001000.00000 78 A52 0.03027 -0.02846 0.000001000.00000 79 A53 -0.00468 0.00524 0.000001000.00000 80 D1 0.02511 0.02753 0.000001000.00000 81 D2 -0.18290 0.17326 0.000001000.00000 82 D3 -0.11441 0.13802 0.000001000.00000 83 D4 0.21635 -0.13858 0.000001000.00000 84 D5 0.00834 0.00715 0.000001000.00000 85 D6 0.07683 -0.02809 0.000001000.00000 86 D7 0.16187 -0.08016 0.000001000.00000 87 D8 -0.04614 0.06558 0.000001000.00000 88 D9 0.02235 0.03033 0.000001000.00000 89 D10 0.18695 -0.16716 0.000001000.00000 90 D11 0.18726 -0.14093 0.000001000.00000 91 D12 0.18239 -0.14393 0.000001000.00000 92 D13 -0.00379 -0.00787 0.000001000.00000 93 D14 -0.00349 0.01835 0.000001000.00000 94 D15 -0.00836 0.01536 0.000001000.00000 95 D16 0.01319 -0.02840 0.000001000.00000 96 D17 0.01349 -0.00217 0.000001000.00000 97 D18 -0.03247 -0.02359 0.000001000.00000 98 D19 -0.02898 -0.04197 0.000001000.00000 99 D20 -0.04935 -0.01957 0.000001000.00000 100 D21 -0.02078 -0.02767 0.000001000.00000 101 D22 -0.01729 -0.04605 0.000001000.00000 102 D23 -0.03766 -0.02364 0.000001000.00000 103 D24 -0.02301 -0.02179 0.000001000.00000 104 D25 -0.01952 -0.04016 0.000001000.00000 105 D26 -0.03989 -0.01776 0.000001000.00000 106 D27 -0.00961 -0.00371 0.000001000.00000 107 D28 -0.02243 -0.04579 0.000001000.00000 108 D29 -0.21470 0.14710 0.000001000.00000 109 D30 -0.22753 0.10502 0.000001000.00000 110 D31 -0.04404 0.01606 0.000001000.00000 111 D32 -0.05686 -0.02602 0.000001000.00000 112 D33 -0.01034 -0.02516 0.000001000.00000 113 D34 -0.03109 -0.03058 0.000001000.00000 114 D35 -0.03447 -0.01236 0.000001000.00000 115 D36 0.00356 -0.04203 0.000001000.00000 116 D37 -0.01719 -0.04745 0.000001000.00000 117 D38 -0.02057 -0.02922 0.000001000.00000 118 D39 0.00859 -0.02981 0.000001000.00000 119 D40 -0.01216 -0.03522 0.000001000.00000 120 D41 -0.01554 -0.01700 0.000001000.00000 121 D42 -0.00281 0.00602 0.000001000.00000 122 D43 -0.00307 -0.01467 0.000001000.00000 123 D44 -0.06031 0.03198 0.000001000.00000 124 D45 0.00408 0.00254 0.000001000.00000 125 D46 0.00277 0.00415 0.000001000.00000 126 D47 0.00769 0.00250 0.000001000.00000 127 D48 0.00675 0.00003 0.000001000.00000 128 D49 0.01671 0.03320 0.000001000.00000 129 D50 -0.06810 0.07002 0.000001000.00000 130 D51 0.00608 -0.01939 0.000001000.00000 131 D52 -0.18344 0.12700 0.000001000.00000 132 D53 -0.03949 0.05270 0.000001000.00000 133 D54 0.03469 -0.03671 0.000001000.00000 134 D55 -0.15483 0.10968 0.000001000.00000 135 D56 0.01923 -0.04469 0.000001000.00000 136 D57 -0.00576 -0.02312 0.000001000.00000 137 D58 -0.00566 -0.03082 0.000001000.00000 138 D59 -0.03066 -0.00925 0.000001000.00000 139 D60 0.05472 0.03972 0.000001000.00000 140 D61 0.05273 0.03128 0.000001000.00000 141 D62 0.05008 0.00634 0.000001000.00000 142 D63 0.16182 -0.03578 0.000001000.00000 143 D64 0.15983 -0.04423 0.000001000.00000 144 D65 0.15718 -0.06917 0.000001000.00000 145 D66 -0.02209 0.11318 0.000001000.00000 146 D67 -0.02408 0.10473 0.000001000.00000 147 D68 -0.02673 0.07979 0.000001000.00000 148 D69 0.04625 -0.05451 0.000001000.00000 149 D70 0.03432 -0.03921 0.000001000.00000 150 D71 0.01858 -0.01486 0.000001000.00000 151 D72 -0.01942 0.01208 0.000001000.00000 152 D73 -0.00624 0.00052 0.000001000.00000 153 D74 -0.00882 -0.03157 0.000001000.00000 154 D75 -0.00641 -0.00843 0.000001000.00000 155 D76 0.00676 -0.01999 0.000001000.00000 156 D77 0.00419 -0.05209 0.000001000.00000 157 D78 -0.01588 -0.00180 0.000001000.00000 158 D79 -0.00271 -0.01336 0.000001000.00000 159 D80 -0.00528 -0.04545 0.000001000.00000 160 D81 -0.01939 0.05081 0.000001000.00000 161 D82 0.04399 -0.02892 0.000001000.00000 162 D83 -0.14361 0.10490 0.000001000.00000 163 D84 -0.01602 0.00553 0.000001000.00000 164 D85 0.04736 -0.07420 0.000001000.00000 165 D86 -0.14023 0.05962 0.000001000.00000 166 D87 -0.02491 0.01796 0.000001000.00000 167 D88 0.03847 -0.06177 0.000001000.00000 168 D89 -0.14912 0.07206 0.000001000.00000 169 D90 0.04601 -0.01215 0.000001000.00000 170 D91 0.07480 -0.03737 0.000001000.00000 171 D92 0.16205 -0.07941 0.000001000.00000 172 D93 0.19083 -0.10463 0.000001000.00000 173 D94 -0.03235 0.06806 0.000001000.00000 174 D95 -0.00356 0.04284 0.000001000.00000 RFO step: Lambda0=4.875652935D-04 Lambda=-4.93605938D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.08391087 RMS(Int)= 0.00367193 Iteration 2 RMS(Cart)= 0.00452605 RMS(Int)= 0.00123250 Iteration 3 RMS(Cart)= 0.00001033 RMS(Int)= 0.00123246 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07004 -0.00217 0.00000 -0.00326 -0.00326 2.06679 R2 2.67804 -0.01644 0.00000 -0.00728 -0.00846 2.66958 R3 2.84995 -0.01433 0.00000 -0.02103 -0.02182 2.82813 R4 4.06553 0.00341 0.00000 0.01700 0.01586 4.08139 R5 2.06277 -0.00127 0.00000 0.00025 0.00025 2.06302 R6 2.82665 -0.01347 0.00000 -0.00923 -0.00938 2.81727 R7 4.20836 0.00128 0.00000 -0.04499 -0.04494 4.16342 R8 2.68275 -0.01424 0.00000 -0.01047 -0.01056 2.67219 R9 2.31807 -0.01814 0.00000 -0.00660 -0.00660 2.31147 R10 5.06952 0.00063 0.00000 -0.18597 -0.18532 4.88420 R11 2.69023 -0.01479 0.00000 -0.01403 -0.01438 2.67585 R12 2.31497 -0.01451 0.00000 -0.00435 -0.00435 2.31062 R13 2.07738 -0.00058 0.00000 0.00025 0.00025 2.07762 R14 2.63526 -0.00227 0.00000 -0.00008 0.00024 2.63550 R15 2.65527 -0.00519 0.00000 -0.00873 -0.00757 2.64770 R16 2.08313 -0.00109 0.00000 -0.00009 -0.00009 2.08304 R17 2.82689 -0.00544 0.00000 -0.00834 -0.00987 2.81702 R18 2.12033 -0.00203 0.00000 0.00051 0.00217 2.12250 R19 2.13449 -0.00061 0.00000 -0.00270 -0.00270 2.13180 R20 2.87389 -0.00285 0.00000 0.00117 0.00143 2.87532 R21 2.12336 -0.00015 0.00000 0.00019 0.00019 2.12355 R22 2.13332 -0.00221 0.00000 -0.00226 -0.00226 2.13106 R23 2.83102 -0.00823 0.00000 -0.01101 -0.01017 2.82086 R24 2.08427 -0.00118 0.00000 -0.00078 -0.00078 2.08349 R25 2.63263 -0.00423 0.00000 -0.00012 0.00065 2.63328 R26 2.07864 -0.00027 0.00000 -0.00071 -0.00071 2.07792 A1 2.19849 0.00018 0.00000 0.00234 0.00227 2.20076 A2 2.09255 0.00025 0.00000 0.00193 0.00302 2.09557 A3 1.53550 -0.00025 0.00000 0.01598 0.01663 1.55213 A4 1.86326 -0.00075 0.00000 0.00312 0.00263 1.86589 A5 1.90157 -0.00004 0.00000 -0.01044 -0.01168 1.88989 A6 1.77022 0.00103 0.00000 -0.02229 -0.02297 1.74725 A7 2.20245 0.00088 0.00000 -0.00203 -0.00217 2.20028 A8 1.87833 -0.00131 0.00000 -0.00590 -0.00557 1.87276 A9 1.82682 0.00139 0.00000 0.03042 0.02684 1.85365 A10 2.12366 0.00018 0.00000 -0.00382 -0.00414 2.11951 A11 1.58894 -0.00152 0.00000 -0.02339 -0.02116 1.56778 A12 1.67627 0.00096 0.00000 0.02535 0.02575 1.70202 A13 1.89324 0.00308 0.00000 0.00549 0.00512 1.89836 A14 2.35599 -0.00033 0.00000 0.00063 -0.00122 2.35477 A15 1.60729 0.00074 0.00000 0.01594 0.01275 1.62004 A16 2.03391 -0.00275 0.00000 -0.00593 -0.00389 2.03002 A17 1.79261 0.00043 0.00000 -0.14083 -0.14166 1.65095 A18 1.36332 -0.00081 0.00000 0.10472 0.10853 1.47184 A19 1.89091 0.00325 0.00000 0.00705 0.00620 1.89711 A20 2.35701 -0.00007 0.00000 0.00093 0.00044 2.35745 A21 2.03223 -0.00310 0.00000 -0.00328 -0.00374 2.02849 A22 1.89416 -0.00426 0.00000 -0.00642 -0.00630 1.88786 A23 2.11208 0.00103 0.00000 -0.00364 -0.00306 2.10901 A24 2.10693 -0.00061 0.00000 -0.00295 -0.00246 2.10447 A25 2.05184 -0.00048 0.00000 0.00644 0.00535 2.05719 A26 1.64066 -0.00049 0.00000 -0.01495 -0.01494 1.62572 A27 1.67041 0.00042 0.00000 0.00921 0.01081 1.68122 A28 1.78769 -0.00027 0.00000 -0.00730 -0.00947 1.77822 A29 2.11441 0.00036 0.00000 -0.00811 -0.00766 2.10675 A30 2.04326 0.00035 0.00000 0.02116 0.02157 2.06483 A31 2.04174 -0.00055 0.00000 -0.00768 -0.00831 2.03343 A32 1.94346 -0.00027 0.00000 -0.00384 -0.00532 1.93814 A33 1.85072 0.00007 0.00000 0.00539 0.00639 1.85710 A34 1.97241 -0.00078 0.00000 0.00808 0.00557 1.97797 A35 1.85963 0.00038 0.00000 -0.00510 -0.00531 1.85432 A36 1.95055 -0.00019 0.00000 -0.01036 -0.00766 1.94289 A37 1.87937 0.00092 0.00000 0.00636 0.00687 1.88624 A38 1.63218 -0.00065 0.00000 0.08914 0.08613 1.71831 A39 1.92411 0.00016 0.00000 0.00230 0.00306 1.92716 A40 1.90586 0.00022 0.00000 -0.00590 -0.00509 1.90076 A41 1.96713 0.00031 0.00000 0.01247 0.00995 1.97708 A42 1.82949 0.00082 0.00000 0.00833 0.00792 1.83741 A43 1.93552 -0.00099 0.00000 -0.00224 -0.00211 1.93341 A44 1.89623 -0.00047 0.00000 -0.01577 -0.01439 1.88184 A45 1.72572 -0.00071 0.00000 0.00413 0.00218 1.72790 A46 1.71159 0.00053 0.00000 -0.00536 -0.00456 1.70703 A47 1.57137 -0.00011 0.00000 0.02444 0.02494 1.59631 A48 2.02373 -0.00076 0.00000 -0.00405 -0.00365 2.02009 A49 2.10713 0.00119 0.00000 -0.00468 -0.00536 2.10177 A50 2.10324 -0.00031 0.00000 0.00086 0.00104 2.10428 A51 2.07004 -0.00014 0.00000 -0.00483 -0.00549 2.06455 A52 2.09841 -0.00044 0.00000 0.00102 0.00136 2.09976 A53 2.10007 0.00059 0.00000 0.00331 0.00359 2.10366 D1 -0.20034 0.00025 0.00000 0.08990 0.09011 -0.11023 D2 2.52619 -0.00040 0.00000 0.05950 0.06043 2.58662 D3 -1.98758 0.00075 0.00000 0.09689 0.09723 -1.89035 D4 -2.80946 0.00081 0.00000 0.07533 0.07395 -2.73551 D5 -0.08294 0.00015 0.00000 0.04493 0.04428 -0.03866 D6 1.68648 0.00130 0.00000 0.08232 0.08108 1.76755 D7 1.57494 -0.00001 0.00000 0.10390 0.10390 1.67883 D8 -1.98173 -0.00067 0.00000 0.07350 0.07422 -1.90751 D9 -0.21231 0.00048 0.00000 0.11090 0.11102 -0.10129 D10 -2.60444 0.00067 0.00000 -0.06063 -0.06130 -2.66575 D11 0.54814 -0.00011 0.00000 -0.08359 -0.08322 0.46492 D12 1.86114 -0.00043 0.00000 0.08253 0.08392 1.94505 D13 0.04337 0.00016 0.00000 -0.04700 -0.04658 -0.00321 D14 -3.08723 -0.00062 0.00000 -0.06997 -0.06850 3.12746 D15 -1.77423 -0.00094 0.00000 0.09616 0.09864 -1.67559 D16 2.03322 0.00028 0.00000 -0.06676 -0.06798 1.96523 D17 -1.09738 -0.00049 0.00000 -0.08972 -0.08990 -1.18728 D18 1.36882 -0.00009 0.00000 -0.09145 -0.09061 1.27821 D19 -0.75831 -0.00043 0.00000 -0.08215 -0.08191 -0.84022 D20 -2.84000 0.00008 0.00000 -0.07518 -0.07420 -2.91420 D21 -0.85703 -0.00018 0.00000 -0.09818 -0.09715 -0.95418 D22 -2.98416 -0.00053 0.00000 -0.08887 -0.08845 -3.07261 D23 1.21734 -0.00001 0.00000 -0.08190 -0.08074 1.13660 D24 -2.81805 0.00020 0.00000 -0.08778 -0.08596 -2.90402 D25 1.33800 -0.00015 0.00000 -0.07847 -0.07726 1.26074 D26 -0.74369 0.00037 0.00000 -0.07150 -0.06955 -0.81323 D27 0.09581 -0.00003 0.00000 -0.02793 -0.02753 0.06829 D28 -2.95578 -0.00107 0.00000 -0.09744 -0.09855 -3.05433 D29 2.84500 -0.00043 0.00000 -0.05612 -0.05495 2.79005 D30 -0.20660 -0.00146 0.00000 -0.12563 -0.12597 -0.33257 D31 -1.78052 -0.00159 0.00000 -0.06854 -0.06463 -1.84515 D32 1.45107 -0.00263 0.00000 -0.13804 -0.13564 1.31543 D33 -0.90059 -0.00047 0.00000 -0.09063 -0.09094 -0.99153 D34 -2.96008 0.00036 0.00000 -0.08607 -0.08652 -3.04660 D35 1.21387 0.00065 0.00000 -0.09053 -0.09138 1.12249 D36 -3.13407 -0.00119 0.00000 -0.08730 -0.08712 3.06200 D37 1.08963 -0.00036 0.00000 -0.08274 -0.08271 1.00693 D38 -1.01961 -0.00008 0.00000 -0.08719 -0.08756 -1.10717 D39 1.01964 -0.00126 0.00000 -0.08248 -0.08201 0.93764 D40 -1.03984 -0.00042 0.00000 -0.07792 -0.07759 -1.11743 D41 3.13410 -0.00014 0.00000 -0.08238 -0.08244 3.05166 D42 0.01674 -0.00026 0.00000 0.02972 0.02939 0.04613 D43 -3.13354 0.00036 0.00000 0.04790 0.04671 -3.08683 D44 1.70258 0.00152 0.00000 -0.00253 -0.00611 1.69646 D45 0.36704 0.00022 0.00000 -0.12512 -0.12820 0.23883 D46 -1.54355 -0.00320 0.00000 -0.11812 -0.12166 -1.66522 D47 2.73482 -0.00018 0.00000 -0.14576 -0.14201 2.59281 D48 -0.06799 0.00024 0.00000 -0.00232 -0.00218 -0.07017 D49 3.00263 0.00116 0.00000 0.05262 0.05386 3.05648 D50 -1.74685 -0.00016 0.00000 0.00046 -0.00129 -1.74814 D51 -0.01661 0.00009 0.00000 0.00064 0.00099 -0.01562 D52 2.68379 0.00034 0.00000 0.01239 0.01342 2.69721 D53 1.22772 -0.00062 0.00000 -0.00079 -0.00262 1.22510 D54 2.95797 -0.00037 0.00000 -0.00061 -0.00034 2.95763 D55 -0.62482 -0.00012 0.00000 0.01114 0.01209 -0.61273 D56 2.90020 0.00037 0.00000 0.02448 0.02415 2.92435 D57 -0.05881 0.00025 0.00000 0.02724 0.02711 -0.03170 D58 -0.07489 0.00066 0.00000 0.02580 0.02554 -0.04935 D59 -3.03390 0.00054 0.00000 0.02856 0.02850 -3.00541 D60 1.25962 -0.00117 0.00000 -0.09273 -0.09120 1.16841 D61 -3.00762 -0.00080 0.00000 -0.09764 -0.09657 -3.10419 D62 -0.95273 -0.00007 0.00000 -0.08207 -0.08096 -1.03369 D63 3.02453 -0.00177 0.00000 -0.10744 -0.10732 2.91721 D64 -1.24271 -0.00141 0.00000 -0.11236 -0.11269 -1.35539 D65 0.81218 -0.00067 0.00000 -0.09678 -0.09708 0.71511 D66 -0.53963 -0.00131 0.00000 -0.09670 -0.09565 -0.63529 D67 1.47632 -0.00095 0.00000 -0.10161 -0.10102 1.37529 D68 -2.75198 -0.00021 0.00000 -0.08604 -0.08541 -2.83739 D69 -0.96053 0.00014 0.00000 0.08907 0.09061 -0.86991 D70 -2.97097 -0.00003 0.00000 0.08755 0.08875 -2.88222 D71 1.26373 -0.00127 0.00000 0.08856 0.08778 1.35150 D72 1.85632 -0.00046 0.00000 0.13581 0.13516 1.99148 D73 -2.42580 0.00073 0.00000 0.14374 0.14347 -2.28233 D74 -0.31667 0.00049 0.00000 0.12783 0.12818 -0.18850 D75 -0.35227 0.00069 0.00000 0.14300 0.14416 -0.20810 D76 1.64880 0.00188 0.00000 0.15093 0.15247 1.80127 D77 -2.52526 0.00164 0.00000 0.13502 0.13718 -2.38808 D78 -2.38884 -0.00023 0.00000 0.15109 0.15073 -2.23810 D79 -0.38777 0.00096 0.00000 0.15902 0.15904 -0.22873 D80 1.72136 0.00072 0.00000 0.14311 0.14375 1.86510 D81 1.32073 -0.00052 0.00000 -0.06482 -0.06546 1.25527 D82 3.12768 -0.00051 0.00000 -0.06986 -0.07052 3.05716 D83 -0.34372 -0.00021 0.00000 -0.09525 -0.09510 -0.43881 D84 -0.84599 -0.00020 0.00000 -0.07542 -0.07534 -0.92133 D85 0.96096 -0.00019 0.00000 -0.08046 -0.08040 0.88056 D86 -2.51043 0.00011 0.00000 -0.10585 -0.10498 -2.61541 D87 -2.84783 -0.00037 0.00000 -0.07513 -0.07548 -2.92331 D88 -1.04088 -0.00036 0.00000 -0.08017 -0.08054 -1.12143 D89 1.77090 -0.00006 0.00000 -0.10556 -0.10512 1.66578 D90 -1.17364 0.00037 0.00000 -0.00509 -0.00382 -1.17746 D91 1.78520 0.00037 0.00000 -0.00811 -0.00703 1.77817 D92 0.57799 -0.00040 0.00000 0.01400 0.01312 0.59111 D93 -2.74636 -0.00039 0.00000 0.01098 0.00991 -2.73645 D94 -2.90838 -0.00015 0.00000 -0.01353 -0.01360 -2.92199 D95 0.05045 -0.00014 0.00000 -0.01655 -0.01681 0.03364 Item Value Threshold Converged? Maximum Force 0.018143 0.000450 NO RMS Force 0.003344 0.000300 NO Maximum Displacement 0.324010 0.001800 NO RMS Displacement 0.083519 0.001200 NO Predicted change in Energy=-3.764681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031611 -0.765368 2.748276 2 1 0 -0.843055 -1.468242 2.957318 3 6 0 -0.124267 0.644046 2.773396 4 1 0 -1.037975 1.225755 2.909671 5 6 0 1.376637 -1.115566 3.114272 6 6 0 1.202857 1.167988 3.205619 7 8 0 2.097020 0.079012 3.345794 8 8 0 1.653547 2.274218 3.466759 9 8 0 1.997819 -2.159583 3.256829 10 6 0 -1.251912 -0.740763 0.413613 11 1 0 -2.208554 -1.282027 0.388821 12 6 0 -0.058996 -1.409536 0.686977 13 1 0 -0.055770 -2.491486 0.897770 14 6 0 1.211879 -0.829214 0.167078 15 1 0 2.103485 -1.319774 0.642393 16 1 0 1.255784 -1.089562 -0.929688 17 6 0 1.279721 0.685368 0.295796 18 1 0 2.086159 0.981528 1.020174 19 1 0 1.594961 1.122509 -0.694790 20 6 0 -0.024979 1.304324 0.673824 21 1 0 -0.003592 2.390914 0.859419 22 6 0 -1.224147 0.659586 0.377048 23 1 0 -2.159756 1.231140 0.293032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093696 0.000000 3 C 1.412680 2.238804 0.000000 4 H 2.236826 2.701460 1.091704 0.000000 5 C 1.496580 2.253009 2.337765 3.369569 0.000000 6 C 2.339004 3.346210 1.490836 2.261029 2.291978 7 O 2.366659 3.344989 2.362419 3.366514 1.414062 8 O 3.548952 4.527534 2.509748 2.941753 3.419293 9 O 2.514169 2.939086 3.549266 4.560381 1.223176 10 C 2.634463 2.677093 2.959367 3.184850 3.787256 11 H 3.251623 2.914865 3.706779 3.743516 4.506594 12 C 2.159781 2.402632 2.928242 3.583786 2.835352 13 H 2.530699 2.430758 3.654344 4.339396 2.976210 14 C 2.865820 3.523712 3.278517 4.099580 2.965652 15 H 3.049712 3.750069 3.655221 4.635627 2.584607 16 H 3.910231 4.433660 4.315411 5.036139 4.045849 17 C 3.136699 4.028388 2.848050 3.534978 3.346126 18 H 3.243907 4.281845 2.841420 3.659243 3.047371 19 H 4.250237 5.098412 3.900383 4.464879 4.423301 20 C 2.930363 3.683845 2.203186 2.455880 3.711628 21 H 3.678408 4.472020 2.594112 2.575087 4.391446 22 C 3.012534 3.366107 2.636752 2.601804 4.172246 23 H 3.813564 4.014820 3.261916 2.846967 5.096322 6 7 8 9 10 6 C 0.000000 7 O 1.415996 0.000000 8 O 1.222727 2.242818 0.000000 9 O 3.421595 2.242557 4.452099 0.000000 10 C 4.179057 4.526043 5.182036 4.545072 0.000000 11 H 5.057139 5.397601 6.085755 5.166154 1.099431 12 C 3.818306 3.732759 4.922401 3.375973 1.394644 13 H 4.505781 4.151480 5.677447 3.145241 2.174902 14 C 3.636156 3.422366 4.551292 3.454583 2.477674 15 H 3.683777 3.043850 4.593067 2.748039 3.412665 16 H 4.711698 4.511430 5.549953 4.384345 2.866122 17 C 2.950576 3.215297 3.566398 4.168588 2.908073 18 H 2.364563 2.494627 2.800711 3.857072 3.804854 19 H 3.920332 4.203245 4.318374 5.152641 3.578410 20 C 2.817118 3.625424 3.399799 4.770983 2.399053 21 H 2.907872 3.992434 3.091593 5.519080 3.400653 22 C 3.761600 4.492291 4.520450 5.159643 1.401101 23 H 4.449080 5.363478 5.069697 6.129153 2.174194 11 12 13 14 15 11 H 0.000000 12 C 2.173880 0.000000 13 H 2.521171 1.102298 0.000000 14 C 3.457394 1.490702 2.214496 0.000000 15 H 4.319654 2.164803 2.469921 1.123181 0.000000 16 H 3.711758 2.108231 2.650503 1.128098 1.800843 17 C 4.005916 2.516706 3.498330 1.521555 2.195293 18 H 4.895595 3.229535 4.082238 2.184244 2.332168 19 H 4.628470 3.325072 4.280434 2.167669 2.830441 20 C 3.396828 2.714105 3.802536 2.517657 3.378941 21 H 4.309735 3.804763 4.882830 3.510831 4.272714 22 C 2.176938 2.394765 3.400811 2.862663 3.880903 23 H 2.515465 3.397285 4.318612 3.953333 4.980405 16 17 18 19 20 16 H 0.000000 17 C 2.157026 0.000000 18 H 2.963258 1.123733 0.000000 19 H 2.250217 1.127710 1.789483 0.000000 20 C 3.153141 1.492734 2.163576 2.128466 0.000000 21 H 4.111040 2.207589 2.525722 2.565110 1.102534 22 C 3.304109 2.505318 3.387534 3.051312 1.393473 23 H 4.306578 3.482509 4.314955 3.884005 2.169707 21 22 23 21 H 0.000000 22 C 2.172540 0.000000 23 H 2.512949 1.099589 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 -0.260539 -0.663143 -1.135044 2 1 0 0.096350 -1.257760 -1.980758 3 6 0 -0.342921 0.746226 -1.084474 4 1 0 0.026848 1.439270 -1.842616 5 6 0 -1.342925 -1.194489 -0.248554 6 6 0 -1.503852 1.091590 -0.215248 7 8 0 -2.045197 -0.104392 0.315428 8 8 0 -2.067052 2.128457 0.105336 9 8 0 -1.732113 -2.310844 0.065204 10 6 0 2.338322 -0.461707 -0.753286 11 1 0 2.955740 -0.875377 -1.563484 12 6 0 1.481718 -1.280513 -0.017883 13 1 0 1.397401 -2.355708 -0.245719 14 6 0 1.121729 -0.863738 1.367360 15 1 0 0.260697 -1.468869 1.759755 16 1 0 2.008189 -1.118024 2.017077 17 6 0 0.853847 0.628408 1.497241 18 1 0 -0.224675 0.812224 1.753717 19 1 0 1.440092 1.030032 2.372881 20 6 0 1.250261 1.406509 0.286593 21 1 0 0.998135 2.479696 0.303355 22 6 0 2.237165 0.923741 -0.570567 23 1 0 2.799285 1.611442 -1.218783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2131450 0.8784840 0.6743546 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 470.0024723285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998403 0.038770 0.001995 0.041039 Ang= 6.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.489512207322E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005502044 0.005438953 0.003895261 2 1 0.000322867 0.000714280 -0.000604927 3 6 0.005019738 -0.005967836 0.001552529 4 1 0.000906915 0.000241400 0.000785604 5 6 -0.000301441 0.002681547 -0.000353921 6 6 -0.000032679 -0.003013571 0.000112857 7 8 -0.004712097 -0.000637723 0.001018663 8 8 -0.001932346 -0.006326136 -0.002341605 9 8 -0.003673364 0.007111793 -0.001346959 10 6 0.001401458 0.001217918 0.000158795 11 1 0.000046869 0.000557534 -0.000276093 12 6 -0.001351812 0.000147845 -0.002635995 13 1 0.000361251 0.000298758 -0.000740985 14 6 -0.000552578 -0.000743268 -0.001425888 15 1 -0.001162029 0.001978562 0.002100479 16 1 0.000778277 -0.001155711 0.000236783 17 6 -0.001113170 0.001118963 -0.000467245 18 1 -0.000442923 -0.000223375 0.000545916 19 1 -0.001382246 -0.000266509 0.000347993 20 6 0.000500359 -0.001893237 -0.002740430 21 1 -0.000135846 -0.000496094 0.000068491 22 6 0.002041316 -0.000550377 0.002071359 23 1 -0.000088562 -0.000233715 0.000039319 ------------------------------------------------------------------- Cartesian Forces: Max 0.007111793 RMS 0.002251540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008092599 RMS 0.001537502 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 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06567 0.00201 0.00323 0.00797 0.01725 Eigenvalues --- 0.01903 0.01975 0.02174 0.02620 0.02849 Eigenvalues --- 0.03112 0.03286 0.03546 0.03700 0.04054 Eigenvalues --- 0.04469 0.04591 0.04997 0.05144 0.05844 Eigenvalues --- 0.06342 0.06991 0.07248 0.07471 0.07854 Eigenvalues --- 0.08377 0.08687 0.08821 0.09838 0.10250 Eigenvalues --- 0.11470 0.11986 0.12542 0.13931 0.15631 Eigenvalues --- 0.15843 0.17745 0.18787 0.19411 0.25005 Eigenvalues --- 0.25312 0.26424 0.27781 0.30316 0.31316 Eigenvalues --- 0.31373 0.31479 0.32030 0.32612 0.32685 Eigenvalues --- 0.32955 0.33059 0.33376 0.33879 0.34080 Eigenvalues --- 0.34265 0.37114 0.43107 0.43821 0.47442 Eigenvalues --- 0.52395 0.96204 0.989881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 R10 D2 D10 1 0.49712 0.47545 0.27780 0.17360 -0.16551 D3 D29 D12 D30 D11 1 0.14521 0.13909 -0.13733 0.13669 -0.13646 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01264 -0.01119 0.00325 -0.06567 2 R2 0.06589 -0.12901 -0.00177 0.00201 3 R3 -0.00326 -0.02162 0.00102 0.00323 4 R4 -0.27418 0.49712 0.00037 0.00797 5 R5 0.01310 -0.01088 -0.00045 0.01725 6 R6 0.00146 -0.02110 -0.00035 0.01903 7 R7 -0.30425 0.47545 0.00018 0.01975 8 R8 -0.00231 -0.02223 -0.00045 0.02174 9 R9 -0.00004 -0.01752 0.00102 0.02620 10 R10 0.29796 0.27780 -0.00032 0.02849 11 R11 -0.01006 -0.02462 0.00099 0.03112 12 R12 0.00008 -0.01660 -0.00149 0.03286 13 R13 -0.00282 0.00623 0.00041 0.03546 14 R14 0.05901 -0.06351 -0.00096 0.03700 15 R15 -0.03540 0.11166 -0.00088 0.04054 16 R16 0.00739 0.00173 -0.00023 0.04469 17 R17 0.02239 0.00858 -0.00066 0.04591 18 R18 0.01481 -0.00424 0.00044 0.04997 19 R19 -0.00293 0.01027 0.00048 0.05144 20 R20 0.00922 0.01947 -0.00124 0.05844 21 R21 -0.00127 0.00077 -0.00018 0.06342 22 R22 -0.00341 0.01304 -0.00086 0.06991 23 R23 0.03088 -0.00410 -0.00049 0.07248 24 R24 0.00734 -0.00094 0.00025 0.07471 25 R25 0.05900 -0.06284 0.00119 0.07854 26 R26 -0.00286 0.00786 -0.00044 0.08377 27 A1 -0.05792 0.03752 -0.00011 0.08687 28 A2 -0.02074 0.02615 0.00088 0.08821 29 A3 0.12262 -0.09272 -0.00034 0.09838 30 A4 -0.01783 0.01881 -0.00007 0.10250 31 A5 0.00105 -0.00422 0.00128 0.11470 32 A6 0.05715 -0.05863 -0.00127 0.11986 33 A7 -0.05486 0.05026 -0.00035 0.12542 34 A8 -0.00437 0.00842 0.00004 0.13931 35 A9 0.00920 -0.00911 -0.00027 0.15631 36 A10 -0.02691 0.00077 0.00070 0.15843 37 A11 0.11709 -0.09257 -0.00009 0.17745 38 A12 0.05772 -0.02516 0.00085 0.18787 39 A13 0.01066 -0.00738 0.00118 0.19411 40 A14 -0.00391 0.00564 -0.00011 0.25005 41 A15 -0.06167 0.03406 -0.00065 0.25312 42 A16 -0.00673 0.00198 -0.00141 0.26424 43 A17 0.04195 -0.03715 -0.00031 0.27781 44 A18 0.02463 -0.02448 0.00133 0.30316 45 A19 0.00245 -0.00027 -0.00038 0.31316 46 A20 -0.00268 -0.00012 0.00005 0.31373 47 A21 0.00027 0.00043 -0.00011 0.31479 48 A22 0.00970 -0.01942 0.00278 0.32030 49 A23 -0.00626 0.01669 0.00096 0.32612 50 A24 0.02943 -0.01881 0.00013 0.32685 51 A25 -0.01939 0.00007 0.00080 0.32955 52 A26 0.06672 -0.05807 -0.00008 0.33059 53 A27 0.02802 -0.04818 0.00137 0.33376 54 A28 0.07969 -0.02710 -0.00211 0.33879 55 A29 -0.01636 0.03419 0.00008 0.34080 56 A30 -0.05038 0.02464 0.00072 0.34265 57 A31 -0.00607 -0.00233 0.00068 0.37114 58 A32 -0.00552 -0.00794 -0.00197 0.43107 59 A33 0.01367 -0.00977 0.00163 0.43821 60 A34 -0.03022 0.02619 -0.00691 0.47442 61 A35 -0.00543 0.00183 -0.01243 0.52395 62 A36 0.02487 0.01035 -0.00071 0.96204 63 A37 0.00391 -0.02392 -0.01214 0.98988 64 A38 -0.08777 0.00857 0.000001000.00000 65 A39 0.00580 0.01830 0.000001000.00000 66 A40 0.00025 -0.01546 0.000001000.00000 67 A41 -0.01175 0.00177 0.000001000.00000 68 A42 0.00731 -0.01093 0.000001000.00000 69 A43 -0.00522 0.01743 0.000001000.00000 70 A44 0.00512 -0.01369 0.000001000.00000 71 A45 0.06085 -0.04397 0.000001000.00000 72 A46 0.02799 -0.05219 0.000001000.00000 73 A47 0.07794 -0.02566 0.000001000.00000 74 A48 -0.00077 0.02890 0.000001000.00000 75 A49 -0.04566 0.02404 0.000001000.00000 76 A50 -0.01402 -0.00981 0.000001000.00000 77 A51 -0.02002 0.01940 0.000001000.00000 78 A52 0.02968 -0.02829 0.000001000.00000 79 A53 -0.00546 0.00596 0.000001000.00000 80 D1 0.01328 0.03866 0.000001000.00000 81 D2 -0.18970 0.17360 0.000001000.00000 82 D3 -0.12356 0.14521 0.000001000.00000 83 D4 0.20623 -0.12977 0.000001000.00000 84 D5 0.00325 0.00517 0.000001000.00000 85 D6 0.06939 -0.02322 0.000001000.00000 86 D7 0.14883 -0.06979 0.000001000.00000 87 D8 -0.05414 0.06514 0.000001000.00000 88 D9 0.01200 0.03676 0.000001000.00000 89 D10 0.19402 -0.16551 0.000001000.00000 90 D11 0.19656 -0.13646 0.000001000.00000 91 D12 0.17005 -0.13733 0.000001000.00000 92 D13 0.00178 -0.00505 0.000001000.00000 93 D14 0.00432 0.02399 0.000001000.00000 94 D15 -0.02219 0.02312 0.000001000.00000 95 D16 0.02031 -0.02735 0.000001000.00000 96 D17 0.02286 0.00170 0.000001000.00000 97 D18 -0.02023 -0.03806 0.000001000.00000 98 D19 -0.01823 -0.05690 0.000001000.00000 99 D20 -0.03962 -0.03337 0.000001000.00000 100 D21 -0.00756 -0.04007 0.000001000.00000 101 D22 -0.00556 -0.05891 0.000001000.00000 102 D23 -0.02694 -0.03538 0.000001000.00000 103 D24 -0.01263 -0.03441 0.000001000.00000 104 D25 -0.01063 -0.05326 0.000001000.00000 105 D26 -0.03202 -0.02973 0.000001000.00000 106 D27 -0.00704 -0.00342 0.000001000.00000 107 D28 -0.00986 -0.00582 0.000001000.00000 108 D29 -0.20764 0.13909 0.000001000.00000 109 D30 -0.21046 0.13669 0.000001000.00000 110 D31 -0.03765 0.01378 0.000001000.00000 111 D32 -0.04048 0.01138 0.000001000.00000 112 D33 0.00045 -0.03860 0.000001000.00000 113 D34 -0.02028 -0.04508 0.000001000.00000 114 D35 -0.02288 -0.02474 0.000001000.00000 115 D36 0.01405 -0.05628 0.000001000.00000 116 D37 -0.00668 -0.06276 0.000001000.00000 117 D38 -0.00927 -0.04242 0.000001000.00000 118 D39 0.01883 -0.04091 0.000001000.00000 119 D40 -0.00190 -0.04739 0.000001000.00000 120 D41 -0.00449 -0.02705 0.000001000.00000 121 D42 -0.00591 0.00237 0.000001000.00000 122 D43 -0.00791 -0.02061 0.000001000.00000 123 D44 -0.05566 0.02484 0.000001000.00000 124 D45 0.02527 -0.01605 0.000001000.00000 125 D46 0.01748 -0.00913 0.000001000.00000 126 D47 0.02623 -0.01277 0.000001000.00000 127 D48 0.00758 0.00150 0.000001000.00000 128 D49 0.00976 0.00338 0.000001000.00000 129 D50 -0.06590 0.06611 0.000001000.00000 130 D51 0.00522 -0.02065 0.000001000.00000 131 D52 -0.18583 0.12565 0.000001000.00000 132 D53 -0.03784 0.05052 0.000001000.00000 133 D54 0.03328 -0.03624 0.000001000.00000 134 D55 -0.15778 0.11006 0.000001000.00000 135 D56 0.01501 -0.04019 0.000001000.00000 136 D57 -0.00963 -0.02325 0.000001000.00000 137 D58 -0.00939 -0.02822 0.000001000.00000 138 D59 -0.03403 -0.01128 0.000001000.00000 139 D60 0.06540 0.03073 0.000001000.00000 140 D61 0.06388 0.02336 0.000001000.00000 141 D62 0.06035 0.00252 0.000001000.00000 142 D63 0.17494 -0.04585 0.000001000.00000 143 D64 0.17342 -0.05322 0.000001000.00000 144 D65 0.16989 -0.07406 0.000001000.00000 145 D66 -0.01008 0.10295 0.000001000.00000 146 D67 -0.01160 0.09558 0.000001000.00000 147 D68 -0.01513 0.07474 0.000001000.00000 148 D69 0.03024 -0.04804 0.000001000.00000 149 D70 0.01989 -0.03350 0.000001000.00000 150 D71 0.00522 -0.01142 0.000001000.00000 151 D72 -0.03681 0.01493 0.000001000.00000 152 D73 -0.02468 0.00307 0.000001000.00000 153 D74 -0.02558 -0.02384 0.000001000.00000 154 D75 -0.02562 -0.00366 0.000001000.00000 155 D76 -0.01349 -0.01553 0.000001000.00000 156 D77 -0.01439 -0.04243 0.000001000.00000 157 D78 -0.03524 0.00264 0.000001000.00000 158 D79 -0.02311 -0.00922 0.000001000.00000 159 D80 -0.02401 -0.03613 0.000001000.00000 160 D81 -0.01287 0.04788 0.000001000.00000 161 D82 0.05135 -0.02727 0.000001000.00000 162 D83 -0.13163 0.09952 0.000001000.00000 163 D84 -0.00754 0.00854 0.000001000.00000 164 D85 0.05668 -0.06660 0.000001000.00000 165 D86 -0.12630 0.06018 0.000001000.00000 166 D87 -0.01639 0.02011 0.000001000.00000 167 D88 0.04783 -0.05503 0.000001000.00000 168 D89 -0.13516 0.07176 0.000001000.00000 169 D90 0.04742 -0.01341 0.000001000.00000 170 D91 0.07598 -0.03416 0.000001000.00000 171 D92 0.15903 -0.07684 0.000001000.00000 172 D93 0.18760 -0.09759 0.000001000.00000 173 D94 -0.03056 0.06435 0.000001000.00000 174 D95 -0.00199 0.04359 0.000001000.00000 RFO step: Lambda0=1.605077036D-04 Lambda=-1.96357332D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04227071 RMS(Int)= 0.00134897 Iteration 2 RMS(Cart)= 0.00149185 RMS(Int)= 0.00052313 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00052312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06679 -0.00081 0.00000 -0.00203 -0.00203 2.06476 R2 2.66958 -0.00796 0.00000 -0.01256 -0.01288 2.65670 R3 2.82813 -0.00607 0.00000 -0.01947 -0.01976 2.80837 R4 4.08139 0.00205 0.00000 0.01026 0.01016 4.09156 R5 2.06302 -0.00053 0.00000 0.00037 0.00037 2.06340 R6 2.81727 -0.00609 0.00000 -0.01418 -0.01431 2.80296 R7 4.16342 0.00119 0.00000 -0.02749 -0.02779 4.13563 R8 2.67219 -0.00652 0.00000 -0.01407 -0.01423 2.65796 R9 2.31147 -0.00809 0.00000 -0.00839 -0.00839 2.30308 R10 4.88420 -0.00013 0.00000 -0.13296 -0.13274 4.75146 R11 2.67585 -0.00668 0.00000 -0.01505 -0.01551 2.66034 R12 2.31062 -0.00694 0.00000 -0.00725 -0.00725 2.30337 R13 2.07762 -0.00031 0.00000 -0.00193 -0.00193 2.07570 R14 2.63550 -0.00151 0.00000 -0.00496 -0.00491 2.63058 R15 2.64770 -0.00206 0.00000 -0.01556 -0.01532 2.63238 R16 2.08304 -0.00043 0.00000 -0.00145 -0.00145 2.08159 R17 2.81702 -0.00159 0.00000 -0.00483 -0.00530 2.81172 R18 2.12250 -0.00120 0.00000 -0.00141 -0.00057 2.12193 R19 2.13180 0.00007 0.00000 -0.00299 -0.00299 2.12881 R20 2.87532 -0.00142 0.00000 -0.00666 -0.00622 2.86911 R21 2.12355 -0.00002 0.00000 0.00043 0.00043 2.12398 R22 2.13106 -0.00080 0.00000 -0.00510 -0.00510 2.12596 R23 2.82086 -0.00337 0.00000 -0.01231 -0.01183 2.80903 R24 2.08349 -0.00048 0.00000 -0.00147 -0.00147 2.08202 R25 2.63328 -0.00252 0.00000 -0.00643 -0.00624 2.62704 R26 2.07792 -0.00005 0.00000 -0.00127 -0.00127 2.07665 A1 2.20076 0.00004 0.00000 -0.00339 -0.00352 2.19724 A2 2.09557 0.00031 0.00000 0.00364 0.00423 2.09979 A3 1.55213 -0.00031 0.00000 0.01532 0.01562 1.56775 A4 1.86589 -0.00047 0.00000 -0.00083 -0.00107 1.86482 A5 1.88989 0.00014 0.00000 -0.00364 -0.00401 1.88588 A6 1.74725 0.00051 0.00000 -0.01237 -0.01273 1.73452 A7 2.20028 0.00039 0.00000 0.00472 0.00436 2.20464 A8 1.87276 -0.00041 0.00000 -0.00441 -0.00410 1.86866 A9 1.85365 0.00054 0.00000 0.00803 0.00683 1.86049 A10 2.11951 -0.00008 0.00000 -0.01494 -0.01530 2.10422 A11 1.56778 -0.00045 0.00000 -0.00756 -0.00648 1.56130 A12 1.70202 0.00020 0.00000 0.03413 0.03386 1.73587 A13 1.89836 0.00148 0.00000 0.00701 0.00701 1.90537 A14 2.35477 -0.00019 0.00000 -0.00239 -0.00245 2.35232 A15 1.62004 0.00039 0.00000 0.00458 0.00279 1.62283 A16 2.03002 -0.00130 0.00000 -0.00457 -0.00452 2.02550 A17 1.65095 0.00036 0.00000 -0.06713 -0.06686 1.58409 A18 1.47184 -0.00058 0.00000 0.04140 0.04276 1.51460 A19 1.89711 0.00152 0.00000 0.00735 0.00701 1.90412 A20 2.35745 -0.00029 0.00000 -0.00367 -0.00414 2.35331 A21 2.02849 -0.00123 0.00000 -0.00453 -0.00497 2.02352 A22 1.88786 -0.00208 0.00000 -0.00864 -0.00842 1.87944 A23 2.10901 0.00067 0.00000 0.00256 0.00272 2.11174 A24 2.10447 -0.00034 0.00000 -0.00287 -0.00276 2.10171 A25 2.05719 -0.00037 0.00000 0.00020 -0.00008 2.05710 A26 1.62572 -0.00007 0.00000 -0.00717 -0.00710 1.61862 A27 1.68122 0.00024 0.00000 0.01503 0.01575 1.69697 A28 1.77822 -0.00041 0.00000 -0.00626 -0.00723 1.77099 A29 2.10675 0.00033 0.00000 -0.00039 -0.00030 2.10646 A30 2.06483 0.00009 0.00000 0.00837 0.00878 2.07361 A31 2.03343 -0.00031 0.00000 -0.00857 -0.00896 2.02447 A32 1.93814 -0.00002 0.00000 -0.00380 -0.00555 1.93260 A33 1.85710 -0.00006 0.00000 0.00911 0.00954 1.86665 A34 1.97797 -0.00032 0.00000 0.00185 0.00108 1.97906 A35 1.85432 0.00026 0.00000 0.00428 0.00435 1.85867 A36 1.94289 -0.00045 0.00000 -0.03023 -0.02855 1.91434 A37 1.88624 0.00067 0.00000 0.02200 0.02172 1.90796 A38 1.71831 0.00004 0.00000 0.06611 0.06497 1.78328 A39 1.92716 -0.00002 0.00000 -0.01213 -0.01196 1.91521 A40 1.90076 0.00022 0.00000 0.01176 0.01170 1.91247 A41 1.97708 0.00000 0.00000 0.00134 0.00088 1.97796 A42 1.83741 0.00049 0.00000 0.00996 0.00997 1.84738 A43 1.93341 -0.00052 0.00000 -0.01266 -0.01288 1.92053 A44 1.88184 -0.00012 0.00000 0.00337 0.00368 1.88551 A45 1.72790 -0.00017 0.00000 -0.00143 -0.00231 1.72558 A46 1.70703 0.00011 0.00000 0.00907 0.00930 1.71634 A47 1.59631 -0.00015 0.00000 0.01307 0.01343 1.60974 A48 2.02009 -0.00033 0.00000 -0.00095 -0.00082 2.01927 A49 2.10177 0.00055 0.00000 0.00104 0.00094 2.10271 A50 2.10428 -0.00014 0.00000 -0.00764 -0.00780 2.09648 A51 2.06455 0.00023 0.00000 0.00085 0.00065 2.06519 A52 2.09976 -0.00038 0.00000 -0.00050 -0.00047 2.09929 A53 2.10366 0.00018 0.00000 0.00277 0.00277 2.10643 D1 -0.11023 0.00031 0.00000 0.04692 0.04708 -0.06315 D2 2.58662 0.00000 0.00000 0.00884 0.00922 2.59583 D3 -1.89035 0.00029 0.00000 0.04827 0.04810 -1.84225 D4 -2.73551 0.00047 0.00000 0.04678 0.04634 -2.68917 D5 -0.03866 0.00016 0.00000 0.00869 0.00847 -0.03019 D6 1.76755 0.00044 0.00000 0.04813 0.04736 1.81491 D7 1.67883 0.00004 0.00000 0.06269 0.06287 1.74170 D8 -1.90751 -0.00027 0.00000 0.02460 0.02500 -1.88250 D9 -0.10129 0.00001 0.00000 0.06404 0.06389 -0.03740 D10 -2.66575 0.00038 0.00000 -0.00396 -0.00421 -2.66996 D11 0.46492 0.00015 0.00000 0.00183 0.00206 0.46698 D12 1.94505 -0.00027 0.00000 0.06499 0.06517 2.01022 D13 -0.00321 0.00015 0.00000 -0.00621 -0.00614 -0.00935 D14 3.12746 -0.00007 0.00000 -0.00041 0.00012 3.12758 D15 -1.67559 -0.00049 0.00000 0.06274 0.06324 -1.61236 D16 1.96523 0.00036 0.00000 -0.01546 -0.01594 1.94930 D17 -1.18728 0.00014 0.00000 -0.00966 -0.00967 -1.19696 D18 1.27821 0.00003 0.00000 -0.05286 -0.05261 1.22560 D19 -0.84022 -0.00033 0.00000 -0.05327 -0.05319 -0.89341 D20 -2.91420 0.00003 0.00000 -0.04728 -0.04670 -2.96090 D21 -0.95418 0.00008 0.00000 -0.05455 -0.05421 -1.00839 D22 -3.07261 -0.00028 0.00000 -0.05496 -0.05478 -3.12739 D23 1.13660 0.00007 0.00000 -0.04897 -0.04830 1.08830 D24 -2.90402 0.00033 0.00000 -0.04718 -0.04642 -2.95044 D25 1.26074 -0.00002 0.00000 -0.04759 -0.04700 1.21374 D26 -0.81323 0.00033 0.00000 -0.04160 -0.04051 -0.85375 D27 0.06829 -0.00034 0.00000 -0.00810 -0.00788 0.06041 D28 -3.05433 -0.00020 0.00000 0.05112 0.05060 -3.00373 D29 2.79005 -0.00047 0.00000 -0.03816 -0.03728 2.75277 D30 -0.33257 -0.00034 0.00000 0.02106 0.02120 -0.31137 D31 -1.84515 -0.00089 0.00000 -0.02854 -0.02716 -1.87231 D32 1.31543 -0.00075 0.00000 0.03068 0.03131 1.34674 D33 -0.99153 -0.00032 0.00000 -0.05758 -0.05774 -1.04927 D34 -3.04660 0.00003 0.00000 -0.05852 -0.05867 -3.10527 D35 1.12249 0.00019 0.00000 -0.05408 -0.05436 1.06813 D36 3.06200 -0.00069 0.00000 -0.06162 -0.06152 3.00048 D37 1.00693 -0.00034 0.00000 -0.06256 -0.06245 0.94448 D38 -1.10717 -0.00018 0.00000 -0.05812 -0.05813 -1.16530 D39 0.93764 -0.00055 0.00000 -0.04801 -0.04772 0.88992 D40 -1.11743 -0.00020 0.00000 -0.04896 -0.04865 -1.16608 D41 3.05166 -0.00004 0.00000 -0.04451 -0.04433 3.00732 D42 0.04613 -0.00044 0.00000 0.00085 0.00094 0.04708 D43 -3.08683 -0.00027 0.00000 -0.00373 -0.00401 -3.09084 D44 1.69646 0.00026 0.00000 -0.01684 -0.01886 1.67760 D45 0.23883 -0.00002 0.00000 -0.09453 -0.09557 0.14327 D46 -1.66522 -0.00158 0.00000 -0.09668 -0.09812 -1.76333 D47 2.59281 -0.00023 0.00000 -0.09856 -0.09844 2.49437 D48 -0.07017 0.00052 0.00000 0.00438 0.00420 -0.06596 D49 3.05648 0.00042 0.00000 -0.04226 -0.04191 3.01457 D50 -1.74814 -0.00028 0.00000 -0.01084 -0.01158 -1.75973 D51 -0.01562 0.00001 0.00000 0.00236 0.00251 -0.01311 D52 2.69721 0.00021 0.00000 -0.00121 -0.00087 2.69634 D53 1.22510 -0.00063 0.00000 -0.01192 -0.01267 1.21243 D54 2.95763 -0.00034 0.00000 0.00127 0.00142 2.95905 D55 -0.61273 -0.00013 0.00000 -0.00229 -0.00196 -0.61469 D56 2.92435 0.00026 0.00000 0.02583 0.02562 2.94997 D57 -0.03170 0.00005 0.00000 0.00665 0.00659 -0.02511 D58 -0.04935 0.00051 0.00000 0.02636 0.02615 -0.02320 D59 -3.00541 0.00029 0.00000 0.00719 0.00712 -2.99828 D60 1.16841 -0.00089 0.00000 -0.07642 -0.07546 1.09296 D61 -3.10419 -0.00062 0.00000 -0.06813 -0.06774 3.11125 D62 -1.03369 -0.00002 0.00000 -0.03408 -0.03383 -1.06752 D63 2.91721 -0.00119 0.00000 -0.08592 -0.08540 2.83181 D64 -1.35539 -0.00092 0.00000 -0.07763 -0.07769 -1.43308 D65 0.71511 -0.00031 0.00000 -0.04358 -0.04378 0.67132 D66 -0.63529 -0.00084 0.00000 -0.08756 -0.08676 -0.72205 D67 1.37529 -0.00057 0.00000 -0.07927 -0.07905 1.29625 D68 -2.83739 0.00004 0.00000 -0.04522 -0.04514 -2.88253 D69 -0.86991 0.00003 0.00000 0.07273 0.07351 -0.79641 D70 -2.88222 -0.00004 0.00000 0.06144 0.06257 -2.81966 D71 1.35150 -0.00076 0.00000 0.04861 0.04928 1.40078 D72 1.99148 -0.00037 0.00000 0.03414 0.03387 2.02535 D73 -2.28233 0.00034 0.00000 0.04612 0.04585 -2.23648 D74 -0.18850 0.00034 0.00000 0.05941 0.05933 -0.12917 D75 -0.20810 0.00028 0.00000 0.06250 0.06304 -0.14507 D76 1.80127 0.00099 0.00000 0.07448 0.07501 1.87629 D77 -2.38808 0.00099 0.00000 0.08777 0.08850 -2.29958 D78 -2.23810 -0.00019 0.00000 0.06103 0.06115 -2.17696 D79 -0.22873 0.00052 0.00000 0.07301 0.07312 -0.15561 D80 1.86510 0.00052 0.00000 0.08630 0.08661 1.95171 D81 1.25527 -0.00028 0.00000 -0.02369 -0.02353 1.23174 D82 3.05716 -0.00033 0.00000 -0.01435 -0.01435 3.04281 D83 -0.43881 -0.00013 0.00000 -0.03851 -0.03823 -0.47705 D84 -0.92133 0.00016 0.00000 0.00135 0.00147 -0.91985 D85 0.88056 0.00010 0.00000 0.01069 0.01066 0.89122 D86 -2.61541 0.00031 0.00000 -0.01348 -0.01322 -2.62864 D87 -2.92331 -0.00009 0.00000 -0.00575 -0.00564 -2.92896 D88 -1.12143 -0.00014 0.00000 0.00360 0.00354 -1.11789 D89 1.66578 0.00006 0.00000 -0.02057 -0.02034 1.64544 D90 -1.17746 0.00000 0.00000 -0.01224 -0.01180 -1.18925 D91 1.77817 0.00016 0.00000 0.00662 0.00695 1.78512 D92 0.59111 -0.00020 0.00000 -0.00587 -0.00622 0.58489 D93 -2.73645 -0.00005 0.00000 0.01299 0.01253 -2.72392 D94 -2.92199 -0.00002 0.00000 -0.02974 -0.02963 -2.95162 D95 0.03364 0.00014 0.00000 -0.01088 -0.01088 0.02276 Item Value Threshold Converged? Maximum Force 0.008093 0.000450 NO RMS Force 0.001538 0.000300 NO Maximum Displacement 0.167852 0.001800 NO RMS Displacement 0.042130 0.001200 NO Predicted change in Energy=-1.150037D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043321 -0.749452 2.746360 2 1 0 -0.881236 -1.419061 2.954570 3 6 0 -0.088218 0.655638 2.759280 4 1 0 -0.973789 1.272866 2.923730 5 6 0 1.340184 -1.139631 3.123502 6 6 0 1.251320 1.130082 3.184262 7 8 0 2.103623 0.020997 3.343580 8 8 0 1.726250 2.213842 3.476845 9 8 0 1.921117 -2.199766 3.278250 10 6 0 -1.244154 -0.752972 0.407156 11 1 0 -2.191246 -1.308015 0.369064 12 6 0 -0.043593 -1.401817 0.681818 13 1 0 -0.022373 -2.485377 0.878833 14 6 0 1.224603 -0.804816 0.182712 15 1 0 2.107184 -1.230951 0.730722 16 1 0 1.334264 -1.118972 -0.893541 17 6 0 1.252249 0.710752 0.268853 18 1 0 2.057233 1.035663 0.982802 19 1 0 1.537075 1.140019 -0.731275 20 6 0 -0.051901 1.301518 0.668596 21 1 0 -0.051393 2.390223 0.837683 22 6 0 -1.241617 0.639873 0.386865 23 1 0 -2.187005 1.194627 0.308733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092625 0.000000 3 C 1.405867 2.229662 0.000000 4 H 2.233159 2.693694 1.091902 0.000000 5 C 1.486123 2.245290 2.322925 3.348809 0.000000 6 C 2.323898 3.331469 1.483263 2.244855 2.272265 7 O 2.357887 3.336837 2.355492 3.348719 1.406531 8 O 3.527903 4.502192 2.497036 2.912316 3.394065 9 O 2.499067 2.927021 3.529885 4.534902 1.218736 10 C 2.629427 2.657951 2.975376 3.241953 3.769197 11 H 3.252247 2.900568 3.740561 3.830074 4.481772 12 C 2.165159 2.422260 2.924203 3.611836 2.818759 13 H 2.549810 2.486636 3.661474 4.383056 2.950616 14 C 2.860592 3.534834 3.239618 4.082018 2.962044 15 H 2.986521 3.729818 3.534693 4.535502 2.514364 16 H 3.909369 4.450444 4.302999 5.061576 4.017101 17 C 3.154162 4.037442 2.828801 3.509927 3.403039 18 H 3.272476 4.306755 2.811272 3.607015 3.135069 19 H 4.261654 5.097309 3.880744 4.436343 4.482731 20 C 2.919530 3.648975 2.188479 2.436458 3.731444 21 H 3.674326 4.436270 2.588952 2.539860 4.429596 22 C 2.988871 3.310920 2.637979 2.628325 4.161912 23 H 3.783761 3.941680 3.271177 2.883786 5.080624 6 7 8 9 10 6 C 0.000000 7 O 1.407790 0.000000 8 O 1.218892 2.229067 0.000000 9 O 3.397845 2.229207 4.422369 0.000000 10 C 4.181579 4.519870 5.200796 4.511689 0.000000 11 H 5.071580 5.390725 6.116253 5.115673 1.098411 12 C 3.788079 3.704040 4.900766 3.352353 1.392044 13 H 4.473124 4.108132 5.647124 3.100957 2.171740 14 C 3.571253 3.383153 4.496138 3.466031 2.479481 15 H 3.510960 2.897311 4.421866 2.731872 3.400680 16 H 4.657639 4.454732 5.510134 4.349294 2.911015 17 C 2.945412 3.264130 3.574237 4.239690 2.897179 18 H 2.346239 2.570014 2.778113 3.969333 3.798649 19 H 3.925963 4.263523 4.347086 5.232393 3.551714 20 C 2.838371 3.666273 3.446798 4.791877 2.389717 21 H 2.965037 4.066552 3.186895 5.560140 3.389352 22 C 3.778951 4.507305 4.564383 5.140675 1.392995 23 H 4.482734 5.384904 5.137051 6.100541 2.166055 11 12 13 14 15 11 H 0.000000 12 C 2.172332 0.000000 13 H 2.519931 1.101529 0.000000 14 C 3.457739 1.487897 2.205406 0.000000 15 H 4.314305 2.158107 2.475991 1.122877 0.000000 16 H 3.749551 2.111930 2.617028 1.126517 1.802269 17 C 3.992884 2.512508 3.494564 1.518266 2.171277 18 H 4.890713 3.231929 4.090634 2.172735 2.281135 19 H 4.593908 3.310026 4.262372 2.171496 2.843229 20 C 3.387651 2.703380 3.792841 2.510416 3.328498 21 H 4.298318 3.795250 4.875859 3.502203 4.217083 22 C 2.167113 2.385531 3.390542 2.865493 3.851323 23 H 2.503373 3.387466 4.307327 3.956352 4.949905 16 17 18 19 20 16 H 0.000000 17 C 2.169280 0.000000 18 H 2.947167 1.123961 0.000000 19 H 2.273873 1.125011 1.794300 0.000000 20 C 3.196951 1.486474 2.148918 2.123809 0.000000 21 H 4.151100 2.200835 2.510417 2.558880 1.101758 22 C 3.371667 2.497663 3.375530 3.036694 1.390170 23 H 4.381500 3.473355 4.300371 3.866959 2.167855 21 22 23 21 H 0.000000 22 C 2.164162 0.000000 23 H 2.504012 1.098915 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 -0.270691 -0.664743 -1.119208 2 1 0 0.085229 -1.260211 -1.963346 3 6 0 -0.336377 0.738729 -1.070106 4 1 0 0.008337 1.429656 -1.842143 5 6 0 -1.357457 -1.177611 -0.244870 6 6 0 -1.486480 1.090583 -0.202044 7 8 0 -2.046433 -0.090109 0.321684 8 8 0 -2.062455 2.126143 0.083553 9 8 0 -1.759026 -2.285765 0.065057 10 6 0 2.326556 -0.543538 -0.727411 11 1 0 2.939282 -1.013262 -1.508712 12 6 0 1.444170 -1.297206 0.041462 13 1 0 1.334480 -2.380086 -0.127968 14 6 0 1.079001 -0.809261 1.398813 15 1 0 0.146259 -1.315561 1.765562 16 1 0 1.907737 -1.122747 2.094489 17 6 0 0.905349 0.697301 1.471256 18 1 0 -0.160575 0.944533 1.728106 19 1 0 1.527595 1.108397 2.313550 20 6 0 1.303412 1.396507 0.221351 21 1 0 1.102817 2.479534 0.195198 22 6 0 2.261024 0.843866 -0.621346 23 1 0 2.841112 1.479833 -1.304471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2257715 0.8769840 0.6754690 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 470.7541110969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.012309 -0.000434 0.007707 Ang= 1.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.495104112396E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 -0.002038450 -0.001499410 0.001173129 2 1 -0.000338786 -0.000413194 -0.000917461 3 6 -0.003494777 0.001623005 -0.001183548 4 1 -0.000270372 0.000175167 0.000196405 5 6 0.000458742 -0.001291210 -0.001304600 6 6 -0.000832728 0.001237916 0.004675053 7 8 0.002812396 -0.000150820 0.001303753 8 8 0.002226657 0.004469318 -0.001988670 9 8 0.002089648 -0.004324166 0.000361269 10 6 -0.001701549 -0.004988392 0.000232353 11 1 -0.000689535 -0.000588009 -0.000069282 12 6 -0.000186286 -0.003443231 -0.001851746 13 1 0.000000213 -0.000488332 0.000256020 14 6 0.002412511 -0.001391996 0.000115147 15 1 -0.000114595 -0.000765862 0.001039620 16 1 0.000335920 -0.000107766 -0.000044896 17 6 0.001915747 0.001245335 0.000299069 18 1 0.001055736 0.000670272 -0.000429823 19 1 -0.000704550 -0.000190637 -0.000843977 20 6 -0.000101492 0.004060130 -0.001268716 21 1 0.000146165 0.000539487 0.000908922 22 6 -0.002285548 0.005093894 -0.000937617 23 1 -0.000695067 0.000528502 0.000279594 ------------------------------------------------------------------- Cartesian Forces: Max 0.005093894 RMS 0.001821665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006633308 RMS 0.001208562 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 16 17 18 19 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 --- -0.06699 0.00030 0.00451 0.01017 0.01795 Eigenvalues --- 0.01924 0.01957 0.02161 0.02563 0.02683 Eigenvalues --- 0.02876 0.03107 0.03597 0.03637 0.03954 Eigenvalues --- 0.04436 0.04617 0.04985 0.05152 0.05775 Eigenvalues --- 0.06406 0.06859 0.07178 0.07388 0.07958 Eigenvalues --- 0.08364 0.08684 0.08736 0.09837 0.10244 Eigenvalues --- 0.11474 0.11847 0.12641 0.13951 0.15670 Eigenvalues --- 0.15856 0.17711 0.18810 0.19347 0.24942 Eigenvalues --- 0.25301 0.26537 0.27785 0.30313 0.31315 Eigenvalues --- 0.31372 0.31475 0.31975 0.32627 0.32685 Eigenvalues --- 0.32988 0.33059 0.33414 0.33955 0.34081 Eigenvalues --- 0.34266 0.37087 0.43051 0.43855 0.47564 Eigenvalues --- 0.54297 0.96204 0.994361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 R10 D2 D10 1 0.50065 0.47582 0.25186 0.18249 -0.17224 D3 D12 D11 D29 D30 1 0.14992 -0.13875 -0.13662 0.13482 0.12953 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01258 -0.01012 0.00172 -0.06699 2 R2 0.06717 -0.12178 -0.00068 0.00030 3 R3 -0.00166 -0.01346 0.00174 0.00451 4 R4 -0.26933 0.50065 -0.00146 0.01017 5 R5 0.01273 -0.01020 0.00002 0.01795 6 R6 0.00322 -0.01316 -0.00059 0.01924 7 R7 -0.29356 0.47582 0.00019 0.01957 8 R8 -0.00084 -0.01519 0.00005 0.02161 9 R9 0.00098 -0.01273 0.00005 0.02563 10 R10 0.32126 0.25186 -0.00083 0.02683 11 R11 -0.00798 -0.01785 -0.00014 0.02876 12 R12 0.00096 -0.01274 0.00007 0.03107 13 R13 -0.00254 0.00717 -0.00019 0.03597 14 R14 0.05793 -0.06091 0.00017 0.03637 15 R15 -0.03340 0.11910 -0.00065 0.03954 16 R16 0.00739 0.00277 -0.00058 0.04436 17 R17 0.02384 0.01283 -0.00093 0.04617 18 R18 0.01359 -0.00295 -0.00049 0.04985 19 R19 -0.00247 0.01102 0.00008 0.05152 20 R20 0.00954 0.02388 -0.00033 0.05775 21 R21 -0.00129 0.00140 0.00003 0.06406 22 R22 -0.00273 0.01469 -0.00008 0.06859 23 R23 0.03020 0.00237 0.00003 0.07178 24 R24 0.00734 0.00012 -0.00004 0.07388 25 R25 0.05924 -0.05969 -0.00017 0.07958 26 R26 -0.00264 0.00870 0.00038 0.08364 27 A1 -0.05752 0.03841 0.00003 0.08684 28 A2 -0.02254 0.02765 -0.00046 0.08736 29 A3 0.12099 -0.09476 0.00030 0.09837 30 A4 -0.01550 0.01887 0.00074 0.10244 31 A5 0.00083 -0.00646 0.00002 0.11474 32 A6 0.05674 -0.05847 -0.00014 0.11847 33 A7 -0.05609 0.05269 0.00026 0.12641 34 A8 -0.00598 0.01042 -0.00018 0.13951 35 A9 0.00801 -0.00832 0.00004 0.15670 36 A10 -0.02806 0.00231 0.00033 0.15856 37 A11 0.11629 -0.09205 -0.00015 0.17711 38 A12 0.05442 -0.02981 0.00000 0.18810 39 A13 0.00861 -0.00960 -0.00064 0.19347 40 A14 -0.00288 0.00616 -0.00006 0.24942 41 A15 -0.05698 0.03084 0.00062 0.25301 42 A16 -0.00573 0.00356 0.00023 0.26537 43 A17 0.04958 -0.04116 0.00046 0.27785 44 A18 0.01580 -0.02331 -0.00130 0.30313 45 A19 0.00258 -0.00345 -0.00019 0.31315 46 A20 -0.00240 0.00000 0.00018 0.31372 47 A21 0.00034 0.00375 -0.00039 0.31475 48 A22 0.01081 -0.01577 -0.00072 0.31975 49 A23 -0.00648 0.01560 -0.00073 0.32627 50 A24 0.02922 -0.01895 -0.00019 0.32685 51 A25 -0.01920 0.00104 -0.00091 0.32988 52 A26 0.06525 -0.05658 -0.00005 0.33059 53 A27 0.02418 -0.04788 -0.00130 0.33414 54 A28 0.08213 -0.03094 0.00127 0.33955 55 A29 -0.01637 0.03359 0.00015 0.34081 56 A30 -0.05040 0.02661 0.00036 0.34266 57 A31 -0.00522 -0.00269 -0.00030 0.37087 58 A32 -0.00367 -0.00903 0.00078 0.43051 59 A33 0.01125 -0.00749 -0.00133 0.43855 60 A34 -0.02853 0.02555 0.00032 0.47564 61 A35 -0.00578 -0.00031 0.01301 0.54297 62 A36 0.02551 0.01137 0.00063 0.96204 63 A37 0.00204 -0.02259 0.00779 0.99436 64 A38 -0.10071 0.02250 0.000001000.00000 65 A39 0.00661 0.01825 0.000001000.00000 66 A40 -0.00067 -0.01667 0.000001000.00000 67 A41 -0.01176 0.00386 0.000001000.00000 68 A42 0.00586 -0.00932 0.000001000.00000 69 A43 -0.00332 0.01826 0.000001000.00000 70 A44 0.00443 -0.01614 0.000001000.00000 71 A45 0.06106 -0.04132 0.000001000.00000 72 A46 0.02603 -0.05548 0.000001000.00000 73 A47 0.07536 -0.02692 0.000001000.00000 74 A48 -0.00159 0.03092 0.000001000.00000 75 A49 -0.04619 0.02360 0.000001000.00000 76 A50 -0.01483 -0.00789 0.000001000.00000 77 A51 -0.01907 0.01806 0.000001000.00000 78 A52 0.02866 -0.02747 0.000001000.00000 79 A53 -0.00637 0.00680 0.000001000.00000 80 D1 0.00790 0.04555 0.000001000.00000 81 D2 -0.18846 0.18249 0.000001000.00000 82 D3 -0.12674 0.14992 0.000001000.00000 83 D4 0.19863 -0.12733 0.000001000.00000 84 D5 0.00227 0.00961 0.000001000.00000 85 D6 0.06399 -0.02296 0.000001000.00000 86 D7 0.14086 -0.06674 0.000001000.00000 87 D8 -0.05550 0.07020 0.000001000.00000 88 D9 0.00623 0.03763 0.000001000.00000 89 D10 0.19295 -0.17224 0.000001000.00000 90 D11 0.19402 -0.13662 0.000001000.00000 91 D12 0.15974 -0.13875 0.000001000.00000 92 D13 0.00247 -0.00697 0.000001000.00000 93 D14 0.00354 0.02865 0.000001000.00000 94 D15 -0.03075 0.02652 0.000001000.00000 95 D16 0.02108 -0.03136 0.000001000.00000 96 D17 0.02215 0.00425 0.000001000.00000 97 D18 -0.01271 -0.04404 0.000001000.00000 98 D19 -0.01089 -0.06174 0.000001000.00000 99 D20 -0.03353 -0.03670 0.000001000.00000 100 D21 -0.00047 -0.04498 0.000001000.00000 101 D22 0.00134 -0.06268 0.000001000.00000 102 D23 -0.02130 -0.03764 0.000001000.00000 103 D24 -0.00725 -0.03947 0.000001000.00000 104 D25 -0.00544 -0.05717 0.000001000.00000 105 D26 -0.02808 -0.03213 0.000001000.00000 106 D27 -0.00616 -0.00920 0.000001000.00000 107 D28 -0.01508 -0.01449 0.000001000.00000 108 D29 -0.19873 0.13482 0.000001000.00000 109 D30 -0.20765 0.12953 0.000001000.00000 110 D31 -0.03439 0.00844 0.000001000.00000 111 D32 -0.04331 0.00315 0.000001000.00000 112 D33 0.00713 -0.04184 0.000001000.00000 113 D34 -0.01296 -0.04974 0.000001000.00000 114 D35 -0.01593 -0.02909 0.000001000.00000 115 D36 0.02208 -0.06207 0.000001000.00000 116 D37 0.00199 -0.06998 0.000001000.00000 117 D38 -0.00098 -0.04932 0.000001000.00000 118 D39 0.02388 -0.04443 0.000001000.00000 119 D40 0.00379 -0.05233 0.000001000.00000 120 D41 0.00082 -0.03168 0.000001000.00000 121 D42 -0.00590 0.00070 0.000001000.00000 122 D43 -0.00674 -0.02746 0.000001000.00000 123 D44 -0.04865 0.01866 0.000001000.00000 124 D45 0.04134 -0.02457 0.000001000.00000 125 D46 0.03159 -0.01348 0.000001000.00000 126 D47 0.04030 -0.01965 0.000001000.00000 127 D48 0.00704 0.00588 0.000001000.00000 128 D49 0.01391 0.00993 0.000001000.00000 129 D50 -0.06105 0.06553 0.000001000.00000 130 D51 0.00468 -0.02005 0.000001000.00000 131 D52 -0.18428 0.12908 0.000001000.00000 132 D53 -0.03467 0.04823 0.000001000.00000 133 D54 0.03106 -0.03735 0.000001000.00000 134 D55 -0.15790 0.11178 0.000001000.00000 135 D56 0.00972 -0.03889 0.000001000.00000 136 D57 -0.01120 -0.02209 0.000001000.00000 137 D58 -0.01292 -0.02518 0.000001000.00000 138 D59 -0.03385 -0.00838 0.000001000.00000 139 D60 0.07514 0.01970 0.000001000.00000 140 D61 0.07273 0.01039 0.000001000.00000 141 D62 0.06555 -0.00735 0.000001000.00000 142 D63 0.18569 -0.05742 0.000001000.00000 143 D64 0.18328 -0.06673 0.000001000.00000 144 D65 0.17611 -0.08447 0.000001000.00000 145 D66 0.00338 0.09327 0.000001000.00000 146 D67 0.00097 0.08397 0.000001000.00000 147 D68 -0.00621 0.06623 0.000001000.00000 148 D69 0.01596 -0.04529 0.000001000.00000 149 D70 0.00777 -0.03159 0.000001000.00000 150 D71 -0.00484 -0.01063 0.000001000.00000 151 D72 -0.04244 0.03046 0.000001000.00000 152 D73 -0.03200 0.02010 0.000001000.00000 153 D74 -0.03469 -0.00984 0.000001000.00000 154 D75 -0.03644 0.01494 0.000001000.00000 155 D76 -0.02600 0.00458 0.000001000.00000 156 D77 -0.02869 -0.02536 0.000001000.00000 157 D78 -0.04516 0.02180 0.000001000.00000 158 D79 -0.03472 0.01144 0.000001000.00000 159 D80 -0.03741 -0.01851 0.000001000.00000 160 D81 -0.00928 0.03842 0.000001000.00000 161 D82 0.05265 -0.03849 0.000001000.00000 162 D83 -0.12512 0.09011 0.000001000.00000 163 D84 -0.00694 -0.00197 0.000001000.00000 164 D85 0.05499 -0.07888 0.000001000.00000 165 D86 -0.12278 0.04972 0.000001000.00000 166 D87 -0.01461 0.00839 0.000001000.00000 167 D88 0.04732 -0.06852 0.000001000.00000 168 D89 -0.13045 0.06008 0.000001000.00000 169 D90 0.04854 -0.01484 0.000001000.00000 170 D91 0.07302 -0.03509 0.000001000.00000 171 D92 0.15851 -0.07583 0.000001000.00000 172 D93 0.18300 -0.09608 0.000001000.00000 173 D94 -0.02467 0.06717 0.000001000.00000 174 D95 -0.00018 0.04691 0.000001000.00000 RFO step: Lambda0=4.434927895D-05 Lambda=-1.46139155D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04142417 RMS(Int)= 0.00108931 Iteration 2 RMS(Cart)= 0.00124793 RMS(Int)= 0.00029295 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00029295 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06476 0.00034 0.00000 0.00009 0.00009 2.06485 R2 2.65670 0.00501 0.00000 0.01350 0.01332 2.67002 R3 2.80837 0.00371 0.00000 0.00619 0.00607 2.81444 R4 4.09156 0.00140 0.00000 -0.00248 -0.00254 4.08902 R5 2.06340 0.00035 0.00000 0.00127 0.00127 2.06467 R6 2.80296 0.00426 0.00000 0.01295 0.01282 2.81578 R7 4.13563 0.00176 0.00000 -0.03029 -0.03042 4.10521 R8 2.65796 0.00381 0.00000 0.00761 0.00758 2.66553 R9 2.30308 0.00480 0.00000 0.00492 0.00492 2.30800 R10 4.75146 -0.00027 0.00000 -0.10946 -0.10935 4.64211 R11 2.66034 0.00414 0.00000 0.00691 0.00666 2.66700 R12 2.30337 0.00436 0.00000 0.00529 0.00529 2.30866 R13 2.07570 0.00089 0.00000 0.00269 0.00269 2.07839 R14 2.63058 0.00271 0.00000 0.00718 0.00723 2.63781 R15 2.63238 0.00663 0.00000 0.00983 0.01004 2.64242 R16 2.08159 0.00053 0.00000 0.00124 0.00124 2.08283 R17 2.81172 0.00267 0.00000 0.00197 0.00169 2.81341 R18 2.12193 0.00080 0.00000 0.00355 0.00396 2.12589 R19 2.12881 0.00011 0.00000 -0.00153 -0.00153 2.12728 R20 2.86911 0.00392 0.00000 0.01076 0.01090 2.88001 R21 2.12398 0.00068 0.00000 0.00178 0.00178 2.12576 R22 2.12596 0.00050 0.00000 0.00050 0.00050 2.12647 R23 2.80903 0.00333 0.00000 0.00436 0.00456 2.81358 R24 2.08202 0.00067 0.00000 0.00144 0.00144 2.08346 R25 2.62704 0.00298 0.00000 0.01045 0.01060 2.63764 R26 2.07665 0.00084 0.00000 0.00199 0.00199 2.07863 A1 2.19724 0.00005 0.00000 0.00050 0.00046 2.19769 A2 2.09979 -0.00011 0.00000 0.00297 0.00325 2.10305 A3 1.56775 -0.00048 0.00000 -0.00018 -0.00006 1.56769 A4 1.86482 0.00027 0.00000 0.00277 0.00254 1.86735 A5 1.88588 0.00044 0.00000 -0.00794 -0.00809 1.87779 A6 1.73452 -0.00041 0.00000 -0.00410 -0.00421 1.73031 A7 2.20464 0.00029 0.00000 -0.00118 -0.00121 2.20343 A8 1.86866 0.00003 0.00000 -0.00222 -0.00211 1.86656 A9 1.86049 0.00007 0.00000 0.01181 0.01125 1.87173 A10 2.10422 -0.00023 0.00000 -0.00414 -0.00429 2.09993 A11 1.56130 -0.00023 0.00000 -0.00080 -0.00040 1.56090 A12 1.73587 -0.00003 0.00000 0.00476 0.00475 1.74062 A13 1.90537 -0.00062 0.00000 -0.00205 -0.00218 1.90318 A14 2.35232 0.00003 0.00000 -0.00036 -0.00040 2.35191 A15 1.62283 0.00000 0.00000 -0.00490 -0.00578 1.61705 A16 2.02550 0.00059 0.00000 0.00239 0.00254 2.02803 A17 1.58409 0.00014 0.00000 -0.04673 -0.04681 1.53729 A18 1.51460 0.00001 0.00000 0.04542 0.04609 1.56069 A19 1.90412 -0.00081 0.00000 -0.00104 -0.00151 1.90261 A20 2.35331 0.00006 0.00000 0.00091 0.00053 2.35385 A21 2.02352 0.00084 0.00000 0.00344 0.00306 2.02658 A22 1.87944 0.00112 0.00000 0.00486 0.00494 1.88439 A23 2.11174 -0.00011 0.00000 -0.00374 -0.00359 2.10815 A24 2.10171 0.00022 0.00000 0.00149 0.00164 2.10336 A25 2.05710 -0.00012 0.00000 0.00220 0.00191 2.05901 A26 1.61862 -0.00007 0.00000 -0.00173 -0.00163 1.61699 A27 1.69697 0.00020 0.00000 0.00526 0.00558 1.70255 A28 1.77099 -0.00057 0.00000 -0.01182 -0.01227 1.75871 A29 2.10646 -0.00026 0.00000 -0.00301 -0.00289 2.10356 A30 2.07361 0.00032 0.00000 0.00993 0.00990 2.08351 A31 2.02447 0.00011 0.00000 -0.00350 -0.00359 2.02087 A32 1.93260 -0.00019 0.00000 -0.00694 -0.00736 1.92523 A33 1.86665 -0.00018 0.00000 0.00213 0.00250 1.86915 A34 1.97906 0.00022 0.00000 0.00194 0.00107 1.98012 A35 1.85867 -0.00001 0.00000 -0.00294 -0.00318 1.85549 A36 1.91434 0.00028 0.00000 0.00359 0.00463 1.91897 A37 1.90796 -0.00016 0.00000 0.00196 0.00209 1.91005 A38 1.78328 0.00062 0.00000 0.04924 0.04886 1.83214 A39 1.91521 -0.00014 0.00000 0.00369 0.00410 1.91931 A40 1.91247 -0.00014 0.00000 -0.00398 -0.00378 1.90868 A41 1.97796 0.00045 0.00000 0.00383 0.00276 1.98072 A42 1.84738 0.00004 0.00000 0.00808 0.00793 1.85530 A43 1.92053 0.00000 0.00000 -0.00052 -0.00036 1.92017 A44 1.88551 -0.00024 0.00000 -0.01106 -0.01060 1.87492 A45 1.72558 -0.00049 0.00000 0.00750 0.00709 1.73267 A46 1.71634 0.00009 0.00000 -0.00911 -0.00905 1.70728 A47 1.60974 0.00000 0.00000 0.00983 0.01007 1.61982 A48 2.01927 0.00030 0.00000 0.00199 0.00225 2.02152 A49 2.10271 -0.00003 0.00000 -0.00847 -0.00876 2.09395 A50 2.09648 -0.00012 0.00000 0.00320 0.00324 2.09972 A51 2.06519 -0.00046 0.00000 -0.00354 -0.00373 2.06146 A52 2.09929 0.00038 0.00000 0.00295 0.00305 2.10234 A53 2.10643 0.00007 0.00000 -0.00046 -0.00039 2.10604 D1 -0.06315 0.00011 0.00000 0.05490 0.05496 -0.00819 D2 2.59583 0.00021 0.00000 0.03767 0.03785 2.63368 D3 -1.84225 0.00023 0.00000 0.04688 0.04688 -1.79537 D4 -2.68917 -0.00030 0.00000 0.04169 0.04150 -2.64768 D5 -0.03019 -0.00019 0.00000 0.02446 0.02438 -0.00581 D6 1.81491 -0.00018 0.00000 0.03367 0.03341 1.84833 D7 1.74170 -0.00013 0.00000 0.04839 0.04848 1.79018 D8 -1.88250 -0.00003 0.00000 0.03116 0.03136 -1.85114 D9 -0.03740 -0.00001 0.00000 0.04036 0.04039 0.00300 D10 -2.66996 -0.00020 0.00000 -0.01811 -0.01823 -2.68819 D11 0.46698 -0.00033 0.00000 -0.02583 -0.02573 0.44124 D12 2.01022 -0.00031 0.00000 0.03330 0.03348 2.04370 D13 -0.00935 0.00022 0.00000 -0.00666 -0.00663 -0.01598 D14 3.12758 0.00010 0.00000 -0.01438 -0.01413 3.11346 D15 -1.61236 0.00011 0.00000 0.04475 0.04508 -1.56727 D16 1.94930 0.00063 0.00000 -0.01607 -0.01632 1.93298 D17 -1.19696 0.00050 0.00000 -0.02380 -0.02382 -1.22077 D18 1.22560 -0.00027 0.00000 -0.03498 -0.03475 1.19085 D19 -0.89341 -0.00002 0.00000 -0.03231 -0.03226 -0.92567 D20 -2.96090 -0.00005 0.00000 -0.02720 -0.02701 -2.98792 D21 -1.00839 -0.00024 0.00000 -0.03345 -0.03322 -1.04161 D22 -3.12739 0.00001 0.00000 -0.03079 -0.03073 3.12506 D23 1.08830 -0.00002 0.00000 -0.02567 -0.02548 1.06282 D24 -2.95044 -0.00051 0.00000 -0.03238 -0.03185 -2.98228 D25 1.21374 -0.00026 0.00000 -0.02971 -0.02936 1.18439 D26 -0.85375 -0.00029 0.00000 -0.02460 -0.02411 -0.87786 D27 0.06041 0.00006 0.00000 -0.03478 -0.03463 0.02578 D28 -3.00373 -0.00144 0.00000 -0.09214 -0.09231 -3.09604 D29 2.75277 0.00033 0.00000 -0.04988 -0.04955 2.70321 D30 -0.31137 -0.00117 0.00000 -0.10724 -0.10723 -0.41860 D31 -1.87231 -0.00002 0.00000 -0.04883 -0.04810 -1.92042 D32 1.34674 -0.00151 0.00000 -0.10619 -0.10579 1.24095 D33 -1.04927 0.00038 0.00000 -0.02885 -0.02865 -1.07792 D34 -3.10527 0.00017 0.00000 -0.03048 -0.03042 -3.13569 D35 1.06813 0.00028 0.00000 -0.03443 -0.03442 1.03372 D36 3.00048 0.00015 0.00000 -0.02990 -0.02974 2.97074 D37 0.94448 -0.00006 0.00000 -0.03153 -0.03150 0.91297 D38 -1.16530 0.00004 0.00000 -0.03548 -0.03550 -1.20080 D39 0.88992 0.00043 0.00000 -0.02596 -0.02571 0.86421 D40 -1.16608 0.00022 0.00000 -0.02758 -0.02748 -1.19357 D41 3.00732 0.00033 0.00000 -0.03154 -0.03148 2.97584 D42 0.04708 -0.00014 0.00000 -0.01489 -0.01492 0.03215 D43 -3.09084 -0.00004 0.00000 -0.00878 -0.00898 -3.09982 D44 1.67760 -0.00011 0.00000 -0.03646 -0.03727 1.64033 D45 0.14327 -0.00014 0.00000 -0.05897 -0.05944 0.08383 D46 -1.76333 0.00046 0.00000 -0.05396 -0.05495 -1.81828 D47 2.49437 -0.00012 0.00000 -0.05840 -0.05818 2.43619 D48 -0.06596 0.00003 0.00000 0.03018 0.03018 -0.03578 D49 3.01457 0.00119 0.00000 0.07532 0.07563 3.09020 D50 -1.75973 -0.00027 0.00000 -0.00793 -0.00825 -1.76798 D51 -0.01311 -0.00011 0.00000 -0.00328 -0.00315 -0.01626 D52 2.69634 0.00037 0.00000 0.00483 0.00505 2.70139 D53 1.21243 -0.00026 0.00000 -0.00809 -0.00832 1.20412 D54 2.95905 -0.00010 0.00000 -0.00343 -0.00321 2.95584 D55 -0.61469 0.00038 0.00000 0.00467 0.00499 -0.60969 D56 2.94997 -0.00001 0.00000 0.01449 0.01449 2.96446 D57 -0.02511 0.00009 0.00000 0.02158 0.02159 -0.00352 D58 -0.02320 0.00002 0.00000 0.01517 0.01508 -0.00812 D59 -2.99828 0.00011 0.00000 0.02227 0.02218 -2.97611 D60 1.09296 0.00025 0.00000 -0.04955 -0.04895 1.04401 D61 3.11125 0.00004 0.00000 -0.05545 -0.05513 3.05612 D62 -1.06752 -0.00014 0.00000 -0.05037 -0.05015 -1.11768 D63 2.83181 -0.00007 0.00000 -0.05562 -0.05531 2.77650 D64 -1.43308 -0.00028 0.00000 -0.06152 -0.06149 -1.49458 D65 0.67132 -0.00046 0.00000 -0.05643 -0.05651 0.61481 D66 -0.72205 0.00030 0.00000 -0.04797 -0.04751 -0.76956 D67 1.29625 0.00009 0.00000 -0.05387 -0.05370 1.24255 D68 -2.88253 -0.00009 0.00000 -0.04878 -0.04872 -2.93125 D69 -0.79641 -0.00023 0.00000 0.04369 0.04425 -0.75216 D70 -2.81966 0.00009 0.00000 0.04638 0.04682 -2.77284 D71 1.40078 0.00013 0.00000 0.04383 0.04369 1.44448 D72 2.02535 0.00055 0.00000 0.08467 0.08454 2.10989 D73 -2.23648 0.00044 0.00000 0.09424 0.09427 -2.14221 D74 -0.12917 0.00033 0.00000 0.07983 0.07990 -0.04926 D75 -0.14507 0.00042 0.00000 0.08960 0.08986 -0.05520 D76 1.87629 0.00031 0.00000 0.09917 0.09959 1.97587 D77 -2.29958 0.00021 0.00000 0.08476 0.08522 -2.21436 D78 -2.17696 0.00036 0.00000 0.08998 0.08985 -2.08711 D79 -0.15561 0.00025 0.00000 0.09954 0.09958 -0.05603 D80 1.95171 0.00015 0.00000 0.08513 0.08521 2.03692 D81 1.23174 -0.00038 0.00000 -0.04902 -0.04898 1.18276 D82 3.04281 -0.00045 0.00000 -0.05489 -0.05492 2.98789 D83 -0.47705 -0.00007 0.00000 -0.06326 -0.06308 -0.54013 D84 -0.91985 -0.00052 0.00000 -0.05620 -0.05607 -0.97592 D85 0.89122 -0.00059 0.00000 -0.06207 -0.06201 0.82921 D86 -2.62864 -0.00021 0.00000 -0.07043 -0.07017 -2.69881 D87 -2.92896 -0.00043 0.00000 -0.05940 -0.05942 -2.98838 D88 -1.11789 -0.00050 0.00000 -0.06527 -0.06537 -1.18326 D89 1.64544 -0.00012 0.00000 -0.07363 -0.07352 1.57192 D90 -1.18925 0.00015 0.00000 -0.00138 -0.00118 -1.19043 D91 1.78512 0.00008 0.00000 -0.00817 -0.00795 1.77717 D92 0.58489 -0.00043 0.00000 0.01203 0.01173 0.59663 D93 -2.72392 -0.00049 0.00000 0.00524 0.00496 -2.71896 D94 -2.95162 0.00006 0.00000 0.00288 0.00283 -2.94878 D95 0.02276 -0.00001 0.00000 -0.00391 -0.00394 0.01881 Item Value Threshold Converged? Maximum Force 0.006633 0.000450 NO RMS Force 0.001209 0.000300 NO Maximum Displacement 0.195637 0.001800 NO RMS Displacement 0.041376 0.001200 NO Predicted change in Energy=-8.889338D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059222 -0.756068 2.744246 2 1 0 -0.915328 -1.408918 2.930801 3 6 0 -0.076725 0.656709 2.753207 4 1 0 -0.946617 1.290818 2.940058 5 6 0 1.312972 -1.176861 3.141922 6 6 0 1.283332 1.105291 3.164622 7 8 0 2.101079 -0.027913 3.361990 8 8 0 1.806910 2.189193 3.373319 9 8 0 1.865542 -2.251649 3.318461 10 6 0 -1.238446 -0.758132 0.395006 11 1 0 -2.176738 -1.329064 0.337738 12 6 0 -0.029724 -1.396552 0.677606 13 1 0 -0.000217 -2.482632 0.863009 14 6 0 1.245632 -0.783649 0.214659 15 1 0 2.109608 -1.177185 0.818182 16 1 0 1.414699 -1.130466 -0.842861 17 6 0 1.235551 0.739862 0.253280 18 1 0 2.059143 1.112629 0.922718 19 1 0 1.458142 1.140536 -0.774419 20 6 0 -0.069394 1.313925 0.682638 21 1 0 -0.077756 2.400367 0.870065 22 6 0 -1.256863 0.640052 0.392784 23 1 0 -2.210325 1.184973 0.330366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092673 0.000000 3 C 1.412914 2.236428 0.000000 4 H 2.239544 2.699933 1.092575 0.000000 5 C 1.489338 2.250276 2.333310 3.352004 0.000000 6 C 2.333201 3.348138 1.490048 2.248894 2.282458 7 O 2.361930 3.345416 2.362658 3.347466 1.410540 8 O 3.542985 4.533520 2.506217 2.928601 3.409962 9 O 2.504236 2.931503 3.542663 4.538778 1.221339 10 C 2.628593 2.637837 2.985378 3.280343 3.772348 11 H 3.256299 2.884703 3.766675 3.892178 4.479363 12 C 2.163814 2.421019 2.919968 3.630612 2.814951 13 H 2.554126 2.503209 3.665265 4.410072 2.936486 14 C 2.846439 3.526774 3.204292 4.066592 2.954322 15 H 2.931021 3.696904 3.447832 4.464741 2.456501 16 H 3.896147 4.443770 4.283696 5.074339 3.986352 17 C 3.181063 4.051254 2.824645 3.504881 3.467575 18 H 3.361170 4.386123 2.849647 3.624363 3.274661 19 H 4.275570 5.085443 3.877377 4.427503 4.552925 20 C 2.921508 3.630939 2.172382 2.421983 3.763380 21 H 3.670964 4.411214 2.566431 2.504174 4.460047 22 C 2.985443 3.279703 2.639053 2.647329 4.178873 23 H 3.771167 3.894553 3.271310 2.901491 5.088882 6 7 8 9 10 6 C 0.000000 7 O 1.411317 0.000000 8 O 1.221692 2.236565 0.000000 9 O 3.410526 2.236599 4.441568 0.000000 10 C 4.183596 4.526437 5.179890 4.517955 0.000000 11 H 5.088167 5.398037 6.120648 5.106457 1.099835 12 C 3.764118 3.690448 4.847439 3.361152 1.395869 13 H 4.451754 4.084849 5.602974 3.092516 2.173968 14 C 3.503112 3.347927 4.373780 3.488969 2.490746 15 H 3.376123 2.791389 4.237080 2.732295 3.400610 16 H 4.590838 4.400853 5.380534 4.333234 2.951292 17 C 2.934575 3.317031 3.487356 4.329130 2.895640 18 H 2.372355 2.693073 2.688505 4.134663 3.827834 19 H 3.943075 4.346092 4.292441 5.331469 3.499154 20 C 2.834368 3.700055 3.395052 4.837857 2.396421 21 H 2.965598 4.105308 3.140516 5.604668 3.398381 22 C 3.788420 4.531902 4.546442 5.164391 1.398307 23 H 4.499444 5.408330 5.138696 6.111609 2.173564 11 12 13 14 15 11 H 0.000000 12 C 2.174795 0.000000 13 H 2.518705 1.102186 0.000000 14 C 3.467743 1.488793 2.204323 0.000000 15 H 4.315861 2.155140 2.481444 1.124974 0.000000 16 H 3.785720 2.113996 2.596215 1.125707 1.801152 17 C 3.991404 2.518976 3.504763 1.524034 2.181320 18 H 4.924099 3.274055 4.143722 2.181517 2.292754 19 H 4.533009 3.280082 4.235012 2.173919 2.886627 20 C 3.397830 2.710772 3.801469 2.519546 3.312409 21 H 4.312511 3.802097 4.883619 3.509824 4.193582 22 C 2.174079 2.394733 3.398739 2.884637 3.849213 23 H 2.514272 3.397037 4.315044 3.979007 4.947683 16 17 18 19 20 16 H 0.000000 17 C 2.175258 0.000000 18 H 2.926440 1.124902 0.000000 19 H 2.272449 1.125278 1.800626 0.000000 20 C 3.241100 1.488885 2.151471 2.118122 0.000000 21 H 4.198609 2.205102 2.495472 2.578853 1.102522 22 C 3.434938 2.498310 3.391173 2.997348 1.395780 23 H 4.458533 3.475360 4.310971 3.831471 2.173548 21 22 23 21 H 0.000000 22 C 2.171819 0.000000 23 H 2.513227 1.099965 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 -0.284446 -0.700809 -1.103000 2 1 0 0.076947 -1.334492 -1.916495 3 6 0 -0.298192 0.712022 -1.096336 4 1 0 0.055763 1.365291 -1.897384 5 6 0 -1.409128 -1.151092 -0.236708 6 6 0 -1.437175 1.131188 -0.231893 7 8 0 -2.064901 -0.019428 0.291423 8 8 0 -1.927147 2.203609 0.088063 9 8 0 -1.864500 -2.237517 0.085764 10 6 0 2.308370 -0.679972 -0.671290 11 1 0 2.914204 -1.230262 -1.405989 12 6 0 1.375560 -1.344390 0.126748 13 1 0 1.221308 -2.430621 0.021285 14 6 0 0.990967 -0.760187 1.441015 15 1 0 -0.000955 -1.171815 1.776006 16 1 0 1.749927 -1.111961 2.194308 17 6 0 0.947566 0.763226 1.438242 18 1 0 -0.082944 1.118685 1.715919 19 1 0 1.642000 1.157627 2.230995 20 6 0 1.362598 1.366310 0.141778 21 1 0 1.203157 2.452909 0.044641 22 6 0 2.304371 0.718275 -0.659045 23 1 0 2.910019 1.283896 -1.382363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2182250 0.8801735 0.6746899 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 470.4098479306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999620 0.017692 0.002929 0.020958 Ang= 3.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502638751078E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001418504 0.002210434 -0.000800423 2 1 0.000137915 0.000109858 0.000254465 3 6 0.001935020 -0.001417313 -0.000504239 4 1 0.000030750 -0.000505384 0.000355419 5 6 -0.000002948 0.000323415 0.000518864 6 6 -0.000382165 -0.000168898 0.001379044 7 8 -0.001381482 0.000163447 -0.000017936 8 8 -0.001006537 -0.002729150 -0.001196385 9 8 -0.000589337 0.002018039 -0.000748495 10 6 0.000220530 0.002232972 0.000158138 11 1 0.000299695 0.000339203 -0.000060580 12 6 -0.001580646 0.000042999 -0.000028103 13 1 -0.000199088 -0.000099854 0.000162481 14 6 0.001254560 0.001428026 0.001052126 15 1 -0.000643121 0.000394062 0.000051293 16 1 0.000257713 0.000433339 -0.000313280 17 6 0.000412319 -0.001363115 0.000096236 18 1 0.000175617 -0.000184479 -0.000935572 19 1 0.000126027 -0.000310964 -0.000420931 20 6 -0.001613697 -0.000694608 0.000479947 21 1 0.000031317 -0.000166750 0.000115676 22 6 0.000753773 -0.001729243 0.000571650 23 1 0.000345282 -0.000326037 -0.000169395 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729150 RMS 0.000913175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003057083 RMS 0.000570151 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 16 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 --- -0.06878 0.00140 0.00432 0.00974 0.01784 Eigenvalues --- 0.01913 0.01958 0.02151 0.02556 0.02638 Eigenvalues --- 0.02881 0.03089 0.03603 0.03623 0.03921 Eigenvalues --- 0.04379 0.04590 0.04984 0.05166 0.05768 Eigenvalues --- 0.06445 0.06836 0.07176 0.07376 0.07988 Eigenvalues --- 0.08342 0.08688 0.08743 0.09864 0.10239 Eigenvalues --- 0.11476 0.11794 0.12721 0.13970 0.15657 Eigenvalues --- 0.15849 0.17691 0.18863 0.19392 0.25007 Eigenvalues --- 0.25342 0.26679 0.27824 0.30349 0.31315 Eigenvalues --- 0.31372 0.31472 0.31964 0.32624 0.32685 Eigenvalues --- 0.32995 0.33058 0.33399 0.33968 0.34081 Eigenvalues --- 0.34273 0.37105 0.43060 0.43855 0.47879 Eigenvalues --- 0.54804 0.96206 0.994881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 R10 D2 D10 1 0.50213 0.48125 0.25943 0.18404 -0.16880 D12 D29 D3 D4 D52 1 -0.16001 0.13710 0.13603 -0.13504 0.12961 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01227 -0.00999 -0.00020 -0.06878 2 R2 0.06472 -0.12242 -0.00041 0.00140 3 R3 -0.00266 -0.01313 -0.00100 0.00432 4 R4 -0.26286 0.50213 -0.00047 0.00974 5 R5 0.01229 -0.01043 -0.00001 0.01784 6 R6 0.00191 -0.01463 0.00023 0.01913 7 R7 -0.28423 0.48125 -0.00004 0.01958 8 R8 -0.00163 -0.01506 0.00016 0.02151 9 R9 0.00046 -0.01306 0.00012 0.02556 10 R10 0.34034 0.25943 -0.00044 0.02638 11 R11 -0.00811 -0.01842 -0.00010 0.02881 12 R12 0.00041 -0.01288 0.00006 0.03089 13 R13 -0.00277 0.00696 -0.00036 0.03603 14 R14 0.05654 -0.06143 0.00006 0.03623 15 R15 -0.03402 0.11850 -0.00020 0.03921 16 R16 0.00708 0.00247 -0.00007 0.04379 17 R17 0.02433 0.01214 -0.00035 0.04590 18 R18 0.01209 -0.00349 -0.00040 0.04984 19 R19 -0.00222 0.01148 0.00017 0.05166 20 R20 0.00788 0.02243 0.00002 0.05768 21 R21 -0.00143 0.00113 -0.00043 0.06445 22 R22 -0.00273 0.01498 0.00005 0.06836 23 R23 0.02726 0.00177 0.00013 0.07176 24 R24 0.00702 -0.00022 0.00014 0.07376 25 R25 0.05706 -0.06048 -0.00033 0.07988 26 R26 -0.00279 0.00866 0.00017 0.08342 27 A1 -0.05614 0.03789 -0.00074 0.08688 28 A2 -0.02247 0.02723 -0.00024 0.08743 29 A3 0.12039 -0.10230 0.00022 0.09864 30 A4 -0.01405 0.01739 0.00021 0.10239 31 A5 0.00125 -0.00882 0.00017 0.11476 32 A6 0.05560 -0.04617 0.00003 0.11794 33 A7 -0.05649 0.05469 -0.00012 0.12721 34 A8 -0.00695 0.01228 0.00040 0.13970 35 A9 0.00654 -0.00840 0.00007 0.15657 36 A10 -0.02817 0.00529 0.00025 0.15849 37 A11 0.11520 -0.08841 0.00040 0.17691 38 A12 0.05414 -0.04418 -0.00002 0.18863 39 A13 0.00785 -0.00949 -0.00041 0.19392 40 A14 -0.00207 0.00646 0.00009 0.25007 41 A15 -0.05154 0.02462 0.00021 0.25342 42 A16 -0.00577 0.00342 -0.00016 0.26679 43 A17 0.05359 -0.01595 -0.00014 0.27824 44 A18 0.00757 -0.04160 0.00273 0.30349 45 A19 0.00321 -0.00461 0.00033 0.31315 46 A20 -0.00280 0.00097 -0.00050 0.31372 47 A21 -0.00039 0.00411 0.00047 0.31472 48 A22 0.01010 -0.01509 0.00050 0.31964 49 A23 -0.00606 0.01562 -0.00033 0.32624 50 A24 0.02845 -0.01953 0.00012 0.32685 51 A25 -0.01906 0.00137 -0.00044 0.32995 52 A26 0.06360 -0.05085 0.00019 0.33058 53 A27 0.02141 -0.05152 -0.00119 0.33399 54 A28 0.08472 -0.03327 -0.00032 0.33968 55 A29 -0.01548 0.03328 -0.00004 0.34081 56 A30 -0.05007 0.02588 0.00009 0.34273 57 A31 -0.00427 -0.00289 0.00039 0.37105 58 A32 -0.00221 -0.00754 -0.00027 0.43060 59 A33 0.00987 -0.00618 0.00086 0.43855 60 A34 -0.02657 0.02343 -0.00085 0.47879 61 A35 -0.00501 -0.00428 -0.00480 0.54804 62 A36 0.02302 0.01634 -0.00115 0.96206 63 A37 0.00175 -0.02457 -0.00404 0.99488 64 A38 -0.10967 0.02233 0.000001000.00000 65 A39 0.00581 0.01968 0.000001000.00000 66 A40 0.00016 -0.02143 0.000001000.00000 67 A41 -0.01215 0.00612 0.000001000.00000 68 A42 0.00477 -0.00650 0.000001000.00000 69 A43 -0.00270 0.02015 0.000001000.00000 70 A44 0.00519 -0.02030 0.000001000.00000 71 A45 0.06049 -0.03236 0.000001000.00000 72 A46 0.02563 -0.06379 0.000001000.00000 73 A47 0.07402 -0.03451 0.000001000.00000 74 A48 -0.00185 0.03236 0.000001000.00000 75 A49 -0.04606 0.02378 0.000001000.00000 76 A50 -0.01513 -0.00561 0.000001000.00000 77 A51 -0.01877 0.01722 0.000001000.00000 78 A52 0.02816 -0.02734 0.000001000.00000 79 A53 -0.00615 0.00728 0.000001000.00000 80 D1 0.00117 0.03782 0.000001000.00000 81 D2 -0.19091 0.18404 0.000001000.00000 82 D3 -0.13026 0.13603 0.000001000.00000 83 D4 0.19181 -0.13504 0.000001000.00000 84 D5 -0.00027 0.01119 0.000001000.00000 85 D6 0.06037 -0.03683 0.000001000.00000 86 D7 0.13458 -0.08672 0.000001000.00000 87 D8 -0.05750 0.05950 0.000001000.00000 88 D9 0.00314 0.01148 0.000001000.00000 89 D10 0.19290 -0.16880 0.000001000.00000 90 D11 0.19430 -0.12629 0.000001000.00000 91 D12 0.15361 -0.16001 0.000001000.00000 92 D13 0.00289 -0.00333 0.000001000.00000 93 D14 0.00428 0.03917 0.000001000.00000 94 D15 -0.03640 0.00546 0.000001000.00000 95 D16 0.02195 -0.02592 0.000001000.00000 96 D17 0.02334 0.01658 0.000001000.00000 97 D18 -0.00859 -0.02711 0.000001000.00000 98 D19 -0.00736 -0.04474 0.000001000.00000 99 D20 -0.03038 -0.01856 0.000001000.00000 100 D21 0.00348 -0.02491 0.000001000.00000 101 D22 0.00471 -0.04254 0.000001000.00000 102 D23 -0.01831 -0.01636 0.000001000.00000 103 D24 -0.00395 -0.02268 0.000001000.00000 104 D25 -0.00272 -0.04031 0.000001000.00000 105 D26 -0.02574 -0.01413 0.000001000.00000 106 D27 -0.00239 -0.01552 0.000001000.00000 107 D28 -0.00419 -0.04689 0.000001000.00000 108 D29 -0.19101 0.13710 0.000001000.00000 109 D30 -0.19282 0.10572 0.000001000.00000 110 D31 -0.02879 0.00735 0.000001000.00000 111 D32 -0.03059 -0.02402 0.000001000.00000 112 D33 0.00971 -0.01919 0.000001000.00000 113 D34 -0.00960 -0.02864 0.000001000.00000 114 D35 -0.01183 -0.00743 0.000001000.00000 115 D36 0.02426 -0.04173 0.000001000.00000 116 D37 0.00496 -0.05119 0.000001000.00000 117 D38 0.00273 -0.02997 0.000001000.00000 118 D39 0.02577 -0.02602 0.000001000.00000 119 D40 0.00647 -0.03548 0.000001000.00000 120 D41 0.00423 -0.01426 0.000001000.00000 121 D42 -0.00404 -0.00689 0.000001000.00000 122 D43 -0.00514 -0.04057 0.000001000.00000 123 D44 -0.04029 0.01386 0.000001000.00000 124 D45 0.05130 0.00112 0.000001000.00000 125 D46 0.04043 0.01170 0.000001000.00000 126 D47 0.04802 0.00607 0.000001000.00000 127 D48 0.00389 0.01395 0.000001000.00000 128 D49 0.00527 0.03869 0.000001000.00000 129 D50 -0.05688 0.06570 0.000001000.00000 130 D51 0.00446 -0.02039 0.000001000.00000 131 D52 -0.18363 0.12961 0.000001000.00000 132 D53 -0.03203 0.04698 0.000001000.00000 133 D54 0.02930 -0.03912 0.000001000.00000 134 D55 -0.15878 0.11089 0.000001000.00000 135 D56 0.00582 -0.04022 0.000001000.00000 136 D57 -0.01431 -0.02276 0.000001000.00000 137 D58 -0.01548 -0.02510 0.000001000.00000 138 D59 -0.03560 -0.00764 0.000001000.00000 139 D60 0.08041 0.02101 0.000001000.00000 140 D61 0.07881 0.00864 0.000001000.00000 141 D62 0.07140 -0.01193 0.000001000.00000 142 D63 0.19231 -0.05175 0.000001000.00000 143 D64 0.19071 -0.06412 0.000001000.00000 144 D65 0.18330 -0.08469 0.000001000.00000 145 D66 0.01088 0.09953 0.000001000.00000 146 D67 0.00928 0.08716 0.000001000.00000 147 D68 0.00187 0.06659 0.000001000.00000 148 D69 0.00707 -0.06313 0.000001000.00000 149 D70 -0.00069 -0.04969 0.000001000.00000 150 D71 -0.01208 -0.02669 0.000001000.00000 151 D72 -0.05335 0.03855 0.000001000.00000 152 D73 -0.04417 0.02954 0.000001000.00000 153 D74 -0.04542 -0.00736 0.000001000.00000 154 D75 -0.04872 0.01875 0.000001000.00000 155 D76 -0.03954 0.00974 0.000001000.00000 156 D77 -0.04079 -0.02716 0.000001000.00000 157 D78 -0.05689 0.02880 0.000001000.00000 158 D79 -0.04772 0.01979 0.000001000.00000 159 D80 -0.04897 -0.01710 0.000001000.00000 160 D81 -0.00376 0.03230 0.000001000.00000 161 D82 0.05756 -0.04903 0.000001000.00000 162 D83 -0.11637 0.08676 0.000001000.00000 163 D84 -0.00047 -0.01337 0.000001000.00000 164 D85 0.06084 -0.09469 0.000001000.00000 165 D86 -0.11308 0.04109 0.000001000.00000 166 D87 -0.00758 -0.00494 0.000001000.00000 167 D88 0.05374 -0.08627 0.000001000.00000 168 D89 -0.12018 0.04951 0.000001000.00000 169 D90 0.04857 -0.01843 0.000001000.00000 170 D91 0.07229 -0.03952 0.000001000.00000 171 D92 0.15557 -0.07277 0.000001000.00000 172 D93 0.17929 -0.09386 0.000001000.00000 173 D94 -0.02369 0.07793 0.000001000.00000 174 D95 0.00003 0.05683 0.000001000.00000 RFO step: Lambda0=5.995365528D-07 Lambda=-4.60130593D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02051310 RMS(Int)= 0.00035293 Iteration 2 RMS(Cart)= 0.00038400 RMS(Int)= 0.00009602 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06485 -0.00013 0.00000 -0.00074 -0.00074 2.06412 R2 2.67002 -0.00288 0.00000 -0.01049 -0.01049 2.65953 R3 2.81444 -0.00131 0.00000 -0.00629 -0.00634 2.80810 R4 4.08902 -0.00052 0.00000 0.01133 0.01141 4.10043 R5 2.06467 -0.00026 0.00000 -0.00111 -0.00111 2.06355 R6 2.81578 -0.00216 0.00000 -0.00929 -0.00930 2.80648 R7 4.10521 -0.00015 0.00000 -0.00236 -0.00243 4.10278 R8 2.66553 -0.00177 0.00000 -0.00559 -0.00563 2.65991 R9 2.30800 -0.00215 0.00000 -0.00315 -0.00315 2.30484 R10 4.64211 0.00000 0.00000 -0.05530 -0.05532 4.58679 R11 2.66700 -0.00189 0.00000 -0.00779 -0.00786 2.65914 R12 2.30866 -0.00306 0.00000 -0.00443 -0.00443 2.30423 R13 2.07839 -0.00043 0.00000 -0.00104 -0.00104 2.07735 R14 2.63781 -0.00068 0.00000 -0.00056 -0.00058 2.63723 R15 2.64242 -0.00263 0.00000 -0.00595 -0.00594 2.63647 R16 2.08283 0.00012 0.00000 0.00125 0.00125 2.08408 R17 2.81341 0.00065 0.00000 0.00541 0.00540 2.81881 R18 2.12589 -0.00072 0.00000 -0.00214 -0.00204 2.12385 R19 2.12728 0.00020 0.00000 0.00106 0.00106 2.12834 R20 2.88001 -0.00224 0.00000 -0.00736 -0.00729 2.87271 R21 2.12576 -0.00049 0.00000 -0.00225 -0.00225 2.12351 R22 2.12647 0.00030 0.00000 0.00253 0.00253 2.12900 R23 2.81358 0.00068 0.00000 0.00533 0.00539 2.81897 R24 2.08346 -0.00014 0.00000 -0.00036 -0.00036 2.08310 R25 2.63764 -0.00111 0.00000 -0.00174 -0.00171 2.63594 R26 2.07863 -0.00045 0.00000 -0.00129 -0.00129 2.07735 A1 2.19769 -0.00007 0.00000 0.00057 0.00059 2.19828 A2 2.10305 0.00005 0.00000 0.00188 0.00197 2.10502 A3 1.56769 -0.00013 0.00000 -0.00963 -0.00965 1.55804 A4 1.86735 -0.00004 0.00000 -0.00057 -0.00068 1.86668 A5 1.87779 0.00014 0.00000 -0.00442 -0.00443 1.87336 A6 1.73031 0.00015 0.00000 0.01232 0.01232 1.74262 A7 2.20343 -0.00020 0.00000 -0.00252 -0.00248 2.20095 A8 1.86656 0.00001 0.00000 0.00066 0.00067 1.86722 A9 1.87173 -0.00005 0.00000 0.00510 0.00502 1.87675 A10 2.09993 0.00008 0.00000 -0.00046 -0.00050 2.09943 A11 1.56090 0.00010 0.00000 0.00531 0.00537 1.56627 A12 1.74062 0.00017 0.00000 -0.00685 -0.00688 1.73375 A13 1.90318 0.00014 0.00000 0.00102 0.00100 1.90418 A14 2.35191 0.00016 0.00000 0.00099 0.00099 2.35290 A15 1.61705 0.00014 0.00000 -0.00834 -0.00851 1.60854 A16 2.02803 -0.00030 0.00000 -0.00188 -0.00193 2.02610 A17 1.53729 0.00010 0.00000 -0.00267 -0.00263 1.53466 A18 1.56069 -0.00026 0.00000 0.00007 0.00019 1.56088 A19 1.90261 0.00051 0.00000 0.00239 0.00220 1.90481 A20 2.35385 -0.00012 0.00000 -0.00050 -0.00068 2.35316 A21 2.02658 -0.00039 0.00000 -0.00132 -0.00150 2.02508 A22 1.88439 -0.00063 0.00000 -0.00261 -0.00265 1.88174 A23 2.10815 0.00014 0.00000 0.00069 0.00075 2.10890 A24 2.10336 -0.00015 0.00000 -0.00216 -0.00210 2.10126 A25 2.05901 0.00000 0.00000 0.00119 0.00107 2.06008 A26 1.61699 -0.00004 0.00000 0.00202 0.00210 1.61909 A27 1.70255 -0.00001 0.00000 -0.00467 -0.00464 1.69792 A28 1.75871 -0.00007 0.00000 -0.01432 -0.01442 1.74429 A29 2.10356 0.00005 0.00000 0.00057 0.00057 2.10413 A30 2.08351 -0.00004 0.00000 0.00639 0.00627 2.08978 A31 2.02087 0.00004 0.00000 -0.00008 -0.00012 2.02076 A32 1.92523 0.00001 0.00000 -0.00041 -0.00043 1.92481 A33 1.86915 0.00016 0.00000 0.00647 0.00668 1.87583 A34 1.98012 0.00005 0.00000 0.00136 0.00089 1.98102 A35 1.85549 0.00018 0.00000 -0.00205 -0.00219 1.85330 A36 1.91897 -0.00002 0.00000 0.00274 0.00313 1.92210 A37 1.91005 -0.00038 0.00000 -0.00842 -0.00838 1.90166 A38 1.83214 -0.00010 0.00000 0.03020 0.03030 1.86244 A39 1.91931 -0.00005 0.00000 0.00034 0.00048 1.91979 A40 1.90868 -0.00014 0.00000 -0.00749 -0.00737 1.90131 A41 1.98072 -0.00044 0.00000 -0.00077 -0.00126 1.97946 A42 1.85530 -0.00021 0.00000 0.00092 0.00084 1.85615 A43 1.92017 0.00039 0.00000 0.00808 0.00825 1.92842 A44 1.87492 0.00047 0.00000 -0.00116 -0.00107 1.87385 A45 1.73267 0.00017 0.00000 0.01414 0.01404 1.74671 A46 1.70728 0.00005 0.00000 -0.01371 -0.01374 1.69354 A47 1.61982 -0.00015 0.00000 -0.00294 -0.00281 1.61701 A48 2.02152 -0.00013 0.00000 0.00419 0.00438 2.02589 A49 2.09395 0.00013 0.00000 -0.00497 -0.00510 2.08885 A50 2.09972 -0.00002 0.00000 0.00174 0.00169 2.10141 A51 2.06146 0.00032 0.00000 -0.00034 -0.00040 2.06106 A52 2.10234 -0.00031 0.00000 -0.00097 -0.00093 2.10141 A53 2.10604 0.00000 0.00000 0.00199 0.00201 2.10806 D1 -0.00819 0.00001 0.00000 0.02278 0.02278 0.01459 D2 2.63368 -0.00016 0.00000 0.01810 0.01813 2.65181 D3 -1.79537 0.00001 0.00000 0.01276 0.01272 -1.78265 D4 -2.64768 0.00012 0.00000 0.01848 0.01844 -2.62924 D5 -0.00581 -0.00006 0.00000 0.01380 0.01379 0.00798 D6 1.84833 0.00012 0.00000 0.00846 0.00838 1.85671 D7 1.79018 -0.00009 0.00000 0.00665 0.00667 1.79685 D8 -1.85114 -0.00026 0.00000 0.00197 0.00202 -1.84912 D9 0.00300 -0.00009 0.00000 -0.00337 -0.00339 -0.00039 D10 -2.68819 0.00019 0.00000 -0.00286 -0.00287 -2.69106 D11 0.44124 0.00024 0.00000 0.01090 0.01093 0.45218 D12 2.04370 0.00003 0.00000 0.00280 0.00281 2.04651 D13 -0.01598 0.00005 0.00000 0.00077 0.00077 -0.01521 D14 3.11346 0.00010 0.00000 0.01452 0.01457 3.12803 D15 -1.56727 -0.00011 0.00000 0.00642 0.00645 -1.56082 D16 1.93298 0.00024 0.00000 0.00064 0.00061 1.93358 D17 -1.22077 0.00029 0.00000 0.01440 0.01442 -1.20636 D18 1.19085 0.00013 0.00000 0.00035 0.00042 1.19126 D19 -0.92567 0.00009 0.00000 0.00003 0.00009 -0.92558 D20 -2.98792 0.00007 0.00000 0.00506 0.00502 -2.98290 D21 -1.04161 0.00022 0.00000 0.00465 0.00460 -1.03701 D22 3.12506 0.00019 0.00000 0.00433 0.00427 3.12933 D23 1.06282 0.00017 0.00000 0.00936 0.00920 1.07201 D24 -2.98228 0.00016 0.00000 0.00162 0.00171 -2.98057 D25 1.18439 0.00012 0.00000 0.00130 0.00138 1.18577 D26 -0.87786 0.00011 0.00000 0.00633 0.00631 -0.87155 D27 0.02578 0.00005 0.00000 -0.02405 -0.02407 0.00171 D28 -3.09604 -0.00025 0.00000 -0.06212 -0.06217 3.12497 D29 2.70321 -0.00020 0.00000 -0.02913 -0.02910 2.67411 D30 -0.41860 -0.00050 0.00000 -0.06720 -0.06720 -0.48581 D31 -1.92042 0.00003 0.00000 -0.02709 -0.02702 -1.94743 D32 1.24095 -0.00027 0.00000 -0.06517 -0.06512 1.17583 D33 -1.07792 -0.00020 0.00000 0.00753 0.00771 -1.07021 D34 -3.13569 -0.00011 0.00000 0.00328 0.00341 -3.13229 D35 1.03372 -0.00007 0.00000 0.00399 0.00404 1.03776 D36 2.97074 -0.00001 0.00000 0.00701 0.00708 2.97783 D37 0.91297 0.00007 0.00000 0.00276 0.00278 0.91576 D38 -1.20080 0.00011 0.00000 0.00346 0.00342 -1.19739 D39 0.86421 -0.00013 0.00000 0.00707 0.00719 0.87140 D40 -1.19357 -0.00005 0.00000 0.00282 0.00289 -1.19067 D41 2.97584 0.00000 0.00000 0.00353 0.00352 2.97937 D42 0.03215 -0.00003 0.00000 -0.01595 -0.01592 0.01624 D43 -3.09982 -0.00007 0.00000 -0.02686 -0.02684 -3.12666 D44 1.64033 0.00015 0.00000 -0.02571 -0.02586 1.61448 D45 0.08383 0.00002 0.00000 -0.01406 -0.01415 0.06968 D46 -1.81828 -0.00012 0.00000 -0.01514 -0.01525 -1.83353 D47 2.43619 0.00018 0.00000 -0.01333 -0.01338 2.42281 D48 -0.03578 -0.00001 0.00000 0.02457 0.02454 -0.01124 D49 3.09020 0.00023 0.00000 0.05462 0.05461 -3.13837 D50 -1.76798 -0.00005 0.00000 -0.00473 -0.00480 -1.77278 D51 -0.01626 -0.00008 0.00000 -0.00888 -0.00887 -0.02513 D52 2.70139 0.00007 0.00000 0.00953 0.00959 2.71098 D53 1.20412 -0.00010 0.00000 -0.00676 -0.00679 1.19733 D54 2.95584 -0.00013 0.00000 -0.01091 -0.01086 2.94498 D55 -0.60969 0.00001 0.00000 0.00750 0.00760 -0.60210 D56 2.96446 0.00009 0.00000 0.00771 0.00772 2.97218 D57 -0.00352 -0.00002 0.00000 0.00308 0.00306 -0.00046 D58 -0.00812 0.00011 0.00000 0.00945 0.00941 0.00129 D59 -2.97611 0.00000 0.00000 0.00482 0.00476 -2.97135 D60 1.04401 -0.00013 0.00000 -0.03406 -0.03391 1.01010 D61 3.05612 0.00018 0.00000 -0.03311 -0.03302 3.02310 D62 -1.11768 -0.00015 0.00000 -0.03836 -0.03837 -1.15604 D63 2.77650 -0.00023 0.00000 -0.03847 -0.03841 2.73809 D64 -1.49458 0.00008 0.00000 -0.03752 -0.03752 -1.53209 D65 0.61481 -0.00025 0.00000 -0.04277 -0.04287 0.57195 D66 -0.76956 -0.00009 0.00000 -0.02085 -0.02074 -0.79030 D67 1.24255 0.00022 0.00000 -0.01989 -0.01984 1.22270 D68 -2.93125 -0.00011 0.00000 -0.02515 -0.02519 -2.95644 D69 -0.75216 0.00014 0.00000 0.01398 0.01429 -0.73787 D70 -2.77284 -0.00015 0.00000 0.00769 0.00784 -2.76501 D71 1.44448 0.00020 0.00000 0.01741 0.01739 1.46187 D72 2.10989 0.00040 0.00000 0.06636 0.06630 2.17619 D73 -2.14221 0.00004 0.00000 0.06332 0.06333 -2.07888 D74 -0.04926 0.00025 0.00000 0.05607 0.05602 0.00676 D75 -0.05520 0.00037 0.00000 0.06378 0.06378 0.00858 D76 1.97587 0.00001 0.00000 0.06075 0.06082 2.03670 D77 -2.21436 0.00022 0.00000 0.05350 0.05351 -2.16085 D78 -2.08711 0.00038 0.00000 0.06958 0.06950 -2.01760 D79 -0.05603 0.00002 0.00000 0.06654 0.06654 0.01051 D80 2.03692 0.00023 0.00000 0.05929 0.05923 2.09615 D81 1.18276 -0.00017 0.00000 -0.03827 -0.03824 1.14452 D82 2.98789 -0.00006 0.00000 -0.04521 -0.04519 2.94270 D83 -0.54013 -0.00013 0.00000 -0.04214 -0.04210 -0.58223 D84 -0.97592 -0.00008 0.00000 -0.04433 -0.04430 -1.02022 D85 0.82921 0.00003 0.00000 -0.05127 -0.05124 0.77796 D86 -2.69881 -0.00004 0.00000 -0.04820 -0.04816 -2.74697 D87 -2.98838 -0.00030 0.00000 -0.04898 -0.04901 -3.03740 D88 -1.18326 -0.00019 0.00000 -0.05592 -0.05596 -1.23922 D89 1.57192 -0.00026 0.00000 -0.05285 -0.05288 1.51904 D90 -1.19043 -0.00002 0.00000 -0.00635 -0.00638 -1.19681 D91 1.77717 0.00005 0.00000 -0.00202 -0.00201 1.77516 D92 0.59663 0.00011 0.00000 0.00752 0.00740 0.60403 D93 -2.71896 0.00019 0.00000 0.01185 0.01177 -2.70719 D94 -2.94878 0.00002 0.00000 0.01118 0.01112 -2.93766 D95 0.01881 0.00009 0.00000 0.01551 0.01549 0.03431 Item Value Threshold Converged? Maximum Force 0.003057 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.103878 0.001800 NO RMS Displacement 0.020504 0.001200 NO Predicted change in Energy=-2.515170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058821 -0.762183 2.745735 2 1 0 -0.916236 -1.416470 2.918447 3 6 0 -0.077705 0.645008 2.757208 4 1 0 -0.947764 1.275292 2.952587 5 6 0 1.306867 -1.180536 3.155633 6 6 0 1.278592 1.093765 3.163007 7 8 0 2.089997 -0.033959 3.386495 8 8 0 1.814362 2.177890 3.319309 9 8 0 1.863217 -2.252811 3.323850 10 6 0 -1.238360 -0.748401 0.388469 11 1 0 -2.177412 -1.316059 0.322355 12 6 0 -0.032084 -1.391525 0.669327 13 1 0 -0.005779 -2.478644 0.853053 14 6 0 1.253997 -0.776439 0.230371 15 1 0 2.102632 -1.154734 0.862706 16 1 0 1.459664 -1.134078 -0.817617 17 6 0 1.232889 0.743568 0.238248 18 1 0 2.076808 1.136326 0.867748 19 1 0 1.417474 1.117215 -0.808454 20 6 0 -0.067615 1.316006 0.692427 21 1 0 -0.073807 2.398183 0.902162 22 6 0 -1.256233 0.646587 0.401317 23 1 0 -2.209428 1.191267 0.345017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092283 0.000000 3 C 1.407364 2.231328 0.000000 4 H 2.232557 2.692164 1.091986 0.000000 5 C 1.485981 2.248135 2.325595 3.340012 0.000000 6 C 2.325367 3.343406 1.485125 2.243633 2.274489 7 O 2.357606 3.341833 2.357102 3.336226 1.407561 8 O 3.532963 4.531697 2.499120 2.928909 3.400494 9 O 2.500085 2.930730 3.533499 4.526253 1.219671 10 C 2.635944 2.636450 2.983225 3.279402 3.784457 11 H 3.266186 2.887964 3.766041 3.891691 4.492887 12 C 2.169851 2.416793 2.916984 3.628175 2.831788 13 H 2.555640 2.494594 3.658987 4.403114 2.951271 14 C 2.837384 3.513589 3.190431 4.058055 2.953514 15 H 2.893402 3.661713 3.403245 4.424652 2.427225 16 H 3.891218 4.436533 4.278788 5.080867 3.976459 17 C 3.197389 4.058075 2.841221 3.522161 3.495538 18 H 3.419369 4.436265 2.907470 3.676126 3.345904 19 H 4.282971 5.074993 3.895188 4.445758 4.583217 20 C 2.921476 3.625156 2.171098 2.425829 3.766870 21 H 3.658811 4.396212 2.552418 2.495782 4.448778 22 C 2.985752 3.272269 2.634227 2.645638 4.182596 23 H 3.768888 3.885252 3.265166 2.897979 5.088157 6 7 8 9 10 6 C 0.000000 7 O 1.407156 0.000000 8 O 1.219346 2.229969 0.000000 9 O 3.401063 2.231291 4.430973 0.000000 10 C 4.174528 4.536138 5.145105 4.527636 0.000000 11 H 5.081390 5.407728 6.092920 5.119879 1.099284 12 C 3.756725 3.705296 4.813781 3.373496 1.395561 13 H 4.443828 4.097206 5.574822 3.106282 2.174588 14 C 3.478308 3.348327 4.310871 3.481441 2.497524 15 H 3.320568 2.761486 4.150226 2.705609 3.398858 16 H 4.565243 4.391144 5.311224 4.308848 2.980389 17 C 2.946005 3.354198 3.447946 4.347015 2.890607 18 H 2.430468 2.777378 2.676544 4.190979 3.843467 19 H 3.973958 4.401714 4.280301 5.350859 3.459277 20 C 2.822309 3.706170 3.344427 4.836213 2.392658 21 H 2.939713 4.095031 3.075111 5.590026 3.394268 22 C 3.775213 4.535602 4.504233 5.165140 1.395161 23 H 4.485182 5.407109 5.100071 6.109137 2.169602 11 12 13 14 15 11 H 0.000000 12 C 2.174515 0.000000 13 H 2.519769 1.102849 0.000000 14 C 3.474798 1.491649 2.207322 0.000000 15 H 4.317034 2.156497 2.489625 1.123893 0.000000 16 H 3.815884 2.121932 2.597407 1.126270 1.799256 17 C 3.984883 2.518851 3.506414 1.520174 2.179438 18 H 4.940651 3.298003 4.171977 2.177599 2.291210 19 H 4.485840 3.252511 4.209092 2.166058 2.902407 20 C 3.393518 2.707863 3.798552 2.517634 3.292950 21 H 4.307775 3.797083 4.877549 3.506080 4.166733 22 C 2.169512 2.392544 3.396287 2.890585 3.839220 23 H 2.507633 3.393643 4.310733 3.985012 4.936151 16 17 18 19 20 16 H 0.000000 17 C 2.166064 0.000000 18 H 2.894142 1.123712 0.000000 19 H 2.251706 1.126618 1.801316 0.000000 20 C 3.258178 1.491735 2.159067 2.120766 0.000000 21 H 4.217350 2.210427 2.493715 2.605956 1.102331 22 C 3.468813 2.496343 3.400965 2.972162 1.394877 23 H 4.496796 3.472950 4.318343 3.806625 2.173388 21 22 23 21 H 0.000000 22 C 2.171881 0.000000 23 H 2.515539 1.099285 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 -0.301304 -0.711606 -1.095686 2 1 0 0.058950 -1.362666 -1.895324 3 6 0 -0.288157 0.695652 -1.106865 4 1 0 0.071540 1.329353 -1.920175 5 6 0 -1.440349 -1.127459 -0.236743 6 6 0 -1.411398 1.146825 -0.246417 7 8 0 -2.079003 0.020420 0.268949 8 8 0 -1.844595 2.231804 0.102822 9 8 0 -1.912606 -2.198646 0.105497 10 6 0 2.298414 -0.722045 -0.660305 11 1 0 2.900437 -1.288992 -1.384575 12 6 0 1.355740 -1.363839 0.144093 13 1 0 1.183059 -2.448905 0.048760 14 6 0 0.957801 -0.755555 1.446650 15 1 0 -0.056090 -1.128126 1.757059 16 1 0 1.680610 -1.125032 2.227366 17 6 0 0.976070 0.764477 1.436662 18 1 0 -0.026562 1.162886 1.750869 19 1 0 1.716127 1.126285 2.205217 20 6 0 1.379735 1.343833 0.122632 21 1 0 1.222592 2.428264 0.002428 22 6 0 2.309757 0.673024 -0.671570 23 1 0 2.921109 1.218477 -1.404480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213436 0.8818360 0.6772205 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 470.7640422551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.004214 -0.000127 0.009968 Ang= 1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503107871526E-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 -0.002300353 -0.002397315 -0.000713566 2 1 -0.000122456 -0.000322624 0.000480389 3 6 -0.002122645 0.002476691 -0.000368945 4 1 -0.000651041 0.000202397 -0.000216249 5 6 0.000157629 -0.001632798 -0.000642142 6 6 0.000691878 0.001226040 -0.001388622 7 8 0.002317166 -0.000489248 0.001013771 8 8 0.001223446 0.003350721 0.001237042 9 8 0.001019749 -0.002282450 0.000443263 10 6 0.001349766 -0.001924046 0.000150691 11 1 0.000005948 -0.000230221 -0.000038726 12 6 0.000650330 -0.000035709 -0.000649938 13 1 -0.000131695 0.000437258 -0.000301898 14 6 -0.001256678 -0.001693987 0.000231660 15 1 -0.000183981 -0.000047985 0.000325058 16 1 -0.000315528 -0.000442836 0.000100844 17 6 -0.001571772 0.001365046 0.000175321 18 1 -0.000332743 0.000372785 0.000291371 19 1 -0.000160275 0.000460778 0.000381490 20 6 0.000954381 -0.000027202 0.000000530 21 1 0.000360964 -0.000038811 -0.000512366 22 6 0.000525381 0.001494650 -0.000029706 23 1 -0.000107471 0.000178868 0.000030729 ------------------------------------------------------------------- Cartesian Forces: Max 0.003350721 RMS 0.001064422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003704519 RMS 0.000732345 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 15 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 --- -0.06676 0.00033 0.00284 0.01055 0.01766 Eigenvalues --- 0.01899 0.01954 0.02147 0.02526 0.02672 Eigenvalues --- 0.02877 0.03063 0.03575 0.03630 0.03931 Eigenvalues --- 0.04346 0.04580 0.04975 0.05177 0.05767 Eigenvalues --- 0.06452 0.06836 0.07196 0.07404 0.07982 Eigenvalues --- 0.08315 0.08704 0.08731 0.09869 0.10230 Eigenvalues --- 0.11471 0.11814 0.12779 0.13991 0.15663 Eigenvalues --- 0.15853 0.17671 0.18885 0.19419 0.25007 Eigenvalues --- 0.25379 0.26701 0.27822 0.30549 0.31315 Eigenvalues --- 0.31374 0.31466 0.31921 0.32624 0.32685 Eigenvalues --- 0.33002 0.33059 0.33408 0.33977 0.34081 Eigenvalues --- 0.34269 0.37102 0.43043 0.43910 0.47918 Eigenvalues --- 0.54943 0.96219 0.996551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 R10 D2 D12 1 0.49869 0.48319 0.26791 0.17829 -0.17123 D10 D4 D29 D52 D3 1 -0.16113 -0.14111 0.14056 0.12841 0.12407 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01205 -0.01006 -0.00070 -0.06676 2 R2 0.06467 -0.12250 0.00021 0.00033 3 R3 -0.00188 -0.01366 -0.00013 0.00284 4 R4 -0.25755 0.49869 0.00052 0.01055 5 R5 0.01210 -0.01084 0.00021 0.01766 6 R6 0.00267 -0.01656 0.00011 0.01899 7 R7 -0.27774 0.48319 0.00001 0.01954 8 R8 -0.00108 -0.01571 -0.00007 0.02147 9 R9 0.00080 -0.01323 -0.00024 0.02526 10 R10 0.35254 0.26791 0.00063 0.02672 11 R11 -0.00722 -0.01885 -0.00025 0.02877 12 R12 0.00088 -0.01320 0.00000 0.03063 13 R13 -0.00260 0.00677 0.00011 0.03575 14 R14 0.05621 -0.06065 0.00024 0.03630 15 R15 -0.03312 0.11597 0.00022 0.03931 16 R16 0.00680 0.00242 0.00010 0.04346 17 R17 0.02358 0.01274 0.00009 0.04580 18 R18 0.01163 -0.00362 -0.00020 0.04975 19 R19 -0.00224 0.01112 0.00014 0.05177 20 R20 0.00862 0.02018 -0.00019 0.05767 21 R21 -0.00116 0.00074 0.00036 0.06452 22 R22 -0.00291 0.01472 0.00061 0.06836 23 R23 0.02561 0.00244 -0.00020 0.07196 24 R24 0.00690 -0.00031 -0.00029 0.07404 25 R25 0.05592 -0.05963 0.00025 0.07982 26 R26 -0.00260 0.00850 0.00032 0.08315 27 A1 -0.05454 0.03678 0.00103 0.08704 28 A2 -0.02284 0.02648 0.00014 0.08731 29 A3 0.12029 -0.10450 -0.00027 0.09869 30 A4 -0.01371 0.01673 0.00022 0.10230 31 A5 0.00135 -0.00800 -0.00043 0.11471 32 A6 0.05340 -0.04035 0.00047 0.11814 33 A7 -0.05624 0.05607 0.00035 0.12779 34 A8 -0.00710 0.01267 0.00028 0.13991 35 A9 0.00573 -0.00970 0.00002 0.15663 36 A10 -0.02801 0.00637 -0.00025 0.15853 37 A11 0.11420 -0.08693 -0.00008 0.17671 38 A12 0.05400 -0.04935 0.00009 0.18885 39 A13 0.00764 -0.00922 0.00028 0.19419 40 A14 -0.00222 0.00591 -0.00003 0.25007 41 A15 -0.04758 0.02256 0.00003 0.25379 42 A16 -0.00543 0.00326 0.00021 0.26701 43 A17 0.05249 0.00243 -0.00023 0.27822 44 A18 0.00580 -0.05417 -0.00407 0.30549 45 A19 0.00319 -0.00452 -0.00016 0.31315 46 A20 -0.00277 0.00088 0.00039 0.31374 47 A21 -0.00039 0.00326 -0.00002 0.31466 48 A22 0.01002 -0.01552 -0.00128 0.31921 49 A23 -0.00623 0.01588 0.00024 0.32624 50 A24 0.02794 -0.01937 -0.00020 0.32685 51 A25 -0.01854 0.00090 0.00105 0.33002 52 A26 0.06210 -0.04830 0.00035 0.33059 53 A27 0.01972 -0.05233 0.00143 0.33408 54 A28 0.08689 -0.03244 0.00024 0.33977 55 A29 -0.01463 0.03262 0.00004 0.34081 56 A30 -0.04892 0.02421 -0.00032 0.34269 57 A31 -0.00278 -0.00414 -0.00063 0.37102 58 A32 -0.00245 -0.00680 0.00056 0.43043 59 A33 0.00850 -0.00588 -0.00284 0.43910 60 A34 -0.02539 0.02272 0.00359 0.47918 61 A35 -0.00456 -0.00489 0.00431 0.54943 62 A36 0.02243 0.01653 0.00136 0.96219 63 A37 0.00241 -0.02452 0.00498 0.99655 64 A38 -0.11581 0.01924 0.000001000.00000 65 A39 0.00565 0.01859 0.000001000.00000 66 A40 0.00089 -0.02186 0.000001000.00000 67 A41 -0.01165 0.00679 0.000001000.00000 68 A42 0.00455 -0.00647 0.000001000.00000 69 A43 -0.00323 0.02027 0.000001000.00000 70 A44 0.00485 -0.02004 0.000001000.00000 71 A45 0.05953 -0.02995 0.000001000.00000 72 A46 0.02509 -0.06534 0.000001000.00000 73 A47 0.07376 -0.03839 0.000001000.00000 74 A48 -0.00205 0.03243 0.000001000.00000 75 A49 -0.04573 0.02527 0.000001000.00000 76 A50 -0.01403 -0.00641 0.000001000.00000 77 A51 -0.01914 0.01760 0.000001000.00000 78 A52 0.02815 -0.02749 0.000001000.00000 79 A53 -0.00617 0.00701 0.000001000.00000 80 D1 -0.00159 0.02791 0.000001000.00000 81 D2 -0.19088 0.17829 0.000001000.00000 82 D3 -0.13073 0.12407 0.000001000.00000 83 D4 0.18771 -0.14111 0.000001000.00000 84 D5 -0.00157 0.00927 0.000001000.00000 85 D6 0.05858 -0.04494 0.000001000.00000 86 D7 0.13279 -0.09939 0.000001000.00000 87 D8 -0.05650 0.05099 0.000001000.00000 88 D9 0.00365 -0.00323 0.000001000.00000 89 D10 0.19077 -0.16113 0.000001000.00000 90 D11 0.19069 -0.11761 0.000001000.00000 91 D12 0.15142 -0.17123 0.000001000.00000 92 D13 0.00258 0.00074 0.000001000.00000 93 D14 0.00250 0.04426 0.000001000.00000 94 D15 -0.03677 -0.00937 0.000001000.00000 95 D16 0.02103 -0.01884 0.000001000.00000 96 D17 0.02094 0.02468 0.000001000.00000 97 D18 -0.00907 -0.01507 0.000001000.00000 98 D19 -0.00795 -0.03258 0.000001000.00000 99 D20 -0.03090 -0.00665 0.000001000.00000 100 D21 0.00282 -0.01250 0.000001000.00000 101 D22 0.00394 -0.03001 0.000001000.00000 102 D23 -0.01902 -0.00408 0.000001000.00000 103 D24 -0.00415 -0.01205 0.000001000.00000 104 D25 -0.00303 -0.02956 0.000001000.00000 105 D26 -0.02599 -0.00363 0.000001000.00000 106 D27 0.00005 -0.01640 0.000001000.00000 107 D28 0.00224 -0.04411 0.000001000.00000 108 D29 -0.18629 0.14056 0.000001000.00000 109 D30 -0.18410 0.11284 0.000001000.00000 110 D31 -0.02534 0.00982 0.000001000.00000 111 D32 -0.02315 -0.01790 0.000001000.00000 112 D33 0.00851 -0.00630 0.000001000.00000 113 D34 -0.01006 -0.01559 0.000001000.00000 114 D35 -0.01171 0.00590 0.000001000.00000 115 D36 0.02223 -0.02973 0.000001000.00000 116 D37 0.00367 -0.03902 0.000001000.00000 117 D38 0.00202 -0.01752 0.000001000.00000 118 D39 0.02423 -0.01527 0.000001000.00000 119 D40 0.00566 -0.02455 0.000001000.00000 120 D41 0.00401 -0.00306 0.000001000.00000 121 D42 -0.00231 -0.01134 0.000001000.00000 122 D43 -0.00224 -0.04571 0.000001000.00000 123 D44 -0.03474 0.01364 0.000001000.00000 124 D45 0.05401 0.02010 0.000001000.00000 125 D46 0.04372 0.02983 0.000001000.00000 126 D47 0.05092 0.02419 0.000001000.00000 127 D48 0.00151 0.01691 0.000001000.00000 128 D49 -0.00018 0.03879 0.000001000.00000 129 D50 -0.05368 0.06614 0.000001000.00000 130 D51 0.00495 -0.01952 0.000001000.00000 131 D52 -0.18318 0.12841 0.000001000.00000 132 D53 -0.03009 0.04719 0.000001000.00000 133 D54 0.02854 -0.03846 0.000001000.00000 134 D55 -0.15959 0.10946 0.000001000.00000 135 D56 0.00269 -0.04148 0.000001000.00000 136 D57 -0.01538 -0.02321 0.000001000.00000 137 D58 -0.01733 -0.02621 0.000001000.00000 138 D59 -0.03540 -0.00794 0.000001000.00000 139 D60 0.08426 0.02577 0.000001000.00000 140 D61 0.08231 0.01312 0.000001000.00000 141 D62 0.07540 -0.00759 0.000001000.00000 142 D63 0.19724 -0.04451 0.000001000.00000 143 D64 0.19529 -0.05716 0.000001000.00000 144 D65 0.18839 -0.07787 0.000001000.00000 145 D66 0.01577 0.10451 0.000001000.00000 146 D67 0.01381 0.09186 0.000001000.00000 147 D68 0.00691 0.07115 0.000001000.00000 148 D69 0.00243 -0.07529 0.000001000.00000 149 D70 -0.00384 -0.06222 0.000001000.00000 150 D71 -0.01581 -0.03898 0.000001000.00000 151 D72 -0.06128 0.03053 0.000001000.00000 152 D73 -0.05211 0.02063 0.000001000.00000 153 D74 -0.05281 -0.01547 0.000001000.00000 154 D75 -0.05668 0.00990 0.000001000.00000 155 D76 -0.04751 -0.00001 0.000001000.00000 156 D77 -0.04821 -0.03610 0.000001000.00000 157 D78 -0.06518 0.02063 0.000001000.00000 158 D79 -0.05602 0.01072 0.000001000.00000 159 D80 -0.05672 -0.02537 0.000001000.00000 160 D81 0.00046 0.03613 0.000001000.00000 161 D82 0.06111 -0.04582 0.000001000.00000 162 D83 -0.11042 0.09281 0.000001000.00000 163 D84 0.00418 -0.00914 0.000001000.00000 164 D85 0.06482 -0.09108 0.000001000.00000 165 D86 -0.10671 0.04755 0.000001000.00000 166 D87 -0.00228 -0.00079 0.000001000.00000 167 D88 0.05837 -0.08274 0.000001000.00000 168 D89 -0.11316 0.05589 0.000001000.00000 169 D90 0.04867 -0.01983 0.000001000.00000 170 D91 0.07027 -0.04165 0.000001000.00000 171 D92 0.15373 -0.07304 0.000001000.00000 172 D93 0.17534 -0.09486 0.000001000.00000 173 D94 -0.02309 0.08064 0.000001000.00000 174 D95 -0.00148 0.05881 0.000001000.00000 RFO step: Lambda0=7.362565311D-06 Lambda=-3.31253102D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02220506 RMS(Int)= 0.00044083 Iteration 2 RMS(Cart)= 0.00047213 RMS(Int)= 0.00015134 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00015134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06412 0.00037 0.00000 0.00030 0.00030 2.06442 R2 2.65953 0.00370 0.00000 0.00647 0.00643 2.66597 R3 2.80810 0.00219 0.00000 0.00826 0.00812 2.81622 R4 4.10043 0.00022 0.00000 0.04153 0.04153 4.14195 R5 2.06355 0.00060 0.00000 0.00222 0.00222 2.06577 R6 2.80648 0.00334 0.00000 0.01397 0.01386 2.82034 R7 4.10278 -0.00018 0.00000 0.01195 0.01184 4.11462 R8 2.65991 0.00287 0.00000 0.00747 0.00747 2.66737 R9 2.30484 0.00253 0.00000 0.00294 0.00294 2.30778 R10 4.58679 -0.00048 0.00000 -0.08656 -0.08651 4.50028 R11 2.65914 0.00323 0.00000 0.00835 0.00816 2.66730 R12 2.30423 0.00368 0.00000 0.00504 0.00504 2.30928 R13 2.07735 0.00012 0.00000 0.00032 0.00032 2.07767 R14 2.63723 -0.00111 0.00000 -0.01119 -0.01114 2.62609 R15 2.63647 0.00198 0.00000 0.00826 0.00831 2.64478 R16 2.08408 -0.00048 0.00000 -0.00259 -0.00259 2.08149 R17 2.81881 -0.00145 0.00000 -0.01125 -0.01131 2.80750 R18 2.12385 0.00032 0.00000 0.00032 0.00065 2.12450 R19 2.12834 -0.00001 0.00000 -0.00193 -0.00193 2.12641 R20 2.87271 0.00227 0.00000 0.00787 0.00798 2.88069 R21 2.12351 0.00004 0.00000 -0.00079 -0.00079 2.12272 R22 2.12900 -0.00023 0.00000 -0.00152 -0.00152 2.12748 R23 2.81897 -0.00185 0.00000 -0.01354 -0.01338 2.80559 R24 2.08310 -0.00014 0.00000 -0.00148 -0.00148 2.08163 R25 2.63594 -0.00038 0.00000 -0.00627 -0.00628 2.62966 R26 2.07735 0.00018 0.00000 0.00050 0.00050 2.07785 A1 2.19828 0.00007 0.00000 0.00615 0.00612 2.20440 A2 2.10502 -0.00021 0.00000 -0.00123 -0.00110 2.10392 A3 1.55804 0.00024 0.00000 -0.00509 -0.00500 1.55305 A4 1.86668 0.00017 0.00000 0.00099 0.00085 1.86753 A5 1.87336 -0.00018 0.00000 -0.00789 -0.00791 1.86545 A6 1.74262 -0.00018 0.00000 0.00149 0.00139 1.74402 A7 2.20095 -0.00015 0.00000 0.00005 0.00005 2.20100 A8 1.86722 0.00015 0.00000 0.00097 0.00104 1.86827 A9 1.87675 -0.00025 0.00000 0.00460 0.00452 1.88127 A10 2.09943 0.00004 0.00000 0.00089 0.00083 2.10026 A11 1.56627 0.00015 0.00000 -0.00445 -0.00430 1.56198 A12 1.73375 0.00001 0.00000 -0.00381 -0.00398 1.72977 A13 1.90418 -0.00026 0.00000 -0.00132 -0.00134 1.90285 A14 2.35290 0.00006 0.00000 0.00048 0.00056 2.35347 A15 1.60854 -0.00052 0.00000 -0.01038 -0.01089 1.59765 A16 2.02610 0.00020 0.00000 0.00084 0.00078 2.02687 A17 1.53466 0.00009 0.00000 -0.01771 -0.01753 1.51713 A18 1.56088 0.00043 0.00000 0.02525 0.02550 1.58639 A19 1.90481 -0.00086 0.00000 -0.00407 -0.00425 1.90057 A20 2.35316 0.00023 0.00000 0.00080 0.00073 2.35389 A21 2.02508 0.00063 0.00000 0.00367 0.00360 2.02868 A22 1.88174 0.00080 0.00000 0.00357 0.00359 1.88533 A23 2.10890 -0.00036 0.00000 -0.00314 -0.00311 2.10579 A24 2.10126 0.00004 0.00000 -0.00080 -0.00075 2.10051 A25 2.06008 0.00034 0.00000 0.00365 0.00360 2.06368 A26 1.61909 0.00005 0.00000 -0.00237 -0.00228 1.61681 A27 1.69792 0.00001 0.00000 0.00318 0.00333 1.70125 A28 1.74429 0.00006 0.00000 -0.01560 -0.01580 1.72849 A29 2.10413 0.00003 0.00000 0.00092 0.00092 2.10505 A30 2.08978 -0.00026 0.00000 0.00556 0.00546 2.09523 A31 2.02076 0.00018 0.00000 -0.00070 -0.00073 2.02002 A32 1.92481 0.00004 0.00000 -0.00967 -0.00974 1.91507 A33 1.87583 -0.00028 0.00000 0.00109 0.00123 1.87706 A34 1.98102 -0.00007 0.00000 0.00176 0.00119 1.98220 A35 1.85330 -0.00013 0.00000 -0.00145 -0.00169 1.85160 A36 1.92210 0.00020 0.00000 0.00019 0.00076 1.92286 A37 1.90166 0.00023 0.00000 0.00819 0.00827 1.90994 A38 1.86244 0.00040 0.00000 0.05240 0.05270 1.91514 A39 1.91979 0.00025 0.00000 0.00854 0.00877 1.92857 A40 1.90131 0.00013 0.00000 0.00395 0.00394 1.90525 A41 1.97946 0.00049 0.00000 0.00251 0.00209 1.98155 A42 1.85615 0.00007 0.00000 0.00338 0.00323 1.85938 A43 1.92842 -0.00049 0.00000 -0.00531 -0.00531 1.92312 A44 1.87385 -0.00049 0.00000 -0.01339 -0.01318 1.86067 A45 1.74671 0.00003 0.00000 0.00834 0.00820 1.75491 A46 1.69354 -0.00002 0.00000 -0.00840 -0.00843 1.68511 A47 1.61701 0.00019 0.00000 0.00294 0.00308 1.62009 A48 2.02589 0.00004 0.00000 0.00173 0.00186 2.02775 A49 2.08885 -0.00048 0.00000 -0.00887 -0.00898 2.07987 A50 2.10141 0.00036 0.00000 0.00606 0.00607 2.10748 A51 2.06106 -0.00001 0.00000 0.00043 0.00031 2.06137 A52 2.10141 0.00015 0.00000 -0.00060 -0.00055 2.10086 A53 2.10806 -0.00012 0.00000 -0.00059 -0.00054 2.10752 D1 0.01459 -0.00016 0.00000 0.01984 0.01988 0.03447 D2 2.65181 -0.00006 0.00000 0.02397 0.02407 2.67588 D3 -1.78265 -0.00009 0.00000 0.02196 0.02188 -1.76078 D4 -2.62924 -0.00016 0.00000 0.00849 0.00840 -2.62084 D5 0.00798 -0.00006 0.00000 0.01263 0.01259 0.02057 D6 1.85671 -0.00009 0.00000 0.01061 0.01039 1.86710 D7 1.79685 0.00005 0.00000 0.00964 0.00972 1.80657 D8 -1.84912 0.00015 0.00000 0.01377 0.01391 -1.83521 D9 -0.00039 0.00012 0.00000 0.01176 0.01171 0.01132 D10 -2.69106 0.00002 0.00000 -0.01425 -0.01427 -2.70534 D11 0.45218 0.00002 0.00000 -0.01721 -0.01714 0.43504 D12 2.04651 0.00011 0.00000 0.00812 0.00806 2.05457 D13 -0.01521 0.00011 0.00000 -0.00115 -0.00115 -0.01636 D14 3.12803 0.00011 0.00000 -0.00410 -0.00402 3.12401 D15 -1.56082 0.00020 0.00000 0.02123 0.02118 -1.53964 D16 1.93358 -0.00011 0.00000 -0.00885 -0.00896 1.92463 D17 -1.20636 -0.00011 0.00000 -0.01181 -0.01182 -1.21818 D18 1.19126 0.00016 0.00000 -0.00516 -0.00509 1.18618 D19 -0.92558 0.00012 0.00000 -0.00610 -0.00606 -0.93164 D20 -2.98290 -0.00009 0.00000 -0.00251 -0.00245 -2.98535 D21 -1.03701 0.00003 0.00000 -0.00802 -0.00801 -1.04501 D22 3.12933 -0.00001 0.00000 -0.00896 -0.00898 3.12035 D23 1.07201 -0.00022 0.00000 -0.00537 -0.00537 1.06664 D24 -2.98057 -0.00002 0.00000 -0.00727 -0.00706 -2.98763 D25 1.18577 -0.00006 0.00000 -0.00821 -0.00803 1.17773 D26 -0.87155 -0.00027 0.00000 -0.00462 -0.00442 -0.87597 D27 0.00171 0.00000 0.00000 -0.02021 -0.02011 -0.01840 D28 3.12497 0.00033 0.00000 0.00893 0.00887 3.13385 D29 2.67411 0.00002 0.00000 -0.01666 -0.01648 2.65763 D30 -0.48581 0.00035 0.00000 0.01249 0.01249 -0.47331 D31 -1.94743 0.00021 0.00000 -0.02400 -0.02376 -1.97119 D32 1.17583 0.00055 0.00000 0.00515 0.00522 1.18105 D33 -1.07021 0.00013 0.00000 -0.00477 -0.00466 -1.07487 D34 -3.13229 0.00008 0.00000 -0.00629 -0.00623 -3.13851 D35 1.03776 -0.00031 0.00000 -0.01187 -0.01183 1.02593 D36 2.97783 0.00029 0.00000 -0.00416 -0.00409 2.97374 D37 0.91576 0.00024 0.00000 -0.00568 -0.00565 0.91010 D38 -1.19739 -0.00015 0.00000 -0.01126 -0.01125 -1.20864 D39 0.87140 0.00022 0.00000 -0.00388 -0.00378 0.86761 D40 -1.19067 0.00018 0.00000 -0.00539 -0.00535 -1.19602 D41 2.97937 -0.00022 0.00000 -0.01097 -0.01095 2.96842 D42 0.01624 -0.00010 0.00000 -0.01149 -0.01147 0.00476 D43 -3.12666 -0.00010 0.00000 -0.00915 -0.00921 -3.13587 D44 1.61448 -0.00062 0.00000 -0.02856 -0.02899 1.58548 D45 0.06968 -0.00018 0.00000 -0.03069 -0.03089 0.03879 D46 -1.83353 0.00006 0.00000 -0.02915 -0.02962 -1.86315 D47 2.42281 -0.00011 0.00000 -0.02936 -0.02948 2.39333 D48 -0.01124 0.00007 0.00000 0.01941 0.01932 0.00808 D49 -3.13837 -0.00019 0.00000 -0.00358 -0.00356 3.14126 D50 -1.77278 -0.00004 0.00000 -0.00037 -0.00050 -1.77327 D51 -0.02513 0.00002 0.00000 0.00206 0.00216 -0.02297 D52 2.71098 -0.00009 0.00000 0.01822 0.01835 2.72933 D53 1.19733 0.00010 0.00000 -0.00228 -0.00231 1.19502 D54 2.94498 0.00015 0.00000 0.00015 0.00035 2.94532 D55 -0.60210 0.00005 0.00000 0.01631 0.01653 -0.58556 D56 2.97218 0.00005 0.00000 0.00258 0.00265 2.97483 D57 -0.00046 -0.00004 0.00000 0.00774 0.00778 0.00732 D58 0.00129 -0.00004 0.00000 0.00472 0.00470 0.00599 D59 -2.97135 -0.00014 0.00000 0.00988 0.00983 -2.96152 D60 1.01010 0.00018 0.00000 -0.04420 -0.04378 0.96632 D61 3.02310 -0.00011 0.00000 -0.05038 -0.05016 2.97294 D62 -1.15604 -0.00006 0.00000 -0.03825 -0.03814 -1.19419 D63 2.73809 0.00021 0.00000 -0.05497 -0.05466 2.68343 D64 -1.53209 -0.00008 0.00000 -0.06115 -0.06105 -1.59314 D65 0.57195 -0.00003 0.00000 -0.04902 -0.04903 0.52292 D66 -0.79030 0.00008 0.00000 -0.03927 -0.03895 -0.82925 D67 1.22270 -0.00021 0.00000 -0.04546 -0.04534 1.17737 D68 -2.95644 -0.00016 0.00000 -0.03333 -0.03332 -2.98976 D69 -0.73787 -0.00017 0.00000 0.02211 0.02247 -0.71540 D70 -2.76501 0.00022 0.00000 0.02652 0.02681 -2.73820 D71 1.46187 -0.00009 0.00000 0.01753 0.01756 1.47943 D72 2.17619 -0.00008 0.00000 0.05828 0.05831 2.23450 D73 -2.07888 0.00022 0.00000 0.06941 0.06952 -2.00936 D74 0.00676 0.00001 0.00000 0.05683 0.05693 0.06369 D75 0.00858 -0.00024 0.00000 0.06957 0.06965 0.07823 D76 2.03670 0.00006 0.00000 0.08070 0.08087 2.11756 D77 -2.16085 -0.00015 0.00000 0.06812 0.06828 -2.09257 D78 -2.01760 -0.00033 0.00000 0.06650 0.06647 -1.95114 D79 0.01051 -0.00003 0.00000 0.07763 0.07768 0.08819 D80 2.09615 -0.00024 0.00000 0.06504 0.06509 2.16124 D81 1.14452 0.00022 0.00000 -0.03217 -0.03205 1.11247 D82 2.94270 0.00023 0.00000 -0.03681 -0.03675 2.90595 D83 -0.58223 0.00011 0.00000 -0.03831 -0.03814 -0.62037 D84 -1.02022 -0.00009 0.00000 -0.04119 -0.04106 -1.06128 D85 0.77796 -0.00009 0.00000 -0.04582 -0.04576 0.73220 D86 -2.74697 -0.00020 0.00000 -0.04732 -0.04715 -2.79412 D87 -3.03740 0.00036 0.00000 -0.03486 -0.03484 -3.07224 D88 -1.23922 0.00036 0.00000 -0.03950 -0.03954 -1.27876 D89 1.51904 0.00025 0.00000 -0.04100 -0.04093 1.47811 D90 -1.19681 -0.00017 0.00000 -0.00471 -0.00467 -1.20148 D91 1.77516 -0.00005 0.00000 -0.00989 -0.00982 1.76534 D92 0.60403 -0.00011 0.00000 0.00515 0.00503 0.60906 D93 -2.70719 0.00001 0.00000 -0.00002 -0.00012 -2.70731 D94 -2.93766 -0.00031 0.00000 0.00244 0.00243 -2.93523 D95 0.03431 -0.00019 0.00000 -0.00274 -0.00272 0.03159 Item Value Threshold Converged? Maximum Force 0.003705 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.111837 0.001800 NO RMS Displacement 0.022162 0.001200 NO Predicted change in Energy=-1.812960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062859 -0.766745 2.752905 2 1 0 -0.923851 -1.419719 2.913373 3 6 0 -0.071416 0.643974 2.761194 4 1 0 -0.936768 1.281790 2.959568 5 6 0 1.301860 -1.196682 3.169592 6 6 0 1.298038 1.087426 3.155385 7 8 0 2.094759 -0.051800 3.399639 8 8 0 1.841814 2.170548 3.311833 9 8 0 1.849085 -2.274159 3.345595 10 6 0 -1.231432 -0.748269 0.376028 11 1 0 -2.168921 -1.318341 0.305798 12 6 0 -0.030518 -1.390760 0.652034 13 1 0 -0.003175 -2.478080 0.825933 14 6 0 1.256148 -0.770072 0.244066 15 1 0 2.080608 -1.126531 0.920166 16 1 0 1.507392 -1.154137 -0.783335 17 6 0 1.217501 0.753651 0.220447 18 1 0 2.069506 1.178043 0.816912 19 1 0 1.358292 1.110532 -0.837980 20 6 0 -0.070770 1.321365 0.691882 21 1 0 -0.074438 2.400503 0.912929 22 6 0 -1.254674 0.650891 0.399890 23 1 0 -2.210926 1.191841 0.355544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092443 0.000000 3 C 1.410769 2.237997 0.000000 4 H 2.236722 2.701935 1.093159 0.000000 5 C 1.490279 2.251484 2.332528 3.346399 0.000000 6 C 2.334947 3.358740 1.492461 2.251773 2.284155 7 O 2.363203 3.349577 2.363055 3.341001 1.411512 8 O 3.545119 4.549472 2.508801 2.938452 3.413213 9 O 2.505815 2.933608 3.541941 4.533737 1.221225 10 C 2.648669 2.642645 2.995496 3.298886 3.797715 11 H 3.275376 2.891353 3.778780 3.914253 4.501382 12 C 2.191826 2.431571 2.930933 3.645343 2.854995 13 H 2.577878 2.514991 3.673842 4.422740 2.972850 14 C 2.834442 3.507083 3.177717 4.048823 2.956820 15 H 2.843032 3.617403 3.339953 4.366204 2.381447 16 H 3.888542 4.432508 4.276626 5.090873 3.958496 17 C 3.219359 4.069493 2.851094 3.524570 3.536718 18 H 3.475233 4.483715 2.940920 3.693159 3.429825 19 H 4.293983 5.067839 3.900743 4.440496 4.624613 20 C 2.933953 3.629919 2.177364 2.427739 3.789950 21 H 3.662936 4.395153 2.549801 2.486737 4.463906 22 C 2.994460 3.273296 2.641193 2.655381 4.197694 23 H 3.767969 3.875474 3.265703 2.900433 5.095446 6 7 8 9 10 6 C 0.000000 7 O 1.411475 0.000000 8 O 1.222016 2.238420 0.000000 9 O 3.411757 2.236550 4.444841 0.000000 10 C 4.182442 4.548718 5.155898 4.542714 0.000000 11 H 5.091922 5.418021 6.106930 5.128189 1.099454 12 C 3.764736 3.722761 4.823181 3.401260 1.389665 13 H 4.453351 4.112436 5.585108 3.133871 2.168704 14 C 3.453669 3.343176 4.289690 3.497618 2.491173 15 H 3.241949 2.702413 4.080175 2.693206 3.377688 16 H 4.536734 4.365481 5.285430 4.291767 3.001667 17 C 2.954955 3.394937 3.457461 4.396940 2.877020 18 H 2.464109 2.860704 2.694724 4.284917 3.847239 19 H 3.993887 4.455425 4.310263 5.403638 3.411104 20 C 2.827934 3.729215 3.353093 4.863726 2.393802 21 H 2.938787 4.111317 3.078902 5.609836 3.397302 22 C 3.781488 4.550931 4.514090 5.183282 1.399557 23 H 4.490305 5.417756 5.110990 6.118599 2.173443 11 12 13 14 15 11 H 0.000000 12 C 2.167462 0.000000 13 H 2.511174 1.101478 0.000000 14 C 3.469222 1.485665 2.200399 0.000000 15 H 4.297992 2.144426 2.485501 1.124237 0.000000 16 H 3.837766 2.116942 2.573787 1.125248 1.797569 17 C 3.970931 2.518396 3.507242 1.524396 2.183952 18 H 4.945445 3.322052 4.202775 2.187431 2.306913 19 H 4.432706 3.225740 4.183340 2.172079 2.935518 20 C 3.394016 2.712717 3.802411 2.517014 3.266916 21 H 4.311063 3.800483 4.879879 3.502910 4.133309 22 C 2.173148 2.393841 3.396796 2.889229 3.814974 23 H 2.511026 3.392921 4.308568 3.985239 4.910286 16 17 18 19 20 16 H 0.000000 17 C 2.175148 0.000000 18 H 2.883717 1.123295 0.000000 19 H 2.270229 1.125812 1.802512 0.000000 20 C 3.285570 1.484653 2.148710 2.104079 0.000000 21 H 4.244404 2.204714 2.469843 2.604309 1.101550 22 C 3.505304 2.480809 3.391455 2.927659 1.391555 23 H 4.541646 3.458956 4.305247 3.764363 2.170292 21 22 23 21 H 0.000000 22 C 2.171937 0.000000 23 H 2.517166 1.099550 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 -0.316272 -0.722862 -1.093553 2 1 0 0.044126 -1.389032 -1.880803 3 6 0 -0.285370 0.687424 -1.113735 4 1 0 0.076728 1.312174 -1.934447 5 6 0 -1.464436 -1.121261 -0.231039 6 6 0 -1.397931 1.161910 -0.239372 7 8 0 -2.089550 0.041364 0.268862 8 8 0 -1.818688 2.257096 0.102468 9 8 0 -1.952953 -2.185699 0.114956 10 6 0 2.293646 -0.762014 -0.643839 11 1 0 2.887563 -1.350219 -1.358035 12 6 0 1.350569 -1.378056 0.169958 13 1 0 1.168666 -2.461920 0.096443 14 6 0 0.939882 -0.740105 1.447281 15 1 0 -0.099428 -1.071030 1.719735 16 1 0 1.615023 -1.135068 2.256214 17 6 0 1.016879 0.782115 1.420810 18 1 0 0.043888 1.231114 1.757676 19 1 0 1.799074 1.125385 2.154151 20 6 0 1.404596 1.333164 0.097853 21 1 0 1.252784 2.415289 -0.041330 22 6 0 2.320297 0.636684 -0.684983 23 1 0 2.929944 1.159233 -1.436171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2182714 0.8769564 0.6722957 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 470.1143460190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.005116 -0.001089 0.006356 Ang= 0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502071883101E-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 0.001652559 0.006064713 0.003555408 2 1 0.000344696 0.000265934 -0.000257896 3 6 0.002843657 -0.005058411 0.003156816 4 1 0.000453616 -0.000257862 -0.001036149 5 6 -0.000398776 0.000978422 -0.000978434 6 6 -0.000621894 -0.000752550 0.000985712 7 8 -0.001782845 0.000651722 -0.001300572 8 8 -0.001747936 -0.003991761 -0.000640822 9 8 -0.000980917 0.002121515 -0.000062264 10 6 -0.001002241 -0.000546129 0.000266970 11 1 -0.000343717 0.000247794 -0.000015908 12 6 -0.001474517 -0.001728187 -0.002309805 13 1 -0.000203094 -0.000588531 0.000427746 14 6 0.002948932 0.002082897 0.000845811 15 1 0.000984506 0.000590783 -0.000490840 16 1 -0.000090878 0.000547333 -0.000646719 17 6 0.002896265 -0.002134065 -0.000465121 18 1 0.000534710 -0.000956157 0.000341094 19 1 0.001127121 -0.000207130 -0.000633156 20 6 -0.003927405 0.001331746 -0.001620959 21 1 -0.000039076 0.000576638 -0.000394320 22 6 -0.001004879 0.001050628 0.001251363 23 1 -0.000167888 -0.000289343 0.000022046 ------------------------------------------------------------------- Cartesian Forces: Max 0.006064713 RMS 0.001704667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005380014 RMS 0.000948288 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 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 --- -0.06880 -0.00156 0.00376 0.01032 0.01751 Eigenvalues --- 0.01892 0.01956 0.02142 0.02523 0.02712 Eigenvalues --- 0.02870 0.03040 0.03545 0.03634 0.03934 Eigenvalues --- 0.04324 0.04594 0.04958 0.05202 0.05751 Eigenvalues --- 0.06510 0.06850 0.07214 0.07418 0.07999 Eigenvalues --- 0.08312 0.08753 0.08802 0.09888 0.10240 Eigenvalues --- 0.11505 0.11813 0.12826 0.14038 0.15652 Eigenvalues --- 0.15850 0.17639 0.18888 0.19442 0.25010 Eigenvalues --- 0.25361 0.26769 0.27848 0.30849 0.31315 Eigenvalues --- 0.31378 0.31458 0.31937 0.32633 0.32685 Eigenvalues --- 0.33031 0.33064 0.33541 0.33977 0.34081 Eigenvalues --- 0.34280 0.37140 0.43054 0.43959 0.48140 Eigenvalues --- 0.55000 0.96240 0.998101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 R10 D2 D10 1 0.50966 0.48219 0.22094 0.18563 -0.16428 D12 D52 D4 D3 D29 1 -0.16317 0.13539 -0.13482 0.13254 0.13165 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01125 -0.01048 0.00342 -0.06880 2 R2 0.06140 -0.12503 -0.00012 -0.00156 3 R3 -0.00307 -0.01371 0.00054 0.00376 4 R4 -0.24327 0.50966 0.00061 0.01032 5 R5 0.01116 -0.01085 0.00024 0.01751 6 R6 0.00102 -0.01680 -0.00004 0.01892 7 R7 -0.26225 0.48219 0.00002 0.01956 8 R8 -0.00163 -0.01582 -0.00022 0.02142 9 R9 0.00064 -0.01341 -0.00018 0.02523 10 R10 0.37725 0.22094 -0.00065 0.02712 11 R11 -0.00757 -0.01965 -0.00042 0.02870 12 R12 0.00054 -0.01384 -0.00063 0.03040 13 R13 -0.00245 0.00683 -0.00049 0.03545 14 R14 0.05510 -0.06229 -0.00037 0.03634 15 R15 -0.03312 0.11630 0.00001 0.03934 16 R16 0.00660 0.00247 -0.00012 0.04324 17 R17 0.02366 0.01344 -0.00060 0.04594 18 R18 0.01085 -0.00344 -0.00042 0.04958 19 R19 -0.00185 0.01034 0.00083 0.05202 20 R20 0.00786 0.01802 -0.00056 0.05751 21 R21 -0.00102 0.00062 -0.00056 0.06510 22 R22 -0.00258 0.01480 -0.00012 0.06850 23 R23 0.02458 0.00449 0.00005 0.07214 24 R24 0.00659 -0.00022 -0.00041 0.07418 25 R25 0.05393 -0.06043 -0.00033 0.07999 26 R26 -0.00247 0.00835 0.00035 0.08312 27 A1 -0.05229 0.03715 -0.00024 0.08753 28 A2 -0.02152 0.02479 -0.00181 0.08802 29 A3 0.11917 -0.10413 0.00032 0.09888 30 A4 -0.01288 0.01714 0.00024 0.10240 31 A5 0.00074 -0.01142 0.00059 0.11505 32 A6 0.05056 -0.03958 0.00036 0.11813 33 A7 -0.05429 0.05490 0.00016 0.12826 34 A8 -0.00710 0.01237 -0.00012 0.14038 35 A9 0.00459 -0.00640 0.00003 0.15652 36 A10 -0.02696 0.00612 0.00052 0.15850 37 A11 0.11290 -0.08793 0.00019 0.17639 38 A12 0.05187 -0.04939 0.00046 0.18888 39 A13 0.00733 -0.00946 0.00045 0.19442 40 A14 -0.00167 0.00631 0.00005 0.25010 41 A15 -0.04040 0.01879 -0.00012 0.25361 42 A16 -0.00566 0.00319 -0.00022 0.26769 43 A17 0.05143 -0.00706 0.00089 0.27848 44 A18 -0.00033 -0.04136 0.00491 0.30849 45 A19 0.00355 -0.00425 0.00013 0.31315 46 A20 -0.00259 0.00073 -0.00080 0.31378 47 A21 -0.00096 0.00366 -0.00011 0.31458 48 A22 0.00915 -0.01614 0.00272 0.31937 49 A23 -0.00595 0.01555 -0.00109 0.32633 50 A24 0.02676 -0.01995 -0.00002 0.32685 51 A25 -0.01822 0.00174 -0.00166 0.33031 52 A26 0.05979 -0.04867 -0.00096 0.33064 53 A27 0.01381 -0.04986 -0.00460 0.33541 54 A28 0.09047 -0.03974 0.00033 0.33977 55 A29 -0.01366 0.03056 0.00003 0.34081 56 A30 -0.04676 0.02721 0.00143 0.34280 57 A31 -0.00151 -0.00533 0.00064 0.37140 58 A32 -0.00158 -0.00895 -0.00094 0.43054 59 A33 0.00760 -0.00381 0.00207 0.43959 60 A34 -0.02385 0.02179 -0.00549 0.48140 61 A35 -0.00473 -0.00498 -0.00265 0.55000 62 A36 0.02204 0.01542 -0.00200 0.96240 63 A37 0.00134 -0.02193 -0.00526 0.99810 64 A38 -0.12649 0.04419 0.000001000.00000 65 A39 0.00487 0.01911 0.000001000.00000 66 A40 0.00037 -0.02177 0.000001000.00000 67 A41 -0.01130 0.00703 0.000001000.00000 68 A42 0.00390 -0.00494 0.000001000.00000 69 A43 -0.00210 0.02001 0.000001000.00000 70 A44 0.00524 -0.02246 0.000001000.00000 71 A45 0.05989 -0.02594 0.000001000.00000 72 A46 0.02082 -0.06690 0.000001000.00000 73 A47 0.07239 -0.03732 0.000001000.00000 74 A48 -0.00183 0.03209 0.000001000.00000 75 A49 -0.04452 0.02314 0.000001000.00000 76 A50 -0.01374 -0.00486 0.000001000.00000 77 A51 -0.01909 0.01646 0.000001000.00000 78 A52 0.02737 -0.02752 0.000001000.00000 79 A53 -0.00595 0.00788 0.000001000.00000 80 D1 -0.00340 0.03725 0.000001000.00000 81 D2 -0.18816 0.18563 0.000001000.00000 82 D3 -0.13080 0.13254 0.000001000.00000 83 D4 0.18264 -0.13482 0.000001000.00000 84 D5 -0.00211 0.01356 0.000001000.00000 85 D6 0.05524 -0.03953 0.000001000.00000 86 D7 0.13086 -0.09273 0.000001000.00000 87 D8 -0.05390 0.05565 0.000001000.00000 88 D9 0.00346 0.00256 0.000001000.00000 89 D10 0.18574 -0.16428 0.000001000.00000 90 D11 0.18603 -0.12396 0.000001000.00000 91 D12 0.14516 -0.16317 0.000001000.00000 92 D13 0.00209 0.00017 0.000001000.00000 93 D14 0.00239 0.04049 0.000001000.00000 94 D15 -0.03849 0.00128 0.000001000.00000 95 D16 0.01896 -0.02269 0.000001000.00000 96 D17 0.01926 0.01763 0.000001000.00000 97 D18 -0.00880 -0.01921 0.000001000.00000 98 D19 -0.00761 -0.03479 0.000001000.00000 99 D20 -0.03042 -0.00767 0.000001000.00000 100 D21 0.00266 -0.01782 0.000001000.00000 101 D22 0.00385 -0.03340 0.000001000.00000 102 D23 -0.01896 -0.00628 0.000001000.00000 103 D24 -0.00346 -0.01740 0.000001000.00000 104 D25 -0.00227 -0.03298 0.000001000.00000 105 D26 -0.02508 -0.00586 0.000001000.00000 106 D27 0.00140 -0.02307 0.000001000.00000 107 D28 0.00120 -0.04086 0.000001000.00000 108 D29 -0.18041 0.13165 0.000001000.00000 109 D30 -0.18060 0.11386 0.000001000.00000 110 D31 -0.02197 -0.00027 0.000001000.00000 111 D32 -0.02216 -0.01806 0.000001000.00000 112 D33 0.00800 -0.00983 0.000001000.00000 113 D34 -0.00958 -0.01905 0.000001000.00000 114 D35 -0.01022 0.00058 0.000001000.00000 115 D36 0.02017 -0.03223 0.000001000.00000 116 D37 0.00260 -0.04145 0.000001000.00000 117 D38 0.00196 -0.02182 0.000001000.00000 118 D39 0.02271 -0.01833 0.000001000.00000 119 D40 0.00514 -0.02755 0.000001000.00000 120 D41 0.00450 -0.00792 0.000001000.00000 121 D42 -0.00104 -0.01494 0.000001000.00000 122 D43 -0.00128 -0.04679 0.000001000.00000 123 D44 -0.02649 0.00300 0.000001000.00000 124 D45 0.06022 0.00310 0.000001000.00000 125 D46 0.05044 0.01354 0.000001000.00000 126 D47 0.05655 0.00813 0.000001000.00000 127 D48 0.00006 0.02286 0.000001000.00000 128 D49 0.00019 0.03691 0.000001000.00000 129 D50 -0.04647 0.06435 0.000001000.00000 130 D51 0.00406 -0.01905 0.000001000.00000 131 D52 -0.18010 0.13539 0.000001000.00000 132 D53 -0.02693 0.04497 0.000001000.00000 133 D54 0.02360 -0.03843 0.000001000.00000 134 D55 -0.16056 0.11601 0.000001000.00000 135 D56 -0.00311 -0.03818 0.000001000.00000 136 D57 -0.01734 -0.01868 0.000001000.00000 137 D58 -0.01924 -0.02250 0.000001000.00000 138 D59 -0.03347 -0.00301 0.000001000.00000 139 D60 0.09006 0.00216 0.000001000.00000 140 D61 0.08779 -0.01041 0.000001000.00000 141 D62 0.07968 -0.02694 0.000001000.00000 142 D63 0.20420 -0.07281 0.000001000.00000 143 D64 0.20193 -0.08538 0.000001000.00000 144 D65 0.19381 -0.10191 0.000001000.00000 145 D66 0.02666 0.08172 0.000001000.00000 146 D67 0.02438 0.06915 0.000001000.00000 147 D68 0.01627 0.05261 0.000001000.00000 148 D69 -0.00532 -0.06168 0.000001000.00000 149 D70 -0.01090 -0.05010 0.000001000.00000 150 D71 -0.02136 -0.02930 0.000001000.00000 151 D72 -0.06815 0.06042 0.000001000.00000 152 D73 -0.06038 0.05252 0.000001000.00000 153 D74 -0.06070 0.01366 0.000001000.00000 154 D75 -0.06557 0.04443 0.000001000.00000 155 D76 -0.05780 0.03653 0.000001000.00000 156 D77 -0.05811 -0.00233 0.000001000.00000 157 D78 -0.07329 0.05440 0.000001000.00000 158 D79 -0.06552 0.04651 0.000001000.00000 159 D80 -0.06583 0.00765 0.000001000.00000 160 D81 0.00452 0.01920 0.000001000.00000 161 D82 0.06072 -0.06251 0.000001000.00000 162 D83 -0.10405 0.07218 0.000001000.00000 163 D84 0.00816 -0.02695 0.000001000.00000 164 D85 0.06437 -0.10867 0.000001000.00000 165 D86 -0.10040 0.02603 0.000001000.00000 166 D87 0.00176 -0.01890 0.000001000.00000 167 D88 0.05797 -0.10062 0.000001000.00000 168 D89 -0.10680 0.03408 0.000001000.00000 169 D90 0.04803 -0.02211 0.000001000.00000 170 D91 0.06578 -0.04536 0.000001000.00000 171 D92 0.15165 -0.06977 0.000001000.00000 172 D93 0.16940 -0.09302 0.000001000.00000 173 D94 -0.01859 0.07989 0.000001000.00000 174 D95 -0.00084 0.05664 0.000001000.00000 RFO step: Lambda0=1.693412045D-04 Lambda=-1.57534826D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06116334 RMS(Int)= 0.00312161 Iteration 2 RMS(Cart)= 0.00334528 RMS(Int)= 0.00134136 Iteration 3 RMS(Cart)= 0.00001644 RMS(Int)= 0.00134130 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00134130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06442 -0.00047 0.00000 -0.00349 -0.00349 2.06093 R2 2.66597 -0.00538 0.00000 -0.01695 -0.01758 2.64838 R3 2.81622 -0.00200 0.00000 -0.01187 -0.01213 2.80409 R4 4.14195 0.00182 0.00000 0.00803 0.00807 4.15002 R5 2.06577 -0.00070 0.00000 -0.00164 -0.00164 2.06413 R6 2.82034 -0.00346 0.00000 -0.01529 -0.01614 2.80420 R7 4.11462 0.00196 0.00000 -0.04400 -0.04529 4.06933 R8 2.66737 -0.00278 0.00000 -0.00763 -0.00781 2.65956 R9 2.30778 -0.00232 0.00000 -0.00299 -0.00299 2.30479 R10 4.50028 0.00048 0.00000 -0.16132 -0.16022 4.34007 R11 2.66730 -0.00326 0.00000 -0.01104 -0.01265 2.65465 R12 2.30928 -0.00440 0.00000 -0.00738 -0.00738 2.30189 R13 2.07767 0.00017 0.00000 -0.00012 -0.00012 2.07755 R14 2.62609 0.00124 0.00000 0.00637 0.00649 2.63258 R15 2.64478 0.00037 0.00000 -0.01388 -0.01301 2.63177 R16 2.08149 0.00064 0.00000 0.00304 0.00304 2.08453 R17 2.80750 0.00318 0.00000 0.01697 0.01565 2.82315 R18 2.12450 -0.00027 0.00000 0.00091 0.00268 2.12718 R19 2.12641 0.00038 0.00000 -0.00462 -0.00462 2.12179 R20 2.88069 -0.00237 0.00000 -0.02573 -0.02475 2.85594 R21 2.12272 0.00023 0.00000 0.00071 0.00071 2.12343 R22 2.12748 0.00067 0.00000 0.00060 0.00060 2.12807 R23 2.80559 0.00448 0.00000 0.03001 0.03088 2.83646 R24 2.08163 0.00049 0.00000 0.00284 0.00284 2.08447 R25 2.62966 0.00045 0.00000 0.00631 0.00701 2.63666 R26 2.07785 0.00000 0.00000 -0.00237 -0.00237 2.07548 A1 2.20440 -0.00014 0.00000 -0.00174 -0.00215 2.20225 A2 2.10392 0.00000 0.00000 -0.00269 -0.00115 2.10277 A3 1.55305 -0.00021 0.00000 0.03505 0.03585 1.58889 A4 1.86753 0.00021 0.00000 0.00552 0.00476 1.87229 A5 1.86545 0.00042 0.00000 -0.01438 -0.01518 1.85028 A6 1.74402 -0.00038 0.00000 -0.02867 -0.02952 1.71450 A7 2.20100 0.00007 0.00000 -0.01197 -0.01254 2.18846 A8 1.86827 -0.00014 0.00000 -0.00640 -0.00575 1.86252 A9 1.88127 0.00059 0.00000 0.01549 0.01330 1.89457 A10 2.10026 0.00010 0.00000 -0.00455 -0.00544 2.09482 A11 1.56198 -0.00056 0.00000 -0.01171 -0.00951 1.55247 A12 1.72977 -0.00004 0.00000 0.04676 0.04560 1.77536 A13 1.90285 0.00009 0.00000 -0.00063 -0.00103 1.90181 A14 2.35347 0.00015 0.00000 0.00153 -0.00002 2.35345 A15 1.59765 0.00117 0.00000 0.00290 -0.00163 1.59603 A16 2.02687 -0.00024 0.00000 -0.00093 0.00061 2.02748 A17 1.51713 -0.00033 0.00000 -0.13254 -0.13119 1.38594 A18 1.58639 -0.00058 0.00000 0.12072 0.12269 1.70908 A19 1.90057 0.00107 0.00000 0.00947 0.00885 1.90941 A20 2.35389 -0.00030 0.00000 -0.00299 -0.00267 2.35122 A21 2.02868 -0.00077 0.00000 -0.00649 -0.00617 2.02251 A22 1.88533 -0.00122 0.00000 -0.00783 -0.00771 1.87762 A23 2.10579 0.00051 0.00000 0.00144 0.00189 2.10768 A24 2.10051 -0.00029 0.00000 -0.00297 -0.00264 2.09787 A25 2.06368 -0.00024 0.00000 0.00245 0.00166 2.06534 A26 1.61681 -0.00025 0.00000 -0.01820 -0.01759 1.59922 A27 1.70125 0.00026 0.00000 0.01438 0.01583 1.71708 A28 1.72849 -0.00057 0.00000 -0.01262 -0.01495 1.71354 A29 2.10505 -0.00037 0.00000 -0.01324 -0.01286 2.09219 A30 2.09523 0.00065 0.00000 0.01900 0.01934 2.11457 A31 2.02002 -0.00007 0.00000 0.00051 -0.00018 2.01985 A32 1.91507 0.00010 0.00000 0.00491 0.00071 1.91578 A33 1.87706 0.00025 0.00000 0.01530 0.01709 1.89415 A34 1.98220 0.00009 0.00000 -0.00179 -0.00364 1.97857 A35 1.85160 0.00022 0.00000 0.01418 0.01354 1.86514 A36 1.92286 -0.00023 0.00000 -0.03062 -0.02569 1.89717 A37 1.90994 -0.00042 0.00000 0.00035 -0.00025 1.90969 A38 1.91514 -0.00044 0.00000 0.07243 0.06787 1.98301 A39 1.92857 -0.00058 0.00000 -0.02144 -0.02049 1.90807 A40 1.90525 -0.00031 0.00000 -0.00269 -0.00254 1.90271 A41 1.98155 -0.00046 0.00000 -0.00698 -0.00878 1.97277 A42 1.85938 -0.00010 0.00000 -0.00012 -0.00068 1.85870 A43 1.92312 0.00074 0.00000 0.01151 0.01156 1.93467 A44 1.86067 0.00077 0.00000 0.02159 0.02235 1.88302 A45 1.75491 -0.00078 0.00000 0.00060 -0.00159 1.75332 A46 1.68511 0.00054 0.00000 0.02174 0.02218 1.70729 A47 1.62009 -0.00021 0.00000 0.01585 0.01688 1.63697 A48 2.02775 -0.00030 0.00000 -0.00648 -0.00612 2.02163 A49 2.07987 0.00087 0.00000 -0.00319 -0.00355 2.07632 A50 2.10748 -0.00041 0.00000 -0.00532 -0.00582 2.10166 A51 2.06137 -0.00037 0.00000 -0.00793 -0.00815 2.05321 A52 2.10086 -0.00014 0.00000 0.00106 0.00120 2.10207 A53 2.10752 0.00052 0.00000 0.00792 0.00794 2.11546 D1 0.03447 -0.00016 0.00000 0.04741 0.04741 0.08188 D2 2.67588 -0.00007 0.00000 -0.00013 0.00074 2.67662 D3 -1.76078 0.00007 0.00000 0.05623 0.05549 -1.70528 D4 -2.62084 -0.00032 0.00000 0.04554 0.04430 -2.57654 D5 0.02057 -0.00023 0.00000 -0.00201 -0.00237 0.01821 D6 1.86710 -0.00009 0.00000 0.05436 0.05238 1.91949 D7 1.80657 -0.00016 0.00000 0.08131 0.08149 1.88805 D8 -1.83521 -0.00007 0.00000 0.03377 0.03482 -1.80039 D9 0.01132 0.00008 0.00000 0.09013 0.08957 0.10089 D10 -2.70534 0.00004 0.00000 -0.02573 -0.02624 -2.73158 D11 0.43504 -0.00038 0.00000 -0.06003 -0.05956 0.37548 D12 2.05457 -0.00002 0.00000 0.11348 0.11307 2.16764 D13 -0.01636 0.00014 0.00000 -0.02386 -0.02382 -0.04018 D14 3.12401 -0.00028 0.00000 -0.05815 -0.05713 3.06688 D15 -1.53964 0.00008 0.00000 0.11535 0.11550 -1.42415 D16 1.92463 0.00051 0.00000 -0.04919 -0.05040 1.87423 D17 -1.21818 0.00010 0.00000 -0.08348 -0.08372 -1.30190 D18 1.18618 -0.00034 0.00000 -0.07043 -0.06980 1.11638 D19 -0.93164 0.00005 0.00000 -0.05557 -0.05547 -0.98711 D20 -2.98535 0.00019 0.00000 -0.05675 -0.05561 -3.04096 D21 -1.04501 -0.00020 0.00000 -0.07849 -0.07743 -1.12245 D22 3.12035 0.00018 0.00000 -0.06363 -0.06310 3.05724 D23 1.06664 0.00033 0.00000 -0.06481 -0.06325 1.00340 D24 -2.98763 -0.00041 0.00000 -0.06880 -0.06711 -3.05474 D25 1.17773 -0.00002 0.00000 -0.05394 -0.05278 1.12495 D26 -0.87597 0.00012 0.00000 -0.05512 -0.05293 -0.92890 D27 -0.01840 0.00023 0.00000 0.02713 0.02785 0.00945 D28 3.13385 0.00009 0.00000 0.02759 0.02679 -3.12255 D29 2.65763 0.00031 0.00000 -0.01962 -0.01824 2.63939 D30 -0.47331 0.00016 0.00000 -0.01917 -0.01930 -0.49261 D31 -1.97119 -0.00035 0.00000 -0.00628 -0.00336 -1.97456 D32 1.18105 -0.00050 0.00000 -0.00582 -0.00442 1.17663 D33 -1.07487 -0.00032 0.00000 -0.07397 -0.07411 -1.14898 D34 -3.13851 0.00002 0.00000 -0.07329 -0.07349 3.07118 D35 1.02593 0.00039 0.00000 -0.07329 -0.07386 0.95207 D36 2.97374 -0.00031 0.00000 -0.06011 -0.05988 2.91386 D37 0.91010 0.00003 0.00000 -0.05943 -0.05926 0.85084 D38 -1.20864 0.00041 0.00000 -0.05942 -0.05963 -1.26827 D39 0.86761 -0.00031 0.00000 -0.05733 -0.05661 0.81101 D40 -1.19602 0.00003 0.00000 -0.05665 -0.05599 -1.25201 D41 2.96842 0.00041 0.00000 -0.05665 -0.05635 2.91206 D42 0.00476 0.00001 0.00000 0.04085 0.04097 0.04574 D43 -3.13587 0.00033 0.00000 0.06793 0.06729 -3.06858 D44 1.58548 0.00113 0.00000 -0.00168 -0.00608 1.57940 D45 0.03879 -0.00026 0.00000 -0.16990 -0.17223 -0.13344 D46 -1.86315 -0.00029 0.00000 -0.16781 -0.17318 -2.03633 D47 2.39333 -0.00008 0.00000 -0.16177 -0.15835 2.23497 D48 0.00808 -0.00015 0.00000 -0.04201 -0.04261 -0.03453 D49 3.14126 -0.00004 0.00000 -0.04237 -0.04177 3.09949 D50 -1.77327 -0.00024 0.00000 -0.00868 -0.01060 -1.78387 D51 -0.02297 -0.00015 0.00000 -0.00497 -0.00455 -0.02752 D52 2.72933 0.00047 0.00000 0.01377 0.01465 2.74398 D53 1.19502 -0.00039 0.00000 -0.00298 -0.00479 1.19023 D54 2.94532 -0.00030 0.00000 0.00073 0.00126 2.94659 D55 -0.58556 0.00032 0.00000 0.01948 0.02046 -0.56510 D56 2.97483 0.00004 0.00000 0.02588 0.02543 3.00025 D57 0.00732 -0.00005 0.00000 0.01840 0.01816 0.02548 D58 0.00599 0.00011 0.00000 0.01975 0.01919 0.02518 D59 -2.96152 0.00002 0.00000 0.01226 0.01192 -2.94960 D60 0.96632 -0.00007 0.00000 -0.10217 -0.09984 0.86648 D61 2.97294 0.00037 0.00000 -0.07459 -0.07387 2.89907 D62 -1.19419 0.00008 0.00000 -0.06454 -0.06443 -1.25862 D63 2.68343 -0.00055 0.00000 -0.12667 -0.12542 2.55801 D64 -1.59314 -0.00011 0.00000 -0.09909 -0.09945 -1.69259 D65 0.52292 -0.00040 0.00000 -0.08904 -0.09001 0.43291 D66 -0.82925 -0.00004 0.00000 -0.11204 -0.10994 -0.93919 D67 1.17737 0.00040 0.00000 -0.08446 -0.08397 1.09339 D68 -2.98976 0.00011 0.00000 -0.07441 -0.07453 -3.06429 D69 -0.71540 0.00013 0.00000 0.13477 0.13694 -0.57846 D70 -2.73820 -0.00034 0.00000 0.10677 0.10898 -2.62922 D71 1.47943 0.00015 0.00000 0.11434 0.11518 1.59460 D72 2.23450 0.00011 0.00000 0.10236 0.10143 2.33592 D73 -2.00936 -0.00054 0.00000 0.08820 0.08753 -1.92183 D74 0.06369 -0.00007 0.00000 0.10917 0.10839 0.17208 D75 0.07823 0.00008 0.00000 0.12072 0.12222 0.20046 D76 2.11756 -0.00057 0.00000 0.10656 0.10833 2.22589 D77 -2.09257 -0.00010 0.00000 0.12752 0.12919 -1.96339 D78 -1.95114 0.00019 0.00000 0.12095 0.12066 -1.83047 D79 0.08819 -0.00045 0.00000 0.10679 0.10677 0.19496 D80 2.16124 0.00001 0.00000 0.12776 0.12763 2.28887 D81 1.11247 -0.00018 0.00000 -0.05917 -0.05860 1.05387 D82 2.90595 -0.00007 0.00000 -0.03570 -0.03575 2.87020 D83 -0.62037 0.00029 0.00000 -0.07731 -0.07654 -0.69691 D84 -1.06128 0.00036 0.00000 -0.03462 -0.03403 -1.09532 D85 0.73220 0.00046 0.00000 -0.01115 -0.01118 0.72102 D86 -2.79412 0.00082 0.00000 -0.05277 -0.05197 -2.84609 D87 -3.07224 -0.00032 0.00000 -0.05207 -0.05193 -3.12417 D88 -1.27876 -0.00021 0.00000 -0.02859 -0.02907 -1.30783 D89 1.47811 0.00015 0.00000 -0.07021 -0.06987 1.40824 D90 -1.20148 0.00035 0.00000 -0.00303 -0.00203 -1.20351 D91 1.76534 0.00038 0.00000 0.00376 0.00457 1.76992 D92 0.60906 -0.00051 0.00000 0.00636 0.00532 0.61438 D93 -2.70731 -0.00049 0.00000 0.01315 0.01193 -2.69538 D94 -2.93523 -0.00009 0.00000 -0.03743 -0.03742 -2.97264 D95 0.03159 -0.00007 0.00000 -0.03064 -0.03081 0.00078 Item Value Threshold Converged? Maximum Force 0.005380 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.271793 0.001800 NO RMS Displacement 0.060974 0.001200 NO Predicted change in Energy=-7.060412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085220 -0.749958 2.750292 2 1 0 -0.974463 -1.358882 2.917214 3 6 0 -0.031376 0.650437 2.740409 4 1 0 -0.865197 1.317192 2.971233 5 6 0 1.251591 -1.239363 3.168935 6 6 0 1.350213 1.027161 3.129389 7 8 0 2.105406 -0.135925 3.353724 8 8 0 1.936370 2.081985 3.295394 9 8 0 1.731212 -2.335826 3.404001 10 6 0 -1.224396 -0.759459 0.375505 11 1 0 -2.146190 -1.352568 0.290758 12 6 0 -0.003959 -1.374199 0.646355 13 1 0 0.038738 -2.465147 0.803858 14 6 0 1.288695 -0.720666 0.280539 15 1 0 2.076303 -0.982705 1.040873 16 1 0 1.633736 -1.138130 -0.703005 17 6 0 1.192453 0.784313 0.181549 18 1 0 2.060496 1.248852 0.723154 19 1 0 1.289878 1.087999 -0.898473 20 6 0 -0.109689 1.324635 0.696774 21 1 0 -0.134390 2.409025 0.897305 22 6 0 -1.287412 0.631201 0.415928 23 1 0 -2.257546 1.145295 0.387690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090598 0.000000 3 C 1.401464 2.226664 0.000000 4 H 2.220425 2.678848 1.092291 0.000000 5 C 1.483861 2.243427 2.324001 3.325034 0.000000 6 C 2.315672 3.338014 1.483919 2.239905 2.269013 7 O 2.353722 3.342418 2.358041 3.329013 1.407381 8 O 3.521912 4.522779 2.495870 2.922117 3.393563 9 O 2.498347 2.917543 3.530557 4.502573 1.219640 10 C 2.633899 2.623368 3.000646 3.343548 3.763519 11 H 3.264972 2.875979 3.805950 3.994185 4.454395 12 C 2.196094 2.469597 2.912896 3.659286 2.820992 13 H 2.597276 2.591654 3.669061 4.452045 2.926969 14 C 2.826336 3.532882 3.110220 4.003992 2.934834 15 H 2.765585 3.601296 3.161943 4.203360 2.296664 16 H 3.876950 4.467372 4.222401 5.076741 3.892069 17 C 3.253441 4.095445 2.839621 3.507168 3.608772 18 H 3.564915 4.563458 2.967043 3.690286 3.581533 19 H 4.310738 5.066945 3.895977 4.435257 4.686351 20 C 2.919155 3.588795 2.153397 2.396667 3.812971 21 H 3.662670 4.356934 2.549564 2.455068 4.515748 22 C 2.966837 3.211666 2.642198 2.679260 4.186239 23 H 3.727314 3.783609 3.276584 2.939878 5.073062 6 7 8 9 10 6 C 0.000000 7 O 1.404782 0.000000 8 O 1.218110 2.225107 0.000000 9 O 3.395623 2.232065 4.423906 0.000000 10 C 4.171871 4.510672 5.156549 4.515788 0.000000 11 H 5.093699 5.379410 6.123013 5.068858 1.099392 12 C 3.710226 3.648642 4.767336 3.397080 1.393101 13 H 4.395939 4.024699 5.521338 3.105146 2.165264 14 C 3.342848 3.233172 4.166976 3.544090 2.515184 15 H 2.988087 2.463161 3.807200 2.744885 3.374488 16 H 4.410908 4.205227 5.142754 4.279190 3.078229 17 C 2.962031 3.426808 3.454475 4.517712 2.874372 18 H 2.518653 2.973133 2.706647 4.488349 3.865836 19 H 4.028773 4.499362 4.358266 5.516216 3.370118 20 C 2.852616 3.754898 3.393046 4.910902 2.385211 21 H 3.015923 4.186580 3.185252 5.681338 3.391118 22 C 3.804829 4.553059 4.559481 5.181112 1.392674 23 H 4.532858 5.429018 5.188551 6.093153 2.166941 11 12 13 14 15 11 H 0.000000 12 C 2.171651 0.000000 13 H 2.504998 1.103085 0.000000 14 C 3.492540 1.493948 2.208952 0.000000 15 H 4.304523 2.153231 2.530905 1.125655 0.000000 16 H 3.914254 2.135076 2.564299 1.122804 1.805861 17 C 3.965441 2.511299 3.503901 1.511299 2.154526 18 H 4.964932 3.338903 4.229397 2.161154 2.254116 19 H 4.379178 3.181656 4.133779 2.159014 2.944036 20 C 3.388156 2.701375 3.794199 2.512366 3.196995 21 H 4.308691 3.793781 4.878141 3.492926 4.051124 22 C 2.165296 2.392066 3.390655 2.912422 3.782833 23 H 2.502222 3.390194 4.299001 4.008630 4.872092 16 17 18 19 20 16 H 0.000000 17 C 2.161701 0.000000 18 H 2.813136 1.123668 0.000000 19 H 2.260995 1.126128 1.802609 0.000000 20 C 3.326277 1.500992 2.171667 2.135321 0.000000 21 H 4.274291 2.216417 2.488745 2.645461 1.103052 22 C 3.593835 2.495618 3.418240 2.928948 1.395262 23 H 4.641737 3.474953 4.332291 3.773820 2.177381 21 22 23 21 H 0.000000 22 C 2.172980 0.000000 23 H 2.522799 1.098294 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 -0.333230 -0.735060 -1.071210 2 1 0 0.010865 -1.420534 -1.846536 3 6 0 -0.255796 0.663730 -1.109808 4 1 0 0.096339 1.254617 -1.958310 5 6 0 -1.491540 -1.088747 -0.213850 6 6 0 -1.353979 1.175751 -0.253161 7 8 0 -2.062544 0.093137 0.293916 8 8 0 -1.756062 2.283899 0.053643 9 8 0 -2.041997 -2.130500 0.101222 10 6 0 2.249322 -0.901082 -0.581016 11 1 0 2.816501 -1.579187 -1.234580 12 6 0 1.269454 -1.393513 0.278113 13 1 0 1.038666 -2.472143 0.287572 14 6 0 0.851793 -0.630255 1.492559 15 1 0 -0.242713 -0.801554 1.692093 16 1 0 1.411495 -1.034519 2.377993 17 6 0 1.096788 0.856762 1.379510 18 1 0 0.183742 1.411569 1.727601 19 1 0 1.931824 1.145221 2.077843 20 6 0 1.485819 1.284179 -0.005751 21 1 0 1.417027 2.365557 -0.212185 22 6 0 2.354187 0.478195 -0.742692 23 1 0 2.984178 0.898916 -1.537900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2277782 0.8771138 0.6756482 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 470.8786478341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999592 0.021655 0.001494 0.018541 Ang= 3.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.488128032989E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 -0.002772759 -0.008351018 -0.002034896 2 1 -0.000945708 -0.001084115 -0.000687515 3 6 -0.005130563 0.006550109 0.001315497 4 1 -0.000973712 0.001364350 -0.000515829 5 6 -0.000455668 -0.003863401 0.003035707 6 6 0.001767331 0.003736336 -0.001201310 7 8 0.003561259 -0.001828447 0.001976424 8 8 0.002972224 0.006287849 0.000591333 9 8 0.001351779 -0.002422001 -0.000753256 10 6 0.001519262 -0.005386686 -0.000757947 11 1 -0.000057616 -0.000692612 0.000142695 12 6 0.001270586 -0.001816100 -0.000440569 13 1 0.000562351 0.000543549 0.000387621 14 6 -0.003712506 -0.005833879 0.003339572 15 1 0.001224713 -0.002721317 -0.002884587 16 1 -0.000424321 -0.001428033 -0.000754936 17 6 -0.006063416 0.007744463 0.002274717 18 1 -0.001405480 0.001756761 0.000838471 19 1 -0.001233616 0.001549042 0.000619554 20 6 0.006443853 0.001302536 -0.005217439 21 1 0.000418398 -0.000945720 0.000089295 22 6 0.002419249 0.004725281 0.000692241 23 1 -0.000335640 0.000813054 -0.000054845 ------------------------------------------------------------------- Cartesian Forces: Max 0.008351018 RMS 0.002968753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010906177 RMS 0.001877567 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 12 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 --- -0.06387 0.00036 0.00443 0.00902 0.01617 Eigenvalues --- 0.01826 0.01950 0.01998 0.02305 0.02760 Eigenvalues --- 0.02897 0.03004 0.03508 0.03647 0.03943 Eigenvalues --- 0.04185 0.04427 0.04914 0.05281 0.05649 Eigenvalues --- 0.06488 0.06758 0.07142 0.07295 0.07998 Eigenvalues --- 0.08218 0.08751 0.08842 0.09807 0.10222 Eigenvalues --- 0.11574 0.11623 0.12973 0.14116 0.15675 Eigenvalues --- 0.15865 0.17584 0.18792 0.19324 0.25009 Eigenvalues --- 0.25343 0.26861 0.27828 0.31152 0.31315 Eigenvalues --- 0.31394 0.31463 0.31928 0.32636 0.32685 Eigenvalues --- 0.33033 0.33071 0.33584 0.33971 0.34082 Eigenvalues --- 0.34255 0.37108 0.42943 0.43848 0.48234 Eigenvalues --- 0.55160 0.96263 0.999311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 D2 D12 D10 1 0.52212 0.48181 0.17472 -0.16800 -0.16097 R10 D30 D29 D4 D52 1 0.16045 0.15984 0.14252 -0.14143 0.13903 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01021 -0.01059 -0.00003 -0.06387 2 R2 0.05890 -0.12513 0.00076 0.00036 3 R3 -0.00492 -0.01218 0.00136 0.00443 4 R4 -0.21893 0.52212 0.00115 0.00902 5 R5 0.01011 -0.01053 -0.00007 0.01617 6 R6 0.00207 -0.01737 0.00068 0.01826 7 R7 -0.23397 0.48181 0.00009 0.01950 8 R8 -0.00131 -0.01481 0.00017 0.01998 9 R9 0.00093 -0.01282 0.00012 0.02305 10 R10 0.41429 0.16045 0.00001 0.02760 11 R11 -0.00512 -0.01956 0.00018 0.02897 12 R12 0.00105 -0.01379 -0.00038 0.03004 13 R13 -0.00219 0.00609 -0.00069 0.03508 14 R14 0.05126 -0.06588 0.00078 0.03647 15 R15 -0.03180 0.10946 0.00036 0.03943 16 R16 0.00582 0.00216 -0.00018 0.04185 17 R17 0.02385 0.01453 -0.00030 0.04427 18 R18 0.00975 -0.00155 0.00023 0.04914 19 R19 -0.00138 0.00817 0.00016 0.05281 20 R20 0.00761 0.01051 -0.00021 0.05649 21 R21 -0.00094 0.00148 0.00086 0.06488 22 R22 -0.00233 0.01319 0.00022 0.06758 23 R23 0.01888 0.00807 -0.00030 0.07142 24 R24 0.00583 0.00008 -0.00002 0.07295 25 R25 0.05046 -0.06393 0.00039 0.07998 26 R26 -0.00212 0.00756 -0.00063 0.08218 27 A1 -0.05057 0.04031 -0.00090 0.08751 28 A2 -0.02317 0.02450 0.00314 0.08842 29 A3 0.11836 -0.10574 0.00038 0.09807 30 A4 -0.00884 0.01747 -0.00108 0.10222 31 A5 -0.00097 -0.00966 -0.00190 0.11574 32 A6 0.04558 -0.04823 -0.00027 0.11623 33 A7 -0.05304 0.05544 -0.00053 0.12973 34 A8 -0.00961 0.01375 -0.00009 0.14116 35 A9 0.00309 -0.01116 -0.00009 0.15675 36 A10 -0.03075 0.00651 -0.00092 0.15865 37 A11 0.11158 -0.08870 -0.00015 0.17584 38 A12 0.04848 -0.03413 -0.00016 0.18792 39 A13 0.00568 -0.01089 -0.00041 0.19324 40 A14 -0.00011 0.00728 0.00013 0.25009 41 A15 -0.02766 0.02288 0.00239 0.25343 42 A16 -0.00555 0.00446 -0.00176 0.26861 43 A17 0.05091 -0.00122 -0.00215 0.27828 44 A18 -0.01144 -0.04563 0.00872 0.31152 45 A19 0.00417 -0.00532 0.00026 0.31315 46 A20 -0.00262 0.00085 0.00281 0.31394 47 A21 -0.00156 0.00435 0.00268 0.31463 48 A22 0.00874 -0.01432 -0.00381 0.31928 49 A23 -0.00613 0.01655 0.00254 0.32636 50 A24 0.02512 -0.02104 0.00073 0.32685 51 A25 -0.01762 0.00350 0.00222 0.33033 52 A26 0.05578 -0.04978 0.00162 0.33071 53 A27 0.00255 -0.03857 0.01011 0.33584 54 A28 0.09695 -0.05141 -0.00280 0.33971 55 A29 -0.01159 0.02700 -0.00028 0.34082 56 A30 -0.04434 0.02931 -0.00153 0.34255 57 A31 -0.00021 -0.00585 -0.00060 0.37108 58 A32 0.00525 -0.00971 0.00064 0.42943 59 A33 0.00256 -0.00149 -0.00724 0.43848 60 A34 -0.01990 0.02116 0.00577 0.48234 61 A35 -0.00432 0.00089 0.01316 0.55160 62 A36 0.01431 0.00772 0.00390 0.96263 63 A37 0.00283 -0.01980 0.00824 0.99931 64 A38 -0.13844 0.05987 0.000001000.00000 65 A39 0.00477 0.00848 0.000001000.00000 66 A40 0.00133 -0.01734 0.000001000.00000 67 A41 -0.00992 0.00985 0.000001000.00000 68 A42 0.00349 -0.00903 0.000001000.00000 69 A43 -0.00141 0.01768 0.000001000.00000 70 A44 0.00253 -0.01178 0.000001000.00000 71 A45 0.06263 -0.04527 0.000001000.00000 72 A46 0.01329 -0.04589 0.000001000.00000 73 A47 0.06997 -0.03270 0.000001000.00000 74 A48 -0.00314 0.02729 0.000001000.00000 75 A49 -0.04505 0.03372 0.000001000.00000 76 A50 -0.01505 -0.00811 0.000001000.00000 77 A51 -0.01808 0.01790 0.000001000.00000 78 A52 0.02563 -0.02879 0.000001000.00000 79 A53 -0.00637 0.00894 0.000001000.00000 80 D1 -0.00432 0.03856 0.000001000.00000 81 D2 -0.18029 0.17472 0.000001000.00000 82 D3 -0.12808 0.13728 0.000001000.00000 83 D4 0.17494 -0.14143 0.000001000.00000 84 D5 -0.00103 -0.00528 0.000001000.00000 85 D6 0.05118 -0.04272 0.000001000.00000 86 D7 0.12794 -0.09053 0.000001000.00000 87 D8 -0.04802 0.04562 0.000001000.00000 88 D9 0.00418 0.00818 0.000001000.00000 89 D10 0.17894 -0.16097 0.000001000.00000 90 D11 0.17960 -0.12792 0.000001000.00000 91 D12 0.13484 -0.16800 0.000001000.00000 92 D13 0.00253 0.01212 0.000001000.00000 93 D14 0.00319 0.04517 0.000001000.00000 94 D15 -0.04157 0.00508 0.000001000.00000 95 D16 0.01655 -0.01212 0.000001000.00000 96 D17 0.01720 0.02093 0.000001000.00000 97 D18 -0.00612 -0.02662 0.000001000.00000 98 D19 -0.00510 -0.04013 0.000001000.00000 99 D20 -0.02894 -0.01238 0.000001000.00000 100 D21 0.00327 -0.02717 0.000001000.00000 101 D22 0.00428 -0.04068 0.000001000.00000 102 D23 -0.01956 -0.01293 0.000001000.00000 103 D24 -0.00347 -0.02593 0.000001000.00000 104 D25 -0.00245 -0.03945 0.000001000.00000 105 D26 -0.02629 -0.01170 0.000001000.00000 106 D27 -0.00082 -0.00307 0.000001000.00000 107 D28 -0.00006 0.01425 0.000001000.00000 108 D29 -0.17431 0.14252 0.000001000.00000 109 D30 -0.17355 0.15984 0.000001000.00000 110 D31 -0.02110 0.01861 0.000001000.00000 111 D32 -0.02034 0.03594 0.000001000.00000 112 D33 0.00890 -0.03123 0.000001000.00000 113 D34 -0.00753 -0.03531 0.000001000.00000 114 D35 -0.00838 -0.01302 0.000001000.00000 115 D36 0.02000 -0.05238 0.000001000.00000 116 D37 0.00357 -0.05645 0.000001000.00000 117 D38 0.00271 -0.03416 0.000001000.00000 118 D39 0.02101 -0.03521 0.000001000.00000 119 D40 0.00458 -0.03929 0.000001000.00000 120 D41 0.00372 -0.01700 0.000001000.00000 121 D42 -0.00252 -0.01481 0.000001000.00000 122 D43 -0.00311 -0.04105 0.000001000.00000 123 D44 -0.01556 0.01156 0.000001000.00000 124 D45 0.07581 -0.00971 0.000001000.00000 125 D46 0.06672 0.00565 0.000001000.00000 126 D47 0.06743 -0.00525 0.000001000.00000 127 D48 0.00222 0.01094 0.000001000.00000 128 D49 0.00161 -0.00275 0.000001000.00000 129 D50 -0.03251 0.05178 0.000001000.00000 130 D51 0.00177 -0.01867 0.000001000.00000 131 D52 -0.17495 0.13903 0.000001000.00000 132 D53 -0.02086 0.04303 0.000001000.00000 133 D54 0.01342 -0.02742 0.000001000.00000 134 D55 -0.16330 0.13028 0.000001000.00000 135 D56 -0.01293 -0.03086 0.000001000.00000 136 D57 -0.02004 -0.01896 0.000001000.00000 137 D58 -0.02144 -0.02587 0.000001000.00000 138 D59 -0.02855 -0.01398 0.000001000.00000 139 D60 0.09214 0.00066 0.000001000.00000 140 D61 0.09132 -0.00449 0.000001000.00000 141 D62 0.08359 -0.01680 0.000001000.00000 142 D63 0.20952 -0.08433 0.000001000.00000 143 D64 0.20870 -0.08948 0.000001000.00000 144 D65 0.20097 -0.10178 0.000001000.00000 145 D66 0.03791 0.07345 0.000001000.00000 146 D67 0.03709 0.06830 0.000001000.00000 147 D68 0.02936 0.05599 0.000001000.00000 148 D69 -0.02377 -0.06411 0.000001000.00000 149 D70 -0.02715 -0.05771 0.000001000.00000 150 D71 -0.03563 -0.03890 0.000001000.00000 151 D72 -0.07284 0.02831 0.000001000.00000 152 D73 -0.06527 0.01253 0.000001000.00000 153 D74 -0.06754 -0.00797 0.000001000.00000 154 D75 -0.07653 0.02088 0.000001000.00000 155 D76 -0.06896 0.00509 0.000001000.00000 156 D77 -0.07123 -0.01541 0.000001000.00000 157 D78 -0.08096 0.02643 0.000001000.00000 158 D79 -0.07339 0.01064 0.000001000.00000 159 D80 -0.07566 -0.00986 0.000001000.00000 160 D81 0.00702 0.04843 0.000001000.00000 161 D82 0.05553 -0.02071 0.000001000.00000 162 D83 -0.09981 0.10424 0.000001000.00000 163 D84 0.00910 0.01673 0.000001000.00000 164 D85 0.05762 -0.05241 0.000001000.00000 165 D86 -0.09773 0.07254 0.000001000.00000 166 D87 0.00420 0.02478 0.000001000.00000 167 D88 0.05271 -0.04436 0.000001000.00000 168 D89 -0.10263 0.08058 0.000001000.00000 169 D90 0.04672 -0.02274 0.000001000.00000 170 D91 0.05710 -0.03852 0.000001000.00000 171 D92 0.15122 -0.08752 0.000001000.00000 172 D93 0.16161 -0.10331 0.000001000.00000 173 D94 -0.00893 0.05268 0.000001000.00000 174 D95 0.00145 0.03689 0.000001000.00000 RFO step: Lambda0=1.077022768D-08 Lambda=-2.22351362D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02644463 RMS(Int)= 0.00077818 Iteration 2 RMS(Cart)= 0.00078689 RMS(Int)= 0.00032621 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00032621 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06093 0.00127 0.00000 0.00330 0.00330 2.06423 R2 2.64838 0.01091 0.00000 0.01952 0.01948 2.66786 R3 2.80409 0.00355 0.00000 0.00680 0.00680 2.81089 R4 4.15002 -0.00035 0.00000 -0.01818 -0.01792 4.13209 R5 2.06413 0.00147 0.00000 0.00274 0.00274 2.06687 R6 2.80420 0.00660 0.00000 0.01405 0.01378 2.81798 R7 4.06933 0.00081 0.00000 0.00786 0.00740 4.07673 R8 2.65956 0.00551 0.00000 0.00756 0.00753 2.66709 R9 2.30479 0.00256 0.00000 0.00162 0.00162 2.30641 R10 4.34007 0.00109 0.00000 0.08550 0.08565 4.42572 R11 2.65465 0.00674 0.00000 0.01114 0.01066 2.66531 R12 2.30189 0.00696 0.00000 0.00534 0.00534 2.30724 R13 2.07755 0.00041 0.00000 0.00041 0.00041 2.07796 R14 2.63258 -0.00110 0.00000 -0.00316 -0.00314 2.62944 R15 2.63177 0.00680 0.00000 0.01009 0.01024 2.64201 R16 2.08453 -0.00046 0.00000 -0.00170 -0.00170 2.08283 R17 2.82315 -0.00305 0.00000 -0.00931 -0.00952 2.81363 R18 2.12718 0.00048 0.00000 -0.00086 -0.00040 2.12678 R19 2.12179 0.00106 0.00000 0.00483 0.00483 2.12662 R20 2.85594 0.01012 0.00000 0.02485 0.02511 2.88105 R21 2.12343 0.00004 0.00000 0.00015 0.00015 2.12357 R22 2.12807 -0.00028 0.00000 -0.00060 -0.00060 2.12747 R23 2.83646 -0.00854 0.00000 -0.02601 -0.02581 2.81066 R24 2.08447 -0.00092 0.00000 -0.00253 -0.00253 2.08194 R25 2.63666 -0.00099 0.00000 -0.00456 -0.00444 2.63222 R26 2.07548 0.00068 0.00000 0.00154 0.00154 2.07702 A1 2.20225 0.00033 0.00000 -0.00051 -0.00056 2.20169 A2 2.10277 0.00001 0.00000 -0.00119 -0.00084 2.10193 A3 1.58889 -0.00025 0.00000 -0.00860 -0.00848 1.58041 A4 1.87229 -0.00017 0.00000 -0.00118 -0.00147 1.87082 A5 1.85028 -0.00009 0.00000 0.01011 0.01004 1.86031 A6 1.71450 0.00001 0.00000 0.00562 0.00555 1.72004 A7 2.18846 0.00033 0.00000 0.00394 0.00383 2.19229 A8 1.86252 0.00028 0.00000 0.00179 0.00202 1.86454 A9 1.89457 -0.00059 0.00000 -0.00688 -0.00707 1.88750 A10 2.09482 -0.00015 0.00000 0.00149 0.00134 2.09616 A11 1.55247 0.00011 0.00000 0.00395 0.00433 1.55680 A12 1.77536 -0.00043 0.00000 -0.01133 -0.01175 1.76361 A13 1.90181 -0.00042 0.00000 -0.00060 -0.00072 1.90109 A14 2.35345 0.00012 0.00000 0.00045 0.00030 2.35375 A15 1.59603 -0.00117 0.00000 0.00663 0.00574 1.60177 A16 2.02748 0.00032 0.00000 0.00064 0.00077 2.02826 A17 1.38594 0.00045 0.00000 0.05087 0.05136 1.43730 A18 1.70908 0.00019 0.00000 -0.05715 -0.05693 1.65215 A19 1.90941 -0.00240 0.00000 -0.00680 -0.00696 1.90245 A20 2.35122 0.00059 0.00000 0.00187 0.00195 2.35317 A21 2.02251 0.00181 0.00000 0.00496 0.00504 2.02756 A22 1.87762 0.00272 0.00000 0.00776 0.00784 1.88547 A23 2.10768 -0.00066 0.00000 -0.00230 -0.00219 2.10549 A24 2.09787 0.00062 0.00000 0.00230 0.00237 2.10024 A25 2.06534 0.00006 0.00000 0.00013 -0.00003 2.06532 A26 1.59922 0.00000 0.00000 0.00716 0.00733 1.60654 A27 1.71708 -0.00012 0.00000 -0.00263 -0.00236 1.71472 A28 1.71354 0.00025 0.00000 0.00949 0.00908 1.72262 A29 2.09219 0.00077 0.00000 0.00675 0.00679 2.09898 A30 2.11457 -0.00127 0.00000 -0.01398 -0.01397 2.10060 A31 2.01985 0.00044 0.00000 0.00209 0.00194 2.02179 A32 1.91578 0.00039 0.00000 0.00681 0.00568 1.92146 A33 1.89415 -0.00082 0.00000 -0.01531 -0.01466 1.87949 A34 1.97857 -0.00033 0.00000 0.00314 0.00246 1.98102 A35 1.86514 -0.00072 0.00000 -0.00776 -0.00806 1.85708 A36 1.89717 0.00052 0.00000 0.00982 0.01136 1.90853 A37 1.90969 0.00093 0.00000 0.00258 0.00231 1.91200 A38 1.98301 -0.00015 0.00000 -0.04620 -0.04656 1.93645 A39 1.90807 0.00104 0.00000 0.01152 0.01177 1.91984 A40 1.90271 0.00074 0.00000 0.00890 0.00897 1.91168 A41 1.97277 0.00143 0.00000 0.00645 0.00599 1.97876 A42 1.85870 0.00038 0.00000 0.00071 0.00041 1.85911 A43 1.93467 -0.00175 0.00000 -0.01493 -0.01481 1.91986 A44 1.88302 -0.00191 0.00000 -0.01292 -0.01287 1.87015 A45 1.75332 0.00063 0.00000 -0.00632 -0.00675 1.74657 A46 1.70729 -0.00024 0.00000 0.00142 0.00140 1.70869 A47 1.63697 -0.00040 0.00000 -0.00300 -0.00271 1.63425 A48 2.02163 0.00019 0.00000 -0.00179 -0.00162 2.02001 A49 2.07632 -0.00087 0.00000 0.00198 0.00184 2.07816 A50 2.10166 0.00070 0.00000 0.00327 0.00325 2.10491 A51 2.05321 0.00100 0.00000 0.00657 0.00651 2.05972 A52 2.10207 0.00006 0.00000 0.00011 0.00016 2.10223 A53 2.11546 -0.00103 0.00000 -0.00584 -0.00584 2.10962 D1 0.08188 -0.00011 0.00000 -0.01981 -0.01983 0.06205 D2 2.67662 0.00067 0.00000 -0.00642 -0.00631 2.67031 D3 -1.70528 0.00005 0.00000 -0.02150 -0.02179 -1.72708 D4 -2.57654 -0.00045 0.00000 -0.01336 -0.01351 -2.59005 D5 0.01821 0.00034 0.00000 0.00003 0.00001 0.01822 D6 1.91949 -0.00029 0.00000 -0.01505 -0.01548 1.90401 D7 1.88805 -0.00036 0.00000 -0.02315 -0.02310 1.86495 D8 -1.80039 0.00042 0.00000 -0.00976 -0.00959 -1.80997 D9 0.10089 -0.00020 0.00000 -0.02484 -0.02507 0.07582 D10 -2.73158 -0.00051 0.00000 0.01865 0.01855 -2.71303 D11 0.37548 0.00032 0.00000 0.03746 0.03756 0.41304 D12 2.16764 -0.00059 0.00000 -0.03748 -0.03776 2.12988 D13 -0.04018 -0.00008 0.00000 0.01287 0.01277 -0.02741 D14 3.06688 0.00074 0.00000 0.03168 0.03178 3.09866 D15 -1.42415 -0.00017 0.00000 -0.04327 -0.04354 -1.46768 D16 1.87423 -0.00022 0.00000 0.02563 0.02536 1.89959 D17 -1.30190 0.00061 0.00000 0.04444 0.04437 -1.25753 D18 1.11638 0.00070 0.00000 0.02309 0.02317 1.13956 D19 -0.98711 -0.00008 0.00000 0.01519 0.01517 -0.97194 D20 -3.04096 -0.00057 0.00000 0.01135 0.01152 -3.02944 D21 -1.12245 0.00046 0.00000 0.02438 0.02454 -1.09791 D22 3.05724 -0.00032 0.00000 0.01648 0.01654 3.07378 D23 1.00340 -0.00081 0.00000 0.01264 0.01289 1.01628 D24 -3.05474 0.00066 0.00000 0.02094 0.02137 -3.03337 D25 1.12495 -0.00011 0.00000 0.01304 0.01337 1.13832 D26 -0.92890 -0.00060 0.00000 0.00921 0.00972 -0.91918 D27 0.00945 -0.00047 0.00000 -0.01297 -0.01279 -0.00334 D28 -3.12255 -0.00056 0.00000 -0.01717 -0.01728 -3.13983 D29 2.63939 0.00043 0.00000 0.00047 0.00075 2.64014 D30 -0.49261 0.00035 0.00000 -0.00374 -0.00374 -0.49635 D31 -1.97456 0.00026 0.00000 -0.00127 -0.00083 -1.97539 D32 1.17663 0.00018 0.00000 -0.00548 -0.00533 1.17131 D33 -1.14898 0.00055 0.00000 0.01703 0.01710 -1.13189 D34 3.07118 0.00026 0.00000 0.02012 0.02011 3.09129 D35 0.95207 -0.00033 0.00000 0.01715 0.01710 0.96918 D36 2.91386 0.00029 0.00000 0.01277 0.01285 2.92671 D37 0.85084 0.00000 0.00000 0.01586 0.01586 0.86670 D38 -1.26827 -0.00060 0.00000 0.01289 0.01286 -1.25541 D39 0.81101 0.00045 0.00000 0.01147 0.01168 0.82269 D40 -1.25201 0.00017 0.00000 0.01456 0.01469 -1.23732 D41 2.91206 -0.00043 0.00000 0.01159 0.01169 2.92375 D42 0.04574 -0.00012 0.00000 -0.02059 -0.02051 0.02523 D43 -3.06858 -0.00077 0.00000 -0.03545 -0.03552 -3.10410 D44 1.57940 -0.00114 0.00000 0.00452 0.00361 1.58301 D45 -0.13344 0.00031 0.00000 0.07008 0.06942 -0.06403 D46 -2.03633 0.00053 0.00000 0.07387 0.07237 -1.96396 D47 2.23497 0.00020 0.00000 0.06181 0.06212 2.29709 D48 -0.03453 0.00038 0.00000 0.02084 0.02067 -0.01386 D49 3.09949 0.00045 0.00000 0.02416 0.02422 3.12370 D50 -1.78387 0.00024 0.00000 -0.00284 -0.00324 -1.78712 D51 -0.02752 0.00021 0.00000 -0.00075 -0.00066 -0.02818 D52 2.74398 0.00013 0.00000 -0.01648 -0.01632 2.72766 D53 1.19023 0.00044 0.00000 -0.00170 -0.00200 1.18823 D54 2.94659 0.00040 0.00000 0.00039 0.00059 2.94717 D55 -0.56510 0.00032 0.00000 -0.01533 -0.01507 -0.58018 D56 3.00025 0.00025 0.00000 -0.00385 -0.00392 2.99633 D57 0.02548 0.00012 0.00000 -0.00889 -0.00899 0.01649 D58 0.02518 0.00019 0.00000 -0.00454 -0.00472 0.02046 D59 -2.94960 0.00005 0.00000 -0.00957 -0.00978 -2.95938 D60 0.86648 0.00112 0.00000 0.05954 0.06031 0.92679 D61 2.89907 0.00002 0.00000 0.04531 0.04550 2.94457 D62 -1.25862 0.00040 0.00000 0.03973 0.03962 -1.21900 D63 2.55801 0.00101 0.00000 0.07094 0.07147 2.62947 D64 -1.69259 -0.00010 0.00000 0.05672 0.05666 -1.63593 D65 0.43291 0.00028 0.00000 0.05114 0.05078 0.48369 D66 -0.93919 0.00101 0.00000 0.05696 0.05764 -0.88155 D67 1.09339 -0.00009 0.00000 0.04274 0.04284 1.13623 D68 -3.06429 0.00029 0.00000 0.03715 0.03695 -3.02734 D69 -0.57846 -0.00078 0.00000 -0.06397 -0.06318 -0.64164 D70 -2.62922 0.00038 0.00000 -0.04503 -0.04428 -2.67350 D71 1.59460 -0.00059 0.00000 -0.04899 -0.04850 1.54611 D72 2.33592 -0.00050 0.00000 -0.06547 -0.06576 2.27017 D73 -1.92183 0.00095 0.00000 -0.05326 -0.05345 -1.97528 D74 0.17208 -0.00002 0.00000 -0.05929 -0.05964 0.11244 D75 0.20046 -0.00115 0.00000 -0.08345 -0.08318 0.11728 D76 2.22589 0.00030 0.00000 -0.07123 -0.07087 2.15502 D77 -1.96339 -0.00068 0.00000 -0.07726 -0.07706 -2.04044 D78 -1.83047 -0.00110 0.00000 -0.08111 -0.08122 -1.91169 D79 0.19496 0.00035 0.00000 -0.06890 -0.06891 0.12605 D80 2.28887 -0.00063 0.00000 -0.07493 -0.07510 2.21377 D81 1.05387 0.00014 0.00000 0.03673 0.03695 1.09082 D82 2.87020 0.00026 0.00000 0.03436 0.03440 2.90461 D83 -0.69691 0.00048 0.00000 0.04346 0.04364 -0.65327 D84 -1.09532 -0.00096 0.00000 0.02822 0.02842 -1.06690 D85 0.72102 -0.00083 0.00000 0.02585 0.02587 0.74689 D86 -2.84609 -0.00062 0.00000 0.03495 0.03511 -2.81099 D87 -3.12417 0.00066 0.00000 0.04308 0.04308 -3.08108 D88 -1.30783 0.00079 0.00000 0.04071 0.04053 -1.26730 D89 1.40824 0.00100 0.00000 0.04981 0.04977 1.45802 D90 -1.20351 -0.00034 0.00000 0.00271 0.00276 -1.20075 D91 1.76992 -0.00009 0.00000 0.00840 0.00846 1.77838 D92 0.61438 -0.00002 0.00000 -0.00598 -0.00629 0.60809 D93 -2.69538 0.00023 0.00000 -0.00029 -0.00059 -2.69597 D94 -2.97264 0.00005 0.00000 0.00227 0.00219 -2.97046 D95 0.00078 0.00030 0.00000 0.00796 0.00789 0.00867 Item Value Threshold Converged? Maximum Force 0.010906 0.000450 NO RMS Force 0.001878 0.000300 NO Maximum Displacement 0.126866 0.001800 NO RMS Displacement 0.026651 0.001200 NO Predicted change in Energy=-1.278860D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079570 -0.754470 2.748905 2 1 0 -0.961917 -1.375558 2.918992 3 6 0 -0.042849 0.656816 2.744685 4 1 0 -0.886693 1.316486 2.966109 5 6 0 1.267085 -1.228020 3.167001 6 6 0 1.339910 1.053919 3.137104 7 8 0 2.102343 -0.109073 3.372556 8 8 0 1.918250 2.117765 3.293439 9 8 0 1.769998 -2.321025 3.372030 10 6 0 -1.223529 -0.763281 0.376959 11 1 0 -2.149275 -1.350484 0.291360 12 6 0 -0.011602 -1.386962 0.656873 13 1 0 0.027526 -2.475983 0.822157 14 6 0 1.273417 -0.742929 0.268541 15 1 0 2.089311 -1.047128 0.981562 16 1 0 1.566602 -1.145895 -0.740468 17 6 0 1.197010 0.778527 0.207701 18 1 0 2.046481 1.229542 0.788896 19 1 0 1.321742 1.119329 -0.858012 20 6 0 -0.098344 1.324218 0.693956 21 1 0 -0.118035 2.408521 0.888060 22 6 0 -1.273704 0.633563 0.408069 23 1 0 -2.238903 1.157391 0.362923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092344 0.000000 3 C 1.411770 2.237322 0.000000 4 H 2.233268 2.693507 1.093740 0.000000 5 C 1.487459 2.247604 2.333856 3.339705 0.000000 6 C 2.331501 3.353855 1.491210 2.248542 2.283297 7 O 2.359284 3.346549 2.362764 3.336428 1.411365 8 O 3.540839 4.543003 2.506275 2.935456 3.410906 9 O 2.502655 2.926177 3.542247 4.522640 1.220500 10 C 2.633410 2.627786 3.002800 3.338051 3.768749 11 H 3.267787 2.883556 3.805928 3.982603 4.467193 12 C 2.186610 2.453653 2.921808 3.661555 2.821532 13 H 2.586007 2.566447 3.676343 4.451421 2.931247 14 C 2.825405 3.524462 3.134188 4.022952 2.938779 15 H 2.813040 3.629256 3.249328 4.287388 2.341991 16 H 3.877992 4.453965 4.241036 5.081406 3.919792 17 C 3.230705 4.080704 2.826367 3.498576 3.576115 18 H 3.506855 4.513792 2.918634 3.653947 3.507485 19 H 4.299378 5.070042 3.880136 4.420403 4.659803 20 C 2.923032 3.603517 2.157312 2.405043 3.807133 21 H 3.669977 4.376765 2.553660 2.470154 4.509607 22 C 2.971885 3.230869 2.641083 2.675767 4.187218 23 H 3.743105 3.818378 3.278112 2.937747 5.083796 6 7 8 9 10 6 C 0.000000 7 O 1.410422 0.000000 8 O 1.220936 2.235835 0.000000 9 O 3.410340 2.236780 4.441960 0.000000 10 C 4.182325 4.523606 5.164984 4.512009 0.000000 11 H 5.104295 5.395472 6.130741 5.078698 1.099609 12 C 3.733100 3.671062 4.791547 3.379149 1.391437 13 H 4.420582 4.051131 5.548387 3.092260 2.167185 14 C 3.385520 3.274722 4.213003 3.516905 2.499382 15 H 3.101994 2.568457 3.923084 2.727474 3.379501 16 H 4.463871 4.275394 5.200725 4.281932 3.029830 17 C 2.945788 3.409365 3.440280 4.466376 2.874862 18 H 2.458489 2.910380 2.660474 4.399494 3.851493 19 H 3.995694 4.473927 4.311293 5.470853 3.398203 20 C 2.847914 3.751299 3.384329 4.893933 2.392526 21 H 3.003123 4.176251 3.164940 5.665984 3.397597 22 C 3.802014 4.553831 4.551570 5.174821 1.398091 23 H 4.529315 5.432148 5.176115 6.101261 2.172593 11 12 13 14 15 11 H 0.000000 12 C 2.169003 0.000000 13 H 2.507380 1.102188 0.000000 14 C 3.476272 1.488911 2.205042 0.000000 15 H 4.305115 2.152846 2.513562 1.125441 0.000000 16 H 3.861899 2.121651 2.565090 1.125361 1.802323 17 C 3.967028 2.520286 3.512419 1.524588 2.174414 18 H 4.950600 3.331550 4.219976 2.181522 2.285209 19 H 4.412368 3.217791 4.174235 2.177031 2.943931 20 C 3.394471 2.712821 3.804446 2.517103 3.239110 21 H 4.314175 3.804006 4.887117 3.500226 4.101540 22 C 2.171794 2.395271 3.396166 2.898625 3.803089 23 H 2.510497 3.394261 4.306856 3.994561 4.896535 16 17 18 19 20 16 H 0.000000 17 C 2.176929 0.000000 18 H 2.865648 1.123745 0.000000 19 H 2.281449 1.125810 1.802692 0.000000 20 C 3.306218 1.487335 2.149012 2.113582 0.000000 21 H 4.257226 2.202070 2.466770 2.604562 1.101715 22 C 3.543013 2.483061 3.394679 2.928357 1.392913 23 H 4.583062 3.460221 4.307107 3.764349 2.172420 21 22 23 21 H 0.000000 22 C 2.171736 0.000000 23 H 2.517772 1.099110 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 -0.317811 -0.732496 -1.080187 2 1 0 0.034530 -1.407998 -1.862982 3 6 0 -0.264264 0.677919 -1.111128 4 1 0 0.089177 1.283531 -1.950520 5 6 0 -1.473776 -1.109849 -0.223517 6 6 0 -1.376552 1.171234 -0.249059 7 8 0 -2.075552 0.064740 0.276641 8 8 0 -1.789796 2.273148 0.076058 9 8 0 -1.991484 -2.164114 0.108329 10 6 0 2.267736 -0.851510 -0.594767 11 1 0 2.853377 -1.499805 -1.262507 12 6 0 1.294980 -1.389572 0.242092 13 1 0 1.083316 -2.471097 0.224245 14 6 0 0.881854 -0.667746 1.477062 15 1 0 -0.189679 -0.906914 1.724516 16 1 0 1.500991 -1.065132 2.328645 17 6 0 1.053408 0.844282 1.383750 18 1 0 0.106672 1.358891 1.702608 19 1 0 1.855531 1.176996 2.100234 20 6 0 1.454311 1.310198 0.029362 21 1 0 1.364774 2.393545 -0.149857 22 6 0 2.343394 0.539267 -0.715892 23 1 0 2.976292 0.997438 -1.488914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214098 0.8797926 0.6736502 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 470.5067859583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.007151 0.000454 -0.008690 Ang= -1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499728610363E-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 0.000827846 0.001707949 -0.000231178 2 1 0.000130240 0.000198552 -0.000424883 3 6 0.000170514 -0.001743396 0.001905664 4 1 0.000322785 -0.000107963 -0.000509880 5 6 -0.000691935 0.001748484 0.001152846 6 6 -0.000420549 -0.000996986 -0.000428750 7 8 -0.000611785 0.000202451 -0.000001244 8 8 -0.000605794 -0.001447408 -0.000135085 9 8 0.000263715 0.000559466 -0.000475147 10 6 -0.001785644 0.001370101 -0.000474944 11 1 -0.000192296 0.000084488 0.000189125 12 6 0.000790462 -0.000619883 0.000829517 13 1 0.000259262 -0.000095083 0.000472242 14 6 0.000919231 0.002170140 0.000188953 15 1 0.000274160 -0.000722378 -0.001740277 16 1 -0.000184275 0.000569148 -0.000115677 17 6 0.002113621 -0.002107496 0.000306025 18 1 0.000480448 -0.000370018 -0.000056457 19 1 0.000394261 -0.000506089 -0.000191232 20 6 -0.000245868 0.001367799 -0.000641352 21 1 -0.000307583 0.000402601 0.000539963 22 6 -0.001651389 -0.001593050 -0.000212859 23 1 -0.000249426 -0.000071429 0.000054629 ------------------------------------------------------------------- Cartesian Forces: Max 0.002170140 RMS 0.000898790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002705753 RMS 0.000513276 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 12 13 14 15 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 --- -0.05322 -0.00269 0.00360 0.01032 0.01414 Eigenvalues --- 0.01825 0.01915 0.01971 0.02248 0.02758 Eigenvalues --- 0.02889 0.03040 0.03523 0.03616 0.03949 Eigenvalues --- 0.04089 0.04410 0.04897 0.05240 0.05614 Eigenvalues --- 0.06489 0.06778 0.07101 0.07294 0.07963 Eigenvalues --- 0.08206 0.08716 0.08948 0.09840 0.10242 Eigenvalues --- 0.11552 0.11593 0.12873 0.14077 0.15688 Eigenvalues --- 0.15876 0.17628 0.18845 0.19325 0.25008 Eigenvalues --- 0.25372 0.26853 0.27856 0.31281 0.31317 Eigenvalues --- 0.31410 0.31484 0.31956 0.32648 0.32690 Eigenvalues --- 0.33045 0.33081 0.33834 0.34016 0.34084 Eigenvalues --- 0.34270 0.37136 0.42977 0.43964 0.48366 Eigenvalues --- 0.55372 0.96280 1.000261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 D30 D12 D29 1 0.52206 0.48910 0.19117 -0.16998 0.16558 D4 D55 D52 D2 D10 1 -0.16389 0.13920 0.13596 0.13511 -0.13254 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01090 -0.01014 0.00046 -0.05322 2 R2 0.06068 -0.11656 0.00137 -0.00269 3 R3 -0.00403 -0.01105 0.00040 0.00360 4 R4 -0.23579 0.52206 0.00095 0.01032 5 R5 0.01074 -0.01017 0.00027 0.01414 6 R6 0.00168 -0.01696 0.00043 0.01825 7 R7 -0.25121 0.48910 0.00004 0.01915 8 R8 -0.00167 -0.01495 0.00028 0.01971 9 R9 0.00078 -0.01332 0.00007 0.02248 10 R10 0.39090 0.06258 -0.00003 0.02758 11 R11 -0.00634 -0.01702 0.00005 0.02889 12 R12 0.00074 -0.01265 -0.00016 0.03040 13 R13 -0.00239 0.00552 -0.00022 0.03523 14 R14 0.05328 -0.06923 0.00001 0.03616 15 R15 -0.03269 0.10217 -0.00023 0.03949 16 R16 0.00631 0.00109 -0.00012 0.04089 17 R17 0.02416 0.00841 -0.00020 0.04410 18 R18 0.01028 -0.00174 0.00001 0.04897 19 R19 -0.00177 0.00533 -0.00011 0.05240 20 R20 0.00698 0.01337 -0.00003 0.05614 21 R21 -0.00104 0.00076 0.00013 0.06489 22 R22 -0.00249 0.01035 -0.00036 0.06778 23 R23 0.02200 -0.00708 0.00010 0.07101 24 R24 0.00636 -0.00173 -0.00021 0.07294 25 R25 0.05312 -0.06583 -0.00021 0.07963 26 R26 -0.00233 0.00650 -0.00058 0.08206 27 A1 -0.05272 0.04207 0.00009 0.08716 28 A2 -0.02260 0.02022 -0.00086 0.08948 29 A3 0.11821 -0.10560 0.00055 0.09840 30 A4 -0.01057 0.01604 -0.00010 0.10242 31 A5 0.00040 -0.00632 0.00047 0.11552 32 A6 0.04940 -0.04132 -0.00048 0.11593 33 A7 -0.05398 0.05526 -0.00048 0.12873 34 A8 -0.00886 0.01309 0.00006 0.14077 35 A9 0.00403 -0.01518 -0.00007 0.15688 36 A10 -0.02991 0.00287 0.00024 0.15876 37 A11 0.11227 -0.09059 0.00025 0.17628 38 A12 0.05008 -0.02263 -0.00002 0.18845 39 A13 0.00638 -0.00961 -0.00045 0.19325 40 A14 -0.00091 0.00454 -0.00004 0.25008 41 A15 -0.03519 0.02335 -0.00095 0.25372 42 A16 -0.00546 0.00551 0.00059 0.26853 43 A17 0.05451 0.02774 0.00053 0.27856 44 A18 -0.00729 -0.07026 0.00143 0.31281 45 A19 0.00411 -0.00502 -0.00044 0.31317 46 A20 -0.00279 0.00124 -0.00077 0.31410 47 A21 -0.00133 0.00368 -0.00091 0.31484 48 A22 0.00902 -0.01371 -0.00077 0.31956 49 A23 -0.00586 0.01533 -0.00045 0.32648 50 A24 0.02630 -0.01964 -0.00037 0.32690 51 A25 -0.01839 0.00507 -0.00024 0.33045 52 A26 0.05856 -0.04571 -0.00039 0.33081 53 A27 0.00935 -0.02494 0.00265 0.33834 54 A28 0.09309 -0.06431 0.00102 0.34016 55 A29 -0.01287 0.02585 0.00039 0.34084 56 A30 -0.04586 0.03032 0.00097 0.34270 57 A31 -0.00175 -0.00537 0.00029 0.37136 58 A32 0.00182 -0.01804 0.00044 0.42977 59 A33 0.00529 0.00191 0.00317 0.43964 60 A34 -0.02189 0.02439 -0.00265 0.48366 61 A35 -0.00434 0.00699 -0.00162 0.55372 62 A36 0.01787 -0.00607 -0.00094 0.96280 63 A37 0.00200 -0.01009 -0.00177 1.00026 64 A38 -0.13036 0.09082 0.000001000.00000 65 A39 0.00468 0.00359 0.000001000.00000 66 A40 0.00065 -0.00245 0.000001000.00000 67 A41 -0.01074 0.00953 0.000001000.00000 68 A42 0.00379 -0.01197 0.000001000.00000 69 A43 -0.00141 0.00842 0.000001000.00000 70 A44 0.00390 -0.00891 0.000001000.00000 71 A45 0.06114 -0.04686 0.000001000.00000 72 A46 0.01795 -0.02704 0.000001000.00000 73 A47 0.07087 -0.03916 0.000001000.00000 74 A48 -0.00287 0.02238 0.000001000.00000 75 A49 -0.04493 0.03637 0.000001000.00000 76 A50 -0.01593 -0.01135 0.000001000.00000 77 A51 -0.01826 0.02155 0.000001000.00000 78 A52 0.02641 -0.02945 0.000001000.00000 79 A53 -0.00639 0.00705 0.000001000.00000 80 D1 -0.00485 0.00378 0.000001000.00000 81 D2 -0.18487 0.13511 0.000001000.00000 82 D3 -0.13024 0.10878 0.000001000.00000 83 D4 0.17841 -0.16389 0.000001000.00000 84 D5 -0.00161 -0.03257 0.000001000.00000 85 D6 0.05301 -0.05890 0.000001000.00000 86 D7 0.12720 -0.12148 0.000001000.00000 87 D8 -0.05282 0.00985 0.000001000.00000 88 D9 0.00180 -0.01648 0.000001000.00000 89 D10 0.18382 -0.13254 0.000001000.00000 90 D11 0.18439 -0.09448 0.000001000.00000 91 D12 0.13831 -0.16998 0.000001000.00000 92 D13 0.00274 0.03107 0.000001000.00000 93 D14 0.00331 0.06913 0.000001000.00000 94 D15 -0.04277 -0.00637 0.000001000.00000 95 D16 0.01933 0.01270 0.000001000.00000 96 D17 0.01990 0.05076 0.000001000.00000 97 D18 -0.00530 -0.00001 0.000001000.00000 98 D19 -0.00455 -0.01442 0.000001000.00000 99 D20 -0.02787 0.01315 0.000001000.00000 100 D21 0.00543 -0.00273 0.000001000.00000 101 D22 0.00617 -0.01714 0.000001000.00000 102 D23 -0.01714 0.01042 0.000001000.00000 103 D24 -0.00186 -0.00276 0.000001000.00000 104 D25 -0.00112 -0.01717 0.000001000.00000 105 D26 -0.02444 0.01040 0.000001000.00000 106 D27 -0.00007 0.02398 0.000001000.00000 107 D28 0.00064 0.04958 0.000001000.00000 108 D29 -0.17749 0.16558 0.000001000.00000 109 D30 -0.17678 0.19117 0.000001000.00000 110 D31 -0.02209 0.04551 0.000001000.00000 111 D32 -0.02138 0.07111 0.000001000.00000 112 D33 0.01084 -0.01105 0.000001000.00000 113 D34 -0.00648 -0.01523 0.000001000.00000 114 D35 -0.00738 0.00860 0.000001000.00000 115 D36 0.02294 -0.03064 0.000001000.00000 116 D37 0.00561 -0.03482 0.000001000.00000 117 D38 0.00471 -0.01099 0.000001000.00000 118 D39 0.02407 -0.01155 0.000001000.00000 119 D40 0.00675 -0.01573 0.000001000.00000 120 D41 0.00585 0.00810 0.000001000.00000 121 D42 -0.00244 -0.01640 0.000001000.00000 122 D43 -0.00291 -0.04649 0.000001000.00000 123 D44 -0.02206 0.01939 0.000001000.00000 124 D45 0.07103 -0.00042 0.000001000.00000 125 D46 0.06068 0.01271 0.000001000.00000 126 D47 0.06400 -0.00127 0.000001000.00000 127 D48 0.00176 -0.00447 0.000001000.00000 128 D49 0.00119 -0.02470 0.000001000.00000 129 D50 -0.04100 0.03782 0.000001000.00000 130 D51 0.00320 -0.01494 0.000001000.00000 131 D52 -0.17817 0.13596 0.000001000.00000 132 D53 -0.02460 0.04105 0.000001000.00000 133 D54 0.01960 -0.01170 0.000001000.00000 134 D55 -0.16178 0.13920 0.000001000.00000 135 D56 -0.00707 -0.01776 0.000001000.00000 136 D57 -0.01855 -0.01268 0.000001000.00000 137 D58 -0.02026 -0.02443 0.000001000.00000 138 D59 -0.03174 -0.01935 0.000001000.00000 139 D60 0.09067 -0.02696 0.000001000.00000 140 D61 0.08943 -0.02712 0.000001000.00000 141 D62 0.08168 -0.02292 0.000001000.00000 142 D63 0.20613 -0.11324 0.000001000.00000 143 D64 0.20488 -0.11340 0.000001000.00000 144 D65 0.19714 -0.10920 0.000001000.00000 145 D66 0.03061 0.03749 0.000001000.00000 146 D67 0.02937 0.03733 0.000001000.00000 147 D68 0.02162 0.04153 0.000001000.00000 148 D69 -0.01516 -0.06267 0.000001000.00000 149 D70 -0.01993 -0.05960 0.000001000.00000 150 D71 -0.02922 -0.04840 0.000001000.00000 151 D72 -0.07025 0.01007 0.000001000.00000 152 D73 -0.06256 -0.00379 0.000001000.00000 153 D74 -0.06418 -0.01059 0.000001000.00000 154 D75 -0.07058 0.02084 0.000001000.00000 155 D76 -0.06289 0.00698 0.000001000.00000 156 D77 -0.06451 0.00018 0.000001000.00000 157 D78 -0.07666 0.02160 0.000001000.00000 158 D79 -0.06897 0.00773 0.000001000.00000 159 D80 -0.07059 0.00093 0.000001000.00000 160 D81 0.00546 0.05275 0.000001000.00000 161 D82 0.05830 0.00307 0.000001000.00000 162 D83 -0.10191 0.11665 0.000001000.00000 163 D84 0.00820 0.03473 0.000001000.00000 164 D85 0.06104 -0.01495 0.000001000.00000 165 D86 -0.09917 0.09863 0.000001000.00000 166 D87 0.00231 0.04944 0.000001000.00000 167 D88 0.05515 -0.00024 0.000001000.00000 168 D89 -0.10506 0.11335 0.000001000.00000 169 D90 0.04792 -0.02900 0.000001000.00000 170 D91 0.06262 -0.03763 0.000001000.00000 171 D92 0.15158 -0.09915 0.000001000.00000 172 D93 0.16628 -0.10777 0.000001000.00000 173 D94 -0.01392 0.02902 0.000001000.00000 174 D95 0.00078 0.02039 0.000001000.00000 RFO step: Lambda0=4.050660995D-06 Lambda=-3.30173281D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06364514 RMS(Int)= 0.00283745 Iteration 2 RMS(Cart)= 0.00316902 RMS(Int)= 0.00114957 Iteration 3 RMS(Cart)= 0.00001147 RMS(Int)= 0.00114952 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06423 -0.00028 0.00000 -0.00073 -0.00073 2.06350 R2 2.66786 -0.00217 0.00000 -0.01605 -0.01640 2.65146 R3 2.81089 -0.00059 0.00000 -0.00279 -0.00257 2.80832 R4 4.13209 -0.00031 0.00000 -0.06154 -0.06162 4.07048 R5 2.06687 -0.00042 0.00000 -0.00406 -0.00406 2.06281 R6 2.81798 -0.00145 0.00000 -0.01417 -0.01509 2.80289 R7 4.07673 0.00050 0.00000 -0.00250 -0.00326 4.07347 R8 2.66709 -0.00145 0.00000 -0.00945 -0.00924 2.65785 R9 2.30641 -0.00047 0.00000 -0.00041 -0.00041 2.30600 R10 4.42572 0.00092 0.00000 0.09559 0.09612 4.52184 R11 2.66531 -0.00149 0.00000 -0.00996 -0.01111 2.65420 R12 2.30724 -0.00157 0.00000 -0.00475 -0.00475 2.30249 R13 2.07796 0.00010 0.00000 0.00036 0.00036 2.07832 R14 2.62944 0.00191 0.00000 0.01708 0.01753 2.64696 R15 2.64201 -0.00120 0.00000 -0.00885 -0.00813 2.63388 R16 2.08283 0.00017 0.00000 0.00134 0.00134 2.08417 R17 2.81363 0.00104 0.00000 0.00985 0.00888 2.82252 R18 2.12678 -0.00058 0.00000 -0.00511 -0.00384 2.12294 R19 2.12662 -0.00015 0.00000 0.00197 0.00197 2.12860 R20 2.88105 -0.00215 0.00000 -0.02362 -0.02342 2.85764 R21 2.12357 0.00019 0.00000 0.00290 0.00290 2.12647 R22 2.12747 0.00007 0.00000 0.00166 0.00166 2.12914 R23 2.81066 0.00271 0.00000 0.03029 0.03105 2.84170 R24 2.08194 0.00050 0.00000 0.00543 0.00543 2.08737 R25 2.63222 0.00186 0.00000 0.01540 0.01563 2.64786 R26 2.07702 0.00018 0.00000 0.00180 0.00180 2.07882 A1 2.20169 -0.00001 0.00000 -0.01310 -0.01344 2.18825 A2 2.10193 0.00013 0.00000 0.00091 0.00176 2.10369 A3 1.58041 -0.00024 0.00000 -0.01812 -0.01709 1.56332 A4 1.87082 -0.00012 0.00000 -0.00288 -0.00356 1.86726 A5 1.86031 0.00029 0.00000 0.02330 0.02192 1.88224 A6 1.72004 -0.00001 0.00000 0.03009 0.02957 1.74961 A7 2.19229 0.00025 0.00000 0.00235 0.00192 2.19421 A8 1.86454 -0.00021 0.00000 0.00071 0.00154 1.86608 A9 1.88750 0.00009 0.00000 -0.01119 -0.01283 1.87467 A10 2.09616 0.00006 0.00000 0.00502 0.00481 2.10097 A11 1.55680 -0.00017 0.00000 0.01752 0.01924 1.57604 A12 1.76361 -0.00009 0.00000 -0.02425 -0.02533 1.73829 A13 1.90109 0.00036 0.00000 0.00404 0.00317 1.90426 A14 2.35375 0.00004 0.00000 0.00158 0.00026 2.35400 A15 1.60177 0.00024 0.00000 0.01255 0.00862 1.61038 A16 2.02826 -0.00039 0.00000 -0.00522 -0.00348 2.02478 A17 1.43730 0.00021 0.00000 0.13279 0.13427 1.57157 A18 1.65215 -0.00046 0.00000 -0.13476 -0.13323 1.51892 A19 1.90245 0.00080 0.00000 0.00664 0.00595 1.90840 A20 2.35317 -0.00020 0.00000 -0.00126 -0.00096 2.35221 A21 2.02756 -0.00060 0.00000 -0.00532 -0.00503 2.02253 A22 1.88547 -0.00082 0.00000 -0.00737 -0.00688 1.87858 A23 2.10549 0.00026 0.00000 0.00562 0.00581 2.11130 A24 2.10024 -0.00006 0.00000 -0.00082 -0.00058 2.09966 A25 2.06532 -0.00021 0.00000 -0.00484 -0.00525 2.06007 A26 1.60654 -0.00017 0.00000 0.02057 0.02108 1.62762 A27 1.71472 -0.00005 0.00000 -0.00585 -0.00461 1.71012 A28 1.72262 0.00014 0.00000 0.00613 0.00401 1.72663 A29 2.09898 -0.00009 0.00000 0.00303 0.00313 2.10211 A30 2.10060 0.00034 0.00000 -0.00656 -0.00629 2.09432 A31 2.02179 -0.00021 0.00000 -0.00437 -0.00484 2.01695 A32 1.92146 -0.00008 0.00000 0.00976 0.00695 1.92841 A33 1.87949 0.00011 0.00000 -0.00765 -0.00654 1.87295 A34 1.98102 0.00033 0.00000 0.00418 0.00241 1.98343 A35 1.85708 0.00005 0.00000 -0.00470 -0.00491 1.85217 A36 1.90853 -0.00017 0.00000 0.01381 0.01719 1.92572 A37 1.91200 -0.00025 0.00000 -0.01659 -0.01660 1.89539 A38 1.93645 -0.00028 0.00000 -0.07224 -0.07548 1.86096 A39 1.91984 -0.00033 0.00000 -0.00648 -0.00562 1.91423 A40 1.91168 -0.00026 0.00000 -0.01885 -0.01872 1.89296 A41 1.97876 -0.00031 0.00000 0.00210 0.00033 1.97909 A42 1.85911 -0.00005 0.00000 -0.00171 -0.00222 1.85689 A43 1.91986 0.00063 0.00000 0.01408 0.01396 1.93382 A44 1.87015 0.00034 0.00000 0.01076 0.01193 1.88209 A45 1.74657 -0.00015 0.00000 -0.01125 -0.01291 1.73366 A46 1.70869 0.00005 0.00000 -0.00390 -0.00343 1.70526 A47 1.63425 -0.00026 0.00000 -0.01555 -0.01491 1.61934 A48 2.02001 0.00019 0.00000 0.00194 0.00200 2.02201 A49 2.07816 0.00027 0.00000 0.01485 0.01458 2.09274 A50 2.10491 -0.00030 0.00000 -0.00381 -0.00389 2.10102 A51 2.05972 -0.00031 0.00000 -0.00096 -0.00160 2.05812 A52 2.10223 -0.00002 0.00000 -0.00131 -0.00101 2.10122 A53 2.10962 0.00032 0.00000 0.00274 0.00306 2.11267 D1 0.06205 -0.00005 0.00000 -0.06095 -0.06075 0.00130 D2 2.67031 0.00013 0.00000 -0.04436 -0.04353 2.62678 D3 -1.72708 -0.00002 0.00000 -0.07631 -0.07682 -1.80390 D4 -2.59005 -0.00008 0.00000 -0.03039 -0.03141 -2.62145 D5 0.01822 0.00010 0.00000 -0.01380 -0.01419 0.00403 D6 1.90401 -0.00005 0.00000 -0.04576 -0.04747 1.85654 D7 1.86495 -0.00014 0.00000 -0.07215 -0.07212 1.79283 D8 -1.80997 0.00004 0.00000 -0.05556 -0.05490 -1.86487 D9 0.07582 -0.00011 0.00000 -0.08752 -0.08818 -0.01236 D10 -2.71303 -0.00005 0.00000 0.06784 0.06762 -2.64541 D11 0.41304 0.00006 0.00000 0.10187 0.10241 0.51544 D12 2.12988 -0.00035 0.00000 -0.07678 -0.07744 2.05244 D13 -0.02741 -0.00007 0.00000 0.03475 0.03498 0.00757 D14 3.09866 0.00005 0.00000 0.06879 0.06977 -3.11476 D15 -1.46768 -0.00036 0.00000 -0.10987 -0.11009 -1.57777 D16 1.89959 0.00021 0.00000 0.07079 0.06945 1.96904 D17 -1.25753 0.00033 0.00000 0.10483 0.10424 -1.15329 D18 1.13956 -0.00025 0.00000 0.05789 0.05834 1.19790 D19 -0.97194 -0.00012 0.00000 0.05163 0.05169 -0.92025 D20 -3.02944 0.00008 0.00000 0.05614 0.05691 -2.97252 D21 -1.09791 -0.00022 0.00000 0.07319 0.07421 -1.02370 D22 3.07378 -0.00009 0.00000 0.06694 0.06756 3.14134 D23 1.01628 0.00011 0.00000 0.07145 0.07278 1.08906 D24 -3.03337 -0.00017 0.00000 0.05858 0.05980 -2.97357 D25 1.13832 -0.00003 0.00000 0.05233 0.05315 1.19146 D26 -0.91918 0.00016 0.00000 0.05683 0.05836 -0.86081 D27 -0.00334 -0.00012 0.00000 -0.01160 -0.01110 -0.01443 D28 -3.13983 -0.00006 0.00000 -0.02794 -0.02857 3.11479 D29 2.64014 0.00012 0.00000 0.00302 0.00403 2.64417 D30 -0.49635 0.00018 0.00000 -0.01332 -0.01344 -0.50979 D31 -1.97539 -0.00012 0.00000 0.01044 0.01264 -1.96275 D32 1.17131 -0.00005 0.00000 -0.00590 -0.00484 1.16647 D33 -1.13189 0.00026 0.00000 0.06996 0.06958 -1.06231 D34 3.09129 0.00008 0.00000 0.07184 0.07158 -3.12031 D35 0.96918 0.00044 0.00000 0.07950 0.07896 1.04814 D36 2.92671 0.00003 0.00000 0.06300 0.06289 2.98960 D37 0.86670 -0.00014 0.00000 0.06487 0.06489 0.93160 D38 -1.25541 0.00022 0.00000 0.07253 0.07228 -1.18314 D39 0.82269 0.00002 0.00000 0.05643 0.05657 0.87926 D40 -1.23732 -0.00016 0.00000 0.05831 0.05857 -1.17875 D41 2.92375 0.00020 0.00000 0.06597 0.06595 2.98970 D42 0.02523 -0.00002 0.00000 -0.04204 -0.04177 -0.01654 D43 -3.10410 -0.00012 0.00000 -0.06898 -0.06922 3.10986 D44 1.58301 0.00025 0.00000 0.01655 0.01341 1.59642 D45 -0.06403 0.00034 0.00000 0.15471 0.15210 0.08807 D46 -1.96396 0.00002 0.00000 0.15403 0.14747 -1.81650 D47 2.29709 0.00036 0.00000 0.14112 0.14420 2.44130 D48 -0.01386 0.00008 0.00000 0.03343 0.03296 0.01911 D49 3.12370 0.00004 0.00000 0.04635 0.04676 -3.11272 D50 -1.78712 0.00017 0.00000 -0.00648 -0.00778 -1.79490 D51 -0.02818 0.00000 0.00000 -0.00050 0.00010 -0.02808 D52 2.72766 0.00005 0.00000 -0.02508 -0.02413 2.70352 D53 1.18823 0.00009 0.00000 -0.00686 -0.00798 1.18026 D54 2.94717 -0.00008 0.00000 -0.00088 -0.00010 2.94708 D55 -0.58018 -0.00003 0.00000 -0.02546 -0.02433 -0.60451 D56 2.99633 -0.00015 0.00000 -0.00889 -0.00885 2.98748 D57 0.01649 -0.00003 0.00000 -0.01237 -0.01221 0.00428 D58 0.02046 -0.00009 0.00000 -0.00915 -0.00929 0.01118 D59 -2.95938 0.00002 0.00000 -0.01263 -0.01265 -2.97203 D60 0.92679 0.00018 0.00000 0.08887 0.09076 1.01755 D61 2.94457 0.00026 0.00000 0.08418 0.08492 3.02949 D62 -1.21900 0.00024 0.00000 0.06048 0.06099 -1.15801 D63 2.62947 0.00015 0.00000 0.11541 0.11660 2.74607 D64 -1.63593 0.00023 0.00000 0.11072 0.11075 -1.52517 D65 0.48369 0.00020 0.00000 0.08702 0.08683 0.57052 D66 -0.88155 0.00022 0.00000 0.09348 0.09523 -0.78633 D67 1.13623 0.00030 0.00000 0.08878 0.08938 1.22561 D68 -3.02734 0.00027 0.00000 0.06509 0.06545 -2.96189 D69 -0.64164 -0.00009 0.00000 -0.11768 -0.11607 -0.75771 D70 -2.67350 -0.00020 0.00000 -0.11102 -0.10914 -2.78264 D71 1.54611 0.00015 0.00000 -0.09602 -0.09568 1.45043 D72 2.27017 0.00006 0.00000 -0.09307 -0.09369 2.17648 D73 -1.97528 -0.00035 0.00000 -0.10997 -0.11023 -2.08551 D74 0.11244 -0.00030 0.00000 -0.10809 -0.10791 0.00453 D75 0.11728 0.00006 0.00000 -0.11908 -0.11781 -0.00053 D76 2.15502 -0.00035 0.00000 -0.13597 -0.13435 2.02067 D77 -2.04044 -0.00030 0.00000 -0.13410 -0.13204 -2.17248 D78 -1.91169 0.00024 0.00000 -0.11188 -0.11207 -2.02376 D79 0.12605 -0.00017 0.00000 -0.12878 -0.12862 -0.00256 D80 2.21377 -0.00012 0.00000 -0.12690 -0.12630 2.08747 D81 1.09082 -0.00015 0.00000 0.05975 0.05993 1.15075 D82 2.90461 -0.00012 0.00000 0.04977 0.04962 2.95423 D83 -0.65327 0.00018 0.00000 0.08064 0.08140 -0.57187 D84 -1.06690 0.00002 0.00000 0.05598 0.05635 -1.01055 D85 0.74689 0.00005 0.00000 0.04600 0.04604 0.79293 D86 -2.81099 0.00034 0.00000 0.07687 0.07782 -2.73317 D87 -3.08108 -0.00043 0.00000 0.04485 0.04487 -3.03621 D88 -1.26730 -0.00040 0.00000 0.03487 0.03456 -1.23274 D89 1.45802 -0.00010 0.00000 0.06574 0.06634 1.52435 D90 -1.20075 0.00012 0.00000 -0.00057 0.00056 -1.20018 D91 1.77838 -0.00003 0.00000 0.00252 0.00355 1.78193 D92 0.60809 -0.00015 0.00000 -0.01981 -0.02057 0.58752 D93 -2.69597 -0.00030 0.00000 -0.01671 -0.01758 -2.71355 D94 -2.97046 0.00029 0.00000 0.01430 0.01436 -2.95610 D95 0.00867 0.00014 0.00000 0.01739 0.01735 0.02601 Item Value Threshold Converged? Maximum Force 0.002706 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.236507 0.001800 NO RMS Displacement 0.064161 0.001200 NO Predicted change in Energy=-1.875690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048278 -0.756570 2.731009 2 1 0 -0.903286 -1.408555 2.921389 3 6 0 -0.076763 0.646135 2.747603 4 1 0 -0.953308 1.263362 2.953213 5 6 0 1.320341 -1.167871 3.138695 6 6 0 1.273786 1.100443 3.159403 7 8 0 2.087047 -0.018617 3.402416 8 8 0 1.803943 2.186660 3.313107 9 8 0 1.895152 -2.236307 3.269562 10 6 0 -1.251016 -0.745192 0.386283 11 1 0 -2.190651 -1.311010 0.305715 12 6 0 -0.042294 -1.392335 0.672977 13 1 0 -0.019273 -2.480848 0.849004 14 6 0 1.251690 -0.781129 0.245296 15 1 0 2.097041 -1.168945 0.875403 16 1 0 1.457541 -1.132653 -0.804868 17 6 0 1.240376 0.730999 0.254216 18 1 0 2.084576 1.112469 0.893017 19 1 0 1.443775 1.095441 -0.792323 20 6 0 -0.071874 1.315640 0.698628 21 1 0 -0.072317 2.402116 0.897847 22 6 0 -1.268754 0.648342 0.406197 23 1 0 -2.222200 1.193692 0.345608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091957 0.000000 3 C 1.403092 2.221507 0.000000 4 H 2.224540 2.672575 1.091594 0.000000 5 C 1.486100 2.247146 2.322815 3.333883 0.000000 6 C 2.319455 3.330370 1.483225 2.242545 2.268886 7 O 2.356899 3.332477 2.356426 3.330017 1.406475 8 O 3.525927 4.517533 2.496010 2.929921 3.393695 9 O 2.501317 2.938989 3.531199 4.523438 1.220283 10 C 2.635232 2.643431 2.981693 3.272926 3.790291 11 H 3.283172 2.916946 3.776474 3.894567 4.513683 12 C 2.154003 2.407681 2.908715 3.616925 2.826115 13 H 2.552630 2.495210 3.658689 4.395364 2.959926 14 C 2.805225 3.492715 3.172288 4.046575 2.919938 15 H 2.866307 3.639428 3.394859 4.420185 2.392855 16 H 3.861522 4.419798 4.258900 5.067174 3.946107 17 C 3.163540 4.035689 2.821176 3.518557 3.454319 18 H 3.379435 4.404222 2.885886 3.673678 3.290452 19 H 4.250886 5.056713 3.878787 4.450083 4.537700 20 C 2.902617 3.612915 2.155589 2.421324 3.749669 21 H 3.652171 4.393910 2.550507 2.509469 4.439110 22 C 2.977933 3.269646 2.627362 2.639137 4.179544 23 H 3.770888 3.891770 3.266849 2.900783 5.091946 6 7 8 9 10 6 C 0.000000 7 O 1.404544 0.000000 8 O 1.218424 2.225167 0.000000 9 O 3.395900 2.229938 4.424122 0.000000 10 C 4.179855 4.557151 5.147312 4.520520 0.000000 11 H 5.095190 5.436776 6.102039 5.131701 1.099798 12 C 3.758766 3.724383 4.815400 3.347872 1.400712 13 H 4.453717 4.125419 5.584044 3.095792 2.178027 14 C 3.468835 3.353602 4.303977 3.417276 2.506932 15 H 3.323330 2.776535 4.157930 2.629072 3.410028 16 H 4.553672 4.397567 5.300524 4.243883 2.984166 17 C 2.928774 3.345136 3.434148 4.280882 2.898898 18 H 2.407079 2.752534 2.662607 4.110736 3.851474 19 H 3.955383 4.387568 4.263218 5.272874 3.469717 20 C 2.812921 3.708322 3.333596 4.805750 2.394779 21 H 2.936150 4.098251 3.065983 5.568747 3.399497 22 C 3.774791 4.547918 4.500890 5.150764 1.393790 23 H 4.488658 5.420643 5.099202 6.104670 2.168900 11 12 13 14 15 11 H 0.000000 12 C 2.181040 0.000000 13 H 2.525583 1.102895 0.000000 14 C 3.483409 1.493612 2.206548 0.000000 15 H 4.327705 2.160471 2.490095 1.123412 0.000000 16 H 3.817658 2.121548 2.594976 1.126405 1.798219 17 C 3.993043 2.515779 3.500921 1.512196 2.174749 18 H 4.949317 3.293331 4.164137 2.167707 2.281515 19 H 4.495080 3.247235 4.198131 2.152921 2.887129 20 C 3.397483 2.708258 3.799830 2.520669 3.302818 21 H 4.315700 3.801227 4.883496 3.508827 4.178408 22 C 2.167730 2.395775 3.398398 2.902054 3.853734 23 H 2.505218 3.398043 4.313762 3.997236 4.951624 16 17 18 19 20 16 H 0.000000 17 C 2.154534 0.000000 18 H 2.883844 1.125282 0.000000 19 H 2.228172 1.126691 1.803132 0.000000 20 C 3.254804 1.503764 2.174704 2.137431 0.000000 21 H 4.211211 2.220373 2.513046 2.619658 1.104589 22 C 3.474378 2.515086 3.420120 2.999026 1.401187 23 H 4.502884 3.494548 4.342185 3.839780 2.182521 21 22 23 21 H 0.000000 22 C 2.179198 0.000000 23 H 2.527302 1.100062 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 -0.274559 -0.694406 -1.097079 2 1 0 0.089230 -1.322832 -1.912620 3 6 0 -0.281190 0.708666 -1.093535 4 1 0 0.073893 1.349681 -1.902604 5 6 0 -1.416967 -1.136088 -0.255464 6 6 0 -1.422486 1.132774 -0.246461 7 8 0 -2.095465 -0.004015 0.230564 8 8 0 -1.870848 2.206730 0.114297 9 8 0 -1.857808 -2.217346 0.098983 10 6 0 2.323663 -0.675177 -0.657400 11 1 0 2.954546 -1.217925 -1.376404 12 6 0 1.375607 -1.349749 0.122432 13 1 0 1.228841 -2.436766 0.007408 14 6 0 0.939643 -0.775396 1.430458 15 1 0 -0.068111 -1.178315 1.720532 16 1 0 1.660560 -1.142001 2.214466 17 6 0 0.928080 0.736554 1.455175 18 1 0 -0.091641 1.102754 1.759027 19 1 0 1.642262 1.085753 2.253572 20 6 0 1.352720 1.358235 0.153446 21 1 0 1.185319 2.446231 0.062018 22 6 0 2.308011 0.718490 -0.647472 23 1 0 2.922929 1.287045 -1.360745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2267898 0.8858171 0.6796170 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 471.2783997720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999367 -0.026503 0.003564 -0.023464 Ang= -4.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.497302087999E-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 -0.003319911 -0.013049316 -0.003076588 2 1 -0.000476543 -0.001249054 0.000960421 3 6 -0.003506955 0.011463207 -0.004482281 4 1 -0.000950065 0.000978653 0.000481604 5 6 0.000915467 -0.004649342 -0.000136006 6 6 0.000215575 0.003513752 0.000642621 7 8 0.003755923 -0.001946481 0.000221587 8 8 0.002324275 0.006412632 0.001480169 9 8 0.000259408 -0.001751235 0.001134650 10 6 0.002986573 -0.000044751 0.000324110 11 1 0.000755603 -0.000445208 0.000120668 12 6 0.000512193 0.002433563 0.002872907 13 1 -0.000399062 0.000464720 -0.000371003 14 6 -0.003894344 -0.006705307 -0.001994868 15 1 -0.000114318 -0.000526780 0.000365183 16 1 -0.000058080 -0.001361265 -0.000176132 17 6 -0.008086264 0.008421084 0.001310920 18 1 -0.001988392 0.001370078 -0.000274234 19 1 -0.000991661 0.001888785 0.001010805 20 6 0.005727393 -0.003829464 0.001469331 21 1 0.000364139 -0.002013483 -0.000906966 22 6 0.004939167 0.000298680 -0.000998005 23 1 0.001029880 0.000326531 0.000021107 ------------------------------------------------------------------- Cartesian Forces: Max 0.013049316 RMS 0.003378731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012287980 RMS 0.001969074 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 24 25 26 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 --- -0.06069 -0.00037 0.00172 0.00859 0.01195 Eigenvalues --- 0.01823 0.01899 0.01966 0.02224 0.02779 Eigenvalues --- 0.02897 0.03043 0.03538 0.03580 0.03941 Eigenvalues --- 0.04033 0.04417 0.04905 0.05176 0.05680 Eigenvalues --- 0.06440 0.06773 0.07098 0.07303 0.07831 Eigenvalues --- 0.08228 0.08584 0.09099 0.09840 0.10283 Eigenvalues --- 0.11541 0.11658 0.12736 0.14008 0.15688 Eigenvalues --- 0.15890 0.17666 0.18900 0.19339 0.25009 Eigenvalues --- 0.25627 0.26652 0.27848 0.31313 0.31343 Eigenvalues --- 0.31435 0.31549 0.32049 0.32660 0.32707 Eigenvalues --- 0.33054 0.33110 0.34000 0.34080 0.34229 Eigenvalues --- 0.35088 0.37110 0.42988 0.44235 0.48825 Eigenvalues --- 0.55681 0.96336 1.001671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 D30 D29 D10 1 0.51823 0.48879 0.20263 0.17447 -0.16399 D12 D4 D2 D11 D52 1 -0.15770 -0.15565 0.15039 -0.14883 0.13332 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01238 -0.01198 -0.00488 -0.06069 2 R2 0.06700 -0.12944 0.00031 -0.00037 3 R3 -0.00106 -0.01013 0.00005 0.00172 4 R4 -0.26037 0.51823 0.00003 0.00859 5 R5 0.01245 -0.01188 -0.00088 0.01195 6 R6 0.00346 -0.02088 0.00000 0.01823 7 R7 -0.28035 0.48879 0.00020 0.01899 8 R8 -0.00111 -0.01838 -0.00004 0.01966 9 R9 0.00067 -0.01209 -0.00041 0.02224 10 R10 0.35365 0.11124 0.00013 0.02779 11 R11 -0.00695 -0.02039 -0.00009 0.02897 12 R12 0.00105 -0.01557 0.00008 0.03043 13 R13 -0.00275 0.00542 0.00034 0.03538 14 R14 0.05585 -0.06424 -0.00009 0.03580 15 R15 -0.03307 0.09682 -0.00003 0.03941 16 R16 0.00693 0.00100 -0.00047 0.04033 17 R17 0.02280 0.01304 -0.00004 0.04417 18 R18 0.01139 -0.00373 0.00029 0.04905 19 R19 -0.00235 0.00125 -0.00001 0.05176 20 R20 0.00995 -0.00281 -0.00093 0.05680 21 R21 -0.00150 0.00250 0.00044 0.06440 22 R22 -0.00300 0.01009 0.00047 0.06773 23 R23 0.02367 0.00757 0.00075 0.07098 24 R24 0.00660 0.00181 0.00023 0.07303 25 R25 0.05562 -0.05785 0.00135 0.07831 26 R26 -0.00281 0.00725 -0.00031 0.08228 27 A1 -0.05571 0.04688 -0.00018 0.08584 28 A2 -0.02492 0.02164 0.00268 0.09099 29 A3 0.12050 -0.10141 -0.00062 0.09840 30 A4 -0.01472 0.01737 -0.00057 0.10283 31 A5 0.00118 -0.01305 -0.00072 0.11541 32 A6 0.05403 -0.04434 0.00042 0.11658 33 A7 -0.05708 0.05723 0.00008 0.12736 34 A8 -0.00699 0.01093 -0.00044 0.14008 35 A9 0.00645 -0.01072 0.00002 0.15688 36 A10 -0.03015 0.00308 0.00105 0.15890 37 A11 0.11401 -0.09366 -0.00036 0.17666 38 A12 0.05445 -0.02840 0.00035 0.18900 39 A13 0.00838 -0.00867 -0.00125 0.19339 40 A14 -0.00339 0.00332 0.00019 0.25009 41 A15 -0.04888 0.02361 0.00280 0.25627 42 A16 -0.00496 0.00513 -0.00127 0.26652 43 A17 0.04876 -0.01331 0.00262 0.27848 44 A18 0.01121 -0.02294 -0.00032 0.31313 45 A19 0.00321 0.00085 -0.00127 0.31343 46 A20 -0.00295 -0.00027 -0.00061 0.31435 47 A21 -0.00024 -0.00032 0.00240 0.31549 48 A22 0.01015 -0.02000 0.00356 0.32049 49 A23 -0.00665 0.01587 0.00087 0.32660 50 A24 0.02826 -0.01927 0.00108 0.32707 51 A25 -0.01839 0.00310 0.00055 0.33054 52 A26 0.06143 -0.04949 0.00133 0.33110 53 A27 0.02102 -0.03201 0.00095 0.34000 54 A28 0.08752 -0.04716 0.00050 0.34080 55 A29 -0.01552 0.02285 0.00188 0.34229 56 A30 -0.04909 0.03309 -0.01453 0.35088 57 A31 -0.00289 -0.00464 -0.00062 0.37110 58 A32 -0.00398 -0.01726 0.00077 0.42988 59 A33 0.00896 0.00534 0.00746 0.44235 60 A34 -0.02528 0.02586 0.01273 0.48825 61 A35 -0.00397 0.01080 0.00883 0.55681 62 A36 0.02228 -0.01707 0.00433 0.96336 63 A37 0.00305 -0.00767 0.00786 1.00167 64 A38 -0.11451 0.08437 0.000001000.00000 65 A39 0.00599 0.00055 0.000001000.00000 66 A40 0.00202 -0.00401 0.000001000.00000 67 A41 -0.01152 0.00427 0.000001000.00000 68 A42 0.00469 -0.00957 0.000001000.00000 69 A43 -0.00416 0.01338 0.000001000.00000 70 A44 0.00408 -0.00608 0.000001000.00000 71 A45 0.06048 -0.03784 0.000001000.00000 72 A46 0.02585 -0.03418 0.000001000.00000 73 A47 0.07350 -0.03776 0.000001000.00000 74 A48 -0.00204 0.02445 0.000001000.00000 75 A49 -0.04551 0.03172 0.000001000.00000 76 A50 -0.01508 -0.01382 0.000001000.00000 77 A51 -0.01852 0.01582 0.000001000.00000 78 A52 0.02829 -0.02732 0.000001000.00000 79 A53 -0.00705 0.00983 0.000001000.00000 80 D1 0.00002 0.01388 0.000001000.00000 81 D2 -0.18928 0.15039 0.000001000.00000 82 D3 -0.12833 0.11862 0.000001000.00000 83 D4 0.18808 -0.15565 0.000001000.00000 84 D5 -0.00122 -0.01914 0.000001000.00000 85 D6 0.05973 -0.05091 0.000001000.00000 86 D7 0.13282 -0.10753 0.000001000.00000 87 D8 -0.05648 0.02898 0.000001000.00000 88 D9 0.00447 -0.00279 0.000001000.00000 89 D10 0.18856 -0.16399 0.000001000.00000 90 D11 0.18633 -0.14883 0.000001000.00000 91 D12 0.15350 -0.15770 0.000001000.00000 92 D13 0.00027 0.00475 0.000001000.00000 93 D14 -0.00197 0.01990 0.000001000.00000 94 D15 -0.03479 0.01104 0.000001000.00000 95 D16 0.01870 -0.02190 0.000001000.00000 96 D17 0.01647 -0.00674 0.000001000.00000 97 D18 -0.00919 -0.00630 0.000001000.00000 98 D19 -0.00875 -0.01493 0.000001000.00000 99 D20 -0.03204 0.00925 0.000001000.00000 100 D21 0.00245 -0.01324 0.000001000.00000 101 D22 0.00288 -0.02187 0.000001000.00000 102 D23 -0.02040 0.00231 0.000001000.00000 103 D24 -0.00437 -0.00956 0.000001000.00000 104 D25 -0.00393 -0.01819 0.000001000.00000 105 D26 -0.02722 0.00599 0.000001000.00000 106 D27 0.00179 0.02767 0.000001000.00000 107 D28 0.00370 0.05582 0.000001000.00000 108 D29 -0.18543 0.17447 0.000001000.00000 109 D30 -0.18351 0.20263 0.000001000.00000 110 D31 -0.02458 0.04722 0.000001000.00000 111 D32 -0.02267 0.07537 0.000001000.00000 112 D33 0.00762 -0.01083 0.000001000.00000 113 D34 -0.01144 -0.01840 0.000001000.00000 114 D35 -0.01345 0.00750 0.000001000.00000 115 D36 0.02177 -0.03224 0.000001000.00000 116 D37 0.00272 -0.03981 0.000001000.00000 117 D38 0.00071 -0.01391 0.000001000.00000 118 D39 0.02385 -0.01358 0.000001000.00000 119 D40 0.00479 -0.02115 0.000001000.00000 120 D41 0.00278 0.00475 0.000001000.00000 121 D42 0.00067 0.01287 0.000001000.00000 122 D43 0.00242 0.00093 0.000001000.00000 123 D44 -0.03403 0.03311 0.000001000.00000 124 D45 0.05039 -0.01460 0.000001000.00000 125 D46 0.04066 -0.00571 0.000001000.00000 126 D47 0.04870 -0.01217 0.000001000.00000 127 D48 -0.00144 -0.02490 0.000001000.00000 128 D49 -0.00292 -0.04711 0.000001000.00000 129 D50 -0.05405 0.05442 0.000001000.00000 130 D51 0.00539 -0.00934 0.000001000.00000 131 D52 -0.18441 0.13332 0.000001000.00000 132 D53 -0.02947 0.05043 0.000001000.00000 133 D54 0.02997 -0.01333 0.000001000.00000 134 D55 -0.15983 0.12934 0.000001000.00000 135 D56 0.00262 -0.02705 0.000001000.00000 136 D57 -0.01576 -0.01637 0.000001000.00000 137 D58 -0.01836 -0.02656 0.000001000.00000 138 D59 -0.03674 -0.01588 0.000001000.00000 139 D60 0.08233 -0.04018 0.000001000.00000 140 D61 0.08056 -0.03335 0.000001000.00000 141 D62 0.07502 -0.02343 0.000001000.00000 142 D63 0.19594 -0.11909 0.000001000.00000 143 D64 0.19417 -0.11226 0.000001000.00000 144 D65 0.18863 -0.10234 0.000001000.00000 145 D66 0.01284 0.02259 0.000001000.00000 146 D67 0.01106 0.02942 0.000001000.00000 147 D68 0.00552 0.03935 0.000001000.00000 148 D69 0.00599 -0.03831 0.000001000.00000 149 D70 -0.00037 -0.04193 0.000001000.00000 150 D71 -0.01328 -0.03011 0.000001000.00000 151 D72 -0.06089 0.01702 0.000001000.00000 152 D73 -0.05090 0.00366 0.000001000.00000 153 D74 -0.05164 -0.00407 0.000001000.00000 154 D75 -0.05412 0.03390 0.000001000.00000 155 D76 -0.04413 0.02054 0.000001000.00000 156 D77 -0.04487 0.01281 0.000001000.00000 157 D78 -0.06345 0.03479 0.000001000.00000 158 D79 -0.05346 0.02143 0.000001000.00000 159 D80 -0.05420 0.01371 0.000001000.00000 160 D81 -0.00113 0.03936 0.000001000.00000 161 D82 0.06041 -0.01322 0.000001000.00000 162 D83 -0.11309 0.09886 0.000001000.00000 163 D84 0.00279 0.02507 0.000001000.00000 164 D85 0.06432 -0.02751 0.000001000.00000 165 D86 -0.10918 0.08457 0.000001000.00000 166 D87 -0.00295 0.03281 0.000001000.00000 167 D88 0.05858 -0.01977 0.000001000.00000 168 D89 -0.11492 0.09232 0.000001000.00000 169 D90 0.04936 -0.02406 0.000001000.00000 170 D91 0.07122 -0.03835 0.000001000.00000 171 D92 0.15598 -0.08526 0.000001000.00000 172 D93 0.17784 -0.09955 0.000001000.00000 173 D94 -0.02299 0.04100 0.000001000.00000 174 D95 -0.00113 0.02671 0.000001000.00000 RFO step: Lambda0=3.891709473D-04 Lambda=-1.73666649D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.777 Iteration 1 RMS(Cart)= 0.04378061 RMS(Int)= 0.00189793 Iteration 2 RMS(Cart)= 0.00195933 RMS(Int)= 0.00077533 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00077532 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06350 0.00129 0.00000 -0.00080 -0.00080 2.06270 R2 2.65146 0.01229 0.00000 0.00546 0.00490 2.65636 R3 2.80832 0.00247 0.00000 0.00428 0.00355 2.81188 R4 4.07048 -0.00251 0.00000 -0.01289 -0.01360 4.05688 R5 2.06281 0.00141 0.00000 0.00052 0.00052 2.06333 R6 2.80289 0.00555 0.00000 0.00636 0.00658 2.80947 R7 4.07347 -0.00234 0.00000 -0.00003 0.00030 4.07377 R8 2.65785 0.00541 0.00000 0.00389 0.00413 2.66199 R9 2.30600 0.00178 0.00000 0.00283 0.00283 2.30883 R10 4.52184 0.00059 0.00000 0.20872 0.20878 4.73062 R11 2.65420 0.00706 0.00000 0.00682 0.00756 2.66177 R12 2.30249 0.00691 0.00000 0.00269 0.00269 2.30518 R13 2.07832 -0.00043 0.00000 -0.00096 -0.00096 2.07736 R14 2.64696 -0.00375 0.00000 0.00011 0.00035 2.64731 R15 2.63388 0.00085 0.00000 -0.00517 -0.00473 2.62916 R16 2.08417 -0.00053 0.00000 -0.00163 -0.00163 2.08253 R17 2.82252 -0.00399 0.00000 -0.00642 -0.00600 2.81652 R18 2.12294 0.00129 0.00000 -0.00055 -0.00040 2.12254 R19 2.12860 0.00058 0.00000 -0.00551 -0.00551 2.12309 R20 2.85764 0.00828 0.00000 -0.00160 -0.00210 2.85554 R21 2.12647 -0.00118 0.00000 -0.00016 -0.00016 2.12632 R22 2.12914 -0.00051 0.00000 -0.00248 -0.00248 2.12666 R23 2.84170 -0.01089 0.00000 -0.00582 -0.00609 2.83561 R24 2.08737 -0.00214 0.00000 0.00032 0.00032 2.08769 R25 2.64786 -0.00418 0.00000 0.00123 0.00141 2.64927 R26 2.07882 -0.00073 0.00000 -0.00016 -0.00016 2.07865 A1 2.18825 0.00039 0.00000 0.01023 0.01038 2.19863 A2 2.10369 -0.00008 0.00000 -0.00083 -0.00109 2.10260 A3 1.56332 0.00047 0.00000 0.01874 0.01932 1.58264 A4 1.86726 -0.00022 0.00000 0.00061 0.00066 1.86792 A5 1.88224 -0.00100 0.00000 -0.01449 -0.01527 1.86697 A6 1.74961 0.00036 0.00000 -0.02719 -0.02760 1.72201 A7 2.19421 -0.00024 0.00000 0.00211 0.00211 2.19632 A8 1.86608 0.00032 0.00000 -0.00121 -0.00173 1.86435 A9 1.87467 -0.00114 0.00000 0.00718 0.00664 1.88131 A10 2.10097 -0.00020 0.00000 0.00296 0.00342 2.10439 A11 1.57604 0.00081 0.00000 -0.01019 -0.00986 1.56618 A12 1.73829 0.00051 0.00000 -0.00356 -0.00323 1.73506 A13 1.90426 -0.00049 0.00000 0.00196 0.00033 1.90459 A14 2.35400 -0.00008 0.00000 -0.00243 -0.00572 2.34828 A15 1.61038 -0.00135 0.00000 0.00237 0.00149 1.61187 A16 2.02478 0.00057 0.00000 0.00150 0.00450 2.02928 A17 1.57157 0.00016 0.00000 -0.12141 -0.12063 1.45094 A18 1.51892 0.00122 0.00000 0.13989 0.14019 1.65911 A19 1.90840 -0.00266 0.00000 0.00133 0.00019 1.90859 A20 2.35221 0.00071 0.00000 0.00013 0.00064 2.35285 A21 2.02253 0.00194 0.00000 -0.00130 -0.00079 2.02174 A22 1.87858 0.00307 0.00000 -0.00098 -0.00249 1.87610 A23 2.11130 -0.00108 0.00000 -0.00301 -0.00296 2.10834 A24 2.09966 0.00057 0.00000 0.00381 0.00385 2.10351 A25 2.06007 0.00055 0.00000 -0.00355 -0.00387 2.05620 A26 1.62762 0.00011 0.00000 -0.01451 -0.01454 1.61308 A27 1.71012 -0.00070 0.00000 -0.01913 -0.01965 1.69047 A28 1.72663 0.00129 0.00000 0.06036 0.06046 1.78709 A29 2.10211 0.00089 0.00000 -0.00562 -0.00584 2.09627 A30 2.09432 -0.00188 0.00000 -0.00908 -0.00952 2.08480 A31 2.01695 0.00070 0.00000 0.00439 0.00473 2.02168 A32 1.92841 -0.00028 0.00000 0.00971 0.01144 1.93985 A33 1.87295 -0.00004 0.00000 -0.00340 -0.00375 1.86921 A34 1.98343 -0.00107 0.00000 -0.00614 -0.00644 1.97699 A35 1.85217 -0.00030 0.00000 0.00677 0.00722 1.85939 A36 1.92572 0.00096 0.00000 -0.01291 -0.01491 1.91081 A37 1.89539 0.00078 0.00000 0.00721 0.00773 1.90313 A38 1.86096 0.00025 0.00000 -0.04450 -0.04560 1.81536 A39 1.91423 0.00114 0.00000 -0.00012 -0.00045 1.91377 A40 1.89296 0.00096 0.00000 0.00151 0.00184 1.89480 A41 1.97909 0.00114 0.00000 -0.00243 -0.00242 1.97666 A42 1.85689 0.00008 0.00000 0.00148 0.00148 1.85837 A43 1.93382 -0.00177 0.00000 0.00009 0.00015 1.93397 A44 1.88209 -0.00160 0.00000 -0.00024 -0.00030 1.88178 A45 1.73366 0.00186 0.00000 0.01730 0.01698 1.75063 A46 1.70526 -0.00072 0.00000 -0.01283 -0.01243 1.69283 A47 1.61934 -0.00005 0.00000 0.00597 0.00603 1.62537 A48 2.02201 -0.00021 0.00000 0.00184 0.00164 2.02366 A49 2.09274 -0.00124 0.00000 -0.00654 -0.00671 2.08603 A50 2.10102 0.00105 0.00000 0.00059 0.00087 2.10189 A51 2.05812 0.00175 0.00000 -0.00680 -0.00713 2.05099 A52 2.10122 -0.00007 0.00000 0.00583 0.00592 2.10714 A53 2.11267 -0.00167 0.00000 -0.00073 -0.00057 2.11211 D1 0.00130 -0.00009 0.00000 0.03241 0.03238 0.03368 D2 2.62678 -0.00036 0.00000 0.04063 0.04067 2.66745 D3 -1.80390 -0.00012 0.00000 0.03905 0.03902 -1.76488 D4 -2.62145 -0.00019 0.00000 0.01403 0.01368 -2.60777 D5 0.00403 -0.00046 0.00000 0.02225 0.02197 0.02600 D6 1.85654 -0.00022 0.00000 0.02067 0.02032 1.87686 D7 1.79283 -0.00008 0.00000 0.05057 0.05069 1.84352 D8 -1.86487 -0.00036 0.00000 0.05879 0.05897 -1.80590 D9 -0.01236 -0.00011 0.00000 0.05721 0.05733 0.04496 D10 -2.64541 -0.00005 0.00000 -0.09419 -0.09432 -2.73973 D11 0.51544 -0.00009 0.00000 -0.16625 -0.16599 0.34945 D12 2.05244 0.00028 0.00000 0.03350 0.03287 2.08530 D13 0.00757 0.00021 0.00000 -0.07296 -0.07280 -0.06523 D14 -3.11476 0.00017 0.00000 -0.14502 -0.14447 3.02395 D15 -1.57777 0.00054 0.00000 0.05473 0.05439 -1.52338 D16 1.96904 -0.00081 0.00000 -0.09961 -0.10012 1.86892 D17 -1.15329 -0.00085 0.00000 -0.17167 -0.17178 -1.32508 D18 1.19790 0.00121 0.00000 -0.04446 -0.04441 1.15349 D19 -0.92025 0.00038 0.00000 -0.03292 -0.03315 -0.95340 D20 -2.97252 -0.00048 0.00000 -0.04720 -0.04753 -3.02006 D21 -1.02370 0.00084 0.00000 -0.05953 -0.05953 -1.08323 D22 3.14134 0.00001 0.00000 -0.04800 -0.04827 3.09307 D23 1.08906 -0.00085 0.00000 -0.06227 -0.06265 1.02641 D24 -2.97357 0.00126 0.00000 -0.04415 -0.04457 -3.01815 D25 1.19146 0.00043 0.00000 -0.03262 -0.03331 1.15815 D26 -0.86081 -0.00044 0.00000 -0.04689 -0.04770 -0.90851 D27 -0.01443 0.00060 0.00000 0.03540 0.03563 0.02120 D28 3.11479 0.00018 0.00000 0.05243 0.05232 -3.11608 D29 2.64417 0.00031 0.00000 0.04288 0.04303 2.68721 D30 -0.50979 -0.00011 0.00000 0.05991 0.05972 -0.45007 D31 -1.96275 0.00154 0.00000 0.02936 0.03019 -1.93256 D32 1.16647 0.00112 0.00000 0.04639 0.04688 1.21335 D33 -1.06231 -0.00013 0.00000 -0.03966 -0.03998 -1.10228 D34 -3.12031 -0.00017 0.00000 -0.04242 -0.04244 3.12043 D35 1.04814 -0.00113 0.00000 -0.04236 -0.04270 1.00544 D36 2.98960 0.00009 0.00000 -0.03964 -0.03992 2.94968 D37 0.93160 0.00005 0.00000 -0.04240 -0.04239 0.88921 D38 -1.18314 -0.00091 0.00000 -0.04234 -0.04265 -1.22578 D39 0.87926 0.00008 0.00000 -0.04023 -0.04116 0.83810 D40 -1.17875 0.00004 0.00000 -0.04299 -0.04362 -1.22237 D41 2.98970 -0.00092 0.00000 -0.04293 -0.04388 2.94582 D42 -0.01654 0.00012 0.00000 0.09467 0.09453 0.07799 D43 3.10986 0.00015 0.00000 0.15144 0.15136 -3.02196 D44 1.59642 -0.00127 0.00000 0.05512 0.05438 1.65080 D45 0.08807 -0.00004 0.00000 -0.06481 -0.06526 0.02281 D46 -1.81650 0.00047 0.00000 -0.06168 -0.06284 -1.87934 D47 2.44130 -0.00007 0.00000 -0.06673 -0.06036 2.38094 D48 0.01911 -0.00043 0.00000 -0.08094 -0.08097 -0.06186 D49 -3.11272 -0.00009 0.00000 -0.09439 -0.09413 3.07633 D50 -1.79490 0.00065 0.00000 0.04720 0.04724 -1.74766 D51 -0.02808 0.00006 0.00000 0.01492 0.01461 -0.01347 D52 2.70352 -0.00058 0.00000 -0.01296 -0.01278 2.69074 D53 1.18026 0.00101 0.00000 0.02884 0.02855 1.20881 D54 2.94708 0.00042 0.00000 -0.00344 -0.00408 2.94299 D55 -0.60451 -0.00022 0.00000 -0.03131 -0.03147 -0.63598 D56 2.98748 0.00004 0.00000 -0.02837 -0.02845 2.95904 D57 0.00428 0.00011 0.00000 -0.01633 -0.01635 -0.01207 D58 0.01118 -0.00015 0.00000 -0.00947 -0.00914 0.00204 D59 -2.97203 -0.00008 0.00000 0.00257 0.00296 -2.96907 D60 1.01755 0.00000 0.00000 0.01420 0.01299 1.03054 D61 3.02949 -0.00052 0.00000 0.02540 0.02547 3.05496 D62 -1.15801 -0.00024 0.00000 0.02832 0.02865 -1.12936 D63 2.74607 0.00045 0.00000 0.03157 0.02992 2.77599 D64 -1.52517 -0.00007 0.00000 0.04276 0.04240 -1.48277 D65 0.57052 0.00021 0.00000 0.04568 0.04558 0.61610 D66 -0.78633 -0.00008 0.00000 0.00292 0.00144 -0.78488 D67 1.22561 -0.00060 0.00000 0.01412 0.01393 1.23954 D68 -2.96189 -0.00032 0.00000 0.01704 0.01711 -2.94478 D69 -0.75771 0.00036 0.00000 0.06266 0.06254 -0.69517 D70 -2.78264 0.00071 0.00000 0.05801 0.05701 -2.72563 D71 1.45043 -0.00053 0.00000 0.05231 0.05155 1.50198 D72 2.17648 -0.00067 0.00000 -0.02235 -0.02214 2.15433 D73 -2.08551 0.00058 0.00000 -0.01981 -0.01959 -2.10510 D74 0.00453 -0.00006 0.00000 -0.02061 -0.02024 -0.01571 D75 -0.00053 -0.00025 0.00000 -0.02042 -0.02085 -0.02137 D76 2.02067 0.00100 0.00000 -0.01787 -0.01829 2.00238 D77 -2.17248 0.00037 0.00000 -0.01867 -0.01894 -2.19142 D78 -2.02376 -0.00087 0.00000 -0.02554 -0.02562 -2.04939 D79 -0.00256 0.00039 0.00000 -0.02300 -0.02307 -0.02563 D80 2.08747 -0.00025 0.00000 -0.02380 -0.02371 2.06376 D81 1.15075 0.00048 0.00000 -0.00155 -0.00225 1.14850 D82 2.95423 0.00059 0.00000 -0.00646 -0.00690 2.94733 D83 -0.57187 -0.00028 0.00000 -0.01743 -0.01786 -0.58973 D84 -1.01055 -0.00051 0.00000 0.00035 0.00004 -1.01051 D85 0.79293 -0.00040 0.00000 -0.00456 -0.00462 0.78831 D86 -2.73317 -0.00126 0.00000 -0.01553 -0.01558 -2.74875 D87 -3.03621 0.00129 0.00000 -0.00134 -0.00165 -3.03786 D88 -1.23274 0.00140 0.00000 -0.00625 -0.00630 -1.23904 D89 1.52435 0.00054 0.00000 -0.01722 -0.01727 1.50709 D90 -1.20018 -0.00084 0.00000 0.01143 0.01190 -1.18829 D91 1.78193 -0.00075 0.00000 -0.00007 0.00038 1.78231 D92 0.58752 0.00108 0.00000 0.03404 0.03405 0.62158 D93 -2.71355 0.00117 0.00000 0.02254 0.02254 -2.69101 D94 -2.95610 -0.00013 0.00000 0.02273 0.02266 -2.93344 D95 0.02601 -0.00005 0.00000 0.01124 0.01114 0.03716 Item Value Threshold Converged? Maximum Force 0.012288 0.000450 NO RMS Force 0.001969 0.000300 NO Maximum Displacement 0.295618 0.001800 NO RMS Displacement 0.044185 0.001200 NO Predicted change in Energy=-8.437107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080345 -0.756212 2.744178 2 1 0 -0.949701 -1.393373 2.916493 3 6 0 -0.072827 0.649443 2.749409 4 1 0 -0.930663 1.292585 2.955954 5 6 0 1.276083 -1.200674 3.164464 6 6 0 1.299052 1.070862 3.137542 7 8 0 2.100642 -0.070911 3.331993 8 8 0 1.849834 2.144170 3.318313 9 8 0 1.780878 -2.282123 3.425997 10 6 0 -1.223983 -0.758061 0.395210 11 1 0 -2.151779 -1.344909 0.338250 12 6 0 -0.001613 -1.375576 0.690165 13 1 0 0.037900 -2.460198 0.881222 14 6 0 1.267034 -0.752862 0.216703 15 1 0 2.144452 -1.113319 0.818192 16 1 0 1.435013 -1.105449 -0.836718 17 6 0 1.232456 0.757758 0.231358 18 1 0 2.080140 1.149584 0.859033 19 1 0 1.411542 1.130406 -0.815323 20 6 0 -0.079519 1.315809 0.699250 21 1 0 -0.095892 2.400091 0.910322 22 6 0 -1.266708 0.632562 0.400640 23 1 0 -2.226741 1.165667 0.336747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091534 0.000000 3 C 1.405685 2.229333 0.000000 4 H 2.228331 2.686315 1.091868 0.000000 5 C 1.487980 2.247830 2.326965 3.336098 0.000000 6 C 2.322859 3.343383 1.486706 2.248058 2.271812 7 O 2.360481 3.350544 2.362685 3.345046 1.408662 8 O 3.530927 4.529136 2.500897 2.930472 3.397182 9 O 2.501486 2.916425 3.533847 4.511311 1.221781 10 C 2.612578 2.614521 2.974639 3.293720 3.756995 11 H 3.228915 2.845115 3.756750 3.911505 4.445057 12 C 2.146807 2.419860 2.888989 3.621604 2.790207 13 H 2.527480 2.501160 3.629360 4.396136 2.886640 14 C 2.864188 3.551484 3.190029 4.064138 2.981596 15 H 2.964232 3.749011 3.428302 4.451374 2.503335 16 H 3.903984 4.456047 4.267731 5.072607 4.005469 17 C 3.214003 4.074203 2.838323 3.519737 3.527105 18 H 3.442895 4.458667 2.908424 3.671847 3.388987 19 H 4.295941 5.086392 3.891271 4.442382 4.614216 20 C 2.911187 3.607361 2.155746 2.411991 3.774603 21 H 3.650414 4.375396 2.539201 2.471442 4.464189 22 C 2.971249 3.245678 2.634834 2.660486 4.179147 23 H 3.754512 3.851572 3.275175 2.925094 5.085798 6 7 8 9 10 6 C 0.000000 7 O 1.408546 0.000000 8 O 1.219848 2.229277 0.000000 9 O 3.399687 2.236190 4.428140 0.000000 10 C 4.151030 4.488876 5.139633 4.531846 0.000000 11 H 5.057689 5.354312 6.088297 5.087076 1.099291 12 C 3.696815 3.619514 4.766931 3.388787 1.400897 13 H 4.376057 3.996233 5.515680 3.089589 2.173898 14 C 3.443587 3.296209 4.283974 3.591969 2.497410 15 H 3.296169 2.721715 4.116873 2.880787 3.413426 16 H 4.533162 4.346434 5.291161 4.435642 2.951031 17 C 2.923760 3.324812 3.439853 4.443800 2.891133 18 H 2.409958 2.757818 2.662762 4.295983 3.843367 19 H 3.954914 4.372443 4.278641 5.456240 3.460880 20 C 2.811713 3.688826 3.356796 4.882760 2.388132 21 H 2.945034 4.098182 3.106407 5.636844 3.392912 22 C 3.777018 4.519596 4.528864 5.189985 1.391289 23 H 4.503850 5.406188 5.144480 6.123049 2.170177 11 12 13 14 15 11 H 0.000000 12 C 2.178990 0.000000 13 H 2.516621 1.102030 0.000000 14 C 3.471825 1.490438 2.206208 0.000000 15 H 4.329154 2.165817 2.501123 1.123201 0.000000 16 H 3.781926 2.113820 2.595879 1.123490 1.800581 17 C 3.985684 2.506899 3.493498 1.511087 2.162647 18 H 4.939923 3.276987 4.147501 2.166340 2.264185 19 H 4.489450 3.247067 4.202094 2.152361 2.870511 20 C 3.391755 2.692528 3.782213 2.515046 3.295582 21 H 4.310332 3.783255 4.862218 3.504253 4.167935 22 C 2.167402 2.391005 3.390889 2.893627 3.854668 23 H 2.511695 3.396177 4.309519 3.987685 4.953070 16 17 18 19 20 16 H 0.000000 17 C 2.157163 0.000000 18 H 2.894293 1.125198 0.000000 19 H 2.236080 1.125380 1.803014 0.000000 20 C 3.242760 1.500541 2.171932 2.133441 0.000000 21 H 4.205309 2.218729 2.510281 2.619601 1.104757 22 C 3.442532 2.508018 3.417430 2.983193 1.401932 23 H 4.465807 3.484759 4.338464 3.816493 2.182777 21 22 23 21 H 0.000000 22 C 2.180538 0.000000 23 H 2.528500 1.099976 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 -0.316201 -0.731520 -1.078484 2 1 0 0.025503 -1.408121 -1.863912 3 6 0 -0.268929 0.672752 -1.120137 4 1 0 0.089197 1.275828 -1.956928 5 6 0 -1.465780 -1.103131 -0.209887 6 6 0 -1.366990 1.166217 -0.247756 7 8 0 -2.037548 0.067897 0.325000 8 8 0 -1.792126 2.267619 0.059168 9 8 0 -2.015328 -2.154838 0.081070 10 6 0 2.256627 -0.821654 -0.633522 11 1 0 2.820454 -1.454017 -1.333990 12 6 0 1.280030 -1.374386 0.205084 13 1 0 1.058823 -2.453044 0.159992 14 6 0 0.949320 -0.696764 1.490722 15 1 0 -0.064675 -1.005482 1.862323 16 1 0 1.692178 -1.055101 2.253602 17 6 0 1.017663 0.810402 1.406088 18 1 0 0.029672 1.251893 1.714358 19 1 0 1.777417 1.176995 2.150979 20 6 0 1.425113 1.309813 0.051025 21 1 0 1.306500 2.394780 -0.120044 22 6 0 2.332434 0.565144 -0.715557 23 1 0 2.965221 1.049606 -1.473729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215160 0.8814204 0.6794155 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 470.9053781702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999512 0.021685 -0.006376 0.021560 Ang= 3.58 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) = -0.495793597011E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001580447 -0.010721288 -0.006135610 2 1 -0.000743439 -0.000593015 0.001602468 3 6 0.000203047 0.010587994 -0.005078431 4 1 -0.000502295 0.000549854 0.001041879 5 6 0.000798784 -0.004334367 0.003268663 6 6 0.000557669 0.002310674 0.000728695 7 8 -0.000627492 -0.001516418 0.001056407 8 8 0.000984051 0.002672627 -0.000042856 9 8 -0.000099813 0.002158161 -0.002901337 10 6 -0.000026151 -0.000269522 0.000311906 11 1 0.000266568 -0.000454343 -0.000663226 12 6 -0.001275413 -0.002207214 0.003359523 13 1 0.000077543 -0.000615189 -0.000493173 14 6 -0.001361614 -0.005502088 0.001905871 15 1 -0.000864369 -0.001886159 0.001376436 16 1 0.000628733 -0.001585425 -0.001674545 17 6 -0.006248515 0.009010791 0.001824880 18 1 -0.001749954 0.001466044 -0.000165048 19 1 -0.000678637 0.002106264 0.000220533 20 6 0.004629495 -0.001050895 0.001894909 21 1 0.000293119 -0.001906548 -0.001370325 22 6 0.003227448 0.001695084 0.000012247 23 1 0.000930788 0.000084977 -0.000079868 ------------------------------------------------------------------- Cartesian Forces: Max 0.010721288 RMS 0.002963688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010441679 RMS 0.001575635 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 18 24 25 26 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 --- -0.06736 0.00043 0.00402 0.00756 0.01378 Eigenvalues --- 0.01823 0.01912 0.01982 0.02248 0.02764 Eigenvalues --- 0.02865 0.03082 0.03500 0.03622 0.03875 Eigenvalues --- 0.04009 0.04435 0.04936 0.05188 0.05735 Eigenvalues --- 0.06404 0.06790 0.07149 0.07339 0.07932 Eigenvalues --- 0.08323 0.08566 0.09121 0.09828 0.10153 Eigenvalues --- 0.11404 0.11716 0.12730 0.13914 0.15630 Eigenvalues --- 0.15855 0.17658 0.18812 0.19300 0.25010 Eigenvalues --- 0.25592 0.26892 0.27892 0.31321 0.31367 Eigenvalues --- 0.31485 0.31608 0.32165 0.32661 0.32721 Eigenvalues --- 0.33058 0.33126 0.33970 0.34080 0.34224 Eigenvalues --- 0.35945 0.37031 0.42953 0.44257 0.48671 Eigenvalues --- 0.56029 0.96375 1.001621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 D30 D29 D4 1 0.52852 0.49235 0.19385 0.16785 -0.16547 D12 R2 D52 D2 D55 1 -0.16104 -0.13969 0.13451 0.13423 0.13374 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01268 -0.01345 -0.00541 -0.06736 2 R2 0.06624 -0.13969 0.00009 0.00043 3 R3 -0.00295 -0.00465 -0.00101 0.00402 4 R4 -0.26411 0.52852 -0.00217 0.00756 5 R5 0.01261 -0.01160 -0.00102 0.01378 6 R6 0.00269 -0.01303 -0.00015 0.01823 7 R7 -0.28474 0.49235 0.00035 0.01912 8 R8 -0.00097 -0.01498 -0.00054 0.01982 9 R9 0.00034 -0.00780 0.00023 0.02248 10 R10 0.32700 0.07366 -0.00018 0.02764 11 R11 -0.00717 -0.01978 0.00024 0.02865 12 R12 0.00076 -0.01321 0.00104 0.03082 13 R13 -0.00270 0.00466 0.00003 0.03500 14 R14 0.05620 -0.07646 0.00053 0.03622 15 R15 -0.03247 0.09748 0.00006 0.03875 16 R16 0.00721 -0.00140 0.00037 0.04009 17 R17 0.02647 0.00330 -0.00012 0.04435 18 R18 0.01262 -0.00341 -0.00008 0.04936 19 R19 -0.00181 -0.00345 -0.00060 0.05188 20 R20 0.01054 -0.01730 -0.00049 0.05735 21 R21 -0.00153 0.00178 -0.00007 0.06404 22 R22 -0.00279 0.00877 0.00033 0.06790 23 R23 0.02404 0.01702 0.00005 0.07149 24 R24 0.00665 0.00376 -0.00005 0.07339 25 R25 0.05638 -0.06761 -0.00046 0.07932 26 R26 -0.00284 0.00811 -0.00115 0.08323 27 A1 -0.05682 0.04193 0.00017 0.08566 28 A2 -0.02353 0.02129 0.00206 0.09121 29 A3 0.11987 -0.09805 -0.00092 0.09828 30 A4 -0.01236 0.01772 0.00043 0.10153 31 A5 0.00197 -0.00880 -0.00082 0.11404 32 A6 0.05636 -0.04933 -0.00117 0.11716 33 A7 -0.05693 0.05340 0.00077 0.12730 34 A8 -0.00772 0.01281 -0.00083 0.13914 35 A9 0.00571 -0.01354 -0.00005 0.15630 36 A10 -0.02920 0.00112 0.00044 0.15855 37 A11 0.11485 -0.09083 0.00058 0.17658 38 A12 0.05629 -0.02276 0.00007 0.18812 39 A13 0.00644 -0.00661 -0.00081 0.19300 40 A14 0.00031 0.00771 0.00039 0.25010 41 A15 -0.05107 0.03215 0.00427 0.25592 42 A16 -0.00652 -0.00022 -0.00249 0.26892 43 A17 0.06390 0.01575 0.00263 0.27892 44 A18 -0.00319 -0.05908 0.00049 0.31321 45 A19 0.00265 0.00046 -0.00070 0.31367 46 A20 -0.00281 -0.00038 0.00055 0.31485 47 A21 0.00016 -0.00016 0.00259 0.31608 48 A22 0.01179 -0.02301 0.00084 0.32165 49 A23 -0.00572 0.01394 0.00029 0.32661 50 A24 0.02900 -0.02078 0.00140 0.32721 51 A25 -0.01921 0.00709 0.00051 0.33058 52 A26 0.06474 -0.05150 0.00087 0.33126 53 A27 0.02270 -0.02989 -0.00007 0.33970 54 A28 0.08274 -0.05394 -0.00004 0.34080 55 A29 -0.01417 0.02173 0.00099 0.34224 56 A30 -0.05322 0.03984 -0.01317 0.35945 57 A31 -0.00489 -0.00373 0.00004 0.37031 58 A32 -0.00112 -0.02577 0.00041 0.42953 59 A33 0.00885 0.00436 0.00609 0.44257 60 A34 -0.02600 0.02619 0.00403 0.48671 61 A35 -0.00500 0.01031 0.00961 0.56029 62 A36 0.02114 -0.00802 0.00413 0.96375 63 A37 0.00296 -0.00734 0.00107 1.00162 64 A38 -0.10596 0.08798 0.000001000.00000 65 A39 0.00629 -0.00033 0.000001000.00000 66 A40 0.00238 -0.00608 0.000001000.00000 67 A41 -0.01252 0.00738 0.000001000.00000 68 A42 0.00446 -0.01087 0.000001000.00000 69 A43 -0.00361 0.01362 0.000001000.00000 70 A44 0.00411 -0.00542 0.000001000.00000 71 A45 0.05919 -0.04119 0.000001000.00000 72 A46 0.02790 -0.03247 0.000001000.00000 73 A47 0.07468 -0.03669 0.000001000.00000 74 A48 -0.00210 0.02505 0.000001000.00000 75 A49 -0.04801 0.03183 0.000001000.00000 76 A50 -0.01501 -0.01321 0.000001000.00000 77 A51 -0.01841 0.01314 0.000001000.00000 78 A52 0.02828 -0.02617 0.000001000.00000 79 A53 -0.00653 0.01046 0.000001000.00000 80 D1 -0.00421 0.00318 0.000001000.00000 81 D2 -0.19578 0.13423 0.000001000.00000 82 D3 -0.13331 0.10848 0.000001000.00000 83 D4 0.18782 -0.16547 0.000001000.00000 84 D5 -0.00375 -0.03443 0.000001000.00000 85 D6 0.05872 -0.06017 0.000001000.00000 86 D7 0.12889 -0.11382 0.000001000.00000 87 D8 -0.06268 0.01722 0.000001000.00000 88 D9 -0.00021 -0.00852 0.000001000.00000 89 D10 0.19967 -0.13331 0.000001000.00000 90 D11 0.20538 -0.11114 0.000001000.00000 91 D12 0.14961 -0.16104 0.000001000.00000 92 D13 0.00864 0.03136 0.000001000.00000 93 D14 0.01435 0.05352 0.000001000.00000 94 D15 -0.04142 0.00363 0.000001000.00000 95 D16 0.02905 0.00777 0.000001000.00000 96 D17 0.03475 0.02994 0.000001000.00000 97 D18 -0.00530 -0.00582 0.000001000.00000 98 D19 -0.00434 -0.01576 0.000001000.00000 99 D20 -0.02747 0.01137 0.000001000.00000 100 D21 0.00772 -0.00974 0.000001000.00000 101 D22 0.00868 -0.01968 0.000001000.00000 102 D23 -0.01445 0.00745 0.000001000.00000 103 D24 -0.00113 -0.00748 0.000001000.00000 104 D25 -0.00018 -0.01742 0.000001000.00000 105 D26 -0.02331 0.00971 0.000001000.00000 106 D27 -0.00231 0.02705 0.000001000.00000 107 D28 -0.00193 0.05306 0.000001000.00000 108 D29 -0.19189 0.16785 0.000001000.00000 109 D30 -0.19151 0.19385 0.000001000.00000 110 D31 -0.02829 0.04685 0.000001000.00000 111 D32 -0.02792 0.07286 0.000001000.00000 112 D33 0.01274 -0.00840 0.000001000.00000 113 D34 -0.00660 -0.01602 0.000001000.00000 114 D35 -0.00836 0.00837 0.000001000.00000 115 D36 0.02647 -0.02610 0.000001000.00000 116 D37 0.00713 -0.03371 0.000001000.00000 117 D38 0.00537 -0.00932 0.000001000.00000 118 D39 0.02901 -0.00779 0.000001000.00000 119 D40 0.00967 -0.01540 0.000001000.00000 120 D41 0.00791 0.00898 0.000001000.00000 121 D42 -0.00890 -0.01619 0.000001000.00000 122 D43 -0.01358 -0.03412 0.000001000.00000 123 D44 -0.04193 0.02431 0.000001000.00000 124 D45 0.05990 -0.00757 0.000001000.00000 125 D46 0.04751 0.00270 0.000001000.00000 126 D47 0.05124 -0.00308 0.000001000.00000 127 D48 0.00721 -0.00641 0.000001000.00000 128 D49 0.00691 -0.02691 0.000001000.00000 129 D50 -0.05959 0.04886 0.000001000.00000 130 D51 0.00337 -0.01355 0.000001000.00000 131 D52 -0.18403 0.13451 0.000001000.00000 132 D53 -0.03191 0.04810 0.000001000.00000 133 D54 0.03105 -0.01432 0.000001000.00000 134 D55 -0.15635 0.13374 0.000001000.00000 135 D56 0.00765 -0.02859 0.000001000.00000 136 D57 -0.01344 -0.01301 0.000001000.00000 137 D58 -0.01611 -0.03166 0.000001000.00000 138 D59 -0.03720 -0.01608 0.000001000.00000 139 D60 0.07933 -0.03303 0.000001000.00000 140 D61 0.07790 -0.03184 0.000001000.00000 141 D62 0.07179 -0.02214 0.000001000.00000 142 D63 0.19003 -0.11462 0.000001000.00000 143 D64 0.18859 -0.11343 0.000001000.00000 144 D65 0.18249 -0.10373 0.000001000.00000 145 D66 0.00879 0.03294 0.000001000.00000 146 D67 0.00735 0.03413 0.000001000.00000 147 D68 0.00125 0.04383 0.000001000.00000 148 D69 0.00013 -0.05058 0.000001000.00000 149 D70 -0.00695 -0.04828 0.000001000.00000 150 D71 -0.01870 -0.04115 0.000001000.00000 151 D72 -0.05679 0.01647 0.000001000.00000 152 D73 -0.04669 -0.00010 0.000001000.00000 153 D74 -0.04779 -0.00644 0.000001000.00000 154 D75 -0.05263 0.03732 0.000001000.00000 155 D76 -0.04253 0.02074 0.000001000.00000 156 D77 -0.04363 0.01440 0.000001000.00000 157 D78 -0.06012 0.03358 0.000001000.00000 158 D79 -0.05002 0.01700 0.000001000.00000 159 D80 -0.05112 0.01066 0.000001000.00000 160 D81 -0.00156 0.04376 0.000001000.00000 161 D82 0.06201 -0.00845 0.000001000.00000 162 D83 -0.11225 0.10316 0.000001000.00000 163 D84 0.00224 0.02823 0.000001000.00000 164 D85 0.06580 -0.02398 0.000001000.00000 165 D86 -0.10846 0.08763 0.000001000.00000 166 D87 -0.00354 0.03701 0.000001000.00000 167 D88 0.06002 -0.01520 0.000001000.00000 168 D89 -0.11423 0.09642 0.000001000.00000 169 D90 0.04834 -0.02426 0.000001000.00000 170 D91 0.07308 -0.04366 0.000001000.00000 171 D92 0.15252 -0.08796 0.000001000.00000 172 D93 0.17726 -0.10736 0.000001000.00000 173 D94 -0.02718 0.03809 0.000001000.00000 174 D95 -0.00245 0.01869 0.000001000.00000 RFO step: Lambda0=4.322068521D-04 Lambda=-1.87167631D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02127865 RMS(Int)= 0.00048852 Iteration 2 RMS(Cart)= 0.00049385 RMS(Int)= 0.00020024 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00020024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06270 0.00119 0.00000 0.00179 0.00179 2.06449 R2 2.65636 0.01044 0.00000 0.00854 0.00831 2.66467 R3 2.81188 -0.00004 0.00000 -0.00124 -0.00164 2.81024 R4 4.05688 -0.00285 0.00000 0.05460 0.05440 4.11128 R5 2.06333 0.00092 0.00000 0.00151 0.00151 2.06484 R6 2.80947 0.00175 0.00000 0.00340 0.00348 2.81295 R7 4.07377 -0.00265 0.00000 0.03029 0.03037 4.10414 R8 2.66199 0.00206 0.00000 0.00176 0.00181 2.66380 R9 2.30883 -0.00257 0.00000 -0.00311 -0.00311 2.30572 R10 4.73062 -0.00151 0.00000 -0.12609 -0.12615 4.60447 R11 2.66177 0.00346 0.00000 0.00232 0.00252 2.66429 R12 2.30518 0.00279 0.00000 0.00125 0.00125 2.30643 R13 2.07736 0.00005 0.00000 0.00041 0.00041 2.07776 R14 2.64731 -0.00016 0.00000 -0.01286 -0.01278 2.63453 R15 2.62916 0.00293 0.00000 0.01226 0.01238 2.64154 R16 2.08253 0.00052 0.00000 0.00080 0.00080 2.08333 R17 2.81652 -0.00087 0.00000 -0.00072 -0.00043 2.81609 R18 2.12254 0.00057 0.00000 0.00158 0.00177 2.12431 R19 2.12309 0.00216 0.00000 0.00594 0.00594 2.12903 R20 2.85554 0.00981 0.00000 0.02415 0.02410 2.87964 R21 2.12632 -0.00090 0.00000 -0.00281 -0.00281 2.12350 R22 2.12666 0.00038 0.00000 0.00186 0.00186 2.12852 R23 2.83561 -0.00867 0.00000 -0.02220 -0.02224 2.81337 R24 2.08769 -0.00214 0.00000 -0.00547 -0.00547 2.08222 R25 2.64927 -0.00194 0.00000 -0.01560 -0.01557 2.63370 R26 2.07865 -0.00077 0.00000 -0.00130 -0.00130 2.07735 A1 2.19863 0.00023 0.00000 0.00186 0.00186 2.20049 A2 2.10260 -0.00001 0.00000 0.00140 0.00133 2.10393 A3 1.58264 -0.00023 0.00000 -0.01736 -0.01720 1.56544 A4 1.86792 -0.00040 0.00000 0.00102 0.00108 1.86899 A5 1.86697 -0.00017 0.00000 0.00469 0.00464 1.87161 A6 1.72201 0.00086 0.00000 0.00628 0.00604 1.72805 A7 2.19632 -0.00017 0.00000 0.00304 0.00306 2.19937 A8 1.86435 -0.00009 0.00000 0.00184 0.00165 1.86601 A9 1.88131 -0.00042 0.00000 -0.00333 -0.00344 1.87787 A10 2.10439 0.00000 0.00000 -0.00449 -0.00434 2.10005 A11 1.56618 0.00029 0.00000 -0.00643 -0.00637 1.55981 A12 1.73506 0.00067 0.00000 0.00977 0.00990 1.74496 A13 1.90459 -0.00071 0.00000 -0.00176 -0.00218 1.90241 A14 2.34828 0.00047 0.00000 0.00524 0.00446 2.35274 A15 1.61187 -0.00081 0.00000 -0.00018 -0.00049 1.61138 A16 2.02928 0.00027 0.00000 -0.00184 -0.00129 2.02799 A17 1.45094 0.00031 0.00000 0.04785 0.04800 1.49894 A18 1.65911 -0.00013 0.00000 -0.06559 -0.06537 1.59373 A19 1.90859 -0.00208 0.00000 -0.00531 -0.00557 1.90302 A20 2.35285 0.00053 0.00000 0.00059 0.00072 2.35357 A21 2.02174 0.00155 0.00000 0.00473 0.00486 2.02660 A22 1.87610 0.00328 0.00000 0.00817 0.00777 1.88387 A23 2.10834 -0.00038 0.00000 -0.00058 -0.00060 2.10774 A24 2.10351 0.00057 0.00000 -0.00233 -0.00234 2.10117 A25 2.05620 -0.00015 0.00000 0.00513 0.00507 2.06127 A26 1.61308 0.00044 0.00000 -0.00054 -0.00061 1.61247 A27 1.69047 0.00016 0.00000 0.00896 0.00877 1.69924 A28 1.78709 -0.00033 0.00000 -0.03845 -0.03828 1.74881 A29 2.09627 0.00107 0.00000 0.00833 0.00827 2.10455 A30 2.08480 -0.00176 0.00000 0.00374 0.00325 2.08804 A31 2.02168 0.00059 0.00000 0.00074 0.00076 2.02244 A32 1.93985 -0.00013 0.00000 -0.01366 -0.01294 1.92691 A33 1.86921 -0.00009 0.00000 0.00165 0.00149 1.87070 A34 1.97699 -0.00070 0.00000 0.00500 0.00476 1.98175 A35 1.85939 -0.00041 0.00000 -0.00399 -0.00401 1.85538 A36 1.91081 0.00085 0.00000 0.00979 0.00925 1.92006 A37 1.90313 0.00048 0.00000 0.00064 0.00084 1.90397 A38 1.81536 -0.00003 0.00000 0.04376 0.04383 1.85920 A39 1.91377 0.00122 0.00000 0.00892 0.00891 1.92268 A40 1.89480 0.00097 0.00000 0.00975 0.00985 1.90465 A41 1.97666 0.00087 0.00000 0.00370 0.00361 1.98028 A42 1.85837 -0.00003 0.00000 -0.00361 -0.00376 1.85461 A43 1.93397 -0.00172 0.00000 -0.00929 -0.00927 1.92470 A44 1.88178 -0.00135 0.00000 -0.00987 -0.00990 1.87188 A45 1.75063 0.00065 0.00000 -0.00957 -0.00958 1.74105 A46 1.69283 0.00004 0.00000 0.00564 0.00566 1.69849 A47 1.62537 0.00007 0.00000 -0.00154 -0.00151 1.62386 A48 2.02366 -0.00047 0.00000 -0.00005 -0.00003 2.02363 A49 2.08603 -0.00057 0.00000 0.00135 0.00121 2.08724 A50 2.10189 0.00075 0.00000 0.00089 0.00098 2.10286 A51 2.05099 0.00207 0.00000 0.01108 0.01100 2.06200 A52 2.10714 -0.00055 0.00000 -0.00592 -0.00589 2.10125 A53 2.11211 -0.00148 0.00000 -0.00445 -0.00441 2.10769 D1 0.03368 0.00000 0.00000 -0.00631 -0.00634 0.02735 D2 2.66745 -0.00050 0.00000 -0.00697 -0.00701 2.66044 D3 -1.76488 0.00004 0.00000 0.00345 0.00343 -1.76145 D4 -2.60777 0.00039 0.00000 -0.01533 -0.01541 -2.62318 D5 0.02600 -0.00011 0.00000 -0.01599 -0.01608 0.00991 D6 1.87686 0.00043 0.00000 -0.00557 -0.00564 1.87122 D7 1.84352 -0.00034 0.00000 -0.02462 -0.02448 1.81904 D8 -1.80590 -0.00084 0.00000 -0.02528 -0.02515 -1.83105 D9 0.04496 -0.00030 0.00000 -0.01486 -0.01471 0.03025 D10 -2.73973 0.00050 0.00000 0.03158 0.03144 -2.70829 D11 0.34945 0.00135 0.00000 0.07310 0.07315 0.42261 D12 2.08530 0.00045 0.00000 -0.01900 -0.01916 2.06615 D13 -0.06523 0.00022 0.00000 0.04016 0.04011 -0.02513 D14 3.02395 0.00107 0.00000 0.08169 0.08181 3.10577 D15 -1.52338 0.00017 0.00000 -0.01042 -0.01050 -1.53388 D16 1.86892 0.00026 0.00000 0.04795 0.04779 1.91671 D17 -1.32508 0.00111 0.00000 0.08947 0.08950 -1.23558 D18 1.15349 0.00127 0.00000 0.01692 0.01685 1.17034 D19 -0.95340 0.00009 0.00000 0.00749 0.00747 -0.94593 D20 -3.02006 -0.00049 0.00000 0.01371 0.01362 -3.00643 D21 -1.08323 0.00115 0.00000 0.02063 0.02048 -1.06275 D22 3.09307 -0.00002 0.00000 0.01119 0.01109 3.10416 D23 1.02641 -0.00061 0.00000 0.01742 0.01725 1.04365 D24 -3.01815 0.00130 0.00000 0.01580 0.01564 -3.00251 D25 1.15815 0.00013 0.00000 0.00636 0.00625 1.16441 D26 -0.90851 -0.00046 0.00000 0.01259 0.01241 -0.89610 D27 0.02120 -0.00001 0.00000 -0.01298 -0.01282 0.00837 D28 -3.11608 -0.00008 0.00000 -0.01603 -0.01602 -3.13210 D29 2.68721 -0.00053 0.00000 -0.01109 -0.01099 2.67621 D30 -0.45007 -0.00060 0.00000 -0.01415 -0.01419 -0.46426 D31 -1.93256 0.00021 0.00000 -0.01375 -0.01350 -1.94606 D32 1.21335 0.00014 0.00000 -0.01680 -0.01670 1.19665 D33 -1.10228 -0.00050 0.00000 0.00477 0.00483 -1.09746 D34 3.12043 -0.00018 0.00000 0.00555 0.00561 3.12604 D35 1.00544 -0.00096 0.00000 0.00414 0.00410 1.00954 D36 2.94968 -0.00033 0.00000 0.00489 0.00489 2.95457 D37 0.88921 0.00000 0.00000 0.00568 0.00567 0.89488 D38 -1.22578 -0.00078 0.00000 0.00426 0.00416 -1.22162 D39 0.83810 -0.00045 0.00000 0.00977 0.00962 0.84772 D40 -1.22237 -0.00013 0.00000 0.01055 0.01041 -1.21196 D41 2.94582 -0.00091 0.00000 0.00914 0.00890 2.95472 D42 0.07799 -0.00002 0.00000 -0.04759 -0.04767 0.03032 D43 -3.02196 -0.00071 0.00000 -0.08083 -0.08086 -3.10282 D44 1.65080 -0.00069 0.00000 -0.03098 -0.03144 1.61936 D45 0.02281 0.00022 0.00000 0.01294 0.01292 0.03573 D46 -1.87934 0.00084 0.00000 0.01460 0.01458 -1.86476 D47 2.38094 0.00055 0.00000 0.00858 0.00994 2.39087 D48 -0.06186 0.00003 0.00000 0.03777 0.03773 -0.02413 D49 3.07633 0.00009 0.00000 0.04018 0.04025 3.11658 D50 -1.74766 -0.00054 0.00000 -0.02303 -0.02292 -1.77058 D51 -0.01347 0.00005 0.00000 -0.01177 -0.01187 -0.02534 D52 2.69074 -0.00005 0.00000 0.02138 0.02142 2.71216 D53 1.20881 -0.00020 0.00000 -0.00980 -0.00973 1.19907 D54 2.94299 0.00038 0.00000 0.00145 0.00132 2.94432 D55 -0.63598 0.00028 0.00000 0.03460 0.03461 -0.60136 D56 2.95904 0.00044 0.00000 0.01404 0.01409 2.97312 D57 -0.01207 0.00030 0.00000 0.00982 0.00983 -0.00224 D58 0.00204 0.00022 0.00000 0.00066 0.00076 0.00279 D59 -2.96907 0.00007 0.00000 -0.00356 -0.00350 -2.97257 D60 1.03054 0.00029 0.00000 -0.01854 -0.01888 1.01166 D61 3.05496 -0.00032 0.00000 -0.02962 -0.02959 3.02537 D62 -1.12936 -0.00020 0.00000 -0.02466 -0.02461 -1.15397 D63 2.77599 0.00004 0.00000 -0.04152 -0.04190 2.73409 D64 -1.48277 -0.00057 0.00000 -0.05260 -0.05261 -1.53538 D65 0.61610 -0.00045 0.00000 -0.04764 -0.04763 0.56847 D66 -0.78488 0.00009 0.00000 -0.00793 -0.00832 -0.79320 D67 1.23954 -0.00052 0.00000 -0.01901 -0.01903 1.22051 D68 -2.94478 -0.00041 0.00000 -0.01405 -0.01405 -2.95883 D69 -0.69517 -0.00031 0.00000 -0.02397 -0.02396 -0.71913 D70 -2.72563 0.00010 0.00000 -0.01648 -0.01681 -2.74243 D71 1.50198 -0.00069 0.00000 -0.02013 -0.02038 1.48160 D72 2.15433 -0.00050 0.00000 0.02342 0.02357 2.17790 D73 -2.10510 0.00068 0.00000 0.02946 0.02964 -2.07546 D74 -0.01571 0.00019 0.00000 0.02607 0.02624 0.01053 D75 -0.02137 -0.00047 0.00000 0.03015 0.02993 0.00856 D76 2.00238 0.00071 0.00000 0.03619 0.03600 2.03838 D77 -2.19142 0.00022 0.00000 0.03280 0.03261 -2.15881 D78 -2.04939 -0.00072 0.00000 0.02911 0.02908 -2.02031 D79 -0.02563 0.00045 0.00000 0.03515 0.03515 0.00951 D80 2.06376 -0.00003 0.00000 0.03176 0.03175 2.09551 D81 1.14850 0.00024 0.00000 -0.00170 -0.00179 1.14671 D82 2.94733 0.00050 0.00000 -0.00040 -0.00047 2.94686 D83 -0.58973 -0.00008 0.00000 0.00554 0.00545 -0.58428 D84 -1.01051 -0.00069 0.00000 -0.00905 -0.00905 -1.01956 D85 0.78831 -0.00043 0.00000 -0.00776 -0.00772 0.78059 D86 -2.74875 -0.00101 0.00000 -0.00182 -0.00181 -2.75055 D87 -3.03786 0.00107 0.00000 0.00608 0.00600 -3.03187 D88 -1.23904 0.00133 0.00000 0.00737 0.00732 -1.23172 D89 1.50709 0.00075 0.00000 0.01331 0.01324 1.52032 D90 -1.18829 -0.00011 0.00000 -0.00619 -0.00618 -1.19447 D91 1.78231 0.00013 0.00000 -0.00210 -0.00205 1.78026 D92 0.62158 0.00058 0.00000 -0.01800 -0.01802 0.60356 D93 -2.69101 0.00082 0.00000 -0.01391 -0.01389 -2.70490 D94 -2.93344 -0.00033 0.00000 -0.01200 -0.01205 -2.94549 D95 0.03716 -0.00009 0.00000 -0.00791 -0.00792 0.02924 Item Value Threshold Converged? Maximum Force 0.010442 0.000450 NO RMS Force 0.001576 0.000300 NO Maximum Displacement 0.142611 0.001800 NO RMS Displacement 0.021295 0.001200 NO Predicted change in Energy=-8.067654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068813 -0.755625 2.750353 2 1 0 -0.935757 -1.398100 2.921095 3 6 0 -0.066360 0.654448 2.755457 4 1 0 -0.926854 1.297712 2.954655 5 6 0 1.291006 -1.196390 3.160386 6 6 0 1.301550 1.083702 3.155878 7 8 0 2.097245 -0.059783 3.372835 8 8 0 1.850032 2.160390 3.327804 9 8 0 1.823477 -2.277616 3.350530 10 6 0 -1.230376 -0.759697 0.388089 11 1 0 -2.164730 -1.335536 0.322488 12 6 0 -0.020869 -1.392806 0.670710 13 1 0 0.013688 -2.478931 0.856550 14 6 0 1.258538 -0.766933 0.232383 15 1 0 2.111340 -1.132663 0.866936 16 1 0 1.464928 -1.129326 -0.814222 17 6 0 1.223025 0.756491 0.234351 18 1 0 2.062102 1.162650 0.861814 19 1 0 1.402178 1.131215 -0.812634 20 6 0 -0.078957 1.318444 0.687669 21 1 0 -0.092764 2.401806 0.888260 22 6 0 -1.260293 0.637785 0.398655 23 1 0 -2.218081 1.174030 0.339355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092482 0.000000 3 C 1.410084 2.235227 0.000000 4 H 2.234763 2.696035 1.092666 0.000000 5 C 1.487115 2.248648 2.330667 3.343916 0.000000 6 C 2.329263 3.349627 1.488547 2.247682 2.280121 7 O 2.358705 3.345783 2.360608 3.341084 1.409621 8 O 3.538158 4.537497 2.503598 2.931647 3.407126 9 O 2.501486 2.927684 3.538728 4.528135 1.220135 10 C 2.632401 2.628779 2.993187 3.303379 3.772758 11 H 3.259401 2.875248 3.779224 3.923600 4.473829 12 C 2.175595 2.429255 2.922240 3.643638 2.821007 13 H 2.561851 2.516344 3.664740 4.421503 2.929866 14 C 2.846429 3.527388 3.184584 4.055793 2.959508 15 H 2.905596 3.684403 3.391556 4.415418 2.436581 16 H 3.898488 4.448384 4.274260 5.080902 3.978977 17 C 3.207117 4.064627 2.833531 3.509266 3.518529 18 H 3.433243 4.448059 2.893873 3.651312 3.382764 19 H 4.291719 5.079774 3.887824 4.432220 4.605973 20 C 2.925154 3.619655 2.171818 2.420451 3.783585 21 H 3.665696 4.391166 2.557417 2.486909 4.474862 22 C 2.981895 3.257738 2.642020 2.660793 4.183358 23 H 3.762423 3.863364 3.276799 2.919307 5.088300 6 7 8 9 10 6 C 0.000000 7 O 1.409879 0.000000 8 O 1.220511 2.234347 0.000000 9 O 3.407163 2.234777 4.438143 0.000000 10 C 4.179644 4.524562 5.163114 4.517317 0.000000 11 H 5.088802 5.394127 6.113243 5.095327 1.099505 12 C 3.749392 3.683048 4.815145 3.371341 1.394134 13 H 4.431461 4.065118 5.567994 3.088010 2.173227 14 C 3.460277 3.326549 4.301246 3.510578 2.493790 15 H 3.287444 2.725950 4.119266 2.749914 3.396390 16 H 4.548173 4.367516 5.303481 4.335007 2.974365 17 C 2.940841 3.358667 3.454492 4.390548 2.888190 18 H 2.418139 2.792992 2.668626 4.252773 3.841907 19 H 3.970071 4.406784 4.289871 5.397180 3.456534 20 C 2.837773 3.720952 3.376416 4.862276 2.394616 21 H 2.970454 4.126581 3.127957 5.624210 3.396974 22 C 3.790007 4.539319 4.535676 5.169407 1.397842 23 H 4.508742 5.417226 5.143275 6.108619 2.171919 11 12 13 14 15 11 H 0.000000 12 C 2.172713 0.000000 13 H 2.517554 1.102451 0.000000 14 C 3.471339 1.490211 2.206846 0.000000 15 H 4.315363 2.156964 2.492527 1.124138 0.000000 16 H 3.809075 2.117083 2.592105 1.126636 1.801153 17 C 3.982617 2.521341 3.509641 1.523839 2.181322 18 H 4.939425 3.302369 4.178174 2.182932 2.295846 19 H 4.482878 3.255158 4.212746 2.171557 2.906717 20 C 3.395205 2.711925 3.802257 2.518923 3.292030 21 H 4.310554 3.801523 4.882000 3.506722 4.165453 22 C 2.172052 2.394470 3.398031 2.888839 3.836884 23 H 2.510190 3.395023 4.311891 3.983172 4.933868 16 17 18 19 20 16 H 0.000000 17 C 2.171251 0.000000 18 H 2.901529 1.123710 0.000000 19 H 2.261412 1.126362 1.800073 0.000000 20 C 3.260496 1.488773 2.153771 2.116536 0.000000 21 H 4.218263 2.205892 2.485891 2.596592 1.101863 22 C 3.467071 2.491577 3.395336 2.966386 1.393693 23 H 4.494524 3.467935 4.311967 3.799367 2.172103 21 22 23 21 H 0.000000 22 C 2.171314 0.000000 23 H 2.515095 1.099287 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 -0.306218 -0.717137 -1.092536 2 1 0 0.053891 -1.374768 -1.887119 3 6 0 -0.286963 0.692719 -1.108947 4 1 0 0.068974 1.320898 -1.929080 5 6 0 -1.444845 -1.128516 -0.228935 6 6 0 -1.407252 1.151253 -0.242649 7 8 0 -2.070527 0.024974 0.285860 8 8 0 -1.849721 2.239576 0.088144 9 8 0 -1.930630 -2.197809 0.101755 10 6 0 2.287151 -0.761970 -0.643131 11 1 0 2.879222 -1.356122 -1.354009 12 6 0 1.336540 -1.369532 0.175904 13 1 0 1.146788 -2.453307 0.106449 14 6 0 0.950163 -0.722682 1.461604 15 1 0 -0.070760 -1.067010 1.782292 16 1 0 1.669046 -1.089226 2.247837 17 6 0 0.996263 0.799749 1.415092 18 1 0 0.002731 1.226825 1.720419 19 1 0 1.744439 1.169639 2.171470 20 6 0 1.404695 1.340154 0.089350 21 1 0 1.269631 2.424588 -0.051580 22 6 0 2.320790 0.634721 -0.688797 23 1 0 2.941116 1.152014 -1.434476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2189706 0.8798988 0.6749479 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 470.4402844889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.007869 0.001195 -0.011316 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) = -0.503692761824E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000410587 0.001199655 -0.000033037 2 1 0.000066406 0.000064443 0.000133736 3 6 -0.000137493 -0.001133161 0.000907728 4 1 -0.000050653 -0.000060496 -0.000339237 5 6 -0.000149325 0.000716025 -0.000185189 6 6 0.000068721 -0.000236028 -0.000392639 7 8 0.000193256 0.000206450 0.000486220 8 8 0.000018046 -0.000081579 0.000089252 9 8 0.000612116 -0.000580845 -0.000257005 10 6 0.000466612 0.000158657 0.000356552 11 1 -0.000000720 0.000069149 -0.000007769 12 6 -0.000154703 0.000234781 -0.000839261 13 1 -0.000051432 0.000195304 -0.000083685 14 6 -0.000061001 0.000780984 0.000075781 15 1 -0.000422700 0.000082921 0.000204680 16 1 0.000053719 0.000120701 0.000285317 17 6 0.000423449 -0.001252089 -0.000153025 18 1 0.000133834 -0.000244740 0.000113943 19 1 0.000066593 -0.000120658 0.000047056 20 6 -0.000457172 0.000083396 -0.000498348 21 1 0.000053148 0.000271803 -0.000076053 22 6 -0.000088773 -0.000429349 0.000021658 23 1 -0.000171342 -0.000045326 0.000143326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001252089 RMS 0.000391995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001285041 RMS 0.000193151 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 18 24 25 26 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06736 0.00163 0.00366 0.00697 0.01331 Eigenvalues --- 0.01818 0.01900 0.01982 0.02228 0.02751 Eigenvalues --- 0.02856 0.03050 0.03485 0.03575 0.03854 Eigenvalues --- 0.03998 0.04431 0.04902 0.05186 0.05677 Eigenvalues --- 0.06449 0.06810 0.07131 0.07339 0.07854 Eigenvalues --- 0.08293 0.08616 0.09177 0.09866 0.10243 Eigenvalues --- 0.11519 0.11660 0.12758 0.14007 0.15668 Eigenvalues --- 0.15877 0.17669 0.18870 0.19313 0.25010 Eigenvalues --- 0.25691 0.26872 0.27955 0.31322 0.31362 Eigenvalues --- 0.31477 0.31608 0.32115 0.32662 0.32728 Eigenvalues --- 0.33058 0.33117 0.33983 0.34080 0.34234 Eigenvalues --- 0.36166 0.37136 0.42994 0.44290 0.48730 Eigenvalues --- 0.56301 0.96399 1.002351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 D30 D4 D12 1 0.53484 0.49121 0.18311 -0.16048 -0.15729 D29 R2 D2 D55 D52 1 0.15631 -0.14045 0.13934 0.13660 0.13625 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01192 -0.01337 0.00078 -0.06736 2 R2 0.06393 -0.14045 -0.00012 0.00163 3 R3 -0.00278 -0.00521 -0.00031 0.00366 4 R4 -0.25679 0.53484 -0.00053 0.00697 5 R5 0.01189 -0.01124 -0.00032 0.01331 6 R6 0.00212 -0.01129 -0.00009 0.01818 7 R7 -0.27585 0.49121 0.00003 0.01900 8 R8 -0.00140 -0.01383 0.00000 0.01982 9 R9 0.00073 -0.00742 -0.00004 0.02228 10 R10 0.35298 0.05844 0.00000 0.02751 11 R11 -0.00738 -0.01867 0.00000 0.02856 12 R12 0.00068 -0.01281 -0.00006 0.03050 13 R13 -0.00262 0.00470 0.00006 0.03485 14 R14 0.05586 -0.07881 0.00006 0.03575 15 R15 -0.03355 0.09874 -0.00009 0.03854 16 R16 0.00683 -0.00177 0.00001 0.03998 17 R17 0.02428 0.00315 -0.00003 0.04431 18 R18 0.01174 -0.00270 -0.00001 0.04902 19 R19 -0.00227 -0.00325 0.00000 0.05186 20 R20 0.00779 -0.01630 0.00010 0.05677 21 R21 -0.00115 0.00139 0.00001 0.06449 22 R22 -0.00284 0.00896 0.00005 0.06810 23 R23 0.02553 0.01510 -0.00010 0.07131 24 R24 0.00693 0.00342 -0.00004 0.07339 25 R25 0.05617 -0.06931 -0.00004 0.07854 26 R26 -0.00258 0.00805 0.00006 0.08293 27 A1 -0.05478 0.04157 -0.00016 0.08616 28 A2 -0.02190 0.02027 -0.00016 0.09177 29 A3 0.11991 -0.09669 0.00011 0.09866 30 A4 -0.01291 0.01837 -0.00001 0.10243 31 A5 0.00123 -0.00998 0.00003 0.11519 32 A6 0.05380 -0.05125 0.00008 0.11660 33 A7 -0.05559 0.05176 -0.00013 0.12758 34 A8 -0.00763 0.01256 0.00011 0.14007 35 A9 0.00560 -0.01317 -0.00004 0.15668 36 A10 -0.02859 0.00166 -0.00009 0.15877 37 A11 0.11421 -0.09014 0.00020 0.17669 38 A12 0.05316 -0.02110 0.00003 0.18870 39 A13 0.00724 -0.00707 -0.00005 0.19313 40 A14 -0.00160 0.00715 0.00001 0.25010 41 A15 -0.04675 0.02997 -0.00067 0.25691 42 A16 -0.00563 0.00011 0.00062 0.26872 43 A17 0.05577 0.01404 -0.00025 0.27955 44 A18 0.00192 -0.05603 -0.00007 0.31322 45 A19 0.00345 0.00010 0.00004 0.31362 46 A20 -0.00282 -0.00032 -0.00015 0.31477 47 A21 -0.00063 0.00020 -0.00017 0.31608 48 A22 0.00996 -0.02320 0.00024 0.32115 49 A23 -0.00595 0.01387 0.00003 0.32662 50 A24 0.02800 -0.02104 -0.00027 0.32728 51 A25 -0.01896 0.00755 -0.00003 0.33058 52 A26 0.06230 -0.05141 0.00006 0.33117 53 A27 0.01864 -0.03036 0.00006 0.33983 54 A28 0.08718 -0.05734 0.00007 0.34080 55 A29 -0.01429 0.02136 -0.00003 0.34234 56 A30 -0.04857 0.03825 0.00126 0.36166 57 A31 -0.00309 -0.00479 -0.00030 0.37136 58 A32 -0.00141 -0.02326 -0.00009 0.42994 59 A33 0.00861 0.00276 0.00043 0.44290 60 A34 -0.02531 0.02551 0.00030 0.48730 61 A35 -0.00475 0.00945 -0.00127 0.56301 62 A36 0.02144 -0.00722 -0.00056 0.96399 63 A37 0.00228 -0.00770 0.00044 1.00235 64 A38 -0.11561 0.09529 0.000001000.00000 65 A39 0.00525 0.00189 0.000001000.00000 66 A40 0.00070 -0.00552 0.000001000.00000 67 A41 -0.01176 0.00746 0.000001000.00000 68 A42 0.00463 -0.01041 0.000001000.00000 69 A43 -0.00268 0.01250 0.000001000.00000 70 A44 0.00495 -0.00767 0.000001000.00000 71 A45 0.06007 -0.04187 0.000001000.00000 72 A46 0.02429 -0.03380 0.000001000.00000 73 A47 0.07314 -0.03363 0.000001000.00000 74 A48 -0.00194 0.02447 0.000001000.00000 75 A49 -0.04561 0.02949 0.000001000.00000 76 A50 -0.01498 -0.01127 0.000001000.00000 77 A51 -0.01890 0.01283 0.000001000.00000 78 A52 0.02786 -0.02591 0.000001000.00000 79 A53 -0.00626 0.01105 0.000001000.00000 80 D1 -0.00288 0.01011 0.000001000.00000 81 D2 -0.19115 0.13934 0.000001000.00000 82 D3 -0.13214 0.11544 0.000001000.00000 83 D4 0.18660 -0.16048 0.000001000.00000 84 D5 -0.00168 -0.03125 0.000001000.00000 85 D6 0.05733 -0.05516 0.000001000.00000 86 D7 0.13096 -0.10639 0.000001000.00000 87 D8 -0.05732 0.02284 0.000001000.00000 88 D9 0.00169 -0.00107 0.000001000.00000 89 D10 0.19165 -0.13231 0.000001000.00000 90 D11 0.19267 -0.10881 0.000001000.00000 91 D12 0.14852 -0.15729 0.000001000.00000 92 D13 0.00348 0.03416 0.000001000.00000 93 D14 0.00450 0.05766 0.000001000.00000 94 D15 -0.03965 0.00918 0.000001000.00000 95 D16 0.02213 0.00859 0.000001000.00000 96 D17 0.02315 0.03210 0.000001000.00000 97 D18 -0.00673 -0.01002 0.000001000.00000 98 D19 -0.00556 -0.01880 0.000001000.00000 99 D20 -0.02854 0.00837 0.000001000.00000 100 D21 0.00509 -0.01465 0.000001000.00000 101 D22 0.00626 -0.02343 0.000001000.00000 102 D23 -0.01671 0.00374 0.000001000.00000 103 D24 -0.00243 -0.01153 0.000001000.00000 104 D25 -0.00127 -0.02031 0.000001000.00000 105 D26 -0.02424 0.00686 0.000001000.00000 106 D27 -0.00066 0.01865 0.000001000.00000 107 D28 -0.00018 0.04545 0.000001000.00000 108 D29 -0.18598 0.15631 0.000001000.00000 109 D30 -0.18550 0.18311 0.000001000.00000 110 D31 -0.02559 0.03751 0.000001000.00000 111 D32 -0.02511 0.06430 0.000001000.00000 112 D33 0.01095 -0.01320 0.000001000.00000 113 D34 -0.00764 -0.01989 0.000001000.00000 114 D35 -0.00915 0.00245 0.000001000.00000 115 D36 0.02450 -0.03033 0.000001000.00000 116 D37 0.00590 -0.03702 0.000001000.00000 117 D38 0.00440 -0.01468 0.000001000.00000 118 D39 0.02614 -0.01223 0.000001000.00000 119 D40 0.00755 -0.01892 0.000001000.00000 120 D41 0.00604 0.00343 0.000001000.00000 121 D42 -0.00348 -0.02311 0.000001000.00000 122 D43 -0.00429 -0.04176 0.000001000.00000 123 D44 -0.03435 0.01393 0.000001000.00000 124 D45 0.05884 -0.01424 0.000001000.00000 125 D46 0.04766 -0.00555 0.000001000.00000 126 D47 0.05398 -0.00938 0.000001000.00000 127 D48 0.00268 0.00318 0.000001000.00000 128 D49 0.00230 -0.01798 0.000001000.00000 129 D50 -0.05279 0.04571 0.000001000.00000 130 D51 0.00479 -0.01794 0.000001000.00000 131 D52 -0.18272 0.13625 0.000001000.00000 132 D53 -0.02981 0.04606 0.000001000.00000 133 D54 0.02777 -0.01758 0.000001000.00000 134 D55 -0.15974 0.13660 0.000001000.00000 135 D56 0.00210 -0.02444 0.000001000.00000 136 D57 -0.01531 -0.01193 0.000001000.00000 137 D58 -0.01734 -0.02836 0.000001000.00000 138 D59 -0.03475 -0.01584 0.000001000.00000 139 D60 0.08406 -0.03978 0.000001000.00000 140 D61 0.08250 -0.03910 0.000001000.00000 141 D62 0.07568 -0.03113 0.000001000.00000 142 D63 0.19718 -0.12481 0.000001000.00000 143 D64 0.19562 -0.12414 0.000001000.00000 144 D65 0.18880 -0.11616 0.000001000.00000 145 D66 0.01631 0.02766 0.000001000.00000 146 D67 0.01475 0.02834 0.000001000.00000 147 D68 0.00794 0.03631 0.000001000.00000 148 D69 -0.00001 -0.04735 0.000001000.00000 149 D70 -0.00682 -0.04408 0.000001000.00000 150 D71 -0.01807 -0.03653 0.000001000.00000 151 D72 -0.06147 0.03040 0.000001000.00000 152 D73 -0.05249 0.01571 0.000001000.00000 153 D74 -0.05331 0.00697 0.000001000.00000 154 D75 -0.05756 0.04781 0.000001000.00000 155 D76 -0.04858 0.03312 0.000001000.00000 156 D77 -0.04940 0.02438 0.000001000.00000 157 D78 -0.06527 0.04495 0.000001000.00000 158 D79 -0.05629 0.03026 0.000001000.00000 159 D80 -0.05711 0.02152 0.000001000.00000 160 D81 0.00039 0.03798 0.000001000.00000 161 D82 0.06017 -0.01636 0.000001000.00000 162 D83 -0.11003 0.09509 0.000001000.00000 163 D84 0.00426 0.02029 0.000001000.00000 164 D85 0.06404 -0.03406 0.000001000.00000 165 D86 -0.10616 0.07739 0.000001000.00000 166 D87 -0.00258 0.03040 0.000001000.00000 167 D88 0.05720 -0.02394 0.000001000.00000 168 D89 -0.11300 0.08751 0.000001000.00000 169 D90 0.04862 -0.02589 0.000001000.00000 170 D91 0.06948 -0.04212 0.000001000.00000 171 D92 0.15365 -0.08920 0.000001000.00000 172 D93 0.17451 -0.10543 0.000001000.00000 173 D94 -0.02190 0.03598 0.000001000.00000 174 D95 -0.00104 0.01975 0.000001000.00000 RFO step: Lambda0=9.021486054D-06 Lambda=-9.72117328D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01212796 RMS(Int)= 0.00009459 Iteration 2 RMS(Cart)= 0.00010567 RMS(Int)= 0.00003979 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06449 -0.00007 0.00000 0.00022 0.00022 2.06471 R2 2.66467 -0.00106 0.00000 -0.00100 -0.00103 2.66364 R3 2.81024 0.00041 0.00000 0.00240 0.00237 2.81261 R4 4.11128 0.00032 0.00000 -0.00792 -0.00798 4.10329 R5 2.06484 -0.00006 0.00000 0.00008 0.00008 2.06492 R6 2.81295 0.00012 0.00000 0.00116 0.00116 2.81410 R7 4.10414 0.00038 0.00000 -0.00331 -0.00329 4.10085 R8 2.66380 -0.00001 0.00000 0.00051 0.00053 2.66432 R9 2.30572 0.00074 0.00000 0.00105 0.00105 2.30677 R10 4.60447 -0.00033 0.00000 -0.03767 -0.03764 4.56683 R11 2.66429 -0.00023 0.00000 -0.00007 -0.00004 2.66425 R12 2.30643 -0.00005 0.00000 0.00030 0.00030 2.30673 R13 2.07776 -0.00004 0.00000 -0.00009 -0.00009 2.07768 R14 2.63453 -0.00048 0.00000 -0.00146 -0.00144 2.63309 R15 2.64154 -0.00053 0.00000 -0.00131 -0.00128 2.64026 R16 2.08333 -0.00021 0.00000 -0.00075 -0.00075 2.08258 R17 2.81609 -0.00028 0.00000 -0.00197 -0.00197 2.81412 R18 2.12431 -0.00025 0.00000 -0.00069 -0.00067 2.12364 R19 2.12903 -0.00029 0.00000 -0.00077 -0.00077 2.12827 R20 2.87964 -0.00129 0.00000 -0.00422 -0.00425 2.87539 R21 2.12350 0.00008 0.00000 0.00025 0.00025 2.12376 R22 2.12852 -0.00007 0.00000 -0.00035 -0.00035 2.12817 R23 2.81337 0.00059 0.00000 0.00151 0.00150 2.81487 R24 2.08222 0.00025 0.00000 0.00078 0.00078 2.08300 R25 2.63370 0.00003 0.00000 0.00023 0.00024 2.63393 R26 2.07735 0.00012 0.00000 0.00046 0.00046 2.07781 A1 2.20049 -0.00001 0.00000 -0.00269 -0.00270 2.19779 A2 2.10393 0.00002 0.00000 -0.00101 -0.00104 2.10289 A3 1.56544 0.00002 0.00000 -0.00040 -0.00035 1.56509 A4 1.86899 0.00000 0.00000 -0.00105 -0.00105 1.86795 A5 1.87161 0.00002 0.00000 0.00361 0.00355 1.87515 A6 1.72805 -0.00008 0.00000 0.00700 0.00699 1.73504 A7 2.19937 0.00001 0.00000 -0.00146 -0.00147 2.19790 A8 1.86601 0.00005 0.00000 0.00086 0.00085 1.86685 A9 1.87787 -0.00006 0.00000 -0.00233 -0.00238 1.87549 A10 2.10005 0.00001 0.00000 0.00085 0.00087 2.10092 A11 1.55981 -0.00002 0.00000 0.00375 0.00379 1.56360 A12 1.74496 -0.00004 0.00000 -0.00235 -0.00234 1.74262 A13 1.90241 0.00008 0.00000 0.00098 0.00090 1.90331 A14 2.35274 0.00012 0.00000 0.00090 0.00079 2.35353 A15 1.61138 -0.00007 0.00000 -0.00031 -0.00038 1.61100 A16 2.02799 -0.00019 0.00000 -0.00181 -0.00165 2.02634 A17 1.49894 0.00016 0.00000 0.03103 0.03108 1.53002 A18 1.59373 -0.00014 0.00000 -0.02881 -0.02879 1.56495 A19 1.90302 0.00024 0.00000 0.00039 0.00034 1.90336 A20 2.35357 -0.00003 0.00000 0.00004 0.00006 2.35363 A21 2.02660 -0.00021 0.00000 -0.00043 -0.00040 2.02619 A22 1.88387 -0.00036 0.00000 -0.00059 -0.00064 1.88323 A23 2.10774 0.00002 0.00000 0.00016 0.00016 2.10790 A24 2.10117 -0.00010 0.00000 -0.00030 -0.00029 2.10088 A25 2.06127 0.00009 0.00000 0.00057 0.00056 2.06183 A26 1.61247 -0.00003 0.00000 0.00472 0.00472 1.61719 A27 1.69924 0.00000 0.00000 0.00348 0.00348 1.70273 A28 1.74881 -0.00004 0.00000 -0.00811 -0.00814 1.74067 A29 2.10455 -0.00010 0.00000 -0.00055 -0.00056 2.10399 A30 2.08804 0.00020 0.00000 0.00135 0.00135 2.08940 A31 2.02244 -0.00007 0.00000 -0.00089 -0.00088 2.02156 A32 1.92691 0.00004 0.00000 -0.00129 -0.00123 1.92568 A33 1.87070 0.00000 0.00000 0.00038 0.00035 1.87105 A34 1.98175 0.00011 0.00000 0.00048 0.00048 1.98223 A35 1.85538 0.00001 0.00000 -0.00075 -0.00072 1.85466 A36 1.92006 -0.00009 0.00000 0.00125 0.00116 1.92121 A37 1.90397 -0.00007 0.00000 -0.00017 -0.00014 1.90383 A38 1.85920 0.00023 0.00000 0.00558 0.00548 1.86467 A39 1.92268 -0.00012 0.00000 -0.00134 -0.00136 1.92132 A40 1.90465 -0.00010 0.00000 -0.00062 -0.00060 1.90405 A41 1.98028 -0.00005 0.00000 0.00087 0.00087 1.98114 A42 1.85461 0.00003 0.00000 0.00079 0.00079 1.85540 A43 1.92470 0.00014 0.00000 -0.00037 -0.00037 1.92433 A44 1.87188 0.00011 0.00000 0.00072 0.00073 1.87261 A45 1.74105 -0.00012 0.00000 -0.00189 -0.00192 1.73913 A46 1.69849 0.00003 0.00000 0.00261 0.00265 1.70114 A47 1.62386 -0.00001 0.00000 -0.00227 -0.00227 1.62159 A48 2.02363 0.00005 0.00000 -0.00126 -0.00128 2.02235 A49 2.08724 -0.00001 0.00000 0.00092 0.00093 2.08817 A50 2.10286 0.00000 0.00000 0.00098 0.00100 2.10386 A51 2.06200 -0.00021 0.00000 -0.00018 -0.00020 2.06180 A52 2.10125 0.00001 0.00000 -0.00052 -0.00051 2.10074 A53 2.10769 0.00019 0.00000 0.00038 0.00039 2.10808 D1 0.02735 -0.00012 0.00000 -0.01711 -0.01710 0.01024 D2 2.66044 0.00001 0.00000 -0.01623 -0.01622 2.64422 D3 -1.76145 -0.00004 0.00000 -0.01948 -0.01948 -1.78092 D4 -2.62318 -0.00015 0.00000 -0.00709 -0.00712 -2.63030 D5 0.00991 -0.00002 0.00000 -0.00621 -0.00623 0.00368 D6 1.87122 -0.00007 0.00000 -0.00946 -0.00949 1.86172 D7 1.81904 -0.00007 0.00000 -0.01598 -0.01598 1.80306 D8 -1.83105 0.00006 0.00000 -0.01511 -0.01509 -1.84614 D9 0.03025 0.00001 0.00000 -0.01836 -0.01836 0.01189 D10 -2.70829 0.00005 0.00000 0.02516 0.02515 -2.68314 D11 0.42261 0.00015 0.00000 0.03335 0.03336 0.45597 D12 2.06615 -0.00010 0.00000 -0.00759 -0.00762 2.05853 D13 -0.02513 0.00008 0.00000 0.01524 0.01526 -0.00986 D14 3.10577 0.00017 0.00000 0.02344 0.02347 3.12924 D15 -1.53388 -0.00008 0.00000 -0.01750 -0.01751 -1.55139 D16 1.91671 0.00007 0.00000 0.02160 0.02155 1.93826 D17 -1.23558 0.00016 0.00000 0.02979 0.02977 -1.20581 D18 1.17034 -0.00009 0.00000 0.01466 0.01467 1.18501 D19 -0.94593 0.00002 0.00000 0.01394 0.01393 -0.93200 D20 -3.00643 0.00010 0.00000 0.01589 0.01588 -2.99055 D21 -1.06275 -0.00010 0.00000 0.01685 0.01686 -1.04589 D22 3.10416 0.00001 0.00000 0.01613 0.01613 3.12029 D23 1.04365 0.00010 0.00000 0.01808 0.01808 1.06173 D24 -3.00251 -0.00008 0.00000 0.01418 0.01418 -2.98833 D25 1.16441 0.00003 0.00000 0.01347 0.01344 1.17785 D26 -0.89610 0.00012 0.00000 0.01541 0.01539 -0.88071 D27 0.00837 -0.00005 0.00000 -0.00475 -0.00474 0.00364 D28 -3.13210 0.00000 0.00000 -0.00420 -0.00422 -3.13632 D29 2.67621 0.00007 0.00000 -0.00475 -0.00473 2.67148 D30 -0.46426 0.00012 0.00000 -0.00420 -0.00421 -0.46847 D31 -1.94606 0.00002 0.00000 -0.00154 -0.00147 -1.94753 D32 1.19665 0.00007 0.00000 -0.00099 -0.00095 1.19570 D33 -1.09746 0.00008 0.00000 0.01537 0.01534 -1.08212 D34 3.12604 0.00005 0.00000 0.01644 0.01643 -3.14072 D35 1.00954 0.00005 0.00000 0.01549 0.01546 1.02499 D36 2.95457 0.00009 0.00000 0.01601 0.01599 2.97055 D37 0.89488 0.00006 0.00000 0.01708 0.01708 0.91196 D38 -1.22162 0.00006 0.00000 0.01613 0.01611 -1.20552 D39 0.84772 0.00010 0.00000 0.01462 0.01456 0.86229 D40 -1.21196 0.00006 0.00000 0.01569 0.01566 -1.19631 D41 2.95472 0.00007 0.00000 0.01473 0.01468 2.96940 D42 0.03032 -0.00011 0.00000 -0.01818 -0.01820 0.01212 D43 -3.10282 -0.00019 0.00000 -0.02468 -0.02469 -3.12751 D44 1.61936 -0.00013 0.00000 -0.00793 -0.00797 1.61139 D45 0.03573 0.00002 0.00000 0.02124 0.02120 0.05694 D46 -1.86476 -0.00006 0.00000 0.01967 0.01956 -1.84520 D47 2.39087 0.00012 0.00000 0.01981 0.02009 2.41096 D48 -0.02413 0.00010 0.00000 0.01431 0.01431 -0.00982 D49 3.11658 0.00006 0.00000 0.01388 0.01390 3.13048 D50 -1.77058 0.00001 0.00000 -0.00650 -0.00652 -1.77710 D51 -0.02534 -0.00002 0.00000 0.00036 0.00035 -0.02499 D52 2.71216 0.00004 0.00000 -0.00011 -0.00009 2.71207 D53 1.19907 0.00006 0.00000 -0.00369 -0.00373 1.19535 D54 2.94432 0.00003 0.00000 0.00317 0.00314 2.94746 D55 -0.60136 0.00009 0.00000 0.00271 0.00270 -0.59866 D56 2.97312 0.00003 0.00000 0.00229 0.00229 2.97541 D57 -0.00224 0.00002 0.00000 0.00440 0.00440 0.00216 D58 0.00279 -0.00003 0.00000 -0.00056 -0.00054 0.00225 D59 -2.97257 -0.00004 0.00000 0.00155 0.00158 -2.97100 D60 1.01166 -0.00008 0.00000 -0.00027 -0.00033 1.01133 D61 3.02537 -0.00005 0.00000 -0.00162 -0.00162 3.02375 D62 -1.15397 -0.00007 0.00000 -0.00127 -0.00125 -1.15522 D63 2.73409 -0.00008 0.00000 0.00078 0.00070 2.73479 D64 -1.53538 -0.00006 0.00000 -0.00057 -0.00059 -1.53597 D65 0.56847 -0.00007 0.00000 -0.00022 -0.00023 0.56824 D66 -0.79320 -0.00003 0.00000 0.00038 0.00032 -0.79288 D67 1.22051 0.00000 0.00000 -0.00097 -0.00097 1.21954 D68 -2.95883 -0.00002 0.00000 -0.00062 -0.00060 -2.95943 D69 -0.71913 -0.00005 0.00000 -0.01523 -0.01526 -0.73439 D70 -2.74243 -0.00008 0.00000 -0.01461 -0.01466 -2.75710 D71 1.48160 0.00005 0.00000 -0.01464 -0.01470 1.46690 D72 2.17790 0.00006 0.00000 -0.00475 -0.00475 2.17315 D73 -2.07546 -0.00003 0.00000 -0.00492 -0.00492 -2.08038 D74 0.01053 0.00000 0.00000 -0.00387 -0.00386 0.00668 D75 0.00856 0.00000 0.00000 -0.00438 -0.00438 0.00417 D76 2.03838 -0.00009 0.00000 -0.00454 -0.00455 2.03384 D77 -2.15881 -0.00006 0.00000 -0.00350 -0.00349 -2.16229 D78 -2.02031 0.00009 0.00000 -0.00408 -0.00409 -2.02440 D79 0.00951 0.00000 0.00000 -0.00425 -0.00426 0.00526 D80 2.09551 0.00003 0.00000 -0.00321 -0.00319 2.09231 D81 1.14671 0.00005 0.00000 0.00306 0.00301 1.14972 D82 2.94686 0.00003 0.00000 0.00468 0.00465 2.95151 D83 -0.58428 0.00013 0.00000 0.00663 0.00661 -0.57767 D84 -1.01956 0.00013 0.00000 0.00447 0.00444 -1.01512 D85 0.78059 0.00011 0.00000 0.00608 0.00608 0.78667 D86 -2.75055 0.00022 0.00000 0.00803 0.00804 -2.74251 D87 -3.03187 -0.00004 0.00000 0.00332 0.00329 -3.02858 D88 -1.23172 -0.00006 0.00000 0.00493 0.00493 -1.22679 D89 1.52032 0.00005 0.00000 0.00688 0.00689 1.52721 D90 -1.19447 -0.00004 0.00000 -0.00141 -0.00137 -1.19583 D91 1.78026 -0.00005 0.00000 -0.00362 -0.00358 1.77667 D92 0.60356 -0.00018 0.00000 -0.00479 -0.00479 0.59877 D93 -2.70490 -0.00020 0.00000 -0.00700 -0.00701 -2.71191 D94 -2.94549 -0.00006 0.00000 -0.00325 -0.00325 -2.94874 D95 0.02924 -0.00008 0.00000 -0.00546 -0.00547 0.02377 Item Value Threshold Converged? Maximum Force 0.001285 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.061314 0.001800 NO RMS Displacement 0.012121 0.001200 NO Predicted change in Energy=-4.496760D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061116 -0.757145 2.744684 2 1 0 -0.922027 -1.405482 2.924306 3 6 0 -0.071066 0.652327 2.753984 4 1 0 -0.939119 1.286135 2.950925 5 6 0 1.304955 -1.185996 3.151108 6 6 0 1.291542 1.093743 3.161477 7 8 0 2.095839 -0.042448 3.384813 8 8 0 1.830111 2.175320 3.335181 9 8 0 1.855171 -2.262784 3.318084 10 6 0 -1.235809 -0.754514 0.387343 11 1 0 -2.172929 -1.325442 0.319098 12 6 0 -0.030315 -1.393981 0.669031 13 1 0 -0.001776 -2.480507 0.851154 14 6 0 1.252642 -0.775042 0.234800 15 1 0 2.101173 -1.148950 0.869680 16 1 0 1.459074 -1.135844 -0.811911 17 6 0 1.226960 0.746321 0.240533 18 1 0 2.065125 1.144058 0.874810 19 1 0 1.415436 1.121888 -0.804313 20 6 0 -0.074091 1.316990 0.688205 21 1 0 -0.080944 2.401246 0.886573 22 6 0 -1.258905 0.642416 0.398559 23 1 0 -2.214677 1.182960 0.341275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092599 0.000000 3 C 1.409538 2.233321 0.000000 4 H 2.233477 2.691803 1.092710 0.000000 5 C 1.488370 2.249236 2.330360 3.344754 0.000000 6 C 2.330061 3.346978 1.489160 2.248821 2.279802 7 O 2.360723 3.343268 2.361384 3.341311 1.409899 8 O 3.539036 4.534889 2.504350 2.933758 3.407069 9 O 2.503576 2.933063 3.539276 4.531853 1.220693 10 C 2.633812 2.637878 2.989451 3.290019 3.778896 11 H 3.265912 2.891067 3.775985 3.907573 4.487249 12 C 2.171369 2.425190 2.921654 3.635379 2.826112 13 H 2.561046 2.510080 3.666090 4.413077 2.945012 14 C 2.832985 3.515692 3.183689 4.053345 2.945586 15 H 2.888710 3.664292 3.393202 4.416400 2.416661 16 H 3.886356 4.438657 4.272528 5.077031 3.966332 17 C 3.192228 4.055988 2.830395 3.511341 3.494478 18 H 3.410558 4.429861 2.887283 3.654575 3.344928 19 H 4.278593 5.074834 3.884798 4.435394 4.580818 20 C 2.920841 3.623672 2.170076 2.422628 3.772612 21 H 3.664479 4.398972 2.558522 2.498296 4.462863 22 C 2.982914 3.269063 2.638008 2.651643 4.182464 23 H 3.765397 3.878534 3.270750 2.906539 5.088707 6 7 8 9 10 6 C 0.000000 7 O 1.409859 0.000000 8 O 1.220671 2.234182 0.000000 9 O 3.407122 2.234338 4.438208 0.000000 10 C 4.183225 4.537812 5.164643 4.518659 0.000000 11 H 5.092556 5.409903 6.113625 5.108631 1.099459 12 C 3.761430 3.704408 4.827986 3.365614 1.393371 13 H 4.448093 4.094331 5.585958 3.095384 2.171868 14 C 3.472651 3.342193 4.318619 3.476070 2.493206 15 H 3.307190 2.747775 4.147643 2.701079 3.394654 16 H 4.559269 4.383318 5.319760 4.299273 2.974226 17 C 2.942241 3.356129 3.461600 4.349791 2.887782 18 H 2.414499 2.776482 2.678089 4.197647 3.839058 19 H 3.967825 4.400841 4.291514 5.351965 3.459773 20 C 2.834055 3.718651 3.371825 4.842840 2.393999 21 H 2.961160 4.117187 3.114299 5.604816 3.397317 22 C 3.787109 4.543243 4.529412 5.163457 1.397165 23 H 4.500563 5.417130 5.129188 6.107226 2.171201 11 12 13 14 15 11 H 0.000000 12 C 2.172083 0.000000 13 H 2.516180 1.102054 0.000000 14 C 3.470530 1.489168 2.205010 0.000000 15 H 4.313030 2.154887 2.489133 1.123781 0.000000 16 H 3.808750 2.116154 2.589979 1.126231 1.800059 17 C 3.982162 2.518976 3.506432 1.521590 2.179937 18 H 4.936430 3.297704 4.172543 2.180065 2.293296 19 H 4.486406 3.254310 4.210263 2.169009 2.903307 20 C 3.394673 2.711392 3.801679 2.518411 3.293260 21 H 4.311221 3.801793 4.882524 3.506004 4.167230 22 C 2.171224 2.393637 3.396743 2.888576 3.836805 23 H 2.508847 3.394037 4.310209 3.983392 4.933921 16 17 18 19 20 16 H 0.000000 17 C 2.168885 0.000000 18 H 2.900048 1.123843 0.000000 19 H 2.258166 1.126179 1.800568 0.000000 20 C 3.258426 1.489566 2.154292 2.117633 0.000000 21 H 4.215152 2.206073 2.487222 2.595189 1.102274 22 C 3.466245 2.493049 3.395238 2.971346 1.393818 23 H 4.494791 3.470687 4.313106 3.807076 2.172656 21 22 23 21 H 0.000000 22 C 2.172380 0.000000 23 H 2.516821 1.099532 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 -0.293708 -0.708008 -1.097134 2 1 0 0.066967 -1.353075 -1.901854 3 6 0 -0.289404 0.701515 -1.102237 4 1 0 0.066911 1.338695 -1.915290 5 6 0 -1.430171 -1.137221 -0.237207 6 6 0 -1.421020 1.142560 -0.240540 7 8 0 -2.080977 0.006069 0.269898 8 8 0 -1.874674 2.224054 0.097996 9 8 0 -1.894360 -2.214108 0.101811 10 6 0 2.302397 -0.718959 -0.653194 11 1 0 2.908436 -1.288158 -1.372597 12 6 0 1.360533 -1.359271 0.149535 13 1 0 1.192129 -2.444574 0.058540 14 6 0 0.955994 -0.746349 1.445026 15 1 0 -0.059002 -1.117831 1.752709 16 1 0 1.677303 -1.114871 2.227523 17 6 0 0.972938 0.775072 1.429999 18 1 0 -0.032202 1.175234 1.734282 19 1 0 1.706445 1.142954 2.201302 20 6 0 1.382324 1.351862 0.119075 21 1 0 1.230847 2.437479 0.002889 22 6 0 2.312866 0.678065 -0.670114 23 1 0 2.925753 1.220428 -1.404404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205522 0.8808109 0.6751714 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 470.5602701148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.006295 0.001221 -0.005879 Ang= -1.00 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) = -0.504096024488E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200084 -0.000200560 0.000440735 2 1 0.000114481 -0.000102859 0.000021772 3 6 0.000403912 0.000250821 0.000525657 4 1 0.000082681 0.000059629 -0.000192960 5 6 0.000114865 -0.000107295 0.000019790 6 6 -0.000178097 -0.000011303 -0.000026630 7 8 -0.000435945 0.000023985 -0.000312302 8 8 -0.000241255 -0.000364123 0.000049232 9 8 -0.000197741 0.000383978 -0.000021872 10 6 -0.000703455 0.000385158 -0.000118799 11 1 -0.000068024 -0.000003902 0.000032852 12 6 0.000354364 -0.000365767 0.000180691 13 1 -0.000070578 -0.000172891 0.000029897 14 6 0.000370541 -0.000184801 -0.000513759 15 1 0.000029621 -0.000019965 0.000164954 16 1 0.000146152 -0.000069090 -0.000088044 17 6 0.000091830 0.000265729 -0.000126516 18 1 0.000093317 -0.000009253 0.000015119 19 1 0.000064143 0.000112758 -0.000017150 20 6 0.000218904 0.000232537 0.000030436 21 1 -0.000040126 -0.000023647 -0.000083612 22 6 -0.000367313 -0.000067553 0.000001695 23 1 0.000017641 -0.000011586 -0.000011186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703455 RMS 0.000223172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818940 RMS 0.000129542 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 15 18 24 25 26 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06936 0.00126 0.00366 0.00797 0.00918 Eigenvalues --- 0.01827 0.01902 0.01982 0.02221 0.02744 Eigenvalues --- 0.02858 0.03037 0.03469 0.03570 0.03853 Eigenvalues --- 0.03992 0.04423 0.04895 0.05189 0.05672 Eigenvalues --- 0.06452 0.06761 0.07108 0.07321 0.07818 Eigenvalues --- 0.08306 0.08603 0.09193 0.09869 0.10256 Eigenvalues --- 0.11537 0.11653 0.12744 0.14021 0.15668 Eigenvalues --- 0.15882 0.17667 0.18875 0.19320 0.25011 Eigenvalues --- 0.25827 0.26864 0.28005 0.31327 0.31364 Eigenvalues --- 0.31517 0.31612 0.32224 0.32666 0.32745 Eigenvalues --- 0.33060 0.33122 0.34012 0.34087 0.34237 Eigenvalues --- 0.36401 0.37173 0.43001 0.44396 0.49229 Eigenvalues --- 0.56513 0.96421 1.006211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 D30 D4 D29 1 0.53109 0.48612 0.20540 -0.16349 0.15202 D12 R2 D55 D52 D63 1 -0.14152 -0.14148 0.14054 0.13624 -0.13120 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01195 -0.01330 0.00021 -0.06936 2 R2 0.06435 -0.14148 0.00012 0.00126 3 R3 -0.00251 -0.00218 -0.00007 0.00366 4 R4 -0.25686 0.53109 0.00013 0.00797 5 R5 0.01193 -0.01056 -0.00013 0.00918 6 R6 0.00203 -0.00731 0.00003 0.01827 7 R7 -0.27648 0.48612 -0.00005 0.01902 8 R8 -0.00155 -0.01187 -0.00002 0.01982 9 R9 0.00063 -0.00571 -0.00001 0.02221 10 R10 0.35550 0.02060 -0.00008 0.02744 11 R11 -0.00760 -0.01683 -0.00002 0.02858 12 R12 0.00064 -0.01230 -0.00004 0.03037 13 R13 -0.00262 0.00480 0.00006 0.03469 14 R14 0.05620 -0.08135 -0.00004 0.03570 15 R15 -0.03348 0.09833 -0.00004 0.03853 16 R16 0.00692 -0.00311 -0.00006 0.03992 17 R17 0.02400 -0.00010 0.00003 0.04423 18 R18 0.01161 -0.00302 0.00004 0.04895 19 R19 -0.00221 -0.00492 0.00004 0.05189 20 R20 0.00818 -0.02062 -0.00009 0.05672 21 R21 -0.00118 0.00230 0.00003 0.06452 22 R22 -0.00282 0.00764 -0.00004 0.06761 23 R23 0.02570 0.01544 -0.00010 0.07108 24 R24 0.00688 0.00450 0.00004 0.07321 25 R25 0.05619 -0.06931 0.00017 0.07818 26 R26 -0.00263 0.00882 -0.00004 0.08306 27 A1 -0.05513 0.04009 -0.00005 0.08603 28 A2 -0.02265 0.01837 0.00000 0.09193 29 A3 0.11991 -0.08573 0.00005 0.09869 30 A4 -0.01357 0.01931 -0.00001 0.10256 31 A5 0.00116 -0.00654 0.00006 0.11537 32 A6 0.05374 -0.05940 0.00016 0.11653 33 A7 -0.05564 0.04841 0.00002 0.12744 34 A8 -0.00732 0.01182 -0.00014 0.14021 35 A9 0.00586 -0.01570 0.00000 0.15668 36 A10 -0.02889 0.00277 0.00001 0.15882 37 A11 0.11417 -0.09253 0.00001 0.17667 38 A12 0.05322 -0.00917 0.00004 0.18875 39 A13 0.00766 -0.00741 0.00005 0.19320 40 A14 -0.00226 0.00746 0.00000 0.25011 41 A15 -0.04711 0.03423 0.00046 0.25827 42 A16 -0.00540 -0.00002 -0.00020 0.26864 43 A17 0.05276 0.01724 0.00021 0.28005 44 A18 0.00496 -0.05917 0.00004 0.31327 45 A19 0.00344 0.00064 0.00013 0.31364 46 A20 -0.00285 -0.00055 0.00019 0.31517 47 A21 -0.00059 -0.00015 -0.00018 0.31612 48 A22 0.00982 -0.02394 -0.00043 0.32224 49 A23 -0.00608 0.01366 -0.00005 0.32666 50 A24 0.02795 -0.02124 0.00017 0.32745 51 A25 -0.01883 0.00854 0.00003 0.33060 52 A26 0.06195 -0.05280 -0.00015 0.33122 53 A27 0.01896 -0.02386 -0.00014 0.34012 54 A28 0.08742 -0.06217 -0.00010 0.34087 55 A29 -0.01463 0.02061 -0.00002 0.34237 56 A30 -0.04840 0.03902 -0.00022 0.36401 57 A31 -0.00305 -0.00491 0.00030 0.37173 58 A32 -0.00227 -0.02208 0.00024 0.43001 59 A33 0.00881 -0.00172 -0.00060 0.44396 60 A34 -0.02527 0.02738 -0.00097 0.49229 61 A35 -0.00463 0.01196 0.00032 0.56513 62 A36 0.02204 -0.01109 -0.00003 0.96421 63 A37 0.00218 -0.00482 -0.00065 1.00621 64 A38 -0.11634 0.09975 0.000001000.00000 65 A39 0.00536 0.00119 0.000001000.00000 66 A40 0.00074 -0.00187 0.000001000.00000 67 A41 -0.01178 0.00805 0.000001000.00000 68 A42 0.00460 -0.01111 0.000001000.00000 69 A43 -0.00278 0.00872 0.000001000.00000 70 A44 0.00495 -0.00662 0.000001000.00000 71 A45 0.06020 -0.05122 0.000001000.00000 72 A46 0.02432 -0.02252 0.000001000.00000 73 A47 0.07319 -0.02881 0.000001000.00000 74 A48 -0.00190 0.01983 0.000001000.00000 75 A49 -0.04532 0.03001 0.000001000.00000 76 A50 -0.01514 -0.00997 0.000001000.00000 77 A51 -0.01885 0.01287 0.000001000.00000 78 A52 0.02797 -0.02659 0.000001000.00000 79 A53 -0.00634 0.01155 0.000001000.00000 80 D1 -0.00118 -0.00240 0.000001000.00000 81 D2 -0.18971 0.12149 0.000001000.00000 82 D3 -0.13044 0.10966 0.000001000.00000 83 D4 0.18742 -0.16349 0.000001000.00000 84 D5 -0.00112 -0.03960 0.000001000.00000 85 D6 0.05815 -0.05144 0.000001000.00000 86 D7 0.13211 -0.10201 0.000001000.00000 87 D8 -0.05643 0.02188 0.000001000.00000 88 D9 0.00284 0.01005 0.000001000.00000 89 D10 0.18968 -0.11171 0.000001000.00000 90 D11 0.18992 -0.09260 0.000001000.00000 91 D12 0.14982 -0.14152 0.000001000.00000 92 D13 0.00202 0.04630 0.000001000.00000 93 D14 0.00227 0.06542 0.000001000.00000 94 D15 -0.03783 0.01649 0.000001000.00000 95 D16 0.02045 0.02151 0.000001000.00000 96 D17 0.02069 0.04063 0.000001000.00000 97 D18 -0.00805 -0.01401 0.000001000.00000 98 D19 -0.00709 -0.02208 0.000001000.00000 99 D20 -0.03002 0.00434 0.000001000.00000 100 D21 0.00376 -0.02184 0.000001000.00000 101 D22 0.00472 -0.02991 0.000001000.00000 102 D23 -0.01821 -0.00348 0.000001000.00000 103 D24 -0.00339 -0.01707 0.000001000.00000 104 D25 -0.00242 -0.02514 0.000001000.00000 105 D26 -0.02535 0.00129 0.000001000.00000 106 D27 -0.00014 0.02067 0.000001000.00000 107 D28 0.00025 0.07405 0.000001000.00000 108 D29 -0.18591 0.15202 0.000001000.00000 109 D30 -0.18551 0.20540 0.000001000.00000 110 D31 -0.02545 0.03778 0.000001000.00000 111 D32 -0.02505 0.09116 0.000001000.00000 112 D33 0.00950 -0.02333 0.000001000.00000 113 D34 -0.00925 -0.02587 0.000001000.00000 114 D35 -0.01072 -0.00727 0.000001000.00000 115 D36 0.02309 -0.03533 0.000001000.00000 116 D37 0.00434 -0.03788 0.000001000.00000 117 D38 0.00288 -0.01928 0.000001000.00000 118 D39 0.02491 -0.01898 0.000001000.00000 119 D40 0.00616 -0.02153 0.000001000.00000 120 D41 0.00469 -0.00293 0.000001000.00000 121 D42 -0.00194 -0.03352 0.000001000.00000 122 D43 -0.00214 -0.04862 0.000001000.00000 123 D44 -0.03387 0.00888 0.000001000.00000 124 D45 0.05586 -0.02420 0.000001000.00000 125 D46 0.04531 -0.01627 0.000001000.00000 126 D47 0.05235 -0.01865 0.000001000.00000 127 D48 0.00134 0.00858 0.000001000.00000 128 D49 0.00103 -0.03355 0.000001000.00000 129 D50 -0.05281 0.03927 0.000001000.00000 130 D51 0.00483 -0.01761 0.000001000.00000 131 D52 -0.18298 0.13624 0.000001000.00000 132 D53 -0.02980 0.04358 0.000001000.00000 133 D54 0.02784 -0.01330 0.000001000.00000 134 D55 -0.15997 0.14054 0.000001000.00000 135 D56 0.00204 -0.01916 0.000001000.00000 136 D57 -0.01570 -0.00599 0.000001000.00000 137 D58 -0.01747 -0.02695 0.000001000.00000 138 D59 -0.03521 -0.01378 0.000001000.00000 139 D60 0.08417 -0.04153 0.000001000.00000 140 D61 0.08241 -0.03974 0.000001000.00000 141 D62 0.07562 -0.03006 0.000001000.00000 142 D63 0.19744 -0.13120 0.000001000.00000 143 D64 0.19568 -0.12941 0.000001000.00000 144 D65 0.18890 -0.11974 0.000001000.00000 145 D66 0.01622 0.02077 0.000001000.00000 146 D67 0.01446 0.02256 0.000001000.00000 147 D68 0.00768 0.03224 0.000001000.00000 148 D69 0.00174 -0.04388 0.000001000.00000 149 D70 -0.00495 -0.03734 0.000001000.00000 150 D71 -0.01647 -0.03261 0.000001000.00000 151 D72 -0.06113 0.02396 0.000001000.00000 152 D73 -0.05212 0.01015 0.000001000.00000 153 D74 -0.05293 0.00564 0.000001000.00000 154 D75 -0.05657 0.04142 0.000001000.00000 155 D76 -0.04756 0.02761 0.000001000.00000 156 D77 -0.04837 0.02311 0.000001000.00000 157 D78 -0.06472 0.03606 0.000001000.00000 158 D79 -0.05571 0.02225 0.000001000.00000 159 D80 -0.05652 0.01774 0.000001000.00000 160 D81 0.00001 0.04469 0.000001000.00000 161 D82 0.05979 -0.00302 0.000001000.00000 162 D83 -0.11079 0.10171 0.000001000.00000 163 D84 0.00381 0.03043 0.000001000.00000 164 D85 0.06359 -0.01728 0.000001000.00000 165 D86 -0.10698 0.08744 0.000001000.00000 166 D87 -0.00295 0.04275 0.000001000.00000 167 D88 0.05683 -0.00495 0.000001000.00000 168 D89 -0.11374 0.09977 0.000001000.00000 169 D90 0.04876 -0.02495 0.000001000.00000 170 D91 0.07003 -0.04201 0.000001000.00000 171 D92 0.15421 -0.09630 0.000001000.00000 172 D93 0.17548 -0.11337 0.000001000.00000 173 D94 -0.02192 0.02061 0.000001000.00000 174 D95 -0.00065 0.00354 0.000001000.00000 RFO step: Lambda0=6.528890951D-07 Lambda=-2.43963258D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00968414 RMS(Int)= 0.00004510 Iteration 2 RMS(Cart)= 0.00005737 RMS(Int)= 0.00001649 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06471 -0.00003 0.00000 0.00010 0.00010 2.06482 R2 2.66364 0.00021 0.00000 0.00141 0.00139 2.66503 R3 2.81261 -0.00032 0.00000 -0.00058 -0.00059 2.81203 R4 4.10329 0.00014 0.00000 -0.00718 -0.00721 4.09608 R5 2.06492 -0.00007 0.00000 -0.00030 -0.00030 2.06462 R6 2.81410 -0.00062 0.00000 -0.00278 -0.00279 2.81132 R7 4.10085 0.00024 0.00000 0.00074 0.00074 4.10159 R8 2.66432 -0.00031 0.00000 -0.00103 -0.00102 2.66331 R9 2.30677 -0.00043 0.00000 -0.00050 -0.00050 2.30627 R10 4.56683 0.00017 0.00000 0.00029 0.00031 4.56714 R11 2.66425 -0.00026 0.00000 -0.00060 -0.00060 2.66365 R12 2.30673 -0.00042 0.00000 -0.00049 -0.00049 2.30624 R13 2.07768 0.00006 0.00000 0.00009 0.00009 2.07776 R14 2.63309 0.00082 0.00000 0.00305 0.00307 2.63616 R15 2.64026 0.00004 0.00000 -0.00045 -0.00043 2.63983 R16 2.08258 0.00017 0.00000 0.00071 0.00071 2.08329 R17 2.81412 0.00047 0.00000 0.00210 0.00209 2.81621 R18 2.12364 0.00009 0.00000 0.00032 0.00034 2.12398 R19 2.12827 0.00013 0.00000 0.00025 0.00025 2.12852 R20 2.87539 0.00037 0.00000 0.00158 0.00157 2.87696 R21 2.12376 0.00007 0.00000 0.00052 0.00052 2.12427 R22 2.12817 0.00006 0.00000 0.00004 0.00004 2.12821 R23 2.81487 0.00029 0.00000 0.00123 0.00124 2.81611 R24 2.08300 -0.00004 0.00000 -0.00005 -0.00005 2.08295 R25 2.63393 0.00041 0.00000 0.00127 0.00127 2.63521 R26 2.07781 -0.00002 0.00000 -0.00010 -0.00010 2.07772 A1 2.19779 0.00005 0.00000 -0.00034 -0.00034 2.19745 A2 2.10289 -0.00001 0.00000 -0.00168 -0.00168 2.10121 A3 1.56509 -0.00002 0.00000 -0.00070 -0.00067 1.56442 A4 1.86795 -0.00002 0.00000 -0.00073 -0.00073 1.86721 A5 1.87515 0.00000 0.00000 0.00174 0.00170 1.87686 A6 1.73504 -0.00001 0.00000 0.00475 0.00474 1.73978 A7 2.19790 0.00006 0.00000 0.00112 0.00111 2.19902 A8 1.86685 -0.00004 0.00000 0.00051 0.00052 1.86737 A9 1.87549 0.00005 0.00000 -0.00134 -0.00139 1.87410 A10 2.10092 -0.00001 0.00000 0.00018 0.00018 2.10110 A11 1.56360 -0.00006 0.00000 0.00101 0.00105 1.56465 A12 1.74262 0.00001 0.00000 -0.00362 -0.00363 1.73899 A13 1.90331 -0.00010 0.00000 -0.00031 -0.00032 1.90299 A14 2.35353 0.00003 0.00000 0.00006 0.00005 2.35359 A15 1.61100 0.00015 0.00000 0.00060 0.00055 1.61155 A16 2.02634 0.00007 0.00000 0.00024 0.00027 2.02661 A17 1.53002 -0.00004 0.00000 0.01430 0.01432 1.54434 A18 1.56495 -0.00008 0.00000 -0.01126 -0.01123 1.55371 A19 1.90336 0.00002 0.00000 -0.00023 -0.00026 1.90310 A20 2.35363 -0.00004 0.00000 -0.00004 -0.00003 2.35360 A21 2.02619 0.00002 0.00000 0.00027 0.00028 2.02647 A22 1.88323 0.00014 0.00000 0.00072 0.00072 1.88395 A23 2.10790 0.00007 0.00000 0.00034 0.00034 2.10825 A24 2.10088 0.00002 0.00000 0.00019 0.00020 2.10107 A25 2.06183 -0.00009 0.00000 -0.00055 -0.00056 2.06127 A26 1.61719 -0.00004 0.00000 0.00288 0.00288 1.62008 A27 1.70273 -0.00003 0.00000 0.00079 0.00081 1.70354 A28 1.74067 0.00003 0.00000 0.00082 0.00079 1.74146 A29 2.10399 0.00001 0.00000 -0.00084 -0.00084 2.10315 A30 2.08940 0.00000 0.00000 -0.00114 -0.00115 2.08825 A31 2.02156 0.00001 0.00000 0.00019 0.00019 2.02174 A32 1.92568 -0.00008 0.00000 -0.00147 -0.00148 1.92420 A33 1.87105 0.00009 0.00000 0.00105 0.00105 1.87210 A34 1.98223 -0.00004 0.00000 -0.00093 -0.00095 1.98128 A35 1.85466 0.00004 0.00000 0.00089 0.00090 1.85556 A36 1.92121 -0.00002 0.00000 -0.00028 -0.00028 1.92094 A37 1.90383 0.00002 0.00000 0.00095 0.00096 1.90478 A38 1.86467 -0.00002 0.00000 -0.00288 -0.00294 1.86173 A39 1.92132 -0.00002 0.00000 -0.00090 -0.00090 1.92042 A40 1.90405 0.00006 0.00000 0.00071 0.00072 1.90477 A41 1.98114 -0.00003 0.00000 0.00003 0.00001 1.98116 A42 1.85540 -0.00004 0.00000 -0.00037 -0.00037 1.85503 A43 1.92433 0.00001 0.00000 -0.00032 -0.00033 1.92400 A44 1.87261 0.00002 0.00000 0.00089 0.00090 1.87351 A45 1.73913 0.00002 0.00000 0.00138 0.00136 1.74048 A46 1.70114 0.00004 0.00000 0.00187 0.00189 1.70303 A47 1.62159 -0.00005 0.00000 -0.00363 -0.00363 1.61796 A48 2.02235 -0.00005 0.00000 -0.00054 -0.00055 2.02180 A49 2.08817 0.00012 0.00000 0.00172 0.00172 2.08989 A50 2.10386 -0.00007 0.00000 -0.00098 -0.00098 2.10289 A51 2.06180 0.00004 0.00000 0.00008 0.00007 2.06187 A52 2.10074 -0.00003 0.00000 0.00025 0.00025 2.10099 A53 2.10808 -0.00002 0.00000 -0.00025 -0.00024 2.10784 D1 0.01024 -0.00003 0.00000 -0.01482 -0.01483 -0.00458 D2 2.64422 -0.00003 0.00000 -0.01120 -0.01119 2.63303 D3 -1.78092 -0.00002 0.00000 -0.01562 -0.01563 -1.79655 D4 -2.63030 -0.00006 0.00000 -0.00875 -0.00878 -2.63907 D5 0.00368 -0.00005 0.00000 -0.00513 -0.00514 -0.00146 D6 1.86172 -0.00004 0.00000 -0.00955 -0.00958 1.85214 D7 1.80306 -0.00004 0.00000 -0.01450 -0.01450 1.78856 D8 -1.84614 -0.00004 0.00000 -0.01088 -0.01087 -1.85701 D9 0.01189 -0.00003 0.00000 -0.01530 -0.01530 -0.00341 D10 -2.68314 -0.00001 0.00000 0.00639 0.00638 -2.67676 D11 0.45597 -0.00005 0.00000 0.00636 0.00636 0.46233 D12 2.05853 -0.00002 0.00000 -0.00894 -0.00896 2.04957 D13 -0.00986 0.00003 0.00000 0.00116 0.00117 -0.00869 D14 3.12924 -0.00001 0.00000 0.00113 0.00115 3.13039 D15 -1.55139 0.00003 0.00000 -0.01417 -0.01416 -1.56555 D16 1.93826 0.00003 0.00000 0.00471 0.00468 1.94295 D17 -1.20581 -0.00002 0.00000 0.00468 0.00466 -1.20116 D18 1.18501 0.00007 0.00000 0.01291 0.01291 1.19792 D19 -0.93200 0.00007 0.00000 0.01313 0.01312 -0.91887 D20 -2.99055 0.00006 0.00000 0.01252 0.01252 -2.97803 D21 -1.04589 0.00002 0.00000 0.01313 0.01314 -1.03274 D22 3.12029 0.00002 0.00000 0.01335 0.01335 3.13364 D23 1.06173 0.00001 0.00000 0.01274 0.01275 1.07448 D24 -2.98833 0.00005 0.00000 0.01150 0.01152 -2.97682 D25 1.17785 0.00005 0.00000 0.01172 0.01173 1.18957 D26 -0.88071 0.00004 0.00000 0.01111 0.01112 -0.86959 D27 0.00364 0.00006 0.00000 0.00752 0.00752 0.01116 D28 -3.13632 0.00006 0.00000 0.01106 0.01104 -3.12528 D29 2.67148 0.00008 0.00000 0.01122 0.01123 2.68272 D30 -0.46847 0.00009 0.00000 0.01476 0.01475 -0.45372 D31 -1.94753 0.00001 0.00000 0.01026 0.01032 -1.93721 D32 1.19570 0.00002 0.00000 0.01380 0.01383 1.20954 D33 -1.08212 -0.00002 0.00000 0.01277 0.01276 -1.06936 D34 -3.14072 0.00002 0.00000 0.01251 0.01251 -3.12821 D35 1.02499 0.00010 0.00000 0.01393 0.01391 1.03890 D36 2.97055 -0.00007 0.00000 0.01148 0.01148 2.98203 D37 0.91196 -0.00003 0.00000 0.01123 0.01123 0.92318 D38 -1.20552 0.00005 0.00000 0.01264 0.01263 -1.19289 D39 0.86229 -0.00005 0.00000 0.01145 0.01143 0.87372 D40 -1.19631 -0.00001 0.00000 0.01119 0.01118 -1.18513 D41 2.96940 0.00007 0.00000 0.01260 0.01259 2.98199 D42 0.01212 0.00000 0.00000 0.00357 0.00356 0.01568 D43 -3.12751 0.00004 0.00000 0.00360 0.00358 -3.12393 D44 1.61139 0.00015 0.00000 0.00914 0.00908 1.62047 D45 0.05694 0.00001 0.00000 0.01833 0.01832 0.07526 D46 -1.84520 0.00012 0.00000 0.01825 0.01820 -1.82700 D47 2.41096 0.00005 0.00000 0.01784 0.01787 2.42883 D48 -0.00982 -0.00004 0.00000 -0.00678 -0.00678 -0.01660 D49 3.13048 -0.00004 0.00000 -0.00957 -0.00956 3.12092 D50 -1.77710 0.00004 0.00000 -0.00016 -0.00018 -1.77729 D51 -0.02499 -0.00001 0.00000 0.00239 0.00239 -0.02261 D52 2.71207 0.00003 0.00000 -0.00263 -0.00261 2.70946 D53 1.19535 0.00002 0.00000 -0.00028 -0.00031 1.19503 D54 2.94746 -0.00003 0.00000 0.00227 0.00226 2.94972 D55 -0.59866 0.00002 0.00000 -0.00275 -0.00274 -0.60140 D56 2.97541 -0.00001 0.00000 -0.00151 -0.00152 2.97389 D57 0.00216 0.00000 0.00000 -0.00204 -0.00204 0.00012 D58 0.00225 0.00001 0.00000 -0.00141 -0.00141 0.00084 D59 -2.97100 0.00001 0.00000 -0.00193 -0.00192 -2.97292 D60 1.01133 -0.00009 0.00000 0.00361 0.00361 1.01494 D61 3.02375 -0.00004 0.00000 0.00449 0.00449 3.02824 D62 -1.15522 0.00002 0.00000 0.00582 0.00583 -1.14939 D63 2.73479 -0.00012 0.00000 0.00720 0.00719 2.74198 D64 -1.53597 -0.00007 0.00000 0.00808 0.00807 -1.52790 D65 0.56824 -0.00001 0.00000 0.00941 0.00941 0.57765 D66 -0.79288 -0.00008 0.00000 0.00220 0.00220 -0.79069 D67 1.21954 -0.00002 0.00000 0.00308 0.00308 1.22262 D68 -2.95943 0.00004 0.00000 0.00441 0.00442 -2.95502 D69 -0.73439 0.00009 0.00000 -0.01026 -0.01026 -0.74465 D70 -2.75710 0.00001 0.00000 -0.01124 -0.01125 -2.76835 D71 1.46690 -0.00003 0.00000 -0.01273 -0.01275 1.45415 D72 2.17315 -0.00005 0.00000 -0.01250 -0.01250 2.16064 D73 -2.08038 -0.00008 0.00000 -0.01304 -0.01304 -2.09342 D74 0.00668 -0.00003 0.00000 -0.01140 -0.01139 -0.00471 D75 0.00417 0.00010 0.00000 -0.00965 -0.00964 -0.00546 D76 2.03384 0.00007 0.00000 -0.01019 -0.01018 2.02366 D77 -2.16229 0.00012 0.00000 -0.00855 -0.00852 -2.17082 D78 -2.02440 0.00005 0.00000 -0.01111 -0.01112 -2.03552 D79 0.00526 0.00002 0.00000 -0.01165 -0.01166 -0.00640 D80 2.09231 0.00007 0.00000 -0.01001 -0.01001 2.08231 D81 1.14972 -0.00003 0.00000 0.00474 0.00473 1.15445 D82 2.95151 0.00000 0.00000 0.00748 0.00746 2.95897 D83 -0.57767 -0.00001 0.00000 0.00774 0.00775 -0.56993 D84 -1.01512 0.00001 0.00000 0.00616 0.00615 -1.00897 D85 0.78667 0.00005 0.00000 0.00889 0.00889 0.79556 D86 -2.74251 0.00003 0.00000 0.00916 0.00917 -2.73334 D87 -3.02858 0.00003 0.00000 0.00627 0.00626 -3.02232 D88 -1.22679 0.00007 0.00000 0.00900 0.00900 -1.21780 D89 1.52721 0.00006 0.00000 0.00927 0.00928 1.53649 D90 -1.19583 0.00001 0.00000 -0.00065 -0.00061 -1.19645 D91 1.77667 0.00001 0.00000 -0.00007 -0.00004 1.77663 D92 0.59877 0.00002 0.00000 -0.00088 -0.00089 0.59788 D93 -2.71191 0.00002 0.00000 -0.00031 -0.00032 -2.71223 D94 -2.94874 0.00001 0.00000 -0.00047 -0.00046 -2.94920 D95 0.02377 0.00001 0.00000 0.00011 0.00011 0.02388 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.043652 0.001800 NO RMS Displacement 0.009683 0.001200 NO Predicted change in Energy=-1.197243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055320 -0.759811 2.742453 2 1 0 -0.910098 -1.414667 2.927954 3 6 0 -0.075868 0.650265 2.754135 4 1 0 -0.949141 1.278136 2.946070 5 6 0 1.314740 -1.177902 3.145517 6 6 0 1.280517 1.101452 3.166271 7 8 0 2.095545 -0.028403 3.380665 8 8 0 1.807011 2.186592 3.352496 9 8 0 1.874337 -2.250097 3.308876 10 6 0 -1.240175 -0.750543 0.389110 11 1 0 -2.180033 -1.317264 0.322733 12 6 0 -0.035640 -1.395542 0.670316 13 1 0 -0.012069 -2.482735 0.851461 14 6 0 1.249251 -0.782509 0.229679 15 1 0 2.098459 -1.164184 0.859332 16 1 0 1.447755 -1.140267 -0.819751 17 6 0 1.232232 0.739759 0.243167 18 1 0 2.069627 1.128543 0.884458 19 1 0 1.429141 1.120391 -0.798309 20 6 0 -0.068065 1.315850 0.688255 21 1 0 -0.070834 2.400398 0.884979 22 6 0 -1.256583 0.646264 0.398971 23 1 0 -2.209536 1.191541 0.340559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092654 0.000000 3 C 1.410274 2.233853 0.000000 4 H 2.234637 2.693148 1.092550 0.000000 5 C 1.488061 2.247954 2.330057 3.346200 0.000000 6 C 2.329889 3.344615 1.487685 2.247461 2.279705 7 O 2.359765 3.340743 2.359696 3.341561 1.409361 8 O 3.538604 4.531223 2.502713 2.930332 3.406609 9 O 2.503071 2.931915 3.538805 4.533441 1.220426 10 C 2.634803 2.644945 2.985166 3.276932 3.782592 11 H 3.268059 2.899896 3.769668 3.890128 4.494549 12 C 2.167554 2.421150 2.920487 3.627960 2.827987 13 H 2.558552 2.501809 3.666051 4.405638 2.953930 14 C 2.831334 3.513274 3.190871 4.056841 2.943252 15 H 2.889364 3.659693 3.407375 4.428009 2.416825 16 H 3.885007 4.436221 4.277861 5.076927 3.967677 17 C 3.186366 4.054529 2.832683 3.514814 3.479636 18 H 3.396090 4.418434 2.885757 3.658631 3.316916 19 H 4.275018 5.077754 3.886635 4.438635 4.566070 20 C 2.920318 3.630564 2.170466 2.423932 3.764184 21 H 3.665702 4.408269 2.560612 2.505791 4.453546 22 C 2.985295 3.280738 2.634559 2.642252 4.181243 23 H 3.770612 3.895571 3.266629 2.895648 5.089456 6 7 8 9 10 6 C 0.000000 7 O 1.409542 0.000000 8 O 1.220411 2.233886 0.000000 9 O 3.406735 2.233833 4.437414 0.000000 10 C 4.182869 4.538492 5.166601 4.524807 0.000000 11 H 5.090315 5.412271 6.111710 5.121050 1.099505 12 C 3.767896 3.709044 4.839539 3.367532 1.394993 13 H 4.458197 4.106416 5.600611 3.106692 2.173132 14 C 3.489105 3.348671 4.344956 3.467853 2.494731 15 H 3.335281 2.765344 4.186706 2.688811 3.396863 16 H 4.576204 4.393105 5.348336 4.296424 2.972911 17 C 2.945792 3.343543 3.477302 4.330140 2.890518 18 H 2.414560 2.751408 2.698082 4.163070 3.838115 19 H 3.967410 4.384934 4.302180 5.331731 3.469237 20 C 2.829347 3.706386 3.372282 4.832863 2.394433 21 H 2.952575 4.101307 3.108159 5.593396 3.397304 22 C 3.781801 4.536787 4.525653 5.163247 1.396938 23 H 4.491462 5.409642 5.118060 6.110139 2.171108 11 12 13 14 15 11 H 0.000000 12 C 2.173791 0.000000 13 H 2.517528 1.102432 0.000000 14 C 3.471975 1.490273 2.206424 0.000000 15 H 4.314727 2.154908 2.488567 1.123962 0.000000 16 H 3.807551 2.118000 2.593502 1.126366 1.800919 17 C 3.985125 2.519814 3.507530 1.522423 2.180597 18 H 4.935294 3.293784 4.168438 2.180338 2.293046 19 H 4.497225 3.260730 4.216792 2.170287 2.900868 20 C 3.395188 2.711645 3.802501 2.519667 3.297523 21 H 4.311131 3.802168 4.883602 3.507554 4.172856 22 C 2.171178 2.394432 3.397675 2.889508 3.840047 23 H 2.509042 3.395227 4.311634 3.984015 4.937345 16 17 18 19 20 16 H 0.000000 17 C 2.170424 0.000000 18 H 2.904919 1.124117 0.000000 19 H 2.260836 1.126200 1.800554 0.000000 20 C 3.256424 1.490220 2.154833 2.118891 0.000000 21 H 4.212900 2.206270 2.489817 2.592644 1.102249 22 C 3.462719 2.495439 3.395875 2.978488 1.394492 23 H 4.489925 3.472658 4.314051 3.813404 2.173072 21 22 23 21 H 0.000000 22 C 2.172371 0.000000 23 H 2.516302 1.099481 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 -0.289250 -0.702651 -1.099560 2 1 0 0.068668 -1.340890 -1.911002 3 6 0 -0.293492 0.707615 -1.097020 4 1 0 0.063835 1.352243 -1.903517 5 6 0 -1.421118 -1.142263 -0.239362 6 6 0 -1.428891 1.137427 -0.237172 7 8 0 -2.077396 -0.005246 0.273266 8 8 0 -1.895276 2.214286 0.097886 9 8 0 -1.877965 -2.223094 0.096100 10 6 0 2.309750 -0.688576 -0.666906 11 1 0 2.920781 -1.238923 -1.396750 12 6 0 1.375056 -1.352952 0.127422 13 1 0 1.220261 -2.439113 0.019486 14 6 0 0.969479 -0.765950 1.435799 15 1 0 -0.038108 -1.158314 1.742573 16 1 0 1.701276 -1.134436 2.208709 17 6 0 0.961145 0.756437 1.442192 18 1 0 -0.052658 1.134682 1.746781 19 1 0 1.683828 1.126289 2.222746 20 6 0 1.366370 1.358646 0.140697 21 1 0 1.203856 2.444407 0.042381 22 6 0 2.304600 0.708336 -0.660195 23 1 0 2.911457 1.270072 -1.384788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202804 0.8807985 0.6752697 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 470.5598059087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.004600 -0.000093 -0.003787 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504176160902E-01 A.U. after 13 cycles NFock= 12 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 -0.000376537 -0.000379992 -0.000222831 2 1 -0.000010255 -0.000032827 0.000037429 3 6 -0.000268793 0.000301963 -0.000447356 4 1 -0.000054087 -0.000033254 0.000054951 5 6 -0.000110725 0.000097032 -0.000016006 6 6 -0.000020759 -0.000078401 0.000145516 7 8 0.000430875 0.000035658 0.000084719 8 8 0.000190014 0.000257436 -0.000038078 9 8 0.000136527 -0.000232350 0.000062272 10 6 0.000260867 0.000402182 0.000109093 11 1 0.000071761 -0.000017386 0.000004401 12 6 0.000093379 0.000402370 0.000129420 13 1 -0.000047102 0.000146773 -0.000037973 14 6 -0.000362291 0.000058631 -0.000145107 15 1 -0.000023916 0.000058550 -0.000014085 16 1 0.000046659 0.000039389 0.000127004 17 6 -0.000292770 -0.000144352 0.000003250 18 1 -0.000070956 -0.000036685 -0.000053883 19 1 -0.000036907 0.000002721 0.000059949 20 6 0.000417683 -0.000275107 0.000354533 21 1 -0.000016429 -0.000009957 -0.000027591 22 6 0.000028920 -0.000583621 -0.000153490 23 1 0.000014841 0.000021228 -0.000016137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583621 RMS 0.000195471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526255 RMS 0.000098214 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 18 24 25 26 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06928 0.00137 0.00369 0.00734 0.01020 Eigenvalues --- 0.01825 0.01900 0.01982 0.02217 0.02751 Eigenvalues --- 0.02851 0.03034 0.03454 0.03574 0.03856 Eigenvalues --- 0.03996 0.04420 0.04896 0.05190 0.05677 Eigenvalues --- 0.06451 0.06741 0.07104 0.07318 0.07800 Eigenvalues --- 0.08310 0.08588 0.09194 0.09867 0.10254 Eigenvalues --- 0.11526 0.11681 0.12732 0.14009 0.15669 Eigenvalues --- 0.15884 0.17667 0.18871 0.19324 0.25010 Eigenvalues --- 0.25863 0.26842 0.28013 0.31328 0.31366 Eigenvalues --- 0.31522 0.31621 0.32242 0.32666 0.32747 Eigenvalues --- 0.33061 0.33125 0.34011 0.34087 0.34236 Eigenvalues --- 0.36438 0.37174 0.43006 0.44478 0.49303 Eigenvalues --- 0.56676 0.96432 1.006711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 D30 D4 D29 1 0.53504 0.48857 0.19382 -0.15870 0.14966 D12 R2 D55 D52 D2 1 -0.14028 -0.14023 0.13812 0.13561 0.13450 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01200 -0.01347 -0.00036 -0.06928 2 R2 0.06446 -0.14023 -0.00003 0.00137 3 R3 -0.00219 -0.00202 0.00000 0.00369 4 R4 -0.25759 0.53504 0.00001 0.00734 5 R5 0.01202 -0.01059 0.00007 0.01020 6 R6 0.00224 -0.00652 -0.00004 0.01825 7 R7 -0.27799 0.48857 -0.00001 0.01900 8 R8 -0.00148 -0.01117 0.00000 0.01982 9 R9 0.00067 -0.00526 -0.00005 0.02217 10 R10 0.35398 0.04616 -0.00005 0.02751 11 R11 -0.00775 -0.01597 -0.00003 0.02851 12 R12 0.00068 -0.01171 -0.00001 0.03034 13 R13 -0.00264 0.00480 0.00006 0.03454 14 R14 0.05616 -0.08082 -0.00001 0.03574 15 R15 -0.03351 0.09749 -0.00002 0.03856 16 R16 0.00689 -0.00345 -0.00006 0.03996 17 R17 0.02361 -0.00093 -0.00002 0.04420 18 R18 0.01167 -0.00263 0.00005 0.04896 19 R19 -0.00226 -0.00552 -0.00002 0.05190 20 R20 0.00811 -0.02014 -0.00009 0.05677 21 R21 -0.00124 0.00217 -0.00003 0.06451 22 R22 -0.00284 0.00753 0.00005 0.06741 23 R23 0.02605 0.01340 -0.00007 0.07104 24 R24 0.00692 0.00440 0.00001 0.07318 25 R25 0.05621 -0.06830 0.00006 0.07800 26 R26 -0.00264 0.00893 0.00002 0.08310 27 A1 -0.05549 0.04269 -0.00008 0.08588 28 A2 -0.02291 0.01971 0.00003 0.09194 29 A3 0.12008 -0.08664 -0.00004 0.09867 30 A4 -0.01405 0.01952 0.00006 0.10254 31 A5 0.00112 -0.00997 -0.00007 0.11526 32 A6 0.05379 -0.06149 0.00009 0.11681 33 A7 -0.05584 0.04944 -0.00005 0.12732 34 A8 -0.00700 0.01137 0.00007 0.14009 35 A9 0.00605 -0.01387 -0.00001 0.15669 36 A10 -0.02863 0.00255 0.00006 0.15884 37 A11 0.11438 -0.09311 -0.00002 0.17667 38 A12 0.05342 -0.01226 0.00005 0.18871 39 A13 0.00796 -0.00736 -0.00021 0.19324 40 A14 -0.00242 0.00693 0.00003 0.25010 41 A15 -0.04810 0.03352 -0.00033 0.25863 42 A16 -0.00554 0.00046 0.00020 0.26842 43 A17 0.05162 0.00381 -0.00001 0.28013 44 A18 0.00662 -0.04542 -0.00001 0.31328 45 A19 0.00334 0.00080 -0.00007 0.31366 46 A20 -0.00280 -0.00059 -0.00008 0.31522 47 A21 -0.00054 -0.00038 -0.00004 0.31621 48 A22 0.00979 -0.02403 0.00022 0.32242 49 A23 -0.00614 0.01317 0.00004 0.32666 50 A24 0.02801 -0.02055 -0.00014 0.32747 51 A25 -0.01877 0.00806 -0.00001 0.33061 52 A26 0.06212 -0.05503 0.00005 0.33125 53 A27 0.01948 -0.02868 0.00011 0.34011 54 A28 0.08698 -0.05525 0.00009 0.34087 55 A29 -0.01493 0.02084 0.00000 0.34236 56 A30 -0.04874 0.03900 -0.00023 0.36438 57 A31 -0.00333 -0.00434 -0.00023 0.37174 58 A32 -0.00266 -0.02140 0.00003 0.43006 59 A33 0.00903 -0.00028 -0.00010 0.44478 60 A34 -0.02552 0.02675 0.00088 0.49303 61 A35 -0.00481 0.01105 -0.00026 0.56676 62 A36 0.02276 -0.01228 0.00004 0.96432 63 A37 0.00203 -0.00417 0.00045 1.00671 64 A38 -0.11562 0.09741 0.000001000.00000 65 A39 0.00553 0.00156 0.000001000.00000 66 A40 0.00060 -0.00159 0.000001000.00000 67 A41 -0.01184 0.00759 0.000001000.00000 68 A42 0.00467 -0.01024 0.000001000.00000 69 A43 -0.00284 0.00907 0.000001000.00000 70 A44 0.00496 -0.00798 0.000001000.00000 71 A45 0.05999 -0.04730 0.000001000.00000 72 A46 0.02448 -0.02802 0.000001000.00000 73 A47 0.07362 -0.02810 0.000001000.00000 74 A48 -0.00198 0.02155 0.000001000.00000 75 A49 -0.04547 0.02861 0.000001000.00000 76 A50 -0.01501 -0.01003 0.000001000.00000 77 A51 -0.01894 0.01185 0.000001000.00000 78 A52 0.02807 -0.02571 0.000001000.00000 79 A53 -0.00631 0.01139 0.000001000.00000 80 D1 0.00030 0.00879 0.000001000.00000 81 D2 -0.18909 0.13450 0.000001000.00000 82 D3 -0.12942 0.11975 0.000001000.00000 83 D4 0.18871 -0.15870 0.000001000.00000 84 D5 -0.00068 -0.03299 0.000001000.00000 85 D6 0.05899 -0.04774 0.000001000.00000 86 D7 0.13355 -0.09351 0.000001000.00000 87 D8 -0.05584 0.03219 0.000001000.00000 88 D9 0.00382 0.01745 0.000001000.00000 89 D10 0.18945 -0.12496 0.000001000.00000 90 D11 0.18977 -0.10993 0.000001000.00000 91 D12 0.15110 -0.14028 0.000001000.00000 92 D13 0.00198 0.03944 0.000001000.00000 93 D14 0.00229 0.05447 0.000001000.00000 94 D15 -0.03638 0.02412 0.000001000.00000 95 D16 0.02027 0.01012 0.000001000.00000 96 D17 0.02059 0.02515 0.000001000.00000 97 D18 -0.00944 -0.01931 0.000001000.00000 98 D19 -0.00850 -0.02631 0.000001000.00000 99 D20 -0.03132 -0.00073 0.000001000.00000 100 D21 0.00253 -0.02862 0.000001000.00000 101 D22 0.00347 -0.03562 0.000001000.00000 102 D23 -0.01936 -0.01004 0.000001000.00000 103 D24 -0.00431 -0.02191 0.000001000.00000 104 D25 -0.00337 -0.02891 0.000001000.00000 105 D26 -0.02620 -0.00333 0.000001000.00000 106 D27 -0.00082 0.01639 0.000001000.00000 107 D28 -0.00086 0.06055 0.000001000.00000 108 D29 -0.18736 0.14966 0.000001000.00000 109 D30 -0.18740 0.19382 0.000001000.00000 110 D31 -0.02644 0.03288 0.000001000.00000 111 D32 -0.02648 0.07704 0.000001000.00000 112 D33 0.00840 -0.02699 0.000001000.00000 113 D34 -0.01050 -0.03063 0.000001000.00000 114 D35 -0.01210 -0.01144 0.000001000.00000 115 D36 0.02215 -0.04034 0.000001000.00000 116 D37 0.00325 -0.04398 0.000001000.00000 117 D38 0.00164 -0.02480 0.000001000.00000 118 D39 0.02410 -0.02373 0.000001000.00000 119 D40 0.00520 -0.02737 0.000001000.00000 120 D41 0.00359 -0.00818 0.000001000.00000 121 D42 -0.00231 -0.02943 0.000001000.00000 122 D43 -0.00256 -0.04131 0.000001000.00000 123 D44 -0.03554 0.00746 0.000001000.00000 124 D45 0.05324 -0.03136 0.000001000.00000 125 D46 0.04284 -0.02365 0.000001000.00000 126 D47 0.05029 -0.02571 0.000001000.00000 127 D48 0.00192 0.00874 0.000001000.00000 128 D49 0.00194 -0.02612 0.000001000.00000 129 D50 -0.05358 0.04556 0.000001000.00000 130 D51 0.00465 -0.01819 0.000001000.00000 131 D52 -0.18303 0.13561 0.000001000.00000 132 D53 -0.03016 0.04807 0.000001000.00000 133 D54 0.02806 -0.01568 0.000001000.00000 134 D55 -0.15962 0.13812 0.000001000.00000 135 D56 0.00261 -0.02225 0.000001000.00000 136 D57 -0.01543 -0.00699 0.000001000.00000 137 D58 -0.01728 -0.02813 0.000001000.00000 138 D59 -0.03532 -0.01287 0.000001000.00000 139 D60 0.08393 -0.04340 0.000001000.00000 140 D61 0.08187 -0.04156 0.000001000.00000 141 D62 0.07486 -0.03042 0.000001000.00000 142 D63 0.19687 -0.13140 0.000001000.00000 143 D64 0.19481 -0.12956 0.000001000.00000 144 D65 0.18780 -0.11842 0.000001000.00000 145 D66 0.01563 0.02061 0.000001000.00000 146 D67 0.01357 0.02246 0.000001000.00000 147 D68 0.00656 0.03359 0.000001000.00000 148 D69 0.00342 -0.03557 0.000001000.00000 149 D70 -0.00323 -0.03054 0.000001000.00000 150 D71 -0.01489 -0.02542 0.000001000.00000 151 D72 -0.05981 0.02744 0.000001000.00000 152 D73 -0.05070 0.01506 0.000001000.00000 153 D74 -0.05165 0.00873 0.000001000.00000 154 D75 -0.05512 0.04540 0.000001000.00000 155 D76 -0.04601 0.03302 0.000001000.00000 156 D77 -0.04697 0.02670 0.000001000.00000 157 D78 -0.06342 0.04146 0.000001000.00000 158 D79 -0.05431 0.02908 0.000001000.00000 159 D80 -0.05527 0.02276 0.000001000.00000 160 D81 -0.00044 0.04074 0.000001000.00000 161 D82 0.05940 -0.01064 0.000001000.00000 162 D83 -0.11176 0.09504 0.000001000.00000 163 D84 0.00320 0.02608 0.000001000.00000 164 D85 0.06305 -0.02530 0.000001000.00000 165 D86 -0.10812 0.08038 0.000001000.00000 166 D87 -0.00362 0.03794 0.000001000.00000 167 D88 0.05623 -0.01344 0.000001000.00000 168 D89 -0.11493 0.09223 0.000001000.00000 169 D90 0.04880 -0.02385 0.000001000.00000 170 D91 0.07035 -0.04289 0.000001000.00000 171 D92 0.15453 -0.09064 0.000001000.00000 172 D93 0.17608 -0.10968 0.000001000.00000 173 D94 -0.02222 0.02759 0.000001000.00000 174 D95 -0.00067 0.00855 0.000001000.00000 RFO step: Lambda0=1.835409415D-06 Lambda=-5.80982632D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00229835 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06482 0.00003 0.00000 -0.00004 -0.00004 2.06477 R2 2.66503 0.00015 0.00000 -0.00034 -0.00034 2.66469 R3 2.81203 0.00023 0.00000 0.00051 0.00051 2.81254 R4 4.09608 -0.00018 0.00000 0.00315 0.00314 4.09923 R5 2.06462 0.00003 0.00000 0.00004 0.00004 2.06466 R6 2.81132 0.00037 0.00000 0.00102 0.00102 2.81233 R7 4.10159 -0.00027 0.00000 0.00073 0.00073 4.10232 R8 2.66331 0.00027 0.00000 0.00039 0.00039 2.66369 R9 2.30627 0.00028 0.00000 0.00019 0.00019 2.30646 R10 4.56714 0.00000 0.00000 0.00015 0.00015 4.56729 R11 2.66365 0.00019 0.00000 0.00021 0.00021 2.66386 R12 2.30624 0.00031 0.00000 0.00020 0.00020 2.30644 R13 2.07776 -0.00005 0.00000 -0.00004 -0.00004 2.07772 R14 2.63616 -0.00035 0.00000 -0.00106 -0.00106 2.63510 R15 2.63983 -0.00053 0.00000 -0.00031 -0.00031 2.63952 R16 2.08329 -0.00015 0.00000 -0.00036 -0.00036 2.08294 R17 2.81621 -0.00033 0.00000 -0.00082 -0.00082 2.81539 R18 2.12398 0.00001 0.00000 -0.00007 -0.00007 2.12391 R19 2.12852 -0.00012 0.00000 -0.00036 -0.00036 2.12817 R20 2.87696 -0.00031 0.00000 -0.00082 -0.00082 2.87614 R21 2.12427 -0.00010 0.00000 -0.00026 -0.00026 2.12401 R22 2.12821 -0.00006 0.00000 -0.00005 -0.00005 2.12816 R23 2.81611 -0.00041 0.00000 -0.00086 -0.00086 2.81525 R24 2.08295 -0.00001 0.00000 0.00002 0.00002 2.08297 R25 2.63521 -0.00001 0.00000 -0.00016 -0.00016 2.63504 R26 2.07772 0.00000 0.00000 0.00007 0.00007 2.07779 A1 2.19745 0.00003 0.00000 0.00089 0.00089 2.19834 A2 2.10121 0.00002 0.00000 0.00031 0.00031 2.10152 A3 1.56442 0.00006 0.00000 -0.00023 -0.00023 1.56419 A4 1.86721 -0.00004 0.00000 -0.00010 -0.00010 1.86712 A5 1.87686 -0.00009 0.00000 -0.00110 -0.00110 1.87576 A6 1.73978 0.00002 0.00000 -0.00087 -0.00087 1.73890 A7 2.19902 -0.00003 0.00000 0.00000 0.00000 2.19902 A8 1.86737 0.00000 0.00000 -0.00009 -0.00009 1.86729 A9 1.87410 -0.00006 0.00000 0.00058 0.00057 1.87467 A10 2.10110 0.00002 0.00000 0.00038 0.00038 2.10148 A11 1.56465 0.00006 0.00000 -0.00078 -0.00078 1.56387 A12 1.73899 0.00000 0.00000 -0.00029 -0.00030 1.73869 A13 1.90299 0.00010 0.00000 0.00045 0.00045 1.90344 A14 2.35359 -0.00003 0.00000 -0.00014 -0.00014 2.35345 A15 1.61155 -0.00010 0.00000 -0.00039 -0.00039 1.61116 A16 2.02661 -0.00007 0.00000 -0.00031 -0.00031 2.02630 A17 1.54434 0.00000 0.00000 -0.00460 -0.00459 1.53974 A18 1.55371 0.00006 0.00000 0.00423 0.00423 1.55794 A19 1.90310 0.00003 0.00000 0.00028 0.00028 1.90338 A20 2.35360 0.00002 0.00000 0.00002 0.00002 2.35362 A21 2.02647 -0.00006 0.00000 -0.00029 -0.00029 2.02618 A22 1.88395 -0.00010 0.00000 -0.00056 -0.00056 1.88339 A23 2.10825 -0.00008 0.00000 -0.00026 -0.00026 2.10799 A24 2.10107 0.00002 0.00000 0.00015 0.00015 2.10122 A25 2.06127 0.00007 0.00000 0.00012 0.00012 2.06139 A26 1.62008 0.00001 0.00000 -0.00091 -0.00091 1.61916 A27 1.70354 -0.00006 0.00000 -0.00064 -0.00064 1.70290 A28 1.74146 0.00010 0.00000 0.00043 0.00043 1.74189 A29 2.10315 -0.00001 0.00000 -0.00019 -0.00019 2.10296 A30 2.08825 -0.00002 0.00000 0.00052 0.00052 2.08877 A31 2.02174 0.00001 0.00000 0.00012 0.00012 2.02187 A32 1.92420 0.00001 0.00000 -0.00008 -0.00008 1.92412 A33 1.87210 0.00003 0.00000 0.00069 0.00069 1.87280 A34 1.98128 -0.00002 0.00000 0.00006 0.00005 1.98134 A35 1.85556 -0.00003 0.00000 -0.00040 -0.00040 1.85517 A36 1.92094 0.00001 0.00000 -0.00046 -0.00046 1.92048 A37 1.90478 0.00000 0.00000 0.00019 0.00019 1.90497 A38 1.86173 0.00003 0.00000 0.00203 0.00202 1.86375 A39 1.92042 0.00000 0.00000 -0.00001 -0.00001 1.92041 A40 1.90477 0.00000 0.00000 0.00021 0.00021 1.90497 A41 1.98116 0.00003 0.00000 0.00005 0.00005 1.98121 A42 1.85503 0.00001 0.00000 0.00013 0.00013 1.85516 A43 1.92400 -0.00002 0.00000 0.00006 0.00006 1.92406 A44 1.87351 -0.00002 0.00000 -0.00044 -0.00044 1.87307 A45 1.74048 0.00011 0.00000 0.00071 0.00071 1.74119 A46 1.70303 -0.00005 0.00000 -0.00080 -0.00080 1.70222 A47 1.61796 0.00001 0.00000 0.00060 0.00060 1.61856 A48 2.02180 0.00002 0.00000 0.00032 0.00032 2.02212 A49 2.08989 -0.00009 0.00000 -0.00063 -0.00063 2.08925 A50 2.10289 0.00004 0.00000 0.00011 0.00011 2.10300 A51 2.06187 -0.00002 0.00000 -0.00027 -0.00027 2.06160 A52 2.10099 0.00004 0.00000 0.00011 0.00011 2.10110 A53 2.10784 -0.00002 0.00000 0.00005 0.00005 2.10789 D1 -0.00458 0.00000 0.00000 0.00311 0.00311 -0.00147 D2 2.63303 0.00001 0.00000 0.00381 0.00381 2.63684 D3 -1.79655 -0.00002 0.00000 0.00368 0.00368 -1.79287 D4 -2.63907 -0.00002 0.00000 0.00088 0.00088 -2.63820 D5 -0.00146 -0.00001 0.00000 0.00158 0.00158 0.00011 D6 1.85214 -0.00003 0.00000 0.00145 0.00144 1.85359 D7 1.78856 0.00002 0.00000 0.00235 0.00235 1.79091 D8 -1.85701 0.00002 0.00000 0.00305 0.00305 -1.85396 D9 -0.00341 0.00000 0.00000 0.00292 0.00292 -0.00049 D10 -2.67676 -0.00002 0.00000 -0.00387 -0.00387 -2.68063 D11 0.46233 0.00002 0.00000 -0.00446 -0.00446 0.45787 D12 2.04957 0.00001 0.00000 0.00111 0.00111 2.05068 D13 -0.00869 0.00000 0.00000 -0.00158 -0.00158 -0.01027 D14 3.13039 0.00004 0.00000 -0.00216 -0.00216 3.12823 D15 -1.56555 0.00003 0.00000 0.00341 0.00341 -1.56214 D16 1.94295 -0.00011 0.00000 -0.00315 -0.00315 1.93980 D17 -1.20116 -0.00007 0.00000 -0.00373 -0.00373 -1.20489 D18 1.19792 0.00001 0.00000 -0.00229 -0.00229 1.19564 D19 -0.91887 0.00002 0.00000 -0.00184 -0.00184 -0.92071 D20 -2.97803 0.00001 0.00000 -0.00190 -0.00190 -2.97993 D21 -1.03274 -0.00002 0.00000 -0.00290 -0.00289 -1.03564 D22 3.13364 -0.00001 0.00000 -0.00244 -0.00244 3.13120 D23 1.07448 -0.00003 0.00000 -0.00250 -0.00250 1.07198 D24 -2.97682 0.00004 0.00000 -0.00210 -0.00210 -2.97891 D25 1.18957 0.00005 0.00000 -0.00165 -0.00165 1.18793 D26 -0.86959 0.00004 0.00000 -0.00171 -0.00171 -0.87129 D27 0.01116 0.00002 0.00000 -0.00109 -0.00109 0.01008 D28 -3.12528 -0.00006 0.00000 -0.00270 -0.00270 -3.12797 D29 2.68272 0.00001 0.00000 -0.00056 -0.00055 2.68216 D30 -0.45372 -0.00007 0.00000 -0.00216 -0.00217 -0.45589 D31 -1.93721 0.00008 0.00000 -0.00157 -0.00157 -1.93878 D32 1.20954 0.00000 0.00000 -0.00318 -0.00318 1.20636 D33 -1.06936 0.00003 0.00000 -0.00207 -0.00207 -1.07144 D34 -3.12821 -0.00001 0.00000 -0.00236 -0.00236 -3.13057 D35 1.03890 -0.00005 0.00000 -0.00247 -0.00247 1.03643 D36 2.98203 0.00005 0.00000 -0.00190 -0.00190 2.98013 D37 0.92318 0.00001 0.00000 -0.00219 -0.00219 0.92099 D38 -1.19289 -0.00003 0.00000 -0.00230 -0.00230 -1.19519 D39 0.87372 0.00001 0.00000 -0.00211 -0.00211 0.87161 D40 -1.18513 -0.00003 0.00000 -0.00240 -0.00240 -1.18752 D41 2.98199 -0.00006 0.00000 -0.00251 -0.00251 2.97948 D42 0.01568 0.00001 0.00000 0.00089 0.00089 0.01657 D43 -3.12393 -0.00002 0.00000 0.00135 0.00135 -3.12258 D44 1.62047 -0.00009 0.00000 -0.00112 -0.00112 1.61935 D45 0.07526 0.00003 0.00000 -0.00414 -0.00414 0.07111 D46 -1.82700 -0.00007 0.00000 -0.00445 -0.00445 -1.83145 D47 2.42883 0.00000 0.00000 -0.00412 -0.00411 2.42472 D48 -0.01660 -0.00001 0.00000 0.00010 0.00010 -0.01650 D49 3.12092 0.00004 0.00000 0.00137 0.00137 3.12230 D50 -1.77729 0.00006 0.00000 0.00110 0.00110 -1.77618 D51 -0.02261 -0.00001 0.00000 -0.00023 -0.00023 -0.02284 D52 2.70946 -0.00007 0.00000 0.00105 0.00105 2.71051 D53 1.19503 0.00010 0.00000 0.00122 0.00122 1.19625 D54 2.94972 0.00004 0.00000 -0.00012 -0.00012 2.94960 D55 -0.60140 -0.00003 0.00000 0.00116 0.00116 -0.60024 D56 2.97389 -0.00001 0.00000 -0.00061 -0.00061 2.97328 D57 0.00012 0.00000 0.00000 0.00014 0.00014 0.00027 D58 0.00084 -0.00004 0.00000 -0.00068 -0.00068 0.00016 D59 -2.97292 -0.00003 0.00000 0.00007 0.00007 -2.97285 D60 1.01494 -0.00002 0.00000 -0.00244 -0.00244 1.01250 D61 3.02824 -0.00003 0.00000 -0.00256 -0.00256 3.02568 D62 -1.14939 -0.00002 0.00000 -0.00181 -0.00181 -1.15121 D63 2.74198 0.00005 0.00000 -0.00312 -0.00311 2.73886 D64 -1.52790 0.00004 0.00000 -0.00324 -0.00324 -1.53114 D65 0.57765 0.00004 0.00000 -0.00249 -0.00249 0.57515 D66 -0.79069 -0.00001 0.00000 -0.00197 -0.00197 -0.79265 D67 1.22262 -0.00002 0.00000 -0.00209 -0.00209 1.22052 D68 -2.95502 -0.00002 0.00000 -0.00135 -0.00135 -2.95636 D69 -0.74465 0.00002 0.00000 0.00318 0.00318 -0.74147 D70 -2.76835 0.00000 0.00000 0.00262 0.00263 -2.76572 D71 1.45415 0.00001 0.00000 0.00287 0.00287 1.45702 D72 2.16064 0.00000 0.00000 0.00336 0.00336 2.16400 D73 -2.09342 0.00001 0.00000 0.00363 0.00363 -2.08979 D74 -0.00471 0.00000 0.00000 0.00325 0.00325 -0.00146 D75 -0.00546 0.00000 0.00000 0.00377 0.00377 -0.00169 D76 2.02366 0.00001 0.00000 0.00404 0.00404 2.02771 D77 -2.17082 0.00000 0.00000 0.00366 0.00366 -2.16715 D78 -2.03552 0.00003 0.00000 0.00440 0.00440 -2.03112 D79 -0.00640 0.00004 0.00000 0.00467 0.00467 -0.00172 D80 2.08231 0.00003 0.00000 0.00429 0.00429 2.08660 D81 1.15445 0.00003 0.00000 -0.00187 -0.00187 1.15258 D82 2.95897 0.00004 0.00000 -0.00232 -0.00232 2.95665 D83 -0.56993 -0.00002 0.00000 -0.00284 -0.00284 -0.57277 D84 -1.00897 0.00002 0.00000 -0.00194 -0.00194 -1.01090 D85 0.79556 0.00003 0.00000 -0.00239 -0.00239 0.79317 D86 -2.73334 -0.00003 0.00000 -0.00291 -0.00291 -2.73625 D87 -3.02232 0.00003 0.00000 -0.00188 -0.00188 -3.02420 D88 -1.21780 0.00004 0.00000 -0.00233 -0.00233 -1.22012 D89 1.53649 -0.00002 0.00000 -0.00285 -0.00285 1.53364 D90 -1.19645 -0.00006 0.00000 0.00037 0.00038 -1.19607 D91 1.77663 -0.00006 0.00000 -0.00038 -0.00038 1.77625 D92 0.59788 0.00006 0.00000 0.00145 0.00145 0.59933 D93 -2.71223 0.00006 0.00000 0.00070 0.00070 -2.71153 D94 -2.94920 -0.00001 0.00000 0.00093 0.00093 -2.94827 D95 0.02388 0.00000 0.00000 0.00018 0.00018 0.02406 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.009072 0.001800 NO RMS Displacement 0.002299 0.001200 NO Predicted change in Energy=-1.987701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056960 -0.759825 2.743644 2 1 0 -0.912622 -1.414073 2.927071 3 6 0 -0.075405 0.650106 2.754668 4 1 0 -0.947663 1.279378 2.946758 5 6 0 1.312615 -1.179713 3.147483 6 6 0 1.282674 1.099523 3.165099 7 8 0 2.096152 -0.031392 3.380521 8 8 0 1.811812 2.184064 3.347970 9 8 0 1.870024 -2.252783 3.313334 10 6 0 -1.239099 -0.750923 0.388880 11 1 0 -2.178353 -1.318634 0.322757 12 6 0 -0.034438 -1.394714 0.669537 13 1 0 -0.010167 -2.481698 0.850685 14 6 0 1.249922 -0.780669 0.230223 15 1 0 2.098526 -1.160048 0.862009 16 1 0 1.451473 -1.139519 -0.818051 17 6 0 1.230963 0.741157 0.241916 18 1 0 2.068962 1.131733 0.881087 19 1 0 1.425115 1.121000 -0.800335 20 6 0 -0.068865 1.315991 0.688476 21 1 0 -0.072400 2.400372 0.886167 22 6 0 -1.256780 0.645705 0.398756 23 1 0 -2.210232 1.190231 0.340744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092631 0.000000 3 C 1.410095 2.234164 0.000000 4 H 2.234493 2.693751 1.092574 0.000000 5 C 1.488331 2.248374 2.330052 3.346084 0.000000 6 C 2.330112 3.345766 1.488223 2.248205 2.279501 7 O 2.360534 3.342176 2.360464 3.342316 1.409566 8 O 3.538927 4.532801 2.503322 2.931574 3.406521 9 O 2.503345 2.931851 3.538864 4.533199 1.220528 10 C 2.634852 2.643628 2.985635 3.278688 3.782195 11 H 3.266997 2.897178 3.769950 3.892255 4.492799 12 C 2.169219 2.422405 2.920743 3.629117 2.828603 13 H 2.559361 2.503124 3.665734 4.406599 2.952999 14 C 2.832959 3.514369 3.190052 4.056197 2.945094 15 H 2.889091 3.660057 3.403644 4.424505 2.416906 16 H 3.886542 4.437371 4.277667 5.077470 3.968168 17 C 3.189096 4.055864 2.833516 3.514579 3.484068 18 H 3.400978 4.422332 2.888006 3.659074 3.324364 19 H 4.277130 5.077910 3.887332 4.438003 4.570691 20 C 2.921108 3.629944 2.170852 2.423524 3.766132 21 H 3.665693 4.406955 2.560222 2.503747 4.455202 22 C 2.985563 3.279255 2.635525 2.643750 4.182039 23 H 3.770043 3.892979 3.267454 2.897126 5.089683 6 7 8 9 10 6 C 0.000000 7 O 1.409653 0.000000 8 O 1.220515 2.233865 0.000000 9 O 3.406597 2.233881 4.437363 0.000000 10 C 4.182210 4.537790 5.165115 4.524893 0.000000 11 H 5.089705 5.410943 6.110828 5.119135 1.099484 12 C 3.766143 3.707761 4.836351 3.369409 1.394434 13 H 4.455681 4.103736 5.596907 3.106793 2.172354 14 C 3.485640 3.346923 4.338860 3.472351 2.494250 15 H 3.327987 2.759849 4.176756 2.693562 3.395729 16 H 4.572448 4.389938 5.341514 4.299172 2.974369 17 C 2.945521 3.346076 3.473750 4.336552 2.889482 18 H 2.415780 2.756949 2.694260 4.172570 3.837959 19 H 3.968049 4.388377 4.299776 5.338785 3.466463 20 C 2.829695 3.708078 3.370965 4.835837 2.394022 21 H 2.953297 4.103400 3.107654 5.596070 3.396931 22 C 3.782517 4.537790 4.525557 5.164582 1.396775 23 H 4.492839 5.410873 5.119370 6.110575 2.171058 11 12 13 14 15 11 H 0.000000 12 C 2.173113 0.000000 13 H 2.516437 1.102242 0.000000 14 C 3.471460 1.489841 2.205968 0.000000 15 H 4.313657 2.154448 2.488669 1.123927 0.000000 16 H 3.809090 2.118012 2.592781 1.126177 1.800472 17 C 3.984057 2.519135 3.506821 1.521989 2.179854 18 H 4.935151 3.294234 4.169002 2.179846 2.292051 19 H 4.494233 3.258778 4.214894 2.170043 2.901733 20 C 3.394841 2.710990 3.801605 2.518964 3.295219 21 H 4.310856 3.801453 4.882595 3.506824 4.170143 22 C 2.171106 2.393900 3.396901 2.889031 3.838415 23 H 2.509132 3.394720 4.310845 3.983632 4.935679 16 17 18 19 20 16 H 0.000000 17 C 2.170045 0.000000 18 H 2.902920 1.123980 0.000000 19 H 2.260742 1.126172 1.800510 0.000000 20 C 3.257389 1.489766 2.154380 2.118149 0.000000 21 H 4.213950 2.206085 2.488956 2.592997 1.102259 22 C 3.464431 2.494509 3.395501 2.975951 1.394405 23 H 4.492062 3.471780 4.313571 3.810853 2.173059 21 22 23 21 H 0.000000 22 C 2.172368 0.000000 23 H 2.516397 1.099520 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 -0.291384 -0.704738 -1.099265 2 1 0 0.066765 -1.346024 -1.908168 3 6 0 -0.292328 0.705356 -1.099230 4 1 0 0.065958 1.347727 -1.907133 5 6 0 -1.424679 -1.140114 -0.238323 6 6 0 -1.425963 1.139386 -0.238244 7 8 0 -2.077534 -0.000803 0.274148 8 8 0 -1.888075 2.217992 0.097492 9 8 0 -1.885253 -2.219370 0.097484 10 6 0 2.307269 -0.697057 -0.664080 11 1 0 2.916040 -1.252508 -1.391911 12 6 0 1.371200 -1.354983 0.133011 13 1 0 1.212883 -2.440845 0.029204 14 6 0 0.966774 -0.761546 1.438346 15 1 0 -0.043240 -1.147726 1.744858 16 1 0 1.694930 -1.130719 2.214087 17 6 0 0.965362 0.760441 1.439273 18 1 0 -0.045954 1.144324 1.744568 19 1 0 1.691489 1.130019 2.216714 20 6 0 1.370599 1.356007 0.135245 21 1 0 1.210826 2.441749 0.032233 22 6 0 2.306830 0.699718 -0.662953 23 1 0 2.915123 1.256623 -1.390125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202834 0.8806196 0.6752515 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 470.5501335526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001217 -0.000091 0.001285 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504196107775E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005031 -0.000104594 0.000038403 2 1 0.000024139 -0.000009379 0.000023378 3 6 0.000055350 0.000129581 -0.000103795 4 1 0.000001773 -0.000014499 0.000018709 5 6 -0.000043587 -0.000039626 -0.000023713 6 6 -0.000054909 -0.000011808 0.000018130 7 8 -0.000051943 0.000006270 -0.000012428 8 8 0.000011811 0.000048971 -0.000024424 9 8 0.000002054 -0.000023529 -0.000009011 10 6 -0.000030936 0.000114595 -0.000003088 11 1 0.000010667 -0.000009851 0.000001195 12 6 0.000090314 0.000018524 0.000016281 13 1 -0.000019048 -0.000007787 0.000005728 14 6 -0.000048993 -0.000067111 -0.000048576 15 1 0.000036099 -0.000006516 0.000031827 16 1 0.000016615 -0.000013188 0.000001296 17 6 -0.000053007 0.000049013 -0.000034992 18 1 0.000024198 0.000008865 0.000000437 19 1 0.000006641 0.000017616 0.000007093 20 6 0.000018605 -0.000029479 0.000134908 21 1 -0.000015041 -0.000008732 -0.000036530 22 6 -0.000015034 -0.000053942 0.000007587 23 1 0.000029203 0.000006606 -0.000008415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134908 RMS 0.000042962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089378 RMS 0.000018231 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 18 24 25 26 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 --- -0.06677 -0.00002 0.00356 0.00744 0.01039 Eigenvalues --- 0.01820 0.01899 0.01983 0.02215 0.02726 Eigenvalues --- 0.02837 0.03032 0.03436 0.03571 0.03849 Eigenvalues --- 0.03986 0.04421 0.04894 0.05198 0.05661 Eigenvalues --- 0.06455 0.06732 0.07095 0.07320 0.07789 Eigenvalues --- 0.08312 0.08587 0.09196 0.09863 0.10252 Eigenvalues --- 0.11519 0.11676 0.12736 0.14013 0.15668 Eigenvalues --- 0.15879 0.17666 0.18869 0.19358 0.25012 Eigenvalues --- 0.25944 0.26898 0.28027 0.31329 0.31372 Eigenvalues --- 0.31532 0.31628 0.32295 0.32667 0.32759 Eigenvalues --- 0.33061 0.33130 0.34021 0.34093 0.34236 Eigenvalues --- 0.36454 0.37202 0.43003 0.44523 0.49363 Eigenvalues --- 0.56803 0.96441 1.007431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 D30 D4 D29 1 0.53779 0.48968 0.18901 -0.16060 0.14670 D12 R2 D55 D52 D2 1 -0.14560 -0.13803 0.13728 0.13449 0.13370 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01197 -0.01377 -0.00008 -0.06677 2 R2 0.06431 -0.13803 -0.00002 -0.00002 3 R3 -0.00232 -0.00296 -0.00001 0.00356 4 R4 -0.25699 0.53779 0.00000 0.00744 5 R5 0.01198 -0.01066 0.00000 0.01039 6 R6 0.00211 -0.00664 -0.00001 0.01820 7 R7 -0.27721 0.48968 0.00000 0.01899 8 R8 -0.00149 -0.00986 -0.00001 0.01983 9 R9 0.00065 -0.00450 0.00000 0.02215 10 R10 0.35483 0.05281 -0.00001 0.02726 11 R11 -0.00772 -0.01460 -0.00001 0.02837 12 R12 0.00067 -0.01050 -0.00001 0.03032 13 R13 -0.00263 0.00450 0.00002 0.03436 14 R14 0.05617 -0.08151 -0.00002 0.03571 15 R15 -0.03343 0.09647 -0.00001 0.03849 16 R16 0.00690 -0.00351 -0.00001 0.03986 17 R17 0.02373 -0.00279 0.00001 0.04421 18 R18 0.01166 -0.00126 0.00000 0.04894 19 R19 -0.00221 -0.00578 0.00001 0.05198 20 R20 0.00818 -0.01837 -0.00003 0.05661 21 R21 -0.00121 0.00280 0.00001 0.06455 22 R22 -0.00282 0.00712 0.00001 0.06732 23 R23 0.02599 0.01247 -0.00003 0.07095 24 R24 0.00690 0.00409 0.00001 0.07320 25 R25 0.05609 -0.06988 0.00003 0.07789 26 R26 -0.00263 0.00846 0.00000 0.08312 27 A1 -0.05533 0.04215 -0.00002 0.08587 28 A2 -0.02274 0.01988 0.00000 0.09196 29 A3 0.12000 -0.08741 -0.00002 0.09863 30 A4 -0.01389 0.02020 0.00003 0.10252 31 A5 0.00115 -0.01041 -0.00003 0.11519 32 A6 0.05368 -0.06158 0.00004 0.11676 33 A7 -0.05569 0.04987 0.00001 0.12736 34 A8 -0.00703 0.01183 0.00000 0.14013 35 A9 0.00594 -0.01423 0.00000 0.15668 36 A10 -0.02854 0.00146 -0.00003 0.15879 37 A11 0.11432 -0.09142 -0.00001 0.17666 38 A12 0.05337 -0.01369 0.00001 0.18869 39 A13 0.00782 -0.00857 0.00006 0.19358 40 A14 -0.00231 0.00705 -0.00002 0.25012 41 A15 -0.04772 0.03485 0.00008 0.25944 42 A16 -0.00551 0.00156 -0.00004 0.26898 43 A17 0.05198 0.01403 -0.00002 0.28027 44 A18 0.00597 -0.05642 0.00001 0.31329 45 A19 0.00331 -0.00067 0.00004 0.31372 46 A20 -0.00279 -0.00063 0.00001 0.31532 47 A21 -0.00052 0.00120 -0.00003 0.31628 48 A22 0.00984 -0.02226 -0.00006 0.32295 49 A23 -0.00611 0.01228 0.00000 0.32667 50 A24 0.02794 -0.02003 0.00002 0.32759 51 A25 -0.01875 0.00846 -0.00001 0.33061 52 A26 0.06206 -0.05519 -0.00003 0.33130 53 A27 0.01921 -0.02981 -0.00002 0.34021 54 A28 0.08709 -0.05454 -0.00002 0.34093 55 A29 -0.01477 0.02170 0.00000 0.34236 56 A30 -0.04869 0.03849 -0.00010 0.36454 57 A31 -0.00325 -0.00462 0.00006 0.37202 58 A32 -0.00252 -0.02179 0.00002 0.43003 59 A33 0.00888 -0.00095 -0.00002 0.44523 60 A34 -0.02544 0.02630 0.00003 0.49363 61 A35 -0.00478 0.01066 0.00002 0.56803 62 A36 0.02268 -0.01068 0.00002 0.96441 63 A37 0.00204 -0.00394 0.00005 1.00743 64 A38 -0.11610 0.09354 0.000001000.00000 65 A39 0.00553 0.00155 0.000001000.00000 66 A40 0.00058 -0.00131 0.000001000.00000 67 A41 -0.01183 0.00781 0.000001000.00000 68 A42 0.00463 -0.01081 0.000001000.00000 69 A43 -0.00281 0.00903 0.000001000.00000 70 A44 0.00497 -0.00790 0.000001000.00000 71 A45 0.05997 -0.04765 0.000001000.00000 72 A46 0.02432 -0.02819 0.000001000.00000 73 A47 0.07351 -0.02983 0.000001000.00000 74 A48 -0.00200 0.02231 0.000001000.00000 75 A49 -0.04545 0.02975 0.000001000.00000 76 A50 -0.01498 -0.01100 0.000001000.00000 77 A51 -0.01892 0.01237 0.000001000.00000 78 A52 0.02801 -0.02471 0.000001000.00000 79 A53 -0.00629 0.01000 0.000001000.00000 80 D1 -0.00008 0.00858 0.000001000.00000 81 D2 -0.18926 0.13370 0.000001000.00000 82 D3 -0.12970 0.11738 0.000001000.00000 83 D4 0.18837 -0.16060 0.000001000.00000 84 D5 -0.00081 -0.03548 0.000001000.00000 85 D6 0.05874 -0.05180 0.000001000.00000 86 D7 0.13326 -0.09545 0.000001000.00000 87 D8 -0.05592 0.02967 0.000001000.00000 88 D9 0.00364 0.01336 0.000001000.00000 89 D10 0.18949 -0.11903 0.000001000.00000 90 D11 0.18988 -0.10109 0.000001000.00000 91 D12 0.15066 -0.14560 0.000001000.00000 92 D13 0.00211 0.04658 0.000001000.00000 93 D14 0.00249 0.06452 0.000001000.00000 94 D15 -0.03673 0.02001 0.000001000.00000 95 D16 0.02040 0.01699 0.000001000.00000 96 D17 0.02079 0.03493 0.000001000.00000 97 D18 -0.00923 -0.01654 0.000001000.00000 98 D19 -0.00830 -0.02434 0.000001000.00000 99 D20 -0.03113 0.00163 0.000001000.00000 100 D21 0.00275 -0.02498 0.000001000.00000 101 D22 0.00368 -0.03278 0.000001000.00000 102 D23 -0.01915 -0.00681 0.000001000.00000 103 D24 -0.00414 -0.01897 0.000001000.00000 104 D25 -0.00321 -0.02677 0.000001000.00000 105 D26 -0.02603 -0.00080 0.000001000.00000 106 D27 -0.00072 0.01346 0.000001000.00000 107 D28 -0.00058 0.05577 0.000001000.00000 108 D29 -0.18708 0.14670 0.000001000.00000 109 D30 -0.18694 0.18901 0.000001000.00000 110 D31 -0.02619 0.03078 0.000001000.00000 111 D32 -0.02605 0.07310 0.000001000.00000 112 D33 0.00857 -0.02415 0.000001000.00000 113 D34 -0.01024 -0.02845 0.000001000.00000 114 D35 -0.01181 -0.00795 0.000001000.00000 115 D36 0.02219 -0.03854 0.000001000.00000 116 D37 0.00338 -0.04285 0.000001000.00000 117 D38 0.00181 -0.02234 0.000001000.00000 118 D39 0.02420 -0.02109 0.000001000.00000 119 D40 0.00539 -0.02539 0.000001000.00000 120 D41 0.00383 -0.00489 0.000001000.00000 121 D42 -0.00236 -0.03840 0.000001000.00000 122 D43 -0.00267 -0.05258 0.000001000.00000 123 D44 -0.03509 0.00348 0.000001000.00000 124 D45 0.05392 -0.02424 0.000001000.00000 125 D46 0.04353 -0.01546 0.000001000.00000 126 D47 0.05082 -0.01891 0.000001000.00000 127 D48 0.00191 0.01611 0.000001000.00000 128 D49 0.00179 -0.01730 0.000001000.00000 129 D50 -0.05325 0.04502 0.000001000.00000 130 D51 0.00463 -0.02001 0.000001000.00000 131 D52 -0.18289 0.13449 0.000001000.00000 132 D53 -0.03006 0.04780 0.000001000.00000 133 D54 0.02782 -0.01722 0.000001000.00000 134 D55 -0.15971 0.13728 0.000001000.00000 135 D56 0.00242 -0.02166 0.000001000.00000 136 D57 -0.01548 -0.00719 0.000001000.00000 137 D58 -0.01727 -0.02768 0.000001000.00000 138 D59 -0.03517 -0.01320 0.000001000.00000 139 D60 0.08425 -0.03837 0.000001000.00000 140 D61 0.08221 -0.03758 0.000001000.00000 141 D62 0.07511 -0.02686 0.000001000.00000 142 D63 0.19727 -0.12631 0.000001000.00000 143 D64 0.19522 -0.12552 0.000001000.00000 144 D65 0.18813 -0.11481 0.000001000.00000 145 D66 0.01617 0.02665 0.000001000.00000 146 D67 0.01413 0.02744 0.000001000.00000 147 D68 0.00703 0.03816 0.000001000.00000 148 D69 0.00276 -0.04162 0.000001000.00000 149 D70 -0.00379 -0.03539 0.000001000.00000 150 D71 -0.01541 -0.03117 0.000001000.00000 151 D72 -0.06023 0.02134 0.000001000.00000 152 D73 -0.05117 0.00843 0.000001000.00000 153 D74 -0.05212 0.00254 0.000001000.00000 154 D75 -0.05574 0.03892 0.000001000.00000 155 D76 -0.04668 0.02601 0.000001000.00000 156 D77 -0.04762 0.02012 0.000001000.00000 157 D78 -0.06401 0.03440 0.000001000.00000 158 D79 -0.05496 0.02149 0.000001000.00000 159 D80 -0.05590 0.01560 0.000001000.00000 160 D81 -0.00018 0.04508 0.000001000.00000 161 D82 0.05950 -0.00648 0.000001000.00000 162 D83 -0.11128 0.10128 0.000001000.00000 163 D84 0.00343 0.03031 0.000001000.00000 164 D85 0.06312 -0.02125 0.000001000.00000 165 D86 -0.10766 0.08651 0.000001000.00000 166 D87 -0.00336 0.04283 0.000001000.00000 167 D88 0.05632 -0.00873 0.000001000.00000 168 D89 -0.11446 0.09902 0.000001000.00000 169 D90 0.04872 -0.02584 0.000001000.00000 170 D91 0.07014 -0.04387 0.000001000.00000 171 D92 0.15426 -0.09381 0.000001000.00000 172 D93 0.17569 -0.11184 0.000001000.00000 173 D94 -0.02207 0.02701 0.000001000.00000 174 D95 -0.00065 0.00898 0.000001000.00000 RFO step: Lambda0=9.276172076D-08 Lambda=-3.04341230D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.09190796 RMS(Int)= 0.00486851 Iteration 2 RMS(Cart)= 0.00575954 RMS(Int)= 0.00183697 Iteration 3 RMS(Cart)= 0.00002179 RMS(Int)= 0.00183687 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00183687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06477 -0.00001 0.00000 -0.00279 -0.00279 2.06199 R2 2.66469 0.00009 0.00000 0.00370 0.00222 2.66692 R3 2.81254 -0.00006 0.00000 -0.01661 -0.01688 2.79566 R4 4.09923 -0.00002 0.00000 0.04123 0.03976 4.13899 R5 2.06466 -0.00001 0.00000 0.00067 0.00067 2.06533 R6 2.81233 -0.00006 0.00000 -0.01179 -0.01311 2.79922 R7 4.10232 -0.00006 0.00000 -0.04748 -0.04846 4.05386 R8 2.66369 0.00002 0.00000 0.00042 0.00080 2.66449 R9 2.30646 0.00002 0.00000 -0.00132 -0.00132 2.30515 R10 4.56729 0.00000 0.00000 -0.12543 -0.12365 4.44364 R11 2.66386 0.00002 0.00000 -0.00213 -0.00360 2.66025 R12 2.30644 0.00004 0.00000 -0.00085 -0.00085 2.30559 R13 2.07772 0.00000 0.00000 0.00087 0.00087 2.07859 R14 2.63510 0.00004 0.00000 0.00435 0.00497 2.64007 R15 2.63952 -0.00006 0.00000 0.00264 0.00446 2.64398 R16 2.08294 0.00001 0.00000 0.00377 0.00377 2.08670 R17 2.81539 -0.00003 0.00000 0.00455 0.00261 2.81800 R18 2.12391 0.00003 0.00000 0.00356 0.00588 2.12979 R19 2.12817 0.00001 0.00000 0.00316 0.00316 2.13133 R20 2.87614 0.00006 0.00000 0.01308 0.01350 2.88964 R21 2.12401 0.00002 0.00000 0.00323 0.00323 2.12724 R22 2.12816 0.00000 0.00000 0.00201 0.00201 2.13016 R23 2.81525 -0.00001 0.00000 0.00989 0.01109 2.82634 R24 2.08297 -0.00002 0.00000 -0.00211 -0.00211 2.08086 R25 2.63504 -0.00002 0.00000 -0.00519 -0.00408 2.63096 R26 2.07779 -0.00002 0.00000 -0.00362 -0.00362 2.07417 A1 2.19834 0.00000 0.00000 0.00480 0.00431 2.20265 A2 2.10152 -0.00001 0.00000 -0.00398 -0.00248 2.09904 A3 1.56419 0.00002 0.00000 0.02746 0.02917 1.59336 A4 1.86712 0.00002 0.00000 0.01171 0.01110 1.87822 A5 1.87576 -0.00002 0.00000 -0.02113 -0.02360 1.85215 A6 1.73890 -0.00001 0.00000 -0.03731 -0.03822 1.70068 A7 2.19902 -0.00001 0.00000 -0.01231 -0.01294 2.18607 A8 1.86729 0.00001 0.00000 -0.00379 -0.00284 1.86445 A9 1.87467 0.00001 0.00000 0.02410 0.01984 1.89452 A10 2.10148 0.00000 0.00000 -0.00573 -0.00649 2.09498 A11 1.56387 0.00000 0.00000 -0.01236 -0.00886 1.55502 A12 1.73869 -0.00001 0.00000 0.03513 0.03423 1.77292 A13 1.90344 -0.00004 0.00000 -0.01384 -0.01477 1.88867 A14 2.35345 0.00001 0.00000 0.00475 0.00308 2.35653 A15 1.61116 0.00002 0.00000 -0.00073 -0.00787 1.60328 A16 2.02630 0.00003 0.00000 0.00906 0.01156 2.03785 A17 1.53974 -0.00002 0.00000 -0.16707 -0.16583 1.37392 A18 1.55794 -0.00001 0.00000 0.13849 0.14165 1.69959 A19 1.90338 -0.00003 0.00000 -0.00545 -0.00653 1.89685 A20 2.35362 -0.00001 0.00000 -0.00193 -0.00139 2.35223 A21 2.02618 0.00004 0.00000 0.00739 0.00793 2.03411 A22 1.88339 0.00005 0.00000 0.01154 0.01226 1.89566 A23 2.10799 -0.00002 0.00000 -0.00419 -0.00346 2.10453 A24 2.10122 0.00001 0.00000 -0.00372 -0.00302 2.09820 A25 2.06139 0.00001 0.00000 0.00724 0.00578 2.06717 A26 1.61916 -0.00001 0.00000 -0.02438 -0.02348 1.59569 A27 1.70290 -0.00001 0.00000 0.00518 0.00717 1.71007 A28 1.74189 0.00002 0.00000 -0.01502 -0.01864 1.72326 A29 2.10296 0.00000 0.00000 -0.00297 -0.00243 2.10053 A30 2.08877 -0.00001 0.00000 0.01421 0.01412 2.10289 A31 2.02187 0.00000 0.00000 0.00237 0.00158 2.02344 A32 1.92412 0.00000 0.00000 0.00566 0.00232 1.92645 A33 1.87280 0.00001 0.00000 -0.00030 0.00127 1.87407 A34 1.98134 -0.00001 0.00000 0.00099 -0.00193 1.97941 A35 1.85517 0.00000 0.00000 -0.00003 -0.00022 1.85494 A36 1.92048 0.00001 0.00000 -0.00882 -0.00437 1.91611 A37 1.90497 0.00000 0.00000 0.00269 0.00322 1.90819 A38 1.86375 -0.00002 0.00000 0.07158 0.06468 1.92843 A39 1.92041 0.00000 0.00000 0.00245 0.00407 1.92449 A40 1.90497 0.00001 0.00000 -0.00005 0.00086 1.90583 A41 1.98121 0.00000 0.00000 -0.00301 -0.00730 1.97390 A42 1.85516 -0.00001 0.00000 0.00077 0.00011 1.85528 A43 1.92406 0.00000 0.00000 0.00385 0.00449 1.92856 A44 1.87307 0.00000 0.00000 -0.00397 -0.00199 1.87108 A45 1.74119 0.00002 0.00000 0.00497 0.00199 1.74318 A46 1.70222 0.00000 0.00000 0.00603 0.00722 1.70944 A47 1.61856 0.00000 0.00000 0.02695 0.02777 1.64632 A48 2.02212 0.00000 0.00000 -0.00134 -0.00092 2.02119 A49 2.08925 0.00000 0.00000 -0.01410 -0.01481 2.07444 A50 2.10300 -0.00001 0.00000 0.00035 0.00025 2.10325 A51 2.06160 0.00001 0.00000 -0.00249 -0.00346 2.05813 A52 2.10110 0.00002 0.00000 0.00310 0.00348 2.10458 A53 2.10789 -0.00002 0.00000 0.00169 0.00212 2.11002 D1 -0.00147 0.00000 0.00000 0.11001 0.11023 0.10876 D2 2.63684 0.00000 0.00000 0.06492 0.06645 2.70329 D3 -1.79287 0.00000 0.00000 0.11274 0.11234 -1.68053 D4 -2.63820 0.00000 0.00000 0.08582 0.08380 -2.55440 D5 0.00011 -0.00001 0.00000 0.04074 0.04001 0.04013 D6 1.85359 -0.00001 0.00000 0.08855 0.08590 1.93949 D7 1.79091 0.00001 0.00000 0.13159 0.13170 1.92261 D8 -1.85396 0.00001 0.00000 0.08650 0.08791 -1.76605 D9 -0.00049 0.00001 0.00000 0.13432 0.13380 0.13331 D10 -2.68063 0.00000 0.00000 -0.05451 -0.05498 -2.73561 D11 0.45787 0.00000 0.00000 -0.07202 -0.07127 0.38660 D12 2.05068 0.00001 0.00000 0.12306 0.12271 2.17339 D13 -0.01027 0.00001 0.00000 -0.02925 -0.02838 -0.03865 D14 3.12823 0.00001 0.00000 -0.04675 -0.04468 3.08355 D15 -1.56214 0.00002 0.00000 0.14832 0.14930 -1.41284 D16 1.93980 -0.00002 0.00000 -0.06347 -0.06577 1.87403 D17 -1.20489 -0.00001 0.00000 -0.08098 -0.08206 -1.28695 D18 1.19564 0.00002 0.00000 -0.09767 -0.09657 1.09906 D19 -0.92071 0.00002 0.00000 -0.09085 -0.09074 -1.01145 D20 -2.97993 0.00001 0.00000 -0.09106 -0.08973 -3.06966 D21 -1.03564 0.00001 0.00000 -0.10864 -0.10675 -1.14239 D22 3.13120 0.00001 0.00000 -0.10182 -0.10092 3.03029 D23 1.07198 0.00000 0.00000 -0.10203 -0.09991 0.97207 D24 -2.97891 0.00001 0.00000 -0.09989 -0.09763 -3.07654 D25 1.18793 0.00001 0.00000 -0.09308 -0.09180 1.09613 D26 -0.87129 0.00000 0.00000 -0.09329 -0.09079 -0.96209 D27 0.01008 0.00000 0.00000 -0.03959 -0.03853 -0.02846 D28 -3.12797 -0.00001 0.00000 -0.04023 -0.04155 3.11366 D29 2.68216 -0.00001 0.00000 -0.08397 -0.08189 2.60027 D30 -0.45589 -0.00001 0.00000 -0.08461 -0.08490 -0.54079 D31 -1.93878 -0.00001 0.00000 -0.07860 -0.07330 -2.01208 D32 1.20636 -0.00001 0.00000 -0.07924 -0.07632 1.13004 D33 -1.07144 0.00000 0.00000 -0.10784 -0.10805 -1.17949 D34 -3.13057 -0.00001 0.00000 -0.10925 -0.10952 3.04310 D35 1.03643 0.00000 0.00000 -0.11537 -0.11637 0.92006 D36 2.98013 0.00000 0.00000 -0.09545 -0.09522 2.88491 D37 0.92099 0.00000 0.00000 -0.09685 -0.09668 0.82431 D38 -1.19519 0.00000 0.00000 -0.10298 -0.10353 -1.29872 D39 0.87161 0.00000 0.00000 -0.09049 -0.09006 0.78155 D40 -1.18752 0.00000 0.00000 -0.09190 -0.09152 -1.27905 D41 2.97948 0.00000 0.00000 -0.09802 -0.09837 2.88110 D42 0.01657 -0.00001 0.00000 0.00441 0.00404 0.02061 D43 -3.12258 -0.00001 0.00000 0.01823 0.01695 -3.10563 D44 1.61935 0.00001 0.00000 -0.05367 -0.05871 1.56064 D45 0.07111 -0.00001 0.00000 -0.20144 -0.20374 -0.13263 D46 -1.83145 0.00003 0.00000 -0.18225 -0.18968 -2.02113 D47 2.42472 0.00000 0.00000 -0.19059 -0.18587 2.23885 D48 -0.01650 0.00000 0.00000 0.02100 0.02076 0.00426 D49 3.12230 0.00001 0.00000 0.02149 0.02314 -3.13775 D50 -1.77618 0.00001 0.00000 -0.00662 -0.00906 -1.78524 D51 -0.02284 -0.00001 0.00000 -0.01584 -0.01519 -0.03803 D52 2.71051 -0.00001 0.00000 0.02283 0.02451 2.73502 D53 1.19625 0.00001 0.00000 -0.01138 -0.01393 1.18232 D54 2.94960 -0.00001 0.00000 -0.02060 -0.02007 2.92953 D55 -0.60024 -0.00001 0.00000 0.01808 0.01963 -0.58061 D56 2.97328 0.00000 0.00000 0.02808 0.02778 3.00106 D57 0.00027 -0.00001 0.00000 0.01263 0.01271 0.01298 D58 0.00016 0.00000 0.00000 0.03286 0.03269 0.03285 D59 -2.97285 -0.00001 0.00000 0.01742 0.01761 -2.95524 D60 1.01250 -0.00001 0.00000 -0.09427 -0.09235 0.92015 D61 3.02568 0.00000 0.00000 -0.09153 -0.09069 2.93499 D62 -1.15121 0.00000 0.00000 -0.08775 -0.08698 -1.23819 D63 2.73886 -0.00001 0.00000 -0.12837 -0.12795 2.61092 D64 -1.53114 -0.00001 0.00000 -0.12564 -0.12629 -1.65743 D65 0.57515 0.00000 0.00000 -0.12186 -0.12258 0.45258 D66 -0.79265 -0.00001 0.00000 -0.09282 -0.09100 -0.88366 D67 1.22052 -0.00001 0.00000 -0.09008 -0.08935 1.13118 D68 -2.95636 0.00000 0.00000 -0.08630 -0.08563 -3.04199 D69 -0.74147 0.00002 0.00000 0.13918 0.14039 -0.60107 D70 -2.76572 0.00001 0.00000 0.13669 0.13784 -2.62788 D71 1.45702 0.00000 0.00000 0.13816 0.13645 1.59346 D72 2.16400 0.00000 0.00000 0.16170 0.16053 2.32453 D73 -2.08979 0.00000 0.00000 0.16399 0.16348 -1.92631 D74 -0.00146 0.00000 0.00000 0.15697 0.15687 0.15540 D75 -0.00169 0.00001 0.00000 0.16035 0.16224 0.16055 D76 2.02771 0.00001 0.00000 0.16263 0.16520 2.19290 D77 -2.16715 0.00001 0.00000 0.15561 0.15858 -2.00858 D78 -2.03112 0.00001 0.00000 0.16383 0.16314 -1.86798 D79 -0.00172 0.00000 0.00000 0.16612 0.16609 0.16437 D80 2.08660 0.00001 0.00000 0.15910 0.15947 2.24607 D81 1.15258 0.00000 0.00000 -0.08470 -0.08503 1.06755 D82 2.95665 0.00001 0.00000 -0.07548 -0.07593 2.88073 D83 -0.57277 -0.00001 0.00000 -0.11582 -0.11491 -0.68768 D84 -1.01090 0.00000 0.00000 -0.08868 -0.08845 -1.09935 D85 0.79317 0.00001 0.00000 -0.07946 -0.07935 0.71382 D86 -2.73625 -0.00001 0.00000 -0.11980 -0.11834 -2.85459 D87 -3.02420 0.00001 0.00000 -0.08938 -0.08981 -3.11401 D88 -1.22012 0.00002 0.00000 -0.08016 -0.08070 -1.30083 D89 1.53364 0.00000 0.00000 -0.12050 -0.11969 1.41395 D90 -1.19607 -0.00001 0.00000 -0.00523 -0.00292 -1.19899 D91 1.77625 0.00000 0.00000 0.01041 0.01234 1.78859 D92 0.59933 0.00001 0.00000 0.01409 0.01290 0.61222 D93 -2.71153 0.00002 0.00000 0.02974 0.02816 -2.68338 D94 -2.94827 -0.00001 0.00000 -0.02872 -0.02845 -2.97672 D95 0.02406 0.00000 0.00000 -0.01307 -0.01319 0.01087 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.343675 0.001800 NO RMS Displacement 0.091554 0.001200 NO Predicted change in Energy= 4.514214D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096495 -0.746940 2.753781 2 1 0 -0.995974 -1.343735 2.913137 3 6 0 -0.022797 0.662338 2.739966 4 1 0 -0.845438 1.339454 2.983409 5 6 0 1.224014 -1.260126 3.179838 6 6 0 1.366815 1.022619 3.105170 7 8 0 2.085402 -0.159478 3.365993 8 8 0 1.980829 2.070620 3.220267 9 8 0 1.688159 -2.365261 3.406186 10 6 0 -1.209853 -0.772550 0.374472 11 1 0 -2.126560 -1.373522 0.283048 12 6 0 0.014147 -1.382255 0.660611 13 1 0 0.067972 -2.471516 0.833659 14 6 0 1.295955 -0.716745 0.289392 15 1 0 2.109259 -0.997909 1.017195 16 1 0 1.611591 -1.128540 -0.712029 17 6 0 1.186096 0.805742 0.198793 18 1 0 2.043282 1.291585 0.743182 19 1 0 1.277281 1.120395 -0.879787 20 6 0 -0.120079 1.330814 0.703890 21 1 0 -0.157554 2.413558 0.900823 22 6 0 -1.284657 0.623942 0.416773 23 1 0 -2.256141 1.132780 0.371632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091156 0.000000 3 C 1.411271 2.236379 0.000000 4 H 2.228607 2.688328 1.092927 0.000000 5 C 1.479401 2.237514 2.333215 3.328518 0.000000 6 C 2.322949 3.349520 1.481283 2.238141 2.288426 7 O 2.341066 3.332030 2.347721 3.314060 1.409988 8 O 3.531505 4.540210 2.495690 2.928906 3.415885 9 O 2.495914 2.913964 3.540844 4.508078 1.219831 10 C 2.627039 2.610904 3.010576 3.376376 3.745867 11 H 3.258572 2.862950 3.821909 4.036516 4.430643 12 C 2.190257 2.468948 2.916409 3.679942 2.797356 13 H 2.586132 2.593858 3.669235 4.469814 2.882439 14 C 2.830731 3.539787 3.105847 4.008896 2.941957 15 H 2.818522 3.654677 3.204687 4.249647 2.351475 16 H 3.882656 4.470743 4.218381 5.077819 3.913331 17 C 3.253279 4.092597 2.817720 3.487989 3.627103 18 H 3.574457 4.570635 2.941392 3.655901 3.622116 19 H 4.310106 5.062203 3.873322 4.413411 4.706407 20 C 2.918848 3.577874 2.145210 2.392159 3.827515 21 H 3.664141 4.343917 2.543104 2.442140 4.538568 22 C 2.958488 3.191696 2.644047 2.700461 4.180630 23 H 3.724521 3.765687 3.289095 2.975597 5.071834 6 7 8 9 10 6 C 0.000000 7 O 1.407746 0.000000 8 O 1.220068 2.237299 0.000000 9 O 3.416373 2.241628 4.449411 0.000000 10 C 4.161558 4.492634 5.134454 4.486256 0.000000 11 H 5.090141 5.359018 6.112284 5.028879 1.099944 12 C 3.686326 3.619996 4.726735 3.362559 1.397065 13 H 4.365288 3.978475 5.475940 3.042071 2.174897 14 C 3.310441 3.224786 4.102254 3.547652 2.507873 15 H 2.998899 2.494070 3.779668 2.784646 3.388272 16 H 4.388441 4.218275 5.082708 4.300586 3.044300 17 C 2.920056 3.430971 3.370582 4.538139 2.874446 18 H 2.471627 2.997749 2.597450 4.537646 3.870335 19 H 3.987162 4.507525 4.267124 5.539692 3.367824 20 C 2.841124 3.764560 3.360547 4.922713 2.391708 21 H 3.019530 4.210515 3.173344 5.702685 3.396419 22 C 3.796936 4.546311 4.540468 5.168130 1.399134 23 H 4.539844 5.430021 5.190971 6.082953 2.173709 11 12 13 14 15 11 H 0.000000 12 C 2.173765 0.000000 13 H 2.514902 1.104235 0.000000 14 C 3.484968 1.491220 2.209840 0.000000 15 H 4.315347 2.159715 2.524294 1.127038 0.000000 16 H 3.876076 2.121400 2.564274 1.127850 1.804150 17 C 3.966104 2.524692 3.520466 1.529132 2.185216 18 H 4.970121 3.357623 4.250997 2.190392 2.306778 19 H 4.376978 3.198685 4.159345 2.177708 2.962759 20 C 3.393599 2.716732 3.809189 2.523779 3.238991 21 H 4.312842 3.807280 4.890739 3.505044 4.097572 22 C 2.171761 2.402327 3.403713 2.910881 3.809144 23 H 2.511213 3.400459 4.313459 4.005608 4.900338 16 17 18 19 20 16 H 0.000000 17 C 2.179929 0.000000 18 H 2.856747 1.125687 0.000000 19 H 2.279828 1.127233 1.802801 0.000000 20 C 3.324445 1.495633 2.164073 2.122480 0.000000 21 H 4.275234 2.209823 2.475349 2.627088 1.101145 22 C 3.568423 2.487003 3.409907 2.913942 1.392245 23 H 4.609474 3.462055 4.318369 3.748503 2.170801 21 22 23 21 H 0.000000 22 C 2.169652 0.000000 23 H 2.514856 1.097605 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 -0.345558 -0.748693 -1.064894 2 1 0 -0.002162 -1.451153 -1.825979 3 6 0 -0.245211 0.657818 -1.122729 4 1 0 0.105216 1.230303 -1.985254 5 6 0 -1.511174 -1.079822 -0.216176 6 6 0 -1.320314 1.200208 -0.260078 7 8 0 -2.062782 0.125422 0.264637 8 8 0 -1.674593 2.320151 0.069740 9 8 0 -2.069410 -2.111439 0.118678 10 6 0 2.219027 -0.970729 -0.540549 11 1 0 2.773857 -1.685328 -1.166161 12 6 0 1.213501 -1.413078 0.322606 13 1 0 0.940342 -2.482356 0.359520 14 6 0 0.822689 -0.598776 1.509162 15 1 0 -0.266284 -0.757328 1.752500 16 1 0 1.404329 -0.990175 2.392648 17 6 0 1.103123 0.894879 1.340063 18 1 0 0.208037 1.498235 1.659365 19 1 0 1.946785 1.193514 2.025416 20 6 0 1.512454 1.261178 -0.051048 21 1 0 1.477807 2.334638 -0.293957 22 6 0 2.360152 0.405522 -0.749337 23 1 0 3.014208 0.785535 -1.544659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200738 0.8868089 0.6773908 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 470.9880139431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998432 0.038778 0.000911 0.040365 Ang= 6.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.492401650952E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 -0.005518631 -0.001488856 -0.003786804 2 1 -0.001123910 0.000091027 -0.000211405 3 6 -0.007930117 -0.000528117 -0.001116039 4 1 -0.000895268 0.000536880 -0.000442229 5 6 0.000671662 0.002802004 0.001750863 6 6 0.002430933 -0.000119096 0.001015406 7 8 0.008562724 -0.001162108 0.002413468 8 8 0.001699229 0.000348557 0.000888081 9 8 0.001852782 -0.000041804 -0.000220237 10 6 0.002183765 0.000937287 0.000987673 11 1 0.000338206 0.000031326 0.000042153 12 6 -0.002285963 0.002787334 0.001931010 13 1 -0.000010888 0.001478364 -0.000384167 14 6 -0.001011651 0.003379091 -0.001545211 15 1 -0.001138540 0.000220224 -0.002299004 16 1 -0.000318170 0.001259888 0.001196997 17 6 -0.001411343 -0.003144870 0.001221408 18 1 -0.001642864 -0.001407527 -0.000125359 19 1 -0.000137004 -0.000501624 0.000998991 20 6 0.007593007 -0.000151805 -0.001348894 21 1 0.000185030 0.000634509 0.000390922 22 6 -0.000919390 -0.006099296 -0.001495415 23 1 -0.001173598 0.000138610 0.000137789 ------------------------------------------------------------------- Cartesian Forces: Max 0.008562724 RMS 0.002382374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007989427 RMS 0.001341307 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 12 13 14 27 28 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 --- -0.06431 -0.00223 0.00165 0.00671 0.01094 Eigenvalues --- 0.01711 0.01882 0.01947 0.02201 0.02655 Eigenvalues --- 0.02804 0.03022 0.03465 0.03525 0.03819 Eigenvalues --- 0.03999 0.04410 0.04893 0.05243 0.05644 Eigenvalues --- 0.06472 0.06660 0.07047 0.07304 0.07856 Eigenvalues --- 0.08262 0.08749 0.09144 0.09827 0.10229 Eigenvalues --- 0.11468 0.11576 0.12929 0.14163 0.15687 Eigenvalues --- 0.15895 0.17615 0.18808 0.19870 0.25026 Eigenvalues --- 0.26316 0.27288 0.28043 0.31332 0.31403 Eigenvalues --- 0.31507 0.31577 0.32342 0.32668 0.32778 Eigenvalues --- 0.33053 0.33101 0.34046 0.34135 0.34236 Eigenvalues --- 0.36773 0.37539 0.42975 0.44843 0.49613 Eigenvalues --- 0.56927 0.96453 1.009331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 D30 D4 D12 1 0.54030 0.49353 0.16962 -0.15763 -0.15703 D2 D29 R2 D52 D55 1 0.14468 0.14066 -0.13369 0.13356 0.13247 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01088 -0.01467 -0.00131 -0.06431 2 R2 0.06003 -0.13369 -0.00042 -0.00223 3 R3 -0.00429 -0.01291 -0.00154 0.00165 4 R4 -0.23335 0.54030 -0.00047 0.00671 5 R5 0.01069 -0.01217 0.00014 0.01094 6 R6 0.00308 -0.01943 0.00062 0.01711 7 R7 -0.24679 0.49353 0.00012 0.01882 8 R8 -0.00137 -0.01003 -0.00003 0.01947 9 R9 0.00087 -0.00384 -0.00028 0.02201 10 R10 0.39357 0.09896 -0.00043 0.02655 11 R11 -0.00511 -0.01535 0.00021 0.02804 12 R12 0.00085 -0.00959 -0.00010 0.03022 13 R13 -0.00239 0.00398 -0.00008 0.03465 14 R14 0.05205 -0.08088 0.00008 0.03525 15 R15 -0.03260 0.09828 0.00015 0.03819 16 R16 0.00601 -0.00241 -0.00044 0.03999 17 R17 0.02497 -0.00584 -0.00070 0.04410 18 R18 0.01025 0.00016 0.00050 0.04893 19 R19 -0.00199 -0.00288 0.00006 0.05243 20 R20 0.00611 -0.00528 -0.00014 0.05644 21 R21 -0.00123 0.00407 -0.00036 0.06472 22 R22 -0.00261 0.00911 -0.00073 0.06660 23 R23 0.01947 0.01354 -0.00010 0.07047 24 R24 0.00634 0.00148 0.00007 0.07304 25 R25 0.05306 -0.08199 -0.00005 0.07856 26 R26 -0.00214 0.00644 -0.00021 0.08262 27 A1 -0.05251 0.04134 0.00022 0.08749 28 A2 -0.02170 0.01578 0.00003 0.09144 29 A3 0.11820 -0.08970 0.00080 0.09827 30 A4 -0.00912 0.02164 -0.00062 0.10229 31 A5 0.00046 -0.01265 0.00021 0.11468 32 A6 0.04875 -0.05946 -0.00002 0.11576 33 A7 -0.05391 0.05172 -0.00148 0.12929 34 A8 -0.01021 0.01787 0.00070 0.14163 35 A9 0.00372 -0.01458 -0.00017 0.15687 36 A10 -0.03074 0.00286 0.00022 0.15895 37 A11 0.11184 -0.08797 0.00035 0.17615 38 A12 0.05034 -0.02547 -0.00082 0.18808 39 A13 0.00623 -0.01567 -0.00673 0.19870 40 A14 -0.00055 0.00980 0.00088 0.25026 41 A15 -0.03263 0.02997 -0.00699 0.26316 42 A16 -0.00567 0.00617 0.00404 0.27288 43 A17 0.05704 0.02272 0.00226 0.28043 44 A18 -0.01109 -0.06107 -0.00032 0.31332 45 A19 0.00480 -0.00998 -0.00221 0.31403 46 A20 -0.00288 0.00024 -0.00145 0.31507 47 A21 -0.00192 0.00973 -0.00013 0.31577 48 A22 0.00842 -0.01222 0.00537 0.32342 49 A23 -0.00554 0.01084 0.00042 0.32668 50 A24 0.02635 -0.02224 -0.00252 0.32778 51 A25 -0.01879 0.01158 0.00028 0.33053 52 A26 0.05797 -0.05248 0.00175 0.33101 53 A27 0.00780 -0.03632 0.00201 0.34046 54 A28 0.09449 -0.05013 0.00381 0.34135 55 A29 -0.01173 0.02271 -0.00117 0.34236 56 A30 -0.04484 0.03162 0.00009 0.36773 57 A31 -0.00099 -0.00429 -0.00675 0.37539 58 A32 0.00395 -0.02244 0.00048 0.42975 59 A33 0.00465 -0.00535 -0.00341 0.44843 60 A34 -0.02083 0.02034 0.00749 0.49613 61 A35 -0.00379 0.00657 -0.00137 0.56927 62 A36 0.01456 0.00541 0.00039 0.96453 63 A37 0.00218 -0.00548 0.00198 1.00933 64 A38 -0.12957 0.08125 0.000001000.00000 65 A39 0.00399 0.00740 0.000001000.00000 66 A40 0.00129 -0.00421 0.000001000.00000 67 A41 -0.01009 0.01105 0.000001000.00000 68 A42 0.00397 -0.01134 0.000001000.00000 69 A43 -0.00159 0.00821 0.000001000.00000 70 A44 0.00331 -0.01336 0.000001000.00000 71 A45 0.06146 -0.04452 0.000001000.00000 72 A46 0.01735 -0.03634 0.000001000.00000 73 A47 0.07047 -0.03165 0.000001000.00000 74 A48 -0.00319 0.02425 0.000001000.00000 75 A49 -0.04533 0.03149 0.000001000.00000 76 A50 -0.01642 -0.00742 0.000001000.00000 77 A51 -0.01810 0.01312 0.000001000.00000 78 A52 0.02607 -0.02350 0.000001000.00000 79 A53 -0.00647 0.00819 0.000001000.00000 80 D1 -0.00778 0.01535 0.000001000.00000 81 D2 -0.18607 0.14468 0.000001000.00000 82 D3 -0.13172 0.11747 0.000001000.00000 83 D4 0.17555 -0.15763 0.000001000.00000 84 D5 -0.00274 -0.02830 0.000001000.00000 85 D6 0.05162 -0.05551 0.000001000.00000 86 D7 0.12449 -0.09448 0.000001000.00000 87 D8 -0.05381 0.03485 0.000001000.00000 88 D9 0.00055 0.00764 0.000001000.00000 89 D10 0.18385 -0.12273 0.000001000.00000 90 D11 0.18445 -0.10265 0.000001000.00000 91 D12 0.13471 -0.15703 0.000001000.00000 92 D13 0.00314 0.04621 0.000001000.00000 93 D14 0.00374 0.06630 0.000001000.00000 94 D15 -0.04600 0.01192 0.000001000.00000 95 D16 0.02004 0.01520 0.000001000.00000 96 D17 0.02064 0.03529 0.000001000.00000 97 D18 -0.00294 -0.01962 0.000001000.00000 98 D19 -0.00224 -0.02924 0.000001000.00000 99 D20 -0.02583 -0.00372 0.000001000.00000 100 D21 0.00753 -0.02598 0.000001000.00000 101 D22 0.00823 -0.03560 0.000001000.00000 102 D23 -0.01536 -0.01009 0.000001000.00000 103 D24 -0.00032 -0.02465 0.000001000.00000 104 D25 0.00038 -0.03426 0.000001000.00000 105 D26 -0.02321 -0.00875 0.000001000.00000 106 D27 0.00129 0.00144 0.000001000.00000 107 D28 0.00258 0.03040 0.000001000.00000 108 D29 -0.17500 0.14066 0.000001000.00000 109 D30 -0.17371 0.16962 0.000001000.00000 110 D31 -0.02031 0.02186 0.000001000.00000 111 D32 -0.01903 0.05082 0.000001000.00000 112 D33 0.01287 -0.02874 0.000001000.00000 113 D34 -0.00394 -0.03305 0.000001000.00000 114 D35 -0.00498 -0.01243 0.000001000.00000 115 D36 0.02452 -0.04524 0.000001000.00000 116 D37 0.00772 -0.04955 0.000001000.00000 117 D38 0.00668 -0.02893 0.000001000.00000 118 D39 0.02533 -0.02546 0.000001000.00000 119 D40 0.00853 -0.02977 0.000001000.00000 120 D41 0.00749 -0.00915 0.000001000.00000 121 D42 -0.00198 -0.04601 0.000001000.00000 122 D43 -0.00249 -0.06202 0.000001000.00000 123 D44 -0.01919 -0.00294 0.000001000.00000 124 D45 0.07723 -0.02294 0.000001000.00000 125 D46 0.06616 -0.00027 0.000001000.00000 126 D47 0.06750 -0.01734 0.000001000.00000 127 D48 0.00093 0.02731 0.000001000.00000 128 D49 -0.00009 0.00433 0.000001000.00000 129 D50 -0.03917 0.04766 0.000001000.00000 130 D51 0.00314 -0.02319 0.000001000.00000 131 D52 -0.17838 0.13356 0.000001000.00000 132 D53 -0.02340 0.04656 0.000001000.00000 133 D54 0.01890 -0.02429 0.000001000.00000 134 D55 -0.16262 0.13247 0.000001000.00000 135 D56 -0.00859 -0.02552 0.000001000.00000 136 D57 -0.01888 -0.01041 0.000001000.00000 137 D58 -0.02104 -0.02782 0.000001000.00000 138 D59 -0.03133 -0.01271 0.000001000.00000 139 D60 0.08968 -0.01719 0.000001000.00000 140 D61 0.08985 -0.02412 0.000001000.00000 141 D62 0.08282 -0.02201 0.000001000.00000 142 D63 0.20586 -0.10275 0.000001000.00000 143 D64 0.20603 -0.10968 0.000001000.00000 144 D65 0.19900 -0.10757 0.000001000.00000 145 D66 0.03034 0.05245 0.000001000.00000 146 D67 0.03051 0.04552 0.000001000.00000 147 D68 0.02348 0.04763 0.000001000.00000 148 D69 -0.01863 -0.05340 0.000001000.00000 149 D70 -0.02402 -0.03936 0.000001000.00000 150 D71 -0.03209 -0.03940 0.000001000.00000 151 D72 -0.07310 0.01992 0.000001000.00000 152 D73 -0.06525 0.00797 0.000001000.00000 153 D74 -0.06664 -0.00469 0.000001000.00000 154 D75 -0.07429 0.03041 0.000001000.00000 155 D76 -0.06644 0.01846 0.000001000.00000 156 D77 -0.06782 0.00579 0.000001000.00000 157 D78 -0.07925 0.02256 0.000001000.00000 158 D79 -0.07140 0.01061 0.000001000.00000 159 D80 -0.07278 -0.00205 0.000001000.00000 160 D81 0.00630 0.04837 0.000001000.00000 161 D82 0.05856 -0.01027 0.000001000.00000 162 D83 -0.10031 0.10316 0.000001000.00000 163 D84 0.00975 0.02414 0.000001000.00000 164 D85 0.06201 -0.03450 0.000001000.00000 165 D86 -0.09686 0.07893 0.000001000.00000 166 D87 0.00400 0.04083 0.000001000.00000 167 D88 0.05626 -0.01781 0.000001000.00000 168 D89 -0.10260 0.09562 0.000001000.00000 169 D90 0.04792 -0.02654 0.000001000.00000 170 D91 0.06124 -0.04462 0.000001000.00000 171 D92 0.15094 -0.09008 0.000001000.00000 172 D93 0.16426 -0.10816 0.000001000.00000 173 D94 -0.01276 0.03731 0.000001000.00000 174 D95 0.00056 0.01923 0.000001000.00000 RFO step: Lambda0=2.681305370D-05 Lambda=-2.45340549D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06730738 RMS(Int)= 0.00208574 Iteration 2 RMS(Cart)= 0.00253456 RMS(Int)= 0.00084818 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00084817 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06199 0.00085 0.00000 0.00409 0.00409 2.06607 R2 2.66692 -0.00074 0.00000 -0.01460 -0.01459 2.65233 R3 2.79566 0.00603 0.00000 0.02736 0.02632 2.82198 R4 4.13899 -0.00138 0.00000 -0.01418 -0.01401 4.12497 R5 2.06533 0.00091 0.00000 0.00595 0.00595 2.07128 R6 2.79922 0.00799 0.00000 0.04541 0.04500 2.84422 R7 4.05386 -0.00022 0.00000 -0.01918 -0.02001 4.03385 R8 2.66449 0.00211 0.00000 0.00084 0.00087 2.66536 R9 2.30515 0.00070 0.00000 -0.00398 -0.00398 2.30116 R10 4.44364 0.00074 0.00000 0.17106 0.17160 4.61524 R11 2.66025 0.00165 0.00000 -0.00228 -0.00296 2.65729 R12 2.30559 0.00124 0.00000 -0.00274 -0.00274 2.30286 R13 2.07859 -0.00030 0.00000 0.00074 0.00074 2.07933 R14 2.64007 -0.00369 0.00000 -0.01254 -0.01271 2.62737 R15 2.64398 -0.00367 0.00000 -0.00462 -0.00530 2.63868 R16 2.08670 -0.00152 0.00000 -0.00545 -0.00545 2.08125 R17 2.81800 -0.00094 0.00000 0.00200 0.00240 2.82040 R18 2.12979 -0.00090 0.00000 -0.00685 -0.00517 2.12462 R19 2.13133 -0.00161 0.00000 0.00156 0.00156 2.13289 R20 2.88964 -0.00566 0.00000 -0.03380 -0.03267 2.85697 R21 2.12724 -0.00192 0.00000 -0.00726 -0.00726 2.11998 R22 2.13016 -0.00111 0.00000 -0.00517 -0.00517 2.12500 R23 2.82634 -0.00393 0.00000 -0.01351 -0.01298 2.81335 R24 2.08086 0.00069 0.00000 0.00574 0.00574 2.08661 R25 2.63096 0.00331 0.00000 0.02455 0.02407 2.65504 R26 2.07417 0.00110 0.00000 0.00672 0.00672 2.08089 A1 2.20265 0.00042 0.00000 -0.00642 -0.00616 2.19649 A2 2.09904 0.00120 0.00000 0.02554 0.02604 2.12507 A3 1.59336 -0.00033 0.00000 0.02017 0.02181 1.61517 A4 1.87822 -0.00159 0.00000 -0.00715 -0.00787 1.87035 A5 1.85215 -0.00008 0.00000 0.01482 0.01243 1.86459 A6 1.70068 0.00055 0.00000 -0.06485 -0.06486 1.63582 A7 2.18607 0.00033 0.00000 -0.00765 -0.00717 2.17890 A8 1.86445 -0.00062 0.00000 -0.01411 -0.01390 1.85056 A9 1.89452 -0.00084 0.00000 -0.01903 -0.02137 1.87314 A10 2.09498 0.00028 0.00000 -0.00066 -0.00178 2.09321 A11 1.55502 0.00064 0.00000 0.00126 0.00238 1.55739 A12 1.77292 0.00024 0.00000 0.06399 0.06401 1.83693 A13 1.88867 0.00357 0.00000 0.02950 0.02901 1.91767 A14 2.35653 -0.00028 0.00000 0.00127 0.00108 2.35761 A15 1.60328 -0.00161 0.00000 0.02998 0.02721 1.63050 A16 2.03785 -0.00328 0.00000 -0.02983 -0.03072 2.00713 A17 1.37392 0.00131 0.00000 -0.00310 -0.00249 1.37143 A18 1.69959 0.00031 0.00000 -0.07084 -0.06940 1.63019 A19 1.89685 0.00223 0.00000 0.02581 0.02509 1.92194 A20 2.35223 0.00055 0.00000 0.00105 0.00139 2.35362 A21 2.03411 -0.00278 0.00000 -0.02686 -0.02651 2.00760 A22 1.89566 -0.00358 0.00000 -0.03242 -0.03309 1.86257 A23 2.10453 -0.00016 0.00000 0.00612 0.00618 2.11070 A24 2.09820 0.00023 0.00000 0.00603 0.00611 2.10431 A25 2.06717 0.00000 0.00000 -0.00939 -0.00971 2.05746 A26 1.59569 0.00029 0.00000 -0.01809 -0.01768 1.57801 A27 1.71007 -0.00027 0.00000 -0.00141 -0.00008 1.71000 A28 1.72326 0.00051 0.00000 0.01743 0.01516 1.73842 A29 2.10053 -0.00031 0.00000 0.01009 0.00960 2.11013 A30 2.10289 0.00023 0.00000 -0.01004 -0.00934 2.09354 A31 2.02344 -0.00011 0.00000 0.00089 0.00087 2.02431 A32 1.92645 0.00023 0.00000 0.02665 0.02624 1.95269 A33 1.87407 0.00013 0.00000 -0.02416 -0.02313 1.85094 A34 1.97941 0.00034 0.00000 0.01970 0.01766 1.99707 A35 1.85494 -0.00020 0.00000 -0.01033 -0.01080 1.84415 A36 1.91611 -0.00032 0.00000 -0.00072 -0.00018 1.91593 A37 1.90819 -0.00022 0.00000 -0.01409 -0.01351 1.89468 A38 1.92843 0.00109 0.00000 -0.11183 -0.11060 1.81783 A39 1.92449 -0.00040 0.00000 -0.00217 -0.00196 1.92252 A40 1.90583 -0.00036 0.00000 0.00743 0.00835 1.91418 A41 1.97390 0.00066 0.00000 0.00321 0.00114 1.97505 A42 1.85528 0.00041 0.00000 -0.00644 -0.00672 1.84856 A43 1.92856 -0.00014 0.00000 -0.01006 -0.00926 1.91929 A44 1.87108 -0.00018 0.00000 0.00800 0.00840 1.87947 A45 1.74318 0.00103 0.00000 -0.05905 -0.06074 1.68244 A46 1.70944 -0.00045 0.00000 0.03809 0.03888 1.74833 A47 1.64632 -0.00064 0.00000 0.03193 0.03214 1.67846 A48 2.02119 0.00025 0.00000 -0.00986 -0.00845 2.01275 A49 2.07444 -0.00082 0.00000 0.00915 0.00931 2.08375 A50 2.10325 0.00061 0.00000 -0.00461 -0.00604 2.09722 A51 2.05813 -0.00051 0.00000 0.00955 0.00893 2.06706 A52 2.10458 -0.00013 0.00000 -0.00896 -0.00883 2.09575 A53 2.11002 0.00062 0.00000 0.00228 0.00253 2.11254 D1 0.10876 -0.00015 0.00000 0.04940 0.04947 0.15823 D2 2.70329 -0.00011 0.00000 0.00848 0.00941 2.71270 D3 -1.68053 -0.00049 0.00000 0.06675 0.06660 -1.61394 D4 -2.55440 -0.00046 0.00000 0.01634 0.01568 -2.53872 D5 0.04013 -0.00043 0.00000 -0.02459 -0.02437 0.01575 D6 1.93949 -0.00080 0.00000 0.03369 0.03281 1.97230 D7 1.92261 -0.00044 0.00000 0.08536 0.08582 2.00843 D8 -1.76605 -0.00041 0.00000 0.04444 0.04577 -1.72028 D9 0.13331 -0.00079 0.00000 0.10271 0.10295 0.23626 D10 -2.73561 -0.00008 0.00000 0.03488 0.03477 -2.70083 D11 0.38660 0.00048 0.00000 0.09980 0.10001 0.48661 D12 2.17339 -0.00081 0.00000 0.02924 0.02868 2.20207 D13 -0.03865 0.00002 0.00000 0.05591 0.05691 0.01826 D14 3.08355 0.00058 0.00000 0.12083 0.12215 -3.07748 D15 -1.41284 -0.00071 0.00000 0.05027 0.05082 -1.36203 D16 1.87403 -0.00025 0.00000 0.04523 0.04480 1.91883 D17 -1.28695 0.00031 0.00000 0.11015 0.11004 -1.17691 D18 1.09906 -0.00061 0.00000 -0.09225 -0.09223 1.00683 D19 -1.01145 -0.00032 0.00000 -0.09912 -0.09891 -1.11036 D20 -3.06966 -0.00026 0.00000 -0.10388 -0.10351 3.11001 D21 -1.14239 -0.00092 0.00000 -0.09699 -0.09789 -1.24027 D22 3.03029 -0.00063 0.00000 -0.10386 -0.10456 2.92573 D23 0.97207 -0.00057 0.00000 -0.10862 -0.10916 0.86291 D24 -3.07654 0.00061 0.00000 -0.06976 -0.06941 3.13723 D25 1.09613 0.00090 0.00000 -0.07663 -0.07608 1.02004 D26 -0.96209 0.00096 0.00000 -0.08139 -0.08068 -1.04277 D27 -0.02846 0.00048 0.00000 -0.01681 -0.01705 -0.04551 D28 3.11366 -0.00014 0.00000 -0.00761 -0.00882 3.10484 D29 2.60027 0.00054 0.00000 -0.05748 -0.05648 2.54379 D30 -0.54079 -0.00007 0.00000 -0.04828 -0.04825 -0.58904 D31 -2.01208 0.00152 0.00000 -0.01766 -0.01512 -2.02720 D32 1.13004 0.00091 0.00000 -0.00846 -0.00689 1.12315 D33 -1.17949 0.00091 0.00000 -0.11239 -0.11077 -1.29026 D34 3.04310 0.00051 0.00000 -0.09761 -0.09601 2.94709 D35 0.92006 0.00010 0.00000 -0.10627 -0.10571 0.81435 D36 2.88491 0.00049 0.00000 -0.10018 -0.09922 2.78569 D37 0.82431 0.00009 0.00000 -0.08540 -0.08445 0.73986 D38 -1.29872 -0.00032 0.00000 -0.09406 -0.09416 -1.39288 D39 0.78155 0.00002 0.00000 -0.10634 -0.10600 0.67556 D40 -1.27905 -0.00037 0.00000 -0.09156 -0.09123 -1.37028 D41 2.88110 -0.00078 0.00000 -0.10023 -0.10094 2.78017 D42 0.02061 0.00025 0.00000 -0.06696 -0.06690 -0.04629 D43 -3.10563 -0.00021 0.00000 -0.11861 -0.11796 3.05959 D44 1.56064 -0.00179 0.00000 -0.04201 -0.04445 1.51619 D45 -0.13263 0.00125 0.00000 -0.03131 -0.03149 -0.16412 D46 -2.02113 -0.00267 0.00000 -0.05553 -0.05579 -2.07692 D47 2.23885 0.00067 0.00000 -0.03619 -0.03673 2.20213 D48 0.00426 -0.00047 0.00000 0.05248 0.05212 0.05638 D49 -3.13775 0.00002 0.00000 0.04519 0.04568 -3.09207 D50 -1.78524 0.00041 0.00000 -0.01703 -0.01823 -1.80347 D51 -0.03803 0.00023 0.00000 -0.02820 -0.02785 -0.06588 D52 2.73502 -0.00040 0.00000 -0.02506 -0.02411 2.71091 D53 1.18232 0.00089 0.00000 0.00141 -0.00011 1.18221 D54 2.92953 0.00071 0.00000 -0.00976 -0.00973 2.91980 D55 -0.58061 0.00008 0.00000 -0.00662 -0.00598 -0.58659 D56 3.00106 0.00010 0.00000 0.00664 0.00650 3.00757 D57 0.01298 0.00015 0.00000 -0.01450 -0.01428 -0.00130 D58 0.03285 -0.00034 0.00000 -0.01174 -0.01156 0.02129 D59 -2.95524 -0.00029 0.00000 -0.03289 -0.03234 -2.98758 D60 0.92015 0.00013 0.00000 0.11953 0.12089 1.04104 D61 2.93499 0.00009 0.00000 0.10766 0.10838 3.04337 D62 -1.23819 0.00012 0.00000 0.08555 0.08627 -1.15192 D63 2.61092 0.00084 0.00000 0.10654 0.10706 2.71798 D64 -1.65743 0.00080 0.00000 0.09467 0.09455 -1.56288 D65 0.45258 0.00083 0.00000 0.07256 0.07244 0.52502 D66 -0.88366 0.00019 0.00000 0.11155 0.11254 -0.77111 D67 1.13118 0.00015 0.00000 0.09968 0.10004 1.23121 D68 -3.04199 0.00018 0.00000 0.07757 0.07792 -2.96407 D69 -0.60107 -0.00028 0.00000 -0.03122 -0.03010 -0.63118 D70 -2.62788 -0.00044 0.00000 -0.01045 -0.00979 -2.63767 D71 1.59346 0.00009 0.00000 0.01244 0.01221 1.60567 D72 2.32453 -0.00014 0.00000 -0.11025 -0.11082 2.21371 D73 -1.92631 -0.00008 0.00000 -0.11495 -0.11520 -2.04151 D74 0.15540 -0.00015 0.00000 -0.09773 -0.09803 0.05738 D75 0.16055 -0.00045 0.00000 -0.15888 -0.15892 0.00164 D76 2.19290 -0.00039 0.00000 -0.16358 -0.16330 2.02960 D77 -2.00858 -0.00045 0.00000 -0.14636 -0.14612 -2.15470 D78 -1.86798 0.00009 0.00000 -0.13794 -0.13826 -2.00625 D79 0.16437 0.00015 0.00000 -0.14263 -0.14265 0.02172 D80 2.24607 0.00009 0.00000 -0.12542 -0.12547 2.12061 D81 1.06755 0.00003 0.00000 0.09194 0.09059 1.15814 D82 2.88073 0.00015 0.00000 0.10085 0.10053 2.98125 D83 -0.68768 0.00041 0.00000 0.08686 0.08667 -0.60102 D84 -1.09935 0.00017 0.00000 0.10016 0.09939 -0.99996 D85 0.71382 0.00029 0.00000 0.10907 0.10932 0.82315 D86 -2.85459 0.00055 0.00000 0.09508 0.09546 -2.75912 D87 -3.11401 -0.00015 0.00000 0.10857 0.10752 -3.00649 D88 -1.30083 -0.00003 0.00000 0.11748 0.11746 -1.18337 D89 1.41395 0.00023 0.00000 0.10349 0.10360 1.51754 D90 -1.19899 -0.00056 0.00000 0.02402 0.02544 -1.17355 D91 1.78859 -0.00068 0.00000 0.04420 0.04539 1.83398 D92 0.61222 0.00008 0.00000 -0.02391 -0.02433 0.58789 D93 -2.68338 -0.00004 0.00000 -0.00373 -0.00438 -2.68776 D94 -2.97672 0.00024 0.00000 -0.03965 -0.03921 -3.01593 D95 0.01087 0.00012 0.00000 -0.01947 -0.01926 -0.00839 Item Value Threshold Converged? Maximum Force 0.007989 0.000450 NO RMS Force 0.001341 0.000300 NO Maximum Displacement 0.274475 0.001800 NO RMS Displacement 0.067545 0.001200 NO Predicted change in Energy=-2.003282D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139867 -0.686699 2.755139 2 1 0 -1.077564 -1.227102 2.910177 3 6 0 0.009230 0.708551 2.723492 4 1 0 -0.773330 1.428151 2.990231 5 6 0 1.175692 -1.261250 3.166512 6 6 0 1.440766 0.982168 3.099205 7 8 0 2.099683 -0.222262 3.403376 8 8 0 2.126075 1.984677 3.200994 9 8 0 1.621743 -2.386630 3.298444 10 6 0 -1.199853 -0.831438 0.389319 11 1 0 -2.095945 -1.462608 0.292454 12 6 0 0.036786 -1.388161 0.695638 13 1 0 0.135522 -2.464199 0.908640 14 6 0 1.290565 -0.682369 0.298871 15 1 0 2.159624 -0.974281 0.949697 16 1 0 1.545234 -1.056170 -0.735211 17 6 0 1.171310 0.823976 0.250149 18 1 0 1.977084 1.295786 0.871968 19 1 0 1.342969 1.183532 -0.801398 20 6 0 -0.163082 1.320134 0.685628 21 1 0 -0.240724 2.413823 0.816160 22 6 0 -1.309140 0.560592 0.396442 23 1 0 -2.297523 1.037047 0.303471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093319 0.000000 3 C 1.403550 2.227716 0.000000 4 H 2.220166 2.673824 1.096073 0.000000 5 C 1.493329 2.268046 2.331741 3.326055 0.000000 6 C 2.324198 3.355381 1.505098 2.261194 2.260026 7 O 2.377288 3.368656 2.387184 3.338975 1.410447 8 O 3.531222 4.545701 2.517447 2.959847 3.382375 9 O 2.507632 2.963362 3.537077 4.514857 1.217722 10 C 2.596463 2.554648 3.046606 3.471658 3.679776 11 H 3.239304 2.818694 3.880159 4.169388 4.359399 12 C 2.182842 2.484330 2.917045 3.721970 2.723680 13 H 2.577771 2.647289 3.657318 4.506598 2.761707 14 C 2.842429 3.567027 3.074941 3.994669 2.927740 15 H 2.937683 3.792991 3.256142 4.305540 2.442282 16 H 3.893406 4.494122 4.175664 5.042470 3.924546 17 C 3.205667 4.042289 2.735174 3.413899 3.585158 18 H 3.458043 4.455348 2.765038 3.474095 3.527832 19 H 4.283167 5.044395 3.798594 4.349140 4.663609 20 C 2.882845 3.503328 2.134623 2.386476 3.822387 21 H 3.658285 4.282702 2.570670 2.445772 4.586562 22 C 2.913141 3.093274 2.678648 2.787023 4.143283 23 H 3.692893 3.661910 3.359393 3.113649 5.053949 6 7 8 9 10 6 C 0.000000 7 O 1.406180 0.000000 8 O 1.218620 2.216356 0.000000 9 O 3.379534 2.218993 4.401383 0.000000 10 C 4.195892 4.510274 5.186310 4.340856 0.000000 11 H 5.134501 5.368387 6.178093 4.869394 1.100336 12 C 3.656057 3.598153 4.692331 3.206809 1.390342 13 H 4.287153 3.886890 5.386064 2.815321 2.172288 14 C 3.261152 3.241036 4.029085 3.465778 2.496515 15 H 2.994133 2.567034 3.718184 2.792966 3.408887 16 H 4.343786 4.258017 5.007777 4.248099 2.974992 17 C 2.866139 3.449540 3.311539 4.450054 2.895199 18 H 2.312267 2.954238 2.433338 4.424279 3.853694 19 H 3.907021 4.497665 4.156228 5.443572 3.455989 20 C 2.917516 3.858139 3.465389 4.873654 2.406648 21 H 3.176372 4.372657 3.387232 5.716194 3.410841 22 C 3.878742 4.612438 4.657707 5.069301 1.396332 23 H 4.668399 5.525458 5.372324 6.004338 2.168751 11 12 13 14 15 11 H 0.000000 12 C 2.171783 0.000000 13 H 2.522363 1.101352 0.000000 14 C 3.475235 1.492490 2.209266 0.000000 15 H 4.333624 2.177678 2.513668 1.124300 0.000000 16 H 3.805190 2.105460 2.583037 1.128676 1.795298 17 C 3.988134 2.525699 3.509781 1.511844 2.167916 18 H 4.953194 3.316537 4.186906 2.170909 2.278720 19 H 4.474896 3.249744 4.205722 2.166778 2.896448 20 C 3.410894 2.715679 3.802641 2.504533 3.275520 21 H 4.329299 3.814003 4.893385 3.492684 4.154365 22 C 2.173295 2.387190 3.390983 2.883217 3.833308 23 H 2.507793 3.388868 4.306352 3.978792 4.932464 16 17 18 19 20 16 H 0.000000 17 C 2.155389 0.000000 18 H 2.881182 1.121844 0.000000 19 H 2.249790 1.124499 1.793002 0.000000 20 C 3.253297 1.488763 2.148400 2.120871 0.000000 21 H 4.199672 2.200414 2.484310 2.576470 1.104184 22 C 3.470160 2.498681 3.400868 2.975997 1.404985 23 H 4.497465 3.475780 4.320000 3.807280 2.186784 21 22 23 21 H 0.000000 22 C 2.179941 0.000000 23 H 2.527605 1.101160 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 -0.266495 -0.728849 -1.095987 2 1 0 0.148025 -1.393037 -1.859122 3 6 0 -0.245946 0.674179 -1.128283 4 1 0 0.063677 1.276236 -1.990278 5 6 0 -1.427967 -1.133184 -0.248917 6 6 0 -1.397355 1.126527 -0.270985 7 8 0 -2.113385 0.013353 0.203870 8 8 0 -1.832928 2.208514 0.082025 9 8 0 -1.873317 -2.192077 0.155133 10 6 0 2.241272 -0.954199 -0.461996 11 1 0 2.824159 -1.696469 -1.027695 12 6 0 1.212037 -1.348751 0.385385 13 1 0 0.916935 -2.407045 0.462236 14 6 0 0.806651 -0.472550 1.523568 15 1 0 -0.255105 -0.662315 1.840920 16 1 0 1.446701 -0.783094 2.399814 17 6 0 1.010864 1.005235 1.278376 18 1 0 0.057768 1.564443 1.471837 19 1 0 1.760568 1.410663 2.011910 20 6 0 1.508963 1.308190 -0.091490 21 1 0 1.520533 2.378180 -0.363904 22 6 0 2.388173 0.410255 -0.719730 23 1 0 3.092595 0.753001 -1.493595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2362469 0.8910390 0.6814858 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 471.8393550341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999647 0.011865 0.007798 -0.022474 Ang= 3.05 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) = -0.470077267374E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-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 0.008324564 -0.011466295 0.000549593 2 1 0.002198530 -0.000722032 0.000609389 3 6 0.004921148 0.008664479 0.003505116 4 1 0.002128928 0.000487476 -0.001062904 5 6 -0.003351645 0.001051671 -0.000751935 6 6 -0.007019113 0.002852442 0.001885399 7 8 -0.009341913 -0.000009202 -0.004642885 8 8 0.000819415 0.007104794 0.000732068 9 8 -0.000019961 -0.008853547 0.002151618 10 6 -0.003984710 0.005415787 -0.001655452 11 1 0.000320716 0.000382789 0.000511657 12 6 0.006008540 0.001400459 0.006088679 13 1 0.000193265 -0.000852831 -0.000586124 14 6 0.000929896 -0.008350168 -0.006486142 15 1 -0.002194315 -0.001462590 0.001653146 16 1 0.000689788 -0.000501841 0.000087856 17 6 -0.001952098 0.004787533 -0.001210601 18 1 0.002219677 0.001307407 -0.001104741 19 1 -0.000140776 -0.000063237 -0.001483302 20 6 -0.006367907 -0.003820517 -0.000217787 21 1 -0.000812490 -0.001815049 0.001560744 22 6 0.004607593 0.004255893 -0.001034189 23 1 0.001822867 0.000206577 0.000900796 ------------------------------------------------------------------- Cartesian Forces: Max 0.011466295 RMS 0.003870942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010378928 RMS 0.002289109 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06413 -0.00058 0.00295 0.00818 0.01133 Eigenvalues --- 0.01744 0.01892 0.01945 0.02222 0.02663 Eigenvalues --- 0.02813 0.03097 0.03502 0.03609 0.03786 Eigenvalues --- 0.03898 0.04456 0.04867 0.05236 0.05595 Eigenvalues --- 0.06476 0.06680 0.06955 0.07240 0.07920 Eigenvalues --- 0.08209 0.08875 0.09183 0.09866 0.10252 Eigenvalues --- 0.11307 0.11751 0.12861 0.14215 0.15748 Eigenvalues --- 0.15935 0.17723 0.18859 0.20002 0.25036 Eigenvalues --- 0.26526 0.27293 0.28084 0.31333 0.31421 Eigenvalues --- 0.31565 0.31665 0.32409 0.32668 0.32786 Eigenvalues --- 0.33061 0.33127 0.34071 0.34197 0.34342 Eigenvalues --- 0.36884 0.37814 0.42879 0.44865 0.49673 Eigenvalues --- 0.56914 0.96454 1.010431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 D30 D12 D4 1 0.54067 0.49298 0.17054 -0.16112 -0.15741 D2 D29 D52 D55 R2 1 0.14136 0.14125 0.13352 0.13274 -0.13256 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01192 -0.01474 -0.00133 -0.06413 2 R2 0.06606 -0.13256 0.00120 -0.00058 3 R3 -0.00670 -0.01143 -0.00239 0.00295 4 R4 -0.26212 0.54067 0.00272 0.00818 5 R5 0.01141 -0.01230 0.00221 0.01133 6 R6 0.00136 -0.02122 0.00245 0.01744 7 R7 -0.27111 0.49298 0.00118 0.01892 8 R8 -0.00190 -0.00950 0.00078 0.01945 9 R9 0.00116 -0.00359 -0.00087 0.02222 10 R10 0.34905 0.09261 -0.00044 0.02663 11 R11 -0.00404 -0.01546 0.00069 0.02813 12 R12 0.00101 -0.00939 -0.00037 0.03097 13 R13 -0.00280 0.00390 0.00063 0.03502 14 R14 0.05477 -0.07956 0.00047 0.03609 15 R15 -0.03369 0.09833 -0.00068 0.03786 16 R16 0.00711 -0.00234 -0.00133 0.03898 17 R17 0.02579 -0.00673 -0.00114 0.04456 18 R18 0.01107 -0.00088 0.00073 0.04867 19 R19 -0.00270 -0.00304 -0.00035 0.05236 20 R20 0.00794 -0.00413 -0.00190 0.05595 21 R21 -0.00083 0.00422 0.00061 0.06476 22 R22 -0.00254 0.00922 -0.00341 0.06680 23 R23 0.02220 0.01415 -0.00214 0.06955 24 R24 0.00659 0.00132 -0.00006 0.07240 25 R25 0.05653 -0.08349 0.00412 0.07920 26 R26 -0.00296 0.00625 0.00007 0.08209 27 A1 -0.05608 0.04281 -0.00152 0.08875 28 A2 -0.02079 0.01282 0.00003 0.09183 29 A3 0.11626 -0.09197 0.00173 0.09866 30 A4 -0.00676 0.01775 0.00230 0.10252 31 A5 0.00312 -0.01485 0.00119 0.11307 32 A6 0.05994 -0.05183 0.00198 0.11751 33 A7 -0.05516 0.05187 0.00015 0.12861 34 A8 -0.01194 0.02048 -0.00183 0.14215 35 A9 0.00717 -0.01373 0.00032 0.15748 36 A10 -0.03745 0.00672 0.00078 0.15935 37 A11 0.11241 -0.08527 -0.00159 0.17723 38 A12 0.04976 -0.03046 -0.00003 0.18859 39 A13 0.00344 -0.01611 0.00776 0.20002 40 A14 -0.00248 0.00933 -0.00207 0.25036 41 A15 -0.04363 0.03012 0.00920 0.26526 42 A16 -0.00077 0.00621 0.00375 0.27293 43 A17 0.06842 0.02506 -0.00480 0.28084 44 A18 -0.00439 -0.06075 0.00056 0.31333 45 A19 0.00394 -0.01191 0.00193 0.31421 46 A20 -0.00404 0.00066 -0.00056 0.31565 47 A21 0.00010 0.01107 0.00854 0.31665 48 A22 0.01158 -0.01184 -0.00577 0.32409 49 A23 -0.00569 0.01002 -0.00020 0.32668 50 A24 0.02879 -0.02336 0.00173 0.32786 51 A25 -0.02047 0.01353 -0.00005 0.33061 52 A26 0.06331 -0.04998 -0.00268 0.33127 53 A27 0.01750 -0.03656 -0.00135 0.34071 54 A28 0.08962 -0.05223 -0.00359 0.34197 55 A29 -0.01225 0.02094 -0.00558 0.34342 56 A30 -0.04569 0.03221 -0.00496 0.36884 57 A31 -0.00259 -0.00361 0.01610 0.37814 58 A32 0.00291 -0.02769 0.00325 0.42879 59 A33 0.00802 -0.00384 -0.00433 0.44865 60 A34 -0.02502 0.02110 0.00163 0.49673 61 A35 -0.00216 0.00733 0.00453 0.56914 62 A36 0.01315 0.00762 -0.00092 0.96454 63 A37 0.00463 -0.00539 0.01126 1.01043 64 A38 -0.10713 0.08107 0.000001000.00000 65 A39 0.00437 0.00814 0.000001000.00000 66 A40 0.00044 -0.00458 0.000001000.00000 67 A41 -0.01095 0.01008 0.000001000.00000 68 A42 0.00535 -0.01111 0.000001000.00000 69 A43 -0.00265 0.00986 0.000001000.00000 70 A44 0.00452 -0.01442 0.000001000.00000 71 A45 0.06573 -0.04096 0.000001000.00000 72 A46 0.02214 -0.03670 0.000001000.00000 73 A47 0.06808 -0.03475 0.000001000.00000 74 A48 -0.00308 0.02493 0.000001000.00000 75 A49 -0.04527 0.02912 0.000001000.00000 76 A50 -0.02158 -0.00376 0.000001000.00000 77 A51 -0.01722 0.01134 0.000001000.00000 78 A52 0.02708 -0.02227 0.000001000.00000 79 A53 -0.00795 0.00894 0.000001000.00000 80 D1 -0.01507 0.01227 0.000001000.00000 81 D2 -0.19584 0.14136 0.000001000.00000 82 D3 -0.14164 0.11008 0.000001000.00000 83 D4 0.17904 -0.15741 0.000001000.00000 84 D5 -0.00172 -0.02833 0.000001000.00000 85 D6 0.05247 -0.05960 0.000001000.00000 86 D7 0.11402 -0.10104 0.000001000.00000 87 D8 -0.06675 0.02805 0.000001000.00000 88 D9 -0.01255 -0.00323 0.000001000.00000 89 D10 0.19457 -0.12359 0.000001000.00000 90 D11 0.18881 -0.10689 0.000001000.00000 91 D12 0.13742 -0.16112 0.000001000.00000 92 D13 -0.00101 0.04686 0.000001000.00000 93 D14 -0.00678 0.06356 0.000001000.00000 94 D15 -0.05817 0.00933 0.000001000.00000 95 D16 0.02202 0.01613 0.000001000.00000 96 D17 0.01626 0.03283 0.000001000.00000 97 D18 0.01348 -0.02129 0.000001000.00000 98 D19 0.01360 -0.03068 0.000001000.00000 99 D20 -0.01074 -0.00411 0.000001000.00000 100 D21 0.02425 -0.02441 0.000001000.00000 101 D22 0.02438 -0.03381 0.000001000.00000 102 D23 0.00003 -0.00723 0.000001000.00000 103 D24 0.01031 -0.02284 0.000001000.00000 104 D25 0.01044 -0.03224 0.000001000.00000 105 D26 -0.01391 -0.00566 0.000001000.00000 106 D27 0.00395 0.00183 0.000001000.00000 107 D28 0.00480 0.03112 0.000001000.00000 108 D29 -0.17384 0.14125 0.000001000.00000 109 D30 -0.17299 0.17054 0.000001000.00000 110 D31 -0.02056 0.02175 0.000001000.00000 111 D32 -0.01971 0.05104 0.000001000.00000 112 D33 0.02937 -0.02427 0.000001000.00000 113 D34 0.01069 -0.03154 0.000001000.00000 114 D35 0.00882 -0.00904 0.000001000.00000 115 D36 0.04433 -0.04457 0.000001000.00000 116 D37 0.02565 -0.05184 0.000001000.00000 117 D38 0.02378 -0.02934 0.000001000.00000 118 D39 0.04139 -0.02071 0.000001000.00000 119 D40 0.02271 -0.02798 0.000001000.00000 120 D41 0.02084 -0.00548 0.000001000.00000 121 D42 0.00301 -0.04438 0.000001000.00000 122 D43 0.00743 -0.05715 0.000001000.00000 123 D44 -0.02010 0.00065 0.000001000.00000 124 D45 0.08438 -0.02314 0.000001000.00000 125 D46 0.07302 -0.00068 0.000001000.00000 126 D47 0.07486 -0.01817 0.000001000.00000 127 D48 -0.00384 0.02611 0.000001000.00000 128 D49 -0.00453 0.00317 0.000001000.00000 129 D50 -0.04862 0.04742 0.000001000.00000 130 D51 0.00904 -0.02351 0.000001000.00000 131 D52 -0.18432 0.13352 0.000001000.00000 132 D53 -0.02707 0.04664 0.000001000.00000 133 D54 0.03059 -0.02428 0.000001000.00000 134 D55 -0.16277 0.13274 0.000001000.00000 135 D56 0.00087 -0.02730 0.000001000.00000 136 D57 -0.01450 -0.01124 0.000001000.00000 137 D58 -0.01740 -0.02962 0.000001000.00000 138 D59 -0.03276 -0.01357 0.000001000.00000 139 D60 0.07699 -0.02251 0.000001000.00000 140 D61 0.08049 -0.02989 0.000001000.00000 141 D62 0.07702 -0.02681 0.000001000.00000 142 D63 0.19448 -0.10509 0.000001000.00000 143 D64 0.19798 -0.11247 0.000001000.00000 144 D65 0.19452 -0.10939 0.000001000.00000 145 D66 0.00890 0.04901 0.000001000.00000 146 D67 0.01240 0.04163 0.000001000.00000 147 D68 0.00893 0.04471 0.000001000.00000 148 D69 -0.00815 -0.05589 0.000001000.00000 149 D70 -0.01787 -0.04181 0.000001000.00000 150 D71 -0.02865 -0.04326 0.000001000.00000 151 D72 -0.06302 0.02111 0.000001000.00000 152 D73 -0.05374 0.00968 0.000001000.00000 153 D74 -0.05494 -0.00523 0.000001000.00000 154 D75 -0.05822 0.03554 0.000001000.00000 155 D76 -0.04894 0.02411 0.000001000.00000 156 D77 -0.05014 0.00920 0.000001000.00000 157 D78 -0.06529 0.02569 0.000001000.00000 158 D79 -0.05601 0.01426 0.000001000.00000 159 D80 -0.05721 -0.00065 0.000001000.00000 160 D81 -0.00208 0.04411 0.000001000.00000 161 D82 0.05626 -0.01270 0.000001000.00000 162 D83 -0.11072 0.10264 0.000001000.00000 163 D84 0.00211 0.01876 0.000001000.00000 164 D85 0.06045 -0.03804 0.000001000.00000 165 D86 -0.10653 0.07730 0.000001000.00000 166 D87 -0.00533 0.03470 0.000001000.00000 167 D88 0.05301 -0.02210 0.000001000.00000 168 D89 -0.11398 0.09324 0.000001000.00000 169 D90 0.04829 -0.02844 0.000001000.00000 170 D91 0.06657 -0.04713 0.000001000.00000 171 D92 0.15566 -0.09059 0.000001000.00000 172 D93 0.17394 -0.10927 0.000001000.00000 173 D94 -0.01523 0.03822 0.000001000.00000 174 D95 0.00305 0.01954 0.000001000.00000 RFO step: Lambda0=2.772451247D-05 Lambda=-5.25440020D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.06346247 RMS(Int)= 0.00284319 Iteration 2 RMS(Cart)= 0.00289340 RMS(Int)= 0.00095061 Iteration 3 RMS(Cart)= 0.00000719 RMS(Int)= 0.00095058 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06607 -0.00144 0.00000 -0.00411 -0.00411 2.06196 R2 2.65233 0.01038 0.00000 0.01634 0.01594 2.66827 R3 2.82198 -0.00731 0.00000 -0.02439 -0.02490 2.79709 R4 4.12497 -0.00195 0.00000 -0.04348 -0.04275 4.08223 R5 2.07128 -0.00146 0.00000 -0.00654 -0.00654 2.06474 R6 2.84422 -0.00873 0.00000 -0.03511 -0.03589 2.80833 R7 4.03385 0.00118 0.00000 0.03605 0.03535 4.06921 R8 2.66536 0.00107 0.00000 -0.00024 -0.00024 2.66512 R9 2.30116 0.00841 0.00000 0.00779 0.00779 2.30896 R10 4.61524 0.00289 0.00000 0.23092 0.23065 4.84589 R11 2.65729 0.00382 0.00000 0.00672 0.00550 2.66279 R12 2.30286 0.00637 0.00000 0.00494 0.00494 2.30780 R13 2.07933 -0.00053 0.00000 -0.00208 -0.00208 2.07725 R14 2.62737 0.00501 0.00000 0.01533 0.01545 2.64282 R15 2.63868 -0.00097 0.00000 -0.00386 -0.00329 2.63539 R16 2.08125 0.00074 0.00000 0.00183 0.00183 2.08308 R17 2.82040 -0.00354 0.00000 -0.00639 -0.00688 2.81352 R18 2.12462 -0.00006 0.00000 -0.00121 0.00036 2.12497 R19 2.13289 0.00024 0.00000 0.00048 0.00048 2.13337 R20 2.85697 0.00717 0.00000 0.01828 0.01892 2.87589 R21 2.11998 0.00153 0.00000 0.00557 0.00557 2.12555 R22 2.12500 0.00135 0.00000 0.00429 0.00429 2.12928 R23 2.81335 0.00262 0.00000 0.00974 0.01059 2.82395 R24 2.08661 -0.00156 0.00000 -0.00332 -0.00332 2.08329 R25 2.65504 -0.00772 0.00000 -0.02001 -0.01960 2.63544 R26 2.08089 -0.00162 0.00000 -0.00389 -0.00389 2.07700 A1 2.19649 -0.00078 0.00000 -0.00667 -0.00674 2.18975 A2 2.12507 -0.00155 0.00000 -0.00991 -0.00887 2.11620 A3 1.61517 0.00018 0.00000 -0.01450 -0.01388 1.60129 A4 1.87035 0.00227 0.00000 0.00966 0.00886 1.87921 A5 1.86459 -0.00033 0.00000 0.01465 0.01384 1.87843 A6 1.63582 0.00016 0.00000 0.01767 0.01701 1.65283 A7 2.17890 0.00080 0.00000 0.01806 0.01818 2.19708 A8 1.85056 0.00136 0.00000 0.00946 0.00999 1.86055 A9 1.87314 -0.00153 0.00000 -0.00714 -0.00865 1.86450 A10 2.09321 -0.00217 0.00000 -0.01168 -0.01246 2.08075 A11 1.55739 0.00026 0.00000 -0.00226 -0.00106 1.55633 A12 1.83693 0.00113 0.00000 -0.01946 -0.01990 1.81703 A13 1.91767 -0.00572 0.00000 -0.02419 -0.02430 1.89338 A14 2.35761 -0.00011 0.00000 -0.00052 -0.00057 2.35704 A15 1.63050 0.00014 0.00000 0.01025 0.00723 1.63773 A16 2.00713 0.00587 0.00000 0.02507 0.02517 2.03230 A17 1.37143 0.00092 0.00000 0.07510 0.07646 1.44789 A18 1.63019 0.00002 0.00000 -0.05779 -0.05616 1.57403 A19 1.92194 -0.00525 0.00000 -0.02048 -0.02136 1.90058 A20 2.35362 -0.00101 0.00000 -0.00185 -0.00148 2.35214 A21 2.00760 0.00626 0.00000 0.02220 0.02255 2.03015 A22 1.86257 0.00737 0.00000 0.02861 0.02844 1.89101 A23 2.11070 -0.00015 0.00000 0.00065 0.00101 2.11172 A24 2.10431 -0.00022 0.00000 -0.00048 -0.00013 2.10417 A25 2.05746 0.00033 0.00000 -0.00158 -0.00232 2.05514 A26 1.57801 -0.00094 0.00000 0.00432 0.00466 1.58267 A27 1.71000 -0.00102 0.00000 -0.02216 -0.02111 1.68888 A28 1.73842 0.00271 0.00000 0.05548 0.05465 1.79307 A29 2.11013 0.00151 0.00000 0.01056 0.01070 2.12084 A30 2.09354 -0.00147 0.00000 -0.01970 -0.02038 2.07316 A31 2.02431 -0.00028 0.00000 -0.00389 -0.00410 2.02022 A32 1.95269 -0.00206 0.00000 -0.00702 -0.00820 1.94449 A33 1.85094 0.00089 0.00000 -0.00326 -0.00166 1.84928 A34 1.99707 -0.00056 0.00000 -0.00609 -0.00904 1.98803 A35 1.84415 0.00104 0.00000 0.00748 0.00646 1.85060 A36 1.91593 0.00100 0.00000 0.00771 0.01128 1.92721 A37 1.89468 -0.00013 0.00000 0.00216 0.00209 1.89677 A38 1.81783 -0.00001 0.00000 -0.07288 -0.07412 1.74371 A39 1.92252 0.00031 0.00000 -0.00112 -0.00012 1.92240 A40 1.91418 0.00007 0.00000 -0.00434 -0.00406 1.91013 A41 1.97505 -0.00097 0.00000 -0.00096 -0.00311 1.97193 A42 1.84856 -0.00060 0.00000 -0.00644 -0.00680 1.84176 A43 1.91929 0.00053 0.00000 0.00600 0.00636 1.92565 A44 1.87947 0.00070 0.00000 0.00659 0.00755 1.88702 A45 1.68244 0.00123 0.00000 0.01486 0.01377 1.69622 A46 1.74833 -0.00125 0.00000 -0.02270 -0.02278 1.72555 A47 1.67846 0.00047 0.00000 -0.01671 -0.01633 1.66213 A48 2.01275 0.00102 0.00000 0.01439 0.01509 2.02784 A49 2.08375 -0.00007 0.00000 0.00852 0.00808 2.09183 A50 2.09722 -0.00114 0.00000 -0.01154 -0.01200 2.08522 A51 2.06706 0.00186 0.00000 0.00109 0.00050 2.06756 A52 2.09575 0.00013 0.00000 0.00455 0.00464 2.10039 A53 2.11254 -0.00204 0.00000 -0.00934 -0.00928 2.10326 D1 0.15823 -0.00016 0.00000 -0.06167 -0.06185 0.09639 D2 2.71270 -0.00091 0.00000 -0.04059 -0.04013 2.67258 D3 -1.61394 0.00032 0.00000 -0.06151 -0.06199 -1.67593 D4 -2.53872 0.00025 0.00000 -0.04395 -0.04502 -2.58374 D5 0.01575 -0.00050 0.00000 -0.02288 -0.02330 -0.00755 D6 1.97230 0.00073 0.00000 -0.04380 -0.04516 1.92714 D7 2.00843 -0.00061 0.00000 -0.07228 -0.07242 1.93601 D8 -1.72028 -0.00136 0.00000 -0.05121 -0.05070 -1.77099 D9 0.23626 -0.00013 0.00000 -0.07213 -0.07257 0.16370 D10 -2.70083 0.00047 0.00000 0.00850 0.00773 -2.69311 D11 0.48661 -0.00075 0.00000 -0.00289 -0.00256 0.48405 D12 2.20207 -0.00061 0.00000 -0.07523 -0.07543 2.12664 D13 0.01826 0.00025 0.00000 -0.00762 -0.00786 0.01040 D14 -3.07748 -0.00097 0.00000 -0.01901 -0.01815 -3.09563 D15 -1.36203 -0.00083 0.00000 -0.09135 -0.09102 -1.45304 D16 1.91883 0.00036 0.00000 0.01577 0.01467 1.93350 D17 -1.17691 -0.00087 0.00000 0.00438 0.00438 -1.17253 D18 1.00683 0.00176 0.00000 0.05007 0.05039 1.05721 D19 -1.11036 0.00048 0.00000 0.04071 0.04073 -1.06963 D20 3.11001 0.00037 0.00000 0.03684 0.03740 -3.13577 D21 -1.24027 0.00264 0.00000 0.05907 0.05956 -1.18071 D22 2.92573 0.00136 0.00000 0.04971 0.04990 2.97563 D23 0.86291 0.00125 0.00000 0.04584 0.04657 0.90948 D24 3.13723 0.00024 0.00000 0.04022 0.04146 -3.10450 D25 1.02004 -0.00104 0.00000 0.03086 0.03180 1.05185 D26 -1.04277 -0.00115 0.00000 0.02699 0.02847 -1.01430 D27 -0.04551 0.00081 0.00000 0.04783 0.04777 0.00226 D28 3.10484 0.00026 0.00000 0.06887 0.06805 -3.11030 D29 2.54379 0.00123 0.00000 0.07924 0.07952 2.62331 D30 -0.58904 0.00068 0.00000 0.10028 0.09979 -0.48925 D31 -2.02720 0.00146 0.00000 0.06026 0.06192 -1.96528 D32 1.12315 0.00091 0.00000 0.08130 0.08220 1.20535 D33 -1.29026 0.00085 0.00000 0.06435 0.06496 -1.22530 D34 2.94709 -0.00026 0.00000 0.05049 0.05089 2.99798 D35 0.81435 0.00110 0.00000 0.07268 0.07258 0.88693 D36 2.78569 0.00022 0.00000 0.04742 0.04779 2.83349 D37 0.73986 -0.00089 0.00000 0.03357 0.03373 0.77359 D38 -1.39288 0.00047 0.00000 0.05576 0.05542 -1.33746 D39 0.67556 0.00224 0.00000 0.06321 0.06384 0.73940 D40 -1.37028 0.00114 0.00000 0.04936 0.04978 -1.32051 D41 2.78017 0.00250 0.00000 0.07155 0.07146 2.85163 D42 -0.04629 0.00006 0.00000 0.03658 0.03736 -0.00893 D43 3.05959 0.00091 0.00000 0.04501 0.04502 3.10461 D44 1.51619 0.00172 0.00000 0.07992 0.07544 1.59164 D45 -0.16412 -0.00040 0.00000 0.11727 0.11676 -0.04736 D46 -2.07692 0.00547 0.00000 0.14456 0.14162 -1.93530 D47 2.20213 -0.00050 0.00000 0.10980 0.11012 2.31225 D48 0.05638 -0.00037 0.00000 -0.05120 -0.05212 0.00426 D49 -3.09207 0.00003 0.00000 -0.06774 -0.06826 3.12285 D50 -1.80347 0.00162 0.00000 0.04076 0.03978 -1.76369 D51 -0.06588 0.00001 0.00000 0.01859 0.01899 -0.04689 D52 2.71091 -0.00079 0.00000 -0.02376 -0.02323 2.68768 D53 1.18221 0.00134 0.00000 0.03047 0.02971 1.21192 D54 2.91980 -0.00026 0.00000 0.00831 0.00891 2.92872 D55 -0.58659 -0.00107 0.00000 -0.03404 -0.03330 -0.61989 D56 3.00757 -0.00029 0.00000 -0.04242 -0.04257 2.96500 D57 -0.00130 0.00029 0.00000 -0.01055 -0.01051 -0.01181 D58 0.02129 -0.00002 0.00000 -0.03228 -0.03265 -0.01136 D59 -2.98758 0.00056 0.00000 -0.00041 -0.00059 -2.98817 D60 1.04104 -0.00121 0.00000 0.08113 0.08335 1.12439 D61 3.04337 -0.00050 0.00000 0.08463 0.08597 3.12933 D62 -1.15192 -0.00038 0.00000 0.08150 0.08217 -1.06975 D63 2.71798 -0.00104 0.00000 0.11481 0.11570 2.83368 D64 -1.56288 -0.00032 0.00000 0.11830 0.11832 -1.44456 D65 0.52502 -0.00020 0.00000 0.11517 0.11452 0.63954 D66 -0.77111 -0.00143 0.00000 0.07761 0.07914 -0.69198 D67 1.23121 -0.00071 0.00000 0.08111 0.08175 1.31297 D68 -2.96407 -0.00059 0.00000 0.07798 0.07795 -2.88612 D69 -0.63118 0.00156 0.00000 -0.06888 -0.06578 -0.69696 D70 -2.63767 0.00092 0.00000 -0.06583 -0.06342 -2.70109 D71 1.60567 0.00002 0.00000 -0.07627 -0.07520 1.53047 D72 2.21371 -0.00009 0.00000 -0.12262 -0.12298 2.09073 D73 -2.04151 -0.00060 0.00000 -0.13361 -0.13363 -2.17514 D74 0.05738 -0.00031 0.00000 -0.12891 -0.12893 -0.07156 D75 0.00164 0.00230 0.00000 -0.11478 -0.11415 -0.11251 D76 2.02960 0.00179 0.00000 -0.12577 -0.12480 1.90481 D77 -2.15470 0.00208 0.00000 -0.12107 -0.12010 -2.27480 D78 -2.00625 0.00060 0.00000 -0.12903 -0.12923 -2.13548 D79 0.02172 0.00009 0.00000 -0.14003 -0.13988 -0.11816 D80 2.12061 0.00038 0.00000 -0.13533 -0.13519 1.98542 D81 1.15814 0.00026 0.00000 0.06007 0.06051 1.21865 D82 2.98125 -0.00027 0.00000 0.04550 0.04554 3.02679 D83 -0.60102 -0.00100 0.00000 0.06888 0.06955 -0.53147 D84 -0.99996 0.00016 0.00000 0.05769 0.05812 -0.94185 D85 0.82315 -0.00038 0.00000 0.04312 0.04315 0.86630 D86 -2.75912 -0.00110 0.00000 0.06650 0.06716 -2.69196 D87 -3.00649 0.00022 0.00000 0.05858 0.05866 -2.94783 D88 -1.18337 -0.00032 0.00000 0.04400 0.04369 -1.13968 D89 1.51754 -0.00105 0.00000 0.06739 0.06770 1.58524 D90 -1.17355 -0.00073 0.00000 0.00713 0.00767 -1.16588 D91 1.83398 -0.00114 0.00000 -0.02395 -0.02334 1.81065 D92 0.58789 0.00098 0.00000 0.01642 0.01573 0.60362 D93 -2.68776 0.00057 0.00000 -0.01466 -0.01528 -2.70303 D94 -3.01593 0.00077 0.00000 0.04785 0.04763 -2.96830 D95 -0.00839 0.00037 0.00000 0.01677 0.01663 0.00823 Item Value Threshold Converged? Maximum Force 0.010379 0.000450 NO RMS Force 0.002289 0.000300 NO Maximum Displacement 0.308317 0.001800 NO RMS Displacement 0.064387 0.001200 NO Predicted change in Energy=-3.343718D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111981 -0.703881 2.754803 2 1 0 -1.026136 -1.276598 2.918843 3 6 0 -0.019925 0.704995 2.737548 4 1 0 -0.828587 1.402497 2.968548 5 6 0 1.209718 -1.235616 3.156331 6 6 0 1.368968 1.044744 3.142585 7 8 0 2.077068 -0.148242 3.389397 8 8 0 1.982455 2.085437 3.321496 9 8 0 1.688618 -2.351799 3.289376 10 6 0 -1.203937 -0.813907 0.411800 11 1 0 -2.116555 -1.424026 0.355190 12 6 0 0.032523 -1.393895 0.712855 13 1 0 0.124118 -2.467640 0.944789 14 6 0 1.273327 -0.728612 0.228626 15 1 0 2.179054 -1.093113 0.786543 16 1 0 1.409148 -1.065422 -0.840296 17 6 0 1.208946 0.791634 0.256135 18 1 0 2.014434 1.201418 0.925780 19 1 0 1.436335 1.195298 -0.770974 20 6 0 -0.128213 1.311558 0.674252 21 1 0 -0.202085 2.401641 0.821253 22 6 0 -1.279119 0.578423 0.386375 23 1 0 -2.252918 1.080375 0.298143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091143 0.000000 3 C 1.411986 2.229807 0.000000 4 H 2.235182 2.686828 1.092613 0.000000 5 C 1.480154 2.248805 2.335246 3.339100 0.000000 6 C 2.324064 3.342935 1.486106 2.233277 2.285955 7 O 2.345928 3.335339 2.355908 3.320352 1.410319 8 O 3.533850 4.529573 2.501228 2.914264 3.413766 9 O 2.498711 2.943339 3.545085 4.531444 1.221847 10 C 2.587303 2.555574 3.019611 3.404452 3.679133 11 H 3.208593 2.789814 3.821546 4.059277 4.352698 12 C 2.160221 2.449673 2.916757 3.694519 2.716876 13 H 2.538255 2.576538 3.646964 4.470034 2.754510 14 C 2.881191 3.581213 3.165821 4.057936 2.971962 15 H 3.045389 3.854039 3.446030 4.476061 2.564335 16 H 3.920368 4.484008 4.239999 5.060175 4.005217 17 C 3.197617 4.045144 2.770386 3.447010 3.538485 18 H 3.390742 4.399765 2.769035 3.506580 3.400303 19 H 4.293631 5.078266 3.830250 4.376851 4.624329 20 C 2.896714 3.541611 2.153331 2.400540 3.799852 21 H 3.659371 4.313743 2.565925 2.449830 4.547023 22 C 2.935297 3.149364 2.670131 2.747670 4.142186 23 H 3.715153 3.732075 3.328342 3.043607 5.052020 6 7 8 9 10 6 C 0.000000 7 O 1.409090 0.000000 8 O 1.221236 2.236712 0.000000 9 O 3.414707 2.239768 4.447070 0.000000 10 C 4.187077 4.480423 5.198617 4.360325 0.000000 11 H 5.100320 5.331089 6.157693 4.893828 1.099236 12 C 3.692781 3.591058 4.765815 3.209158 1.398518 13 H 4.326291 3.894834 5.461928 2.821022 2.186924 14 C 3.412491 3.312598 4.241176 3.489326 2.485492 15 H 3.282926 2.770927 4.070359 2.844116 3.415117 16 H 4.507522 4.379229 5.251391 4.334405 2.908474 17 C 2.901941 3.384425 3.415945 4.394520 2.902413 18 H 2.314173 2.809789 2.553814 4.279964 3.831922 19 H 3.917033 4.418634 4.223613 5.397406 3.522343 20 C 2.899209 3.790290 3.472997 4.853858 2.396595 21 H 3.114155 4.276892 3.335178 5.679928 3.392803 22 C 3.850521 4.561817 4.639384 5.081445 1.394591 23 H 4.605451 5.460232 5.299924 6.021877 2.168313 11 12 13 14 15 11 H 0.000000 12 C 2.178845 0.000000 13 H 2.541136 1.102321 0.000000 14 C 3.462791 1.488851 2.204040 0.000000 15 H 4.329876 2.168755 2.477323 1.124488 0.000000 16 H 3.740102 2.101254 2.608457 1.128930 1.800036 17 C 3.997239 2.523708 3.503421 1.521857 2.185112 18 H 4.927839 3.272455 4.127425 2.181806 2.304639 19 H 4.555450 3.297932 4.252396 2.174213 2.866063 20 C 3.396869 2.710499 3.797262 2.514993 3.334447 21 H 4.303270 3.804324 4.881758 3.510916 4.228988 22 C 2.170731 2.391032 3.399912 2.871970 3.861753 23 H 2.508759 3.393705 4.319358 3.963795 4.960339 16 17 18 19 20 16 H 0.000000 17 C 2.165849 0.000000 18 H 2.936658 1.124792 0.000000 19 H 2.261947 1.126767 1.792543 0.000000 20 C 3.210509 1.494369 2.160170 2.133074 0.000000 21 H 4.168614 2.214157 2.522780 2.583577 1.102428 22 C 3.381380 2.500578 3.395081 3.015573 1.394612 23 H 4.394452 3.474138 4.314959 3.842760 2.170086 21 22 23 21 H 0.000000 22 C 2.161768 0.000000 23 H 2.495055 1.099101 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 -0.280610 -0.700160 -1.100315 2 1 0 0.117989 -1.326941 -1.899602 3 6 0 -0.297828 0.711718 -1.097725 4 1 0 0.005404 1.357404 -1.925339 5 6 0 -1.394447 -1.164652 -0.243303 6 6 0 -1.439813 1.120849 -0.239244 7 8 0 -2.077116 -0.035123 0.253816 8 8 0 -1.929524 2.190570 0.088321 9 8 0 -1.803257 -2.254529 0.128115 10 6 0 2.252499 -0.822562 -0.587950 11 1 0 2.827510 -1.481962 -1.253438 12 6 0 1.269273 -1.337929 0.262648 13 1 0 1.010349 -2.409408 0.261534 14 6 0 0.937336 -0.593574 1.508614 15 1 0 -0.053978 -0.917925 1.928812 16 1 0 1.713505 -0.899678 2.269104 17 6 0 0.978327 0.919691 1.352421 18 1 0 -0.031044 1.360209 1.581051 19 1 0 1.678886 1.357013 2.118952 20 6 0 1.440118 1.354330 -0.000715 21 1 0 1.383248 2.435172 -0.210220 22 6 0 2.340448 0.563521 -0.714136 23 1 0 2.995500 1.011374 -1.474635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2187728 0.8894741 0.6792169 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 471.0969947884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999528 -0.023855 -0.009198 -0.017029 Ang= -3.52 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) = -0.487180997656E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002574086 -0.002942107 -0.004795770 2 1 -0.000572138 -0.000907996 0.001154644 3 6 -0.004526231 0.002434933 -0.002066376 4 1 -0.001374699 -0.000150570 -0.000363989 5 6 0.004499147 0.000000650 0.000176205 6 6 0.000886641 0.000880086 0.003170977 7 8 0.004519435 -0.000973490 0.000442138 8 8 0.000179826 -0.001655623 -0.000424554 9 8 -0.000598930 0.002722116 0.001211296 10 6 0.000060945 0.000777934 -0.000748982 11 1 0.000152918 -0.000225445 0.000008068 12 6 -0.001639972 0.001666616 0.003866095 13 1 -0.001225147 -0.000345243 -0.001046695 14 6 0.001763490 -0.000304267 -0.003890790 15 1 -0.002247813 0.000655207 0.001865678 16 1 0.001027036 0.000143559 0.000475890 17 6 -0.001889939 0.001234596 0.000241898 18 1 -0.000146320 0.000042996 -0.001155199 19 1 -0.001307187 -0.000798748 0.000299015 20 6 0.006912186 0.000271541 0.001648000 21 1 0.001346463 -0.000128230 0.000746318 22 6 -0.002797371 -0.002536656 -0.000754634 23 1 -0.000448252 0.000138141 -0.000059232 ------------------------------------------------------------------- Cartesian Forces: Max 0.006912186 RMS 0.001974764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004534418 RMS 0.000893004 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06431 -0.00071 0.00349 0.00797 0.01138 Eigenvalues --- 0.01765 0.01901 0.01956 0.02251 0.02695 Eigenvalues --- 0.02807 0.03115 0.03486 0.03634 0.03839 Eigenvalues --- 0.03906 0.04490 0.04898 0.05157 0.05660 Eigenvalues --- 0.06436 0.06730 0.07038 0.07292 0.07860 Eigenvalues --- 0.08236 0.08747 0.09175 0.09841 0.10166 Eigenvalues --- 0.11440 0.11543 0.12765 0.14068 0.15683 Eigenvalues --- 0.15890 0.17763 0.18827 0.20096 0.25035 Eigenvalues --- 0.26634 0.27196 0.28090 0.31335 0.31426 Eigenvalues --- 0.31571 0.31767 0.32531 0.32668 0.32797 Eigenvalues --- 0.33065 0.33199 0.34071 0.34208 0.34329 Eigenvalues --- 0.36918 0.38012 0.43009 0.44905 0.49630 Eigenvalues --- 0.56972 0.96455 1.011031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 D30 D4 D12 1 0.54351 0.49232 0.16323 -0.15399 -0.15043 D2 D52 D29 D55 R2 1 0.14481 0.13408 0.13328 0.13297 -0.13260 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01353 -0.01470 -0.00302 -0.06431 2 R2 0.06800 -0.13260 0.00137 -0.00071 3 R3 -0.00283 -0.01064 -0.00321 0.00349 4 R4 -0.28105 0.54351 0.00141 0.00797 5 R5 0.01317 -0.01205 0.00094 0.01138 6 R6 0.00500 -0.01880 0.00039 0.01765 7 R7 -0.29832 0.49232 0.00039 0.01901 8 R8 -0.00198 -0.00956 0.00011 0.01956 9 R9 0.00021 -0.00362 0.00013 0.02251 10 R10 0.29541 0.08068 -0.00060 0.02695 11 R11 -0.00595 -0.01458 -0.00007 0.02807 12 R12 0.00038 -0.00934 0.00057 0.03115 13 R13 -0.00284 0.00394 -0.00016 0.03486 14 R14 0.05651 -0.08056 -0.00023 0.03634 15 R15 -0.03430 0.09821 -0.00026 0.03839 16 R16 0.00754 -0.00242 -0.00079 0.03906 17 R17 0.02781 -0.00786 -0.00036 0.04490 18 R18 0.01256 -0.00212 0.00027 0.04898 19 R19 -0.00326 -0.00313 0.00003 0.05157 20 R20 0.00772 -0.00555 0.00022 0.05660 21 R21 -0.00157 0.00399 -0.00028 0.06436 22 R22 -0.00328 0.00909 -0.00060 0.06730 23 R23 0.02515 0.01218 -0.00071 0.07038 24 R24 0.00752 0.00136 0.00051 0.07292 25 R25 0.06187 -0.08308 0.00089 0.07860 26 R26 -0.00281 0.00628 0.00002 0.08236 27 A1 -0.05813 0.04277 -0.00042 0.08747 28 A2 -0.02107 0.01387 0.00009 0.09175 29 A3 0.11948 -0.09169 0.00016 0.09841 30 A4 -0.01106 0.01966 0.00046 0.10166 31 A5 0.00228 -0.01388 0.00025 0.11440 32 A6 0.06639 -0.05454 0.00058 0.11543 33 A7 -0.05883 0.05050 -0.00037 0.12765 34 A8 -0.01137 0.01857 -0.00051 0.14068 35 A9 0.00903 -0.01345 -0.00018 0.15683 36 A10 -0.03346 0.00434 0.00014 0.15890 37 A11 0.11628 -0.08721 -0.00011 0.17763 38 A12 0.05158 -0.02508 0.00009 0.18827 39 A13 0.00738 -0.01595 0.00475 0.20096 40 A14 -0.00355 0.00900 0.00092 0.25035 41 A15 -0.05753 0.03445 -0.00156 0.26634 42 A16 -0.00369 0.00644 -0.00203 0.27196 43 A17 0.06783 0.01315 0.00359 0.28090 44 A18 0.00777 -0.05597 -0.00039 0.31335 45 A19 0.00544 -0.01062 -0.00069 0.31426 46 A20 -0.00380 -0.00003 -0.00038 0.31571 47 A21 -0.00157 0.01000 -0.00140 0.31767 48 A22 0.00961 -0.01217 0.00257 0.32531 49 A23 -0.00582 0.00999 -0.00001 0.32668 50 A24 0.03090 -0.02330 -0.00073 0.32797 51 A25 -0.02132 0.01347 0.00029 0.33065 52 A26 0.06936 -0.05251 0.00169 0.33199 53 A27 0.02744 -0.03469 0.00039 0.34071 54 A28 0.08067 -0.05584 0.00102 0.34208 55 A29 -0.01542 0.02244 0.00289 0.34329 56 A30 -0.05001 0.03664 -0.00154 0.36918 57 A31 -0.00458 -0.00222 -0.00445 0.38012 58 A32 0.00146 -0.03019 0.00095 0.43009 59 A33 0.01172 -0.00348 0.00248 0.44905 60 A34 -0.02855 0.02490 0.00154 0.49630 61 A35 -0.00352 0.00891 0.00246 0.56972 62 A36 0.01586 0.00444 0.00076 0.96455 63 A37 0.00456 -0.00535 -0.00241 1.01103 64 A38 -0.08921 0.08261 0.000001000.00000 65 A39 0.00550 0.00788 0.000001000.00000 66 A40 0.00001 -0.00313 0.000001000.00000 67 A41 -0.01145 0.00830 0.000001000.00000 68 A42 0.00702 -0.01086 0.000001000.00000 69 A43 -0.00416 0.00936 0.000001000.00000 70 A44 0.00437 -0.01343 0.000001000.00000 71 A45 0.06552 -0.04371 0.000001000.00000 72 A46 0.02861 -0.03525 0.000001000.00000 73 A47 0.07143 -0.03197 0.000001000.00000 74 A48 -0.00337 0.02430 0.000001000.00000 75 A49 -0.04836 0.02808 0.000001000.00000 76 A50 -0.01791 -0.00606 0.000001000.00000 77 A51 -0.01847 0.01230 0.000001000.00000 78 A52 0.02855 -0.02299 0.000001000.00000 79 A53 -0.00649 0.00852 0.000001000.00000 80 D1 -0.01053 0.01623 0.000001000.00000 81 D2 -0.20123 0.14481 0.000001000.00000 82 D3 -0.14392 0.11871 0.000001000.00000 83 D4 0.19122 -0.15399 0.000001000.00000 84 D5 0.00052 -0.02541 0.000001000.00000 85 D6 0.05783 -0.05151 0.000001000.00000 86 D7 0.12037 -0.09522 0.000001000.00000 87 D8 -0.07033 0.03336 0.000001000.00000 88 D9 -0.01302 0.00726 0.000001000.00000 89 D10 0.20296 -0.12573 0.000001000.00000 90 D11 0.19761 -0.10685 0.000001000.00000 91 D12 0.15010 -0.15043 0.000001000.00000 92 D13 -0.00050 0.04495 0.000001000.00000 93 D14 -0.00586 0.06383 0.000001000.00000 94 D15 -0.05336 0.02024 0.000001000.00000 95 D16 0.02422 0.01397 0.000001000.00000 96 D17 0.01886 0.03285 0.000001000.00000 97 D18 0.01151 -0.02282 0.000001000.00000 98 D19 0.01449 -0.03474 0.000001000.00000 99 D20 -0.01020 -0.00691 0.000001000.00000 100 D21 0.02292 -0.02607 0.000001000.00000 101 D22 0.02591 -0.03799 0.000001000.00000 102 D23 0.00121 -0.01016 0.000001000.00000 103 D24 0.00979 -0.02413 0.000001000.00000 104 D25 0.01277 -0.03605 0.000001000.00000 105 D26 -0.01193 -0.00821 0.000001000.00000 106 D27 -0.00034 -0.00244 0.000001000.00000 107 D28 -0.00342 0.02750 0.000001000.00000 108 D29 -0.18631 0.13328 0.000001000.00000 109 D30 -0.18939 0.16323 0.000001000.00000 110 D31 -0.02801 0.01595 0.000001000.00000 111 D32 -0.03109 0.04589 0.000001000.00000 112 D33 0.02949 -0.02859 0.000001000.00000 113 D34 0.01055 -0.03517 0.000001000.00000 114 D35 0.00637 -0.01428 0.000001000.00000 115 D36 0.04728 -0.04731 0.000001000.00000 116 D37 0.02834 -0.05389 0.000001000.00000 117 D38 0.02416 -0.03300 0.000001000.00000 118 D39 0.04266 -0.02402 0.000001000.00000 119 D40 0.02372 -0.03060 0.000001000.00000 120 D41 0.01954 -0.00970 0.000001000.00000 121 D42 0.00016 -0.04613 0.000001000.00000 122 D43 0.00433 -0.06086 0.000001000.00000 123 D44 -0.03926 -0.00343 0.000001000.00000 124 D45 0.07028 -0.02975 0.000001000.00000 125 D46 0.05459 -0.01034 0.000001000.00000 126 D47 0.06333 -0.02372 0.000001000.00000 127 D48 0.00002 0.03073 0.000001000.00000 128 D49 0.00239 0.00690 0.000001000.00000 129 D50 -0.06382 0.04555 0.000001000.00000 130 D51 0.01002 -0.02564 0.000001000.00000 131 D52 -0.18846 0.13408 0.000001000.00000 132 D53 -0.03543 0.04444 0.000001000.00000 133 D54 0.03841 -0.02675 0.000001000.00000 134 D55 -0.16007 0.13297 0.000001000.00000 135 D56 0.01282 -0.02501 0.000001000.00000 136 D57 -0.01106 -0.01105 0.000001000.00000 137 D58 -0.01182 -0.02720 0.000001000.00000 138 D59 -0.03569 -0.01324 0.000001000.00000 139 D60 0.06465 -0.03025 0.000001000.00000 140 D61 0.06782 -0.03667 0.000001000.00000 141 D62 0.06482 -0.03123 0.000001000.00000 142 D63 0.17860 -0.11383 0.000001000.00000 143 D64 0.18178 -0.12026 0.000001000.00000 144 D65 0.17877 -0.11482 0.000001000.00000 145 D66 -0.01039 0.04189 0.000001000.00000 146 D67 -0.00722 0.03547 0.000001000.00000 147 D68 -0.01022 0.04091 0.000001000.00000 148 D69 0.00761 -0.04892 0.000001000.00000 149 D70 -0.00501 -0.03480 0.000001000.00000 150 D71 -0.01663 -0.03583 0.000001000.00000 151 D72 -0.04536 0.02761 0.000001000.00000 152 D73 -0.03376 0.01717 0.000001000.00000 153 D74 -0.03576 0.00338 0.000001000.00000 154 D75 -0.03791 0.04505 0.000001000.00000 155 D76 -0.02632 0.03461 0.000001000.00000 156 D77 -0.02832 0.02083 0.000001000.00000 157 D78 -0.04514 0.03496 0.000001000.00000 158 D79 -0.03355 0.02452 0.000001000.00000 159 D80 -0.03554 0.01073 0.000001000.00000 160 D81 -0.01147 0.03931 0.000001000.00000 161 D82 0.05552 -0.01835 0.000001000.00000 162 D83 -0.12397 0.09689 0.000001000.00000 163 D84 -0.00716 0.01586 0.000001000.00000 164 D85 0.05983 -0.04180 0.000001000.00000 165 D86 -0.11966 0.07343 0.000001000.00000 166 D87 -0.01575 0.03135 0.000001000.00000 167 D88 0.05123 -0.02631 0.000001000.00000 168 D89 -0.12826 0.08893 0.000001000.00000 169 D90 0.04765 -0.02725 0.000001000.00000 170 D91 0.07499 -0.04431 0.000001000.00000 171 D92 0.15746 -0.09190 0.000001000.00000 172 D93 0.18480 -0.10897 0.000001000.00000 173 D94 -0.02481 0.03467 0.000001000.00000 174 D95 0.00253 0.01761 0.000001000.00000 RFO step: Lambda0=1.412770724D-04 Lambda=-3.05966403D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.885 Iteration 1 RMS(Cart)= 0.10420804 RMS(Int)= 0.00543546 Iteration 2 RMS(Cart)= 0.00658220 RMS(Int)= 0.00244756 Iteration 3 RMS(Cart)= 0.00000915 RMS(Int)= 0.00244754 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00244754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06196 0.00113 0.00000 0.00704 0.00704 2.06900 R2 2.66827 0.00135 0.00000 -0.00770 -0.01029 2.65798 R3 2.79709 0.00453 0.00000 0.03544 0.03301 2.83010 R4 4.08223 -0.00139 0.00000 0.02767 0.02235 4.10457 R5 2.06474 0.00084 0.00000 0.00149 0.00149 2.06623 R6 2.80833 0.00386 0.00000 0.01597 0.01573 2.82406 R7 4.06921 -0.00108 0.00000 0.07654 0.07687 4.14608 R8 2.66512 0.00029 0.00000 -0.00544 -0.00471 2.66041 R9 2.30896 -0.00259 0.00000 -0.00715 -0.00715 2.30181 R10 4.84589 0.00005 0.00000 -0.08557 -0.08222 4.76367 R11 2.66279 0.00075 0.00000 -0.00128 -0.00044 2.66235 R12 2.30780 -0.00138 0.00000 -0.00485 -0.00485 2.30295 R13 2.07725 0.00000 0.00000 0.00038 0.00038 2.07763 R14 2.64282 -0.00031 0.00000 -0.01241 -0.01175 2.63106 R15 2.63539 -0.00074 0.00000 0.00757 0.00944 2.64484 R16 2.08308 0.00001 0.00000 -0.00013 -0.00013 2.08296 R17 2.81352 0.00138 0.00000 0.00786 0.00749 2.82100 R18 2.12497 -0.00014 0.00000 -0.00196 0.00068 2.12566 R19 2.13337 -0.00037 0.00000 -0.00497 -0.00497 2.12840 R20 2.87589 -0.00047 0.00000 -0.00229 -0.00254 2.87335 R21 2.12555 -0.00078 0.00000 -0.00365 -0.00365 2.12190 R22 2.12928 -0.00082 0.00000 -0.00416 -0.00416 2.12512 R23 2.82395 -0.00300 0.00000 -0.02204 -0.02155 2.80240 R24 2.08329 -0.00012 0.00000 -0.00044 -0.00044 2.08285 R25 2.63544 0.00392 0.00000 0.00865 0.00975 2.64519 R26 2.07700 0.00046 0.00000 0.00350 0.00350 2.08050 A1 2.18975 0.00045 0.00000 0.00976 0.00887 2.19861 A2 2.11620 0.00070 0.00000 -0.00362 -0.00323 2.11298 A3 1.60129 -0.00030 0.00000 -0.05467 -0.05024 1.55105 A4 1.87921 -0.00139 0.00000 -0.02301 -0.02162 1.85760 A5 1.87843 -0.00006 0.00000 0.01711 0.01162 1.89005 A6 1.65283 0.00108 0.00000 0.08547 0.08300 1.73583 A7 2.19708 0.00018 0.00000 0.01310 0.01193 2.20900 A8 1.86055 -0.00080 0.00000 0.00519 0.00541 1.86596 A9 1.86450 -0.00002 0.00000 0.00153 -0.00745 1.85705 A10 2.08075 0.00044 0.00000 0.02404 0.02262 2.10337 A11 1.55633 0.00027 0.00000 -0.00260 0.00298 1.55931 A12 1.81703 0.00016 0.00000 -0.07851 -0.07686 1.74018 A13 1.89338 0.00211 0.00000 0.02493 0.02404 1.91741 A14 2.35704 -0.00033 0.00000 -0.00536 -0.00696 2.35008 A15 1.63773 -0.00138 0.00000 -0.01142 -0.01963 1.61810 A16 2.03230 -0.00177 0.00000 -0.01864 -0.01661 2.01569 A17 1.44789 0.00077 0.00000 0.16097 0.16193 1.60982 A18 1.57403 0.00091 0.00000 -0.08439 -0.07999 1.49404 A19 1.90058 0.00192 0.00000 0.01498 0.01353 1.91410 A20 2.35214 0.00010 0.00000 0.00174 0.00234 2.35448 A21 2.03015 -0.00200 0.00000 -0.01616 -0.01555 2.01460 A22 1.89101 -0.00184 0.00000 -0.02200 -0.02217 1.86884 A23 2.11172 -0.00016 0.00000 -0.00115 -0.00060 2.11112 A24 2.10417 0.00046 0.00000 0.00168 0.00195 2.10613 A25 2.05514 -0.00030 0.00000 -0.00178 -0.00298 2.05216 A26 1.58267 0.00039 0.00000 0.03690 0.03721 1.61988 A27 1.68888 0.00000 0.00000 0.00185 0.00424 1.69312 A28 1.79307 0.00012 0.00000 -0.02094 -0.02549 1.76758 A29 2.12084 -0.00030 0.00000 -0.01347 -0.01356 2.10728 A30 2.07316 -0.00009 0.00000 0.00156 0.00271 2.07587 A31 2.02022 0.00018 0.00000 0.00410 0.00365 2.02387 A32 1.94449 -0.00017 0.00000 -0.01962 -0.01912 1.92537 A33 1.84928 0.00024 0.00000 0.02126 0.02017 1.86946 A34 1.98803 0.00001 0.00000 -0.00775 -0.00791 1.98013 A35 1.85060 0.00030 0.00000 0.00656 0.00869 1.85929 A36 1.92721 -0.00045 0.00000 -0.00093 -0.00411 1.92310 A37 1.89677 0.00013 0.00000 0.00319 0.00489 1.90166 A38 1.74371 0.00136 0.00000 0.04994 0.04171 1.78542 A39 1.92240 -0.00014 0.00000 0.00172 0.00122 1.92361 A40 1.91013 -0.00009 0.00000 -0.00465 -0.00328 1.90684 A41 1.97193 0.00033 0.00000 0.00822 0.00686 1.97879 A42 1.84176 0.00018 0.00000 0.00738 0.00716 1.84891 A43 1.92565 -0.00021 0.00000 -0.00085 -0.00122 1.92443 A44 1.88702 -0.00009 0.00000 -0.01223 -0.01101 1.87601 A45 1.69622 0.00120 0.00000 0.03311 0.02817 1.72438 A46 1.72555 -0.00031 0.00000 -0.02912 -0.02532 1.70022 A47 1.66213 -0.00072 0.00000 -0.05335 -0.05299 1.60914 A48 2.02784 -0.00040 0.00000 -0.00613 -0.00648 2.02136 A49 2.09183 -0.00017 0.00000 0.01220 0.01282 2.10466 A50 2.08522 0.00051 0.00000 0.01509 0.01380 2.09902 A51 2.06756 -0.00022 0.00000 -0.00109 -0.00193 2.06563 A52 2.10039 0.00000 0.00000 -0.00250 -0.00242 2.09797 A53 2.10326 0.00023 0.00000 0.00363 0.00416 2.10742 D1 0.09639 -0.00040 0.00000 -0.14205 -0.14188 -0.04550 D2 2.67258 -0.00063 0.00000 -0.05994 -0.05800 2.61457 D3 -1.67593 -0.00081 0.00000 -0.14584 -0.14522 -1.82114 D4 -2.58374 0.00003 0.00000 -0.10249 -0.10587 -2.68961 D5 -0.00755 -0.00021 0.00000 -0.02039 -0.02199 -0.02954 D6 1.92714 -0.00039 0.00000 -0.10628 -0.10921 1.81793 D7 1.93601 -0.00062 0.00000 -0.19580 -0.19482 1.74118 D8 -1.77099 -0.00085 0.00000 -0.11369 -0.11094 -1.88193 D9 0.16370 -0.00103 0.00000 -0.19958 -0.19816 -0.03446 D10 -2.69311 0.00028 0.00000 0.03004 0.02882 -2.66429 D11 0.48405 -0.00001 0.00000 -0.00449 -0.00422 0.47983 D12 2.12664 -0.00015 0.00000 -0.13679 -0.13720 1.98944 D13 0.01040 -0.00017 0.00000 -0.00294 -0.00084 0.00956 D14 -3.09563 -0.00046 0.00000 -0.03747 -0.03387 -3.12951 D15 -1.45304 -0.00059 0.00000 -0.16977 -0.16685 -1.61989 D16 1.93350 -0.00012 0.00000 0.04223 0.03757 1.97107 D17 -1.17253 -0.00041 0.00000 0.00771 0.00453 -1.16800 D18 1.05721 0.00023 0.00000 0.15472 0.15567 1.21288 D19 -1.06963 0.00047 0.00000 0.16275 0.16296 -0.90667 D20 -3.13577 0.00025 0.00000 0.16320 0.16424 -2.97154 D21 -1.18071 -0.00012 0.00000 0.16258 0.16392 -1.01679 D22 2.97563 0.00013 0.00000 0.17060 0.17122 -3.13634 D23 0.90948 -0.00009 0.00000 0.17105 0.17249 1.08197 D24 -3.10450 0.00099 0.00000 0.15215 0.15175 -2.95275 D25 1.05185 0.00123 0.00000 0.16018 0.15904 1.21089 D26 -1.01430 0.00101 0.00000 0.16063 0.16032 -0.85398 D27 0.00226 0.00055 0.00000 0.03752 0.03874 0.04100 D28 -3.11030 -0.00026 0.00000 0.01168 0.00926 -3.10104 D29 2.62331 0.00027 0.00000 0.10943 0.11284 2.73615 D30 -0.48925 -0.00054 0.00000 0.08358 0.08335 -0.40590 D31 -1.96528 0.00082 0.00000 0.06739 0.07642 -1.88886 D32 1.20535 0.00001 0.00000 0.04155 0.04693 1.25228 D33 -1.22530 0.00075 0.00000 0.17159 0.17038 -1.05492 D34 2.99798 0.00094 0.00000 0.17645 0.17639 -3.10881 D35 0.88693 0.00065 0.00000 0.17935 0.17725 1.06418 D36 2.83349 0.00047 0.00000 0.15826 0.15819 2.99167 D37 0.77359 0.00066 0.00000 0.16312 0.16419 0.93778 D38 -1.33746 0.00037 0.00000 0.16602 0.16505 -1.17242 D39 0.73940 -0.00008 0.00000 0.14408 0.14258 0.88198 D40 -1.32051 0.00011 0.00000 0.14894 0.14859 -1.17192 D41 2.85163 -0.00018 0.00000 0.15184 0.14944 3.00108 D42 -0.00893 0.00052 0.00000 0.02668 0.02488 0.01595 D43 3.10461 0.00076 0.00000 0.05403 0.05095 -3.12763 D44 1.59164 -0.00093 0.00000 0.06497 0.05957 1.65120 D45 -0.04736 0.00108 0.00000 0.20552 0.20522 0.15786 D46 -1.93530 -0.00122 0.00000 0.17433 0.17311 -1.76219 D47 2.31225 0.00074 0.00000 0.19101 0.19461 2.50685 D48 0.00426 -0.00066 0.00000 -0.03965 -0.03882 -0.03457 D49 3.12285 0.00001 0.00000 -0.01896 -0.01547 3.10738 D50 -1.76369 0.00012 0.00000 0.00866 0.00586 -1.75783 D51 -0.04689 0.00033 0.00000 0.03239 0.03205 -0.01484 D52 2.68768 -0.00022 0.00000 0.01143 0.01333 2.70101 D53 1.21192 0.00012 0.00000 0.00034 -0.00462 1.20730 D54 2.92872 0.00033 0.00000 0.02408 0.02157 2.95029 D55 -0.61989 -0.00023 0.00000 0.00312 0.00285 -0.61704 D56 2.96500 0.00017 0.00000 -0.01542 -0.01681 2.94819 D57 -0.01181 0.00010 0.00000 -0.01602 -0.01594 -0.02776 D58 -0.01136 0.00023 0.00000 -0.00687 -0.00611 -0.01747 D59 -2.98817 0.00016 0.00000 -0.00747 -0.00524 -2.99342 D60 1.12439 -0.00069 0.00000 -0.01861 -0.02045 1.10394 D61 3.12933 -0.00028 0.00000 -0.00859 -0.00854 3.12079 D62 -1.06975 0.00005 0.00000 0.00511 0.00647 -1.06328 D63 2.83368 -0.00019 0.00000 0.01317 0.00925 2.84292 D64 -1.44456 0.00022 0.00000 0.02319 0.02115 -1.42341 D65 0.63954 0.00055 0.00000 0.03689 0.03616 0.67570 D66 -0.69198 -0.00082 0.00000 -0.01062 -0.01255 -0.70453 D67 1.31297 -0.00041 0.00000 -0.00060 -0.00065 1.31232 D68 -2.88612 -0.00008 0.00000 0.01310 0.01436 -2.87176 D69 -0.69696 0.00009 0.00000 -0.11082 -0.11418 -0.81113 D70 -2.70109 -0.00028 0.00000 -0.12993 -0.13327 -2.83436 D71 1.53047 -0.00038 0.00000 -0.13696 -0.14189 1.38858 D72 2.09073 0.00014 0.00000 -0.05557 -0.05598 2.03475 D73 -2.17514 0.00023 0.00000 -0.04837 -0.04855 -2.22369 D74 -0.07156 0.00027 0.00000 -0.06174 -0.06033 -0.13189 D75 -0.11251 0.00073 0.00000 -0.02227 -0.02120 -0.13371 D76 1.90481 0.00082 0.00000 -0.01507 -0.01377 1.89104 D77 -2.27480 0.00086 0.00000 -0.02844 -0.02555 -2.30035 D78 -2.13548 0.00054 0.00000 -0.03149 -0.03219 -2.16767 D79 -0.11816 0.00063 0.00000 -0.02428 -0.02476 -0.14292 D80 1.98542 0.00067 0.00000 -0.03766 -0.03655 1.94887 D81 1.21865 -0.00051 0.00000 0.02164 0.01835 1.23700 D82 3.02679 -0.00032 0.00000 0.00463 0.00279 3.02958 D83 -0.53147 -0.00035 0.00000 0.06148 0.06067 -0.47079 D84 -0.94185 -0.00041 0.00000 0.01403 0.01265 -0.92919 D85 0.86630 -0.00022 0.00000 -0.00298 -0.00291 0.86339 D86 -2.69196 -0.00025 0.00000 0.05388 0.05498 -2.63699 D87 -2.94783 -0.00047 0.00000 0.01254 0.01092 -2.93690 D88 -1.13968 -0.00028 0.00000 -0.00447 -0.00464 -1.14432 D89 1.58524 -0.00031 0.00000 0.05238 0.05325 1.63849 D90 -1.16588 -0.00050 0.00000 -0.03421 -0.02864 -1.19452 D91 1.81065 -0.00045 0.00000 -0.03421 -0.03015 1.78049 D92 0.60362 0.00044 0.00000 -0.02508 -0.02546 0.57816 D93 -2.70303 0.00049 0.00000 -0.02508 -0.02698 -2.73001 D94 -2.96830 0.00019 0.00000 0.02859 0.03019 -2.93811 D95 0.00823 0.00023 0.00000 0.02859 0.02868 0.03691 Item Value Threshold Converged? Maximum Force 0.004534 0.000450 NO RMS Force 0.000893 0.000300 NO Maximum Displacement 0.454984 0.001800 NO RMS Displacement 0.103716 0.001200 NO Predicted change in Energy=-2.849454D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051715 -0.748692 2.748357 2 1 0 -0.897499 -1.418117 2.936129 3 6 0 -0.091126 0.657191 2.765662 4 1 0 -0.973415 1.282160 2.928462 5 6 0 1.342308 -1.138200 3.132884 6 6 0 1.260407 1.124668 3.199419 7 8 0 2.108863 0.015381 3.385114 8 8 0 1.765512 2.212086 3.417470 9 8 0 1.929385 -2.197134 3.265866 10 6 0 -1.250451 -0.761901 0.399767 11 1 0 -2.195794 -1.321992 0.362545 12 6 0 -0.047358 -1.405109 0.677878 13 1 0 -0.021271 -2.488310 0.880250 14 6 0 1.225403 -0.801943 0.183148 15 1 0 2.104253 -1.239608 0.732111 16 1 0 1.338308 -1.104915 -0.895746 17 6 0 1.251926 0.715532 0.275445 18 1 0 2.058265 1.047175 0.983011 19 1 0 1.526320 1.143328 -0.727723 20 6 0 -0.051035 1.303908 0.669516 21 1 0 -0.050425 2.390247 0.855794 22 6 0 -1.248694 0.637607 0.384875 23 1 0 -2.196914 1.191906 0.309164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094869 0.000000 3 C 1.406542 2.232980 0.000000 4 H 2.237483 2.701355 1.093401 0.000000 5 C 1.497624 2.265789 2.326588 3.355966 0.000000 6 C 2.331223 3.345389 1.494430 2.255700 2.265327 7 O 2.378522 3.360761 2.373940 3.363585 1.407826 8 O 3.537829 4.527879 2.507919 2.933533 3.388880 9 O 2.508098 2.950740 3.532681 4.543741 1.218066 10 C 2.636857 2.643544 2.992544 3.263316 3.786018 11 H 3.258503 2.884119 3.757893 3.854834 4.497413 12 C 2.172046 2.413008 2.934934 3.625483 2.833632 13 H 2.552845 2.477847 3.667947 4.395247 2.959139 14 C 2.866035 3.530620 3.245258 4.088403 2.971141 15 H 2.992397 3.728280 3.543002 4.544812 2.520824 16 H 3.916445 4.447492 4.307459 5.066237 4.028769 17 C 3.155745 4.031342 2.829907 3.508805 3.407264 18 H 3.285361 4.316117 2.819541 3.609859 3.148080 19 H 4.260642 5.085244 3.880232 4.431213 4.488153 20 C 2.921428 3.641902 2.194009 2.440101 3.738111 21 H 3.665342 4.421420 2.579290 2.525019 4.424339 22 C 2.990088 3.295183 2.647356 2.638382 4.173528 23 H 3.783842 3.924492 3.279427 2.892372 5.092041 6 7 8 9 10 6 C 0.000000 7 O 1.408857 0.000000 8 O 1.218670 2.223612 0.000000 9 O 3.389147 2.222983 4.414868 0.000000 10 C 4.207327 4.560862 5.200689 4.515061 0.000000 11 H 5.096991 5.427205 6.124885 5.119789 1.099436 12 C 3.803707 3.741151 4.886304 3.351492 1.392298 13 H 4.480497 4.132830 5.632389 3.095320 2.173071 14 C 3.579238 3.420688 4.453866 3.456196 2.485635 15 H 3.519870 2.934867 4.386352 2.714286 3.404805 16 H 4.663419 4.491612 5.457914 4.342962 2.915079 17 C 2.952471 3.300696 3.517920 4.229088 2.908635 18 H 2.356915 2.614815 2.714648 3.969077 3.815827 19 H 3.936179 4.304306 4.287433 5.222059 3.551280 20 C 2.855243 3.701342 3.416999 4.787524 2.403940 21 H 2.968593 4.086560 3.145084 5.547265 3.403536 22 C 3.801903 4.545524 4.556430 5.141600 1.399588 23 H 4.506790 5.420830 5.138400 6.103607 2.172870 11 12 13 14 15 11 H 0.000000 12 C 2.173044 0.000000 13 H 2.521283 1.102252 0.000000 14 C 3.465144 1.492812 2.209973 0.000000 15 H 4.316685 2.158648 2.469626 1.124850 0.000000 16 H 3.757698 2.118130 2.629904 1.126300 1.804087 17 C 4.005729 2.519367 3.500204 1.520511 2.181187 18 H 4.908660 3.246606 4.103009 2.180063 2.300965 19 H 4.595718 3.308581 4.262560 2.168944 2.853683 20 C 3.404346 2.709032 3.798185 2.510071 3.334464 21 H 4.315857 3.799525 4.878705 3.502894 4.223006 22 C 2.176586 2.387833 3.394602 2.869521 3.858336 23 H 2.514465 3.391316 4.313184 3.962773 4.958949 16 17 18 19 20 16 H 0.000000 17 C 2.166375 0.000000 18 H 2.946108 1.122862 0.000000 19 H 2.262339 1.124566 1.794108 0.000000 20 C 3.191041 1.482965 2.147868 2.113318 0.000000 21 H 4.148810 2.199452 2.503318 2.558996 1.102194 22 C 3.371787 2.504226 3.385482 3.032216 1.399773 23 H 4.384631 3.481748 4.310634 3.865226 2.178806 21 22 23 21 H 0.000000 22 C 2.174709 0.000000 23 H 2.518380 1.100955 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 -0.259734 -0.674444 -1.124395 2 1 0 0.121997 -1.279232 -1.953401 3 6 0 -0.329093 0.729960 -1.089767 4 1 0 0.021960 1.418755 -1.862974 5 6 0 -1.366321 -1.174999 -0.248160 6 6 0 -1.498382 1.086403 -0.230097 7 8 0 -2.084135 -0.087183 0.284168 8 8 0 -2.031538 2.128812 0.107960 9 8 0 -1.758986 -2.277595 0.089157 10 6 0 2.341762 -0.564749 -0.708217 11 1 0 2.957577 -1.049942 -1.479008 12 6 0 1.447310 -1.302158 0.062939 13 1 0 1.328968 -2.386707 -0.094249 14 6 0 1.066866 -0.792257 1.413401 15 1 0 0.132268 -1.303348 1.774787 16 1 0 1.889308 -1.088899 2.123433 17 6 0 0.892011 0.717350 1.463097 18 1 0 -0.171160 0.976726 1.714511 19 1 0 1.517749 1.135838 2.298542 20 6 0 1.304975 1.398995 0.212496 21 1 0 1.093453 2.479544 0.162451 22 6 0 2.274627 0.830553 -0.621778 23 1 0 2.861013 1.457078 -1.311502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2252696 0.8728526 0.6736406 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 470.2047079725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998826 -0.041287 -0.001948 -0.025268 Ang= -5.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.495711443148E-01 A.U. after 15 cycles NFock= 14 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 0.006275731 0.001297621 0.004193331 2 1 0.002303067 0.000359464 -0.000387255 3 6 0.003957541 -0.000137121 0.003479995 4 1 0.001173780 -0.000568305 -0.000175804 5 6 -0.005146181 -0.000259802 -0.001883745 6 6 -0.003409694 0.000038478 -0.002453113 7 8 -0.006878148 -0.000272616 -0.001250996 8 8 0.000244493 0.005277697 0.000500708 9 8 0.001518630 -0.006487543 0.000395641 10 6 0.001257752 0.001949214 0.001541962 11 1 0.000024731 0.000505162 -0.000181832 12 6 0.001720460 -0.001274450 -0.004351953 13 1 0.000112315 0.000213542 -0.000060321 14 6 -0.000065578 -0.002177981 0.002411919 15 1 -0.001032338 0.000638665 0.000364392 16 1 0.000086340 -0.000555963 0.000231477 17 6 0.001674695 -0.001456411 -0.001316910 18 1 0.001247686 0.000159634 0.000151870 19 1 0.000288280 0.000053674 -0.001420431 20 6 -0.012324266 -0.001709427 -0.001239656 21 1 -0.000417906 0.000003432 0.000021489 22 6 0.006108978 0.004697673 0.000968647 23 1 0.001279632 -0.000294637 0.000460585 ------------------------------------------------------------------- Cartesian Forces: Max 0.012324266 RMS 0.002788421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009125783 RMS 0.001546921 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 18 19 22 23 24 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 --- -0.05949 -0.00265 0.00308 0.00388 0.01074 Eigenvalues --- 0.01652 0.01898 0.01944 0.02260 0.02670 Eigenvalues --- 0.02800 0.03054 0.03440 0.03552 0.03889 Eigenvalues --- 0.03967 0.04426 0.04876 0.05039 0.05673 Eigenvalues --- 0.06423 0.06761 0.07088 0.07361 0.07717 Eigenvalues --- 0.08360 0.08549 0.09188 0.09849 0.10213 Eigenvalues --- 0.11451 0.11789 0.12650 0.14000 0.15655 Eigenvalues --- 0.15877 0.17711 0.18815 0.20246 0.25063 Eigenvalues --- 0.26444 0.27238 0.28149 0.31339 0.31432 Eigenvalues --- 0.31563 0.31943 0.32601 0.32669 0.32801 Eigenvalues --- 0.33065 0.33249 0.34071 0.34225 0.34382 Eigenvalues --- 0.36898 0.38441 0.43010 0.44992 0.49585 Eigenvalues --- 0.57503 0.96456 1.013471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 D12 D4 D2 1 0.54476 0.49903 -0.15659 -0.15398 0.14518 D30 D29 D52 D55 R2 1 0.14101 0.13710 0.13427 0.13340 -0.12823 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01219 -0.01475 0.00318 -0.05949 2 R2 0.06708 -0.12823 0.00065 -0.00265 3 R3 -0.00381 -0.00998 -0.00162 0.00308 4 R4 -0.27305 0.54476 -0.00043 0.00388 5 R5 0.01251 -0.01111 0.00011 0.01074 6 R6 0.00105 -0.01184 0.00029 0.01652 7 R7 -0.29707 0.49903 -0.00004 0.01898 8 R8 -0.00116 -0.00728 0.00010 0.01944 9 R9 0.00112 -0.00168 -0.00044 0.02260 10 R10 0.31760 0.08356 0.00025 0.02670 11 R11 -0.00814 -0.00875 0.00012 0.02800 12 R12 0.00101 -0.00604 0.00017 0.03054 13 R13 -0.00278 0.00341 0.00041 0.03440 14 R14 0.05821 -0.08338 -0.00060 0.03552 15 R15 -0.03481 0.10132 0.00029 0.03889 16 R16 0.00729 -0.00304 0.00056 0.03967 17 R17 0.02225 -0.00895 0.00047 0.04426 18 R18 0.01298 -0.00310 -0.00044 0.04876 19 R19 -0.00246 -0.00513 0.00036 0.05039 20 R20 0.00934 -0.00114 0.00044 0.05673 21 R21 -0.00106 0.00334 0.00042 0.06423 22 R22 -0.00266 0.01031 0.00013 0.06761 23 R23 0.03129 0.00627 0.00030 0.07088 24 R24 0.00730 0.00166 -0.00050 0.07361 25 R25 0.05761 -0.08814 0.00016 0.07717 26 R26 -0.00311 0.00552 -0.00019 0.08360 27 A1 -0.05654 0.04192 0.00032 0.08549 28 A2 -0.02263 0.01495 -0.00053 0.09188 29 A3 0.12200 -0.09555 0.00019 0.09849 30 A4 -0.01473 0.02395 0.00021 0.10213 31 A5 0.00066 -0.00935 -0.00028 0.11451 32 A6 0.05711 -0.05181 -0.00033 0.11789 33 A7 -0.05652 0.05068 0.00111 0.12650 34 A8 -0.00568 0.01577 0.00015 0.14000 35 A9 0.00838 -0.01644 0.00035 0.15655 36 A10 -0.02804 -0.00265 0.00001 0.15877 37 A11 0.11654 -0.09086 -0.00005 0.17711 38 A12 0.05452 -0.01969 -0.00032 0.18815 39 A13 0.00746 -0.01896 -0.00665 0.20246 40 A14 -0.00315 0.00514 -0.00149 0.25063 41 A15 -0.05695 0.03077 0.00162 0.26444 42 A16 -0.00431 0.01377 0.00478 0.27238 43 A17 0.04677 0.01917 -0.00513 0.28149 44 A18 0.01885 -0.05873 0.00051 0.31339 45 A19 0.00154 -0.01223 0.00087 0.31432 46 A20 -0.00284 -0.00121 0.00073 0.31563 47 A21 0.00130 0.01344 0.00415 0.31943 48 A22 0.01159 -0.00820 -0.00385 0.32601 49 A23 -0.00643 0.01112 0.00017 0.32669 50 A24 0.02896 -0.02251 0.00088 0.32801 51 A25 -0.01857 0.01162 -0.00055 0.33065 52 A26 0.06539 -0.05398 -0.00262 0.33249 53 A27 0.02552 -0.03633 -0.00062 0.34071 54 A28 0.08171 -0.05477 -0.00191 0.34225 55 A29 -0.01615 0.02740 -0.00508 0.34382 56 A30 -0.05050 0.03681 0.00213 0.36898 57 A31 -0.00466 -0.00385 0.01042 0.38441 58 A32 -0.00332 -0.02721 -0.00023 0.43010 59 A33 0.01109 -0.00278 -0.00610 0.44992 60 A34 -0.02878 0.02497 0.00211 0.49585 61 A35 -0.00578 0.01430 -0.00282 0.57503 62 A36 0.02486 -0.00137 -0.00078 0.96456 63 A37 0.00282 -0.00821 0.00807 1.01347 64 A38 -0.10004 0.08670 0.000001000.00000 65 A39 0.00592 0.00805 0.000001000.00000 66 A40 -0.00034 -0.00520 0.000001000.00000 67 A41 -0.01182 0.00746 0.000001000.00000 68 A42 0.00576 -0.01008 0.000001000.00000 69 A43 -0.00407 0.00870 0.000001000.00000 70 A44 0.00577 -0.01085 0.000001000.00000 71 A45 0.06111 -0.04715 0.000001000.00000 72 A46 0.02813 -0.04201 0.000001000.00000 73 A47 0.07551 -0.02670 0.000001000.00000 74 A48 -0.00043 0.02643 0.000001000.00000 75 A49 -0.04598 0.02640 0.000001000.00000 76 A50 -0.01378 -0.01137 0.000001000.00000 77 A51 -0.01907 0.01391 0.000001000.00000 78 A52 0.02890 -0.02337 0.000001000.00000 79 A53 -0.00655 0.00692 0.000001000.00000 80 D1 0.00666 0.01196 0.000001000.00000 81 D2 -0.19097 0.14518 0.000001000.00000 82 D3 -0.12898 0.12281 0.000001000.00000 83 D4 0.19991 -0.15398 0.000001000.00000 84 D5 0.00229 -0.02076 0.000001000.00000 85 D6 0.06427 -0.04313 0.000001000.00000 86 D7 0.14158 -0.10208 0.000001000.00000 87 D8 -0.05604 0.03114 0.000001000.00000 88 D9 0.00594 0.00877 0.000001000.00000 89 D10 0.19385 -0.12624 0.000001000.00000 90 D11 0.19394 -0.10433 0.000001000.00000 91 D12 0.16428 -0.15659 0.000001000.00000 92 D13 0.00024 0.03893 0.000001000.00000 93 D14 0.00033 0.06085 0.000001000.00000 94 D15 -0.02933 0.00859 0.000001000.00000 95 D16 0.01865 0.01593 0.000001000.00000 96 D17 0.01874 0.03784 0.000001000.00000 97 D18 -0.01083 -0.00728 0.000001000.00000 98 D19 -0.00919 -0.02090 0.000001000.00000 99 D20 -0.03195 0.00730 0.000001000.00000 100 D21 0.00084 -0.01184 0.000001000.00000 101 D22 0.00248 -0.02546 0.000001000.00000 102 D23 -0.02028 0.00275 0.000001000.00000 103 D24 -0.00705 -0.01361 0.000001000.00000 104 D25 -0.00542 -0.02723 0.000001000.00000 105 D26 -0.02818 0.00097 0.000001000.00000 106 D27 -0.00408 -0.00368 0.000001000.00000 107 D28 -0.00441 0.00023 0.000001000.00000 108 D29 -0.19727 0.13710 0.000001000.00000 109 D30 -0.19760 0.14101 0.000001000.00000 110 D31 -0.03271 0.01716 0.000001000.00000 111 D32 -0.03304 0.02107 0.000001000.00000 112 D33 0.00762 -0.01692 0.000001000.00000 113 D34 -0.01272 -0.02337 0.000001000.00000 114 D35 -0.01536 -0.00200 0.000001000.00000 115 D36 0.02342 -0.03413 0.000001000.00000 116 D37 0.00308 -0.04058 0.000001000.00000 117 D38 0.00044 -0.01921 0.000001000.00000 118 D39 0.02471 -0.01220 0.000001000.00000 119 D40 0.00437 -0.01864 0.000001000.00000 120 D41 0.00173 0.00272 0.000001000.00000 121 D42 -0.00276 -0.04079 0.000001000.00000 122 D43 -0.00283 -0.05807 0.000001000.00000 123 D44 -0.04591 -0.00221 0.000001000.00000 124 D45 0.03857 -0.00765 0.000001000.00000 125 D46 0.03142 0.00831 0.000001000.00000 126 D47 0.03872 -0.00383 0.000001000.00000 127 D48 0.00380 0.02850 0.000001000.00000 128 D49 0.00406 0.02543 0.000001000.00000 129 D50 -0.06229 0.04642 0.000001000.00000 130 D51 0.00521 -0.02505 0.000001000.00000 131 D52 -0.18538 0.13427 0.000001000.00000 132 D53 -0.03428 0.04555 0.000001000.00000 133 D54 0.03323 -0.02593 0.000001000.00000 134 D55 -0.15736 0.13340 0.000001000.00000 135 D56 0.01085 -0.02532 0.000001000.00000 136 D57 -0.01059 -0.00885 0.000001000.00000 137 D58 -0.01334 -0.02801 0.000001000.00000 138 D59 -0.03478 -0.01154 0.000001000.00000 139 D60 0.07360 -0.03368 0.000001000.00000 140 D61 0.07122 -0.03238 0.000001000.00000 141 D62 0.06475 -0.02930 0.000001000.00000 142 D63 0.18443 -0.11907 0.000001000.00000 143 D64 0.18204 -0.11776 0.000001000.00000 144 D65 0.17557 -0.11469 0.000001000.00000 145 D66 0.00067 0.03972 0.000001000.00000 146 D67 -0.00171 0.04102 0.000001000.00000 147 D68 -0.00818 0.04410 0.000001000.00000 148 D69 0.01895 -0.05321 0.000001000.00000 149 D70 0.01075 -0.04401 0.000001000.00000 150 D71 -0.00252 -0.04172 0.000001000.00000 151 D72 -0.04291 0.02492 0.000001000.00000 152 D73 -0.03279 0.01430 0.000001000.00000 153 D74 -0.03341 0.00176 0.000001000.00000 154 D75 -0.03652 0.04335 0.000001000.00000 155 D76 -0.02639 0.03273 0.000001000.00000 156 D77 -0.02701 0.02018 0.000001000.00000 157 D78 -0.04529 0.03164 0.000001000.00000 158 D79 -0.03517 0.02103 0.000001000.00000 159 D80 -0.03578 0.00848 0.000001000.00000 160 D81 -0.01012 0.04402 0.000001000.00000 161 D82 0.05435 -0.02193 0.000001000.00000 162 D83 -0.12649 0.09855 0.000001000.00000 163 D84 -0.00604 0.02120 0.000001000.00000 164 D85 0.05843 -0.04475 0.000001000.00000 165 D86 -0.12240 0.07573 0.000001000.00000 166 D87 -0.01396 0.03465 0.000001000.00000 167 D88 0.05051 -0.03130 0.000001000.00000 168 D89 -0.13032 0.08918 0.000001000.00000 169 D90 0.04916 -0.02526 0.000001000.00000 170 D91 0.07421 -0.04480 0.000001000.00000 171 D92 0.15961 -0.09264 0.000001000.00000 172 D93 0.18465 -0.11218 0.000001000.00000 173 D94 -0.02694 0.04134 0.000001000.00000 174 D95 -0.00190 0.02179 0.000001000.00000 RFO step: Lambda0=1.691891664D-04 Lambda=-2.96826698D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06161136 RMS(Int)= 0.00315899 Iteration 2 RMS(Cart)= 0.00370313 RMS(Int)= 0.00137157 Iteration 3 RMS(Cart)= 0.00001112 RMS(Int)= 0.00137153 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06900 -0.00207 0.00000 -0.00933 -0.00933 2.05967 R2 2.65798 0.00122 0.00000 0.00594 0.00456 2.66254 R3 2.83010 -0.00646 0.00000 -0.03523 -0.03657 2.79353 R4 4.10457 0.00151 0.00000 -0.03246 -0.03317 4.07141 R5 2.06623 -0.00130 0.00000 -0.00556 -0.00556 2.06067 R6 2.82406 -0.00565 0.00000 -0.02782 -0.02758 2.79648 R7 4.14608 0.00124 0.00000 -0.01571 -0.01580 4.13028 R8 2.66041 0.00065 0.00000 0.00364 0.00374 2.66415 R9 2.30181 0.00642 0.00000 0.01154 0.01154 2.31335 R10 4.76367 -0.00010 0.00000 0.03154 0.03184 4.79551 R11 2.66235 0.00138 0.00000 0.00530 0.00582 2.66818 R12 2.30295 0.00490 0.00000 0.01029 0.01029 2.31324 R13 2.07763 -0.00027 0.00000 -0.00254 -0.00254 2.07509 R14 2.63106 0.00000 0.00000 0.00347 0.00414 2.63520 R15 2.64484 -0.00018 0.00000 -0.00966 -0.00844 2.63640 R16 2.08296 -0.00022 0.00000 -0.00270 -0.00270 2.08025 R17 2.82100 -0.00295 0.00000 -0.01986 -0.02012 2.80088 R18 2.12566 -0.00133 0.00000 -0.00479 -0.00368 2.12198 R19 2.12840 -0.00006 0.00000 -0.00348 -0.00348 2.12492 R20 2.87335 0.00102 0.00000 0.00012 -0.00018 2.87317 R21 2.12190 0.00104 0.00000 0.00118 0.00118 2.12308 R22 2.12512 0.00136 0.00000 0.00761 0.00761 2.13274 R23 2.80240 0.00468 0.00000 0.01945 0.01940 2.82180 R24 2.08285 0.00001 0.00000 0.00040 0.00040 2.08325 R25 2.64519 -0.00913 0.00000 -0.04125 -0.04075 2.60443 R26 2.08050 -0.00128 0.00000 -0.00658 -0.00658 2.07392 A1 2.19861 -0.00080 0.00000 -0.01055 -0.01060 2.18801 A2 2.11298 -0.00156 0.00000 -0.01620 -0.01515 2.09783 A3 1.55105 0.00054 0.00000 -0.02940 -0.02860 1.52245 A4 1.85760 0.00254 0.00000 0.01250 0.01098 1.86858 A5 1.89005 -0.00034 0.00000 0.01257 0.01165 1.90169 A6 1.73583 -0.00095 0.00000 0.04966 0.04919 1.78502 A7 2.20900 -0.00017 0.00000 -0.00233 -0.00253 2.20647 A8 1.86596 0.00132 0.00000 0.01455 0.01348 1.87944 A9 1.85705 -0.00024 0.00000 -0.01528 -0.01669 1.84036 A10 2.10337 -0.00095 0.00000 -0.01407 -0.01294 2.09043 A11 1.55931 -0.00025 0.00000 0.03826 0.03944 1.59875 A12 1.74018 -0.00006 0.00000 -0.02654 -0.02576 1.71442 A13 1.91741 -0.00408 0.00000 -0.02632 -0.02839 1.88902 A14 2.35008 0.00038 0.00000 -0.00117 -0.00504 2.34504 A15 1.61810 0.00107 0.00000 -0.02488 -0.02573 1.59236 A16 2.01569 0.00370 0.00000 0.02741 0.03265 2.04834 A17 1.60982 -0.00043 0.00000 0.18359 0.18331 1.79313 A18 1.49404 -0.00039 0.00000 -0.14375 -0.14230 1.35175 A19 1.91410 -0.00388 0.00000 -0.02952 -0.03317 1.88094 A20 2.35448 -0.00040 0.00000 -0.00018 0.00106 2.35554 A21 2.01460 0.00428 0.00000 0.02968 0.03079 2.04539 A22 1.86884 0.00413 0.00000 0.03377 0.02767 1.89651 A23 2.11112 0.00003 0.00000 0.00044 0.00059 2.11171 A24 2.10613 -0.00093 0.00000 -0.00702 -0.00702 2.09910 A25 2.05216 0.00093 0.00000 0.00852 0.00823 2.06039 A26 1.61988 -0.00075 0.00000 0.01813 0.01779 1.63767 A27 1.69312 -0.00019 0.00000 -0.00490 -0.00414 1.68898 A28 1.76758 0.00055 0.00000 -0.01372 -0.01494 1.75264 A29 2.10728 0.00082 0.00000 0.01267 0.01289 2.12017 A30 2.07587 -0.00047 0.00000 -0.00835 -0.00795 2.06792 A31 2.02387 -0.00017 0.00000 -0.00405 -0.00443 2.01944 A32 1.92537 -0.00046 0.00000 -0.01267 -0.01224 1.91313 A33 1.86946 0.00012 0.00000 0.00158 0.00198 1.87143 A34 1.98013 -0.00026 0.00000 -0.00831 -0.00895 1.97118 A35 1.85929 0.00011 0.00000 -0.00227 -0.00192 1.85736 A36 1.92310 0.00088 0.00000 0.02487 0.02423 1.94733 A37 1.90166 -0.00039 0.00000 -0.00356 -0.00342 1.89824 A38 1.78542 -0.00040 0.00000 -0.02065 -0.02418 1.76124 A39 1.92361 -0.00002 0.00000 -0.00087 -0.00118 1.92244 A40 1.90684 -0.00021 0.00000 -0.00789 -0.00774 1.89911 A41 1.97879 -0.00050 0.00000 0.00123 0.00152 1.98031 A42 1.84891 -0.00013 0.00000 0.00583 0.00586 1.85478 A43 1.92443 0.00044 0.00000 0.00023 -0.00010 1.92434 A44 1.87601 0.00045 0.00000 0.00174 0.00189 1.87790 A45 1.72438 -0.00072 0.00000 -0.00169 -0.00291 1.72148 A46 1.70022 -0.00012 0.00000 -0.02868 -0.02785 1.67237 A47 1.60914 0.00082 0.00000 0.00058 0.00068 1.60982 A48 2.02136 0.00069 0.00000 0.01244 0.01193 2.03329 A49 2.10466 -0.00015 0.00000 0.00042 0.00035 2.10501 A50 2.09902 -0.00056 0.00000 -0.00241 -0.00218 2.09684 A51 2.06563 0.00088 0.00000 -0.00138 -0.00189 2.06374 A52 2.09797 0.00004 0.00000 0.00603 0.00621 2.10418 A53 2.10742 -0.00092 0.00000 -0.00667 -0.00648 2.10094 D1 -0.04550 0.00005 0.00000 -0.01541 -0.01539 -0.06088 D2 2.61457 0.00030 0.00000 -0.02254 -0.02255 2.59202 D3 -1.82114 0.00065 0.00000 -0.05256 -0.05279 -1.87393 D4 -2.68961 -0.00001 0.00000 0.01686 0.01680 -2.67281 D5 -0.02954 0.00023 0.00000 0.00973 0.00964 -0.01990 D6 1.81793 0.00059 0.00000 -0.02029 -0.02060 1.79732 D7 1.74118 0.00010 0.00000 -0.04957 -0.04912 1.69206 D8 -1.88193 0.00035 0.00000 -0.05669 -0.05629 -1.93822 D9 -0.03446 0.00070 0.00000 -0.08672 -0.08653 -0.12099 D10 -2.66429 -0.00024 0.00000 0.11771 0.11663 -2.54765 D11 0.47983 -0.00040 0.00000 0.15960 0.15928 0.63911 D12 1.98944 0.00011 0.00000 -0.06702 -0.06637 1.92307 D13 0.00956 0.00000 0.00000 0.08876 0.08747 0.09703 D14 -3.12951 -0.00016 0.00000 0.13064 0.13012 -2.99939 D15 -1.61989 0.00035 0.00000 -0.09598 -0.09554 -1.71543 D16 1.97107 0.00003 0.00000 0.12542 0.12423 2.09530 D17 -1.16800 -0.00013 0.00000 0.16731 0.16687 -1.00113 D18 1.21288 0.00104 0.00000 0.07358 0.07396 1.28684 D19 -0.90667 0.00036 0.00000 0.05820 0.05826 -0.84841 D20 -2.97154 0.00046 0.00000 0.06727 0.06762 -2.90391 D21 -1.01679 0.00176 0.00000 0.09389 0.09426 -0.92254 D22 -3.13634 0.00109 0.00000 0.07851 0.07856 -3.05779 D23 1.08197 0.00118 0.00000 0.08758 0.08792 1.16989 D24 -2.95275 -0.00052 0.00000 0.05562 0.05636 -2.89638 D25 1.21089 -0.00120 0.00000 0.04024 0.04066 1.25155 D26 -0.85398 -0.00110 0.00000 0.04931 0.05002 -0.80395 D27 0.04100 -0.00063 0.00000 -0.10674 -0.10455 -0.06355 D28 -3.10104 -0.00004 0.00000 -0.16323 -0.16319 3.01896 D29 2.73615 -0.00019 0.00000 -0.11013 -0.10838 2.62777 D30 -0.40590 0.00040 0.00000 -0.16661 -0.16701 -0.57291 D31 -1.88886 -0.00074 0.00000 -0.08414 -0.08024 -1.96910 D32 1.25228 -0.00014 0.00000 -0.14063 -0.13887 1.11341 D33 -1.05492 0.00003 0.00000 0.07622 0.07567 -0.97925 D34 -3.10881 -0.00049 0.00000 0.07067 0.07048 -3.03833 D35 1.06418 -0.00005 0.00000 0.07654 0.07576 1.13994 D36 2.99167 0.00035 0.00000 0.06803 0.06770 3.05938 D37 0.93778 -0.00017 0.00000 0.06248 0.06252 1.00029 D38 -1.17242 0.00026 0.00000 0.06835 0.06780 -1.10462 D39 0.88198 0.00136 0.00000 0.07736 0.07610 0.95808 D40 -1.17192 0.00085 0.00000 0.07181 0.07092 -1.10100 D41 3.00108 0.00128 0.00000 0.07767 0.07620 3.07727 D42 0.01595 -0.00033 0.00000 -0.15389 -0.15413 -0.13818 D43 -3.12763 -0.00021 0.00000 -0.18693 -0.18850 2.96705 D44 1.65120 0.00040 0.00000 -0.11512 -0.12068 1.53052 D45 0.15786 -0.00121 0.00000 0.10891 0.10581 0.26367 D46 -1.76219 0.00285 0.00000 0.12491 0.12329 -1.63890 D47 2.50685 -0.00089 0.00000 0.11061 0.11947 2.62632 D48 -0.03457 0.00054 0.00000 0.16028 0.15979 0.12522 D49 3.10738 0.00008 0.00000 0.20459 0.20643 -2.96938 D50 -1.75783 0.00012 0.00000 -0.02137 -0.02251 -1.78035 D51 -0.01484 -0.00043 0.00000 -0.01408 -0.01416 -0.02900 D52 2.70101 0.00001 0.00000 -0.01443 -0.01396 2.68705 D53 1.20730 0.00019 0.00000 -0.00977 -0.01133 1.19597 D54 2.95029 -0.00036 0.00000 -0.00248 -0.00298 2.94731 D55 -0.61704 0.00008 0.00000 -0.00283 -0.00277 -0.61982 D56 2.94819 -0.00005 0.00000 -0.00646 -0.00703 2.94116 D57 -0.02776 0.00006 0.00000 0.00792 0.00771 -0.02005 D58 -0.01747 -0.00022 0.00000 -0.01881 -0.01892 -0.03639 D59 -2.99342 -0.00011 0.00000 -0.00444 -0.00418 -2.99760 D60 1.10394 -0.00014 0.00000 0.03469 0.03438 1.13832 D61 3.12079 -0.00018 0.00000 0.02632 0.02690 -3.13550 D62 -1.06328 -0.00075 0.00000 0.01789 0.01857 -1.04472 D63 2.84292 -0.00083 0.00000 0.04546 0.04420 2.88712 D64 -1.42341 -0.00087 0.00000 0.03709 0.03672 -1.38670 D65 0.67570 -0.00144 0.00000 0.02866 0.02839 0.70408 D66 -0.70453 -0.00016 0.00000 0.04921 0.04862 -0.65591 D67 1.31232 -0.00021 0.00000 0.04084 0.04115 1.35346 D68 -2.87176 -0.00077 0.00000 0.03241 0.03282 -2.83894 D69 -0.81113 0.00070 0.00000 -0.07858 -0.07683 -0.88797 D70 -2.83436 0.00073 0.00000 -0.07272 -0.07194 -2.90630 D71 1.38858 0.00067 0.00000 -0.08042 -0.07982 1.30876 D72 2.03475 0.00041 0.00000 -0.04504 -0.04524 1.98951 D73 -2.22369 0.00012 0.00000 -0.04306 -0.04331 -2.26700 D74 -0.13189 0.00022 0.00000 -0.04557 -0.04533 -0.17722 D75 -0.13371 0.00053 0.00000 -0.04147 -0.04115 -0.17486 D76 1.89104 0.00024 0.00000 -0.03950 -0.03922 1.85182 D77 -2.30035 0.00034 0.00000 -0.04201 -0.04123 -2.34158 D78 -2.16767 0.00013 0.00000 -0.05078 -0.05071 -2.21838 D79 -0.14292 -0.00016 0.00000 -0.04881 -0.04878 -0.19170 D80 1.94887 -0.00006 0.00000 -0.05132 -0.05079 1.89808 D81 1.23700 0.00029 0.00000 0.02729 0.02657 1.26357 D82 3.02958 -0.00005 0.00000 -0.00305 -0.00375 3.02583 D83 -0.47079 -0.00021 0.00000 0.02754 0.02748 -0.44332 D84 -0.92919 0.00034 0.00000 0.02735 0.02707 -0.90212 D85 0.86339 0.00000 0.00000 -0.00299 -0.00324 0.86014 D86 -2.63699 -0.00015 0.00000 0.02760 0.02798 -2.60901 D87 -2.93690 0.00002 0.00000 0.01935 0.01910 -2.91780 D88 -1.14432 -0.00032 0.00000 -0.01099 -0.01121 -1.15553 D89 1.63849 -0.00047 0.00000 0.01960 0.02001 1.65850 D90 -1.19452 0.00004 0.00000 0.00404 0.00515 -1.18938 D91 1.78049 0.00002 0.00000 -0.00916 -0.00831 1.77218 D92 0.57816 -0.00033 0.00000 0.00249 0.00221 0.58037 D93 -2.73001 -0.00034 0.00000 -0.01071 -0.01125 -2.74126 D94 -2.93811 -0.00023 0.00000 0.03749 0.03746 -2.90065 D95 0.03691 -0.00025 0.00000 0.02429 0.02400 0.06091 Item Value Threshold Converged? Maximum Force 0.009126 0.000450 NO RMS Force 0.001547 0.000300 NO Maximum Displacement 0.257200 0.001800 NO RMS Displacement 0.061051 0.001200 NO Predicted change in Energy=-2.016215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001865 -0.762525 2.729313 2 1 0 -0.812659 -1.464816 2.922569 3 6 0 -0.112015 0.641517 2.770446 4 1 0 -1.022963 1.214601 2.946095 5 6 0 1.383379 -1.100523 3.119376 6 6 0 1.192833 1.182043 3.212157 7 8 0 2.034435 0.087807 3.508676 8 8 0 1.675244 2.302476 3.313995 9 8 0 2.042092 -2.132314 3.129761 10 6 0 -1.255649 -0.728205 0.402338 11 1 0 -2.215869 -1.258998 0.357156 12 6 0 -0.070382 -1.410161 0.675603 13 1 0 -0.063623 -2.491767 0.880290 14 6 0 1.203423 -0.842997 0.173057 15 1 0 2.067463 -1.342532 0.687658 16 1 0 1.282041 -1.113876 -0.915452 17 6 0 1.272019 0.669982 0.306656 18 1 0 2.069730 0.957610 1.043639 19 1 0 1.584474 1.109073 -0.684957 20 6 0 -0.030983 1.293053 0.685742 21 1 0 -0.013995 2.372956 0.906707 22 6 0 -1.221649 0.666421 0.387250 23 1 0 -2.150226 1.246444 0.311325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089929 0.000000 3 C 1.408957 2.225013 0.000000 4 H 2.235769 2.687760 1.090460 0.000000 5 C 1.478274 2.234731 2.322211 3.343697 0.000000 6 C 2.332764 3.333424 1.479833 2.231950 2.292384 7 O 2.340298 3.295467 2.336414 3.306637 1.409808 8 O 3.542426 4.531595 2.499705 2.932429 3.421033 9 O 2.492879 2.939062 3.530358 4.542041 1.224174 10 C 2.643476 2.662781 2.965126 3.209258 3.805968 11 H 3.282594 2.931332 3.723188 3.774165 4.539776 12 C 2.154495 2.367027 2.932487 3.598877 2.860301 13 H 2.532385 2.405533 3.659576 4.350292 3.007138 14 C 2.827303 3.465698 3.268117 4.108557 2.963022 15 H 2.964268 3.647586 3.608959 4.603281 2.537675 16 H 3.880229 4.386495 4.314005 5.064227 4.036123 17 C 3.089356 3.968153 2.826061 3.539800 3.325430 18 H 3.176770 4.207932 2.800319 3.640073 3.002611 19 H 4.204354 5.038392 3.877692 4.471510 4.404056 20 C 2.898695 3.635967 2.185648 2.469691 3.694889 21 H 3.626745 4.407953 2.545782 2.553214 4.348979 22 C 3.002502 3.337257 2.628979 2.624436 4.168067 23 H 3.807633 3.994823 3.250771 2.865964 5.087216 6 7 8 9 10 6 C 0.000000 7 O 1.411938 0.000000 8 O 1.224116 2.252038 0.000000 9 O 3.422425 2.252238 4.453749 0.000000 10 C 4.187983 4.597812 5.123760 4.503939 0.000000 11 H 5.072372 5.459950 6.047128 5.155605 1.098091 12 C 3.840487 3.834119 4.877704 3.317671 1.394488 13 H 4.529146 4.238451 5.650782 3.102155 2.181631 14 C 3.651990 3.561367 4.470135 3.332837 2.472405 15 H 3.675807 3.163085 4.509719 2.566762 3.391442 16 H 4.724020 4.645756 5.451082 4.240123 2.885340 17 C 2.951341 3.342624 3.445536 4.051641 2.890188 18 H 2.349849 2.614232 2.668108 3.728311 3.783039 19 H 3.917424 4.339586 4.174215 5.026737 3.553041 20 C 2.809417 3.699666 3.292090 4.690843 2.380255 21 H 2.861784 4.023458 2.941689 5.428344 3.378356 22 C 3.751759 4.547547 4.431084 5.099637 1.395122 23 H 4.426626 5.392298 4.976490 6.077427 2.169744 11 12 13 14 15 11 H 0.000000 12 C 2.174253 0.000000 13 H 2.534868 1.100823 0.000000 14 C 3.449422 1.482163 2.196366 0.000000 15 H 4.296876 2.138948 2.428862 1.122904 0.000000 16 H 3.725046 2.109097 2.633265 1.124459 1.799759 17 C 3.986085 2.503029 3.479891 1.520414 2.197295 18 H 4.873496 3.212767 4.059073 2.179584 2.327527 19 H 4.597431 3.306995 4.258200 2.166094 2.850915 20 C 3.375598 2.703521 3.789957 2.519784 3.368945 21 H 4.282679 3.790589 4.865047 3.516063 4.264423 22 C 2.167167 2.391810 3.399744 2.864471 3.865798 23 H 2.506720 3.393523 4.318779 3.953712 4.963197 16 17 18 19 20 16 H 0.000000 17 C 2.162359 0.000000 18 H 2.957963 1.123484 0.000000 19 H 2.255237 1.128595 1.801793 0.000000 20 C 3.175084 1.493230 2.157222 2.126585 0.000000 21 H 4.142218 2.216757 2.522670 2.585711 1.102408 22 C 3.336908 2.494973 3.368800 3.036428 1.378206 23 H 4.342413 3.470459 4.292754 3.867743 2.152569 21 22 23 21 H 0.000000 22 C 2.154188 0.000000 23 H 2.487366 1.097472 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 -0.252306 -0.659855 -1.114912 2 1 0 0.130445 -1.239386 -1.954907 3 6 0 -0.355634 0.744680 -1.072927 4 1 0 -0.022285 1.441674 -1.842460 5 6 0 -1.340993 -1.200195 -0.273432 6 6 0 -1.523226 1.084515 -0.229633 7 8 0 -2.147789 -0.123914 0.148775 8 8 0 -1.993233 2.121698 0.219596 9 8 0 -1.634009 -2.316718 0.134146 10 6 0 2.353355 -0.414799 -0.742832 11 1 0 2.999237 -0.799988 -1.543001 12 6 0 1.508226 -1.264938 -0.030360 13 1 0 1.442343 -2.338546 -0.264535 14 6 0 1.118821 -0.882427 1.347631 15 1 0 0.248222 -1.508486 1.680831 16 1 0 1.978153 -1.148206 2.022403 17 6 0 0.826402 0.602781 1.490133 18 1 0 -0.260456 0.762332 1.725719 19 1 0 1.403570 1.004244 2.372987 20 6 0 1.218756 1.403590 0.292427 21 1 0 0.927189 2.466740 0.294511 22 6 0 2.212470 0.960201 -0.553382 23 1 0 2.758607 1.669767 -1.187966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2226519 0.8887392 0.6780570 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 471.1773610400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999664 -0.021829 -0.000313 -0.013993 Ang= -2.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.471968565773E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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 -0.009830939 0.001274314 0.000564617 2 1 -0.002497552 -0.001868905 0.000934488 3 6 -0.005995153 0.000949223 -0.001403273 4 1 -0.002058399 0.000032603 -0.001285911 5 6 0.007486466 -0.004646665 -0.000323639 6 6 0.005346047 0.002311222 -0.000522937 7 8 0.011649255 0.001286899 -0.000831029 8 8 -0.002379931 -0.009781985 0.003077641 9 8 -0.002544662 0.008762896 0.003845922 10 6 -0.002086875 -0.005501499 -0.000279512 11 1 -0.000780948 -0.000710592 0.000089909 12 6 -0.004522414 -0.001848517 -0.001030371 13 1 -0.001538883 -0.001073241 -0.000403489 14 6 0.004050244 0.001119900 -0.000317393 15 1 0.001592666 0.002372130 0.000815172 16 1 0.000663232 -0.000895712 -0.001541702 17 6 0.000308130 0.003085415 -0.002251927 18 1 0.000521726 0.000320092 -0.000737161 19 1 -0.000625532 -0.000179515 0.001604147 20 6 0.015968876 0.008170922 0.004600681 21 1 0.001936220 0.000853136 -0.001512619 22 6 -0.012144736 -0.004325909 -0.002717665 23 1 -0.002516838 0.000293789 -0.000373950 ------------------------------------------------------------------- Cartesian Forces: Max 0.015968876 RMS 0.004266255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017408798 RMS 0.002478308 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 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 --- -0.05938 -0.00015 0.00275 0.00739 0.01089 Eigenvalues --- 0.01655 0.01894 0.01950 0.02255 0.02682 Eigenvalues --- 0.02828 0.03059 0.03441 0.03546 0.03923 Eigenvalues --- 0.04033 0.04408 0.04880 0.05036 0.05690 Eigenvalues --- 0.06342 0.06750 0.07043 0.07369 0.07568 Eigenvalues --- 0.08328 0.08497 0.09183 0.09829 0.10203 Eigenvalues --- 0.11473 0.11831 0.12635 0.13943 0.15648 Eigenvalues --- 0.15877 0.17714 0.18741 0.20345 0.25040 Eigenvalues --- 0.26069 0.27388 0.28172 0.31334 0.31429 Eigenvalues --- 0.31519 0.31657 0.32652 0.32670 0.32803 Eigenvalues --- 0.33068 0.33307 0.34071 0.34228 0.34360 Eigenvalues --- 0.36804 0.38946 0.43048 0.45185 0.49645 Eigenvalues --- 0.57647 0.96457 1.015271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 D12 D4 D2 1 0.54353 0.49912 -0.15246 -0.15174 0.14681 D30 D29 D52 D55 D10 1 0.14100 0.13669 0.13468 0.13331 -0.12951 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01414 -0.01532 -0.00033 -0.05938 2 R2 0.06907 -0.12844 -0.00094 -0.00015 3 R3 0.00328 -0.01336 -0.00068 0.00275 4 R4 -0.28457 0.54353 -0.00392 0.00739 5 R5 0.01400 -0.01132 -0.00054 0.01089 6 R6 0.00548 -0.01214 0.00122 0.01655 7 R7 -0.31225 0.49912 0.00032 0.01894 8 R8 -0.00196 -0.00669 -0.00014 0.01950 9 R9 -0.00042 -0.00092 -0.00025 0.02255 10 R10 0.29537 0.08659 -0.00029 0.02682 11 R11 -0.00918 -0.00715 0.00019 0.02828 12 R12 -0.00039 -0.00519 -0.00014 0.03059 13 R13 -0.00260 0.00328 0.00027 0.03441 14 R14 0.06073 -0.08361 -0.00127 0.03546 15 R15 -0.03474 0.10081 -0.00027 0.03923 16 R16 0.00808 -0.00321 0.00021 0.04033 17 R17 0.02393 -0.00967 0.00079 0.04408 18 R18 0.01295 -0.00344 -0.00111 0.04880 19 R19 -0.00222 -0.00542 0.00151 0.05036 20 R20 0.00972 -0.00193 -0.00055 0.05690 21 R21 -0.00127 0.00330 0.00017 0.06342 22 R22 -0.00383 0.01064 0.00053 0.06750 23 R23 0.03145 0.00493 0.00113 0.07043 24 R24 0.00767 0.00158 0.00074 0.07369 25 R25 0.06464 -0.09028 0.00058 0.07568 26 R26 -0.00244 0.00515 0.00049 0.08328 27 A1 -0.05708 0.04216 0.00043 0.08497 28 A2 -0.02398 0.01727 0.00006 0.09183 29 A3 0.12728 -0.09481 0.00055 0.09829 30 A4 -0.02011 0.02621 0.00028 0.10203 31 A5 0.00012 -0.00751 0.00008 0.11473 32 A6 0.05610 -0.05548 -0.00012 0.11831 33 A7 -0.06015 0.05288 0.00154 0.12635 34 A8 -0.00605 0.01388 -0.00013 0.13943 35 A9 0.01217 -0.01742 0.00067 0.15648 36 A10 -0.02753 -0.00252 0.00037 0.15877 37 A11 0.11523 -0.09435 0.00265 0.17714 38 A12 0.05962 -0.01485 0.00187 0.18741 39 A13 0.01495 -0.02130 0.00907 0.20345 40 A14 -0.00584 0.00338 -0.00321 0.25040 41 A15 -0.05897 0.03303 0.00084 0.26069 42 A16 -0.00890 0.01708 -0.00375 0.27388 43 A17 0.01974 0.01302 0.00586 0.28172 44 A18 0.04362 -0.05590 -0.00078 0.31334 45 A19 0.00696 -0.01284 -0.00005 0.31429 46 A20 -0.00375 -0.00141 -0.00220 0.31519 47 A21 -0.00289 0.01443 0.00439 0.31657 48 A22 0.00701 -0.01109 0.00321 0.32652 49 A23 -0.00683 0.01122 -0.00124 0.32670 50 A24 0.03063 -0.02246 -0.00050 0.32803 51 A25 -0.01976 0.01135 0.00128 0.33068 52 A26 0.06568 -0.05637 -0.00300 0.33307 53 A27 0.03158 -0.03711 0.00071 0.34071 54 A28 0.08161 -0.05296 0.00115 0.34228 55 A29 -0.01978 0.02913 0.00463 0.34360 56 A30 -0.05021 0.03648 -0.00010 0.36804 57 A31 -0.00350 -0.00503 -0.01699 0.38946 58 A32 -0.00469 -0.02503 0.00140 0.43048 59 A33 0.01307 -0.00342 0.01181 0.45185 60 A34 -0.02875 0.02656 -0.00880 0.49645 61 A35 -0.00539 0.01502 0.01214 0.57647 62 A36 0.02427 -0.00540 -0.00114 0.96457 63 A37 0.00251 -0.00799 -0.01257 1.01527 64 A38 -0.09144 0.08435 0.000001000.00000 65 A39 0.00609 0.00793 0.000001000.00000 66 A40 0.00046 -0.00461 0.000001000.00000 67 A41 -0.01195 0.00681 0.000001000.00000 68 A42 0.00562 -0.01011 0.000001000.00000 69 A43 -0.00470 0.00837 0.000001000.00000 70 A44 0.00570 -0.01024 0.000001000.00000 71 A45 0.06222 -0.04922 0.000001000.00000 72 A46 0.03526 -0.04220 0.000001000.00000 73 A47 0.07741 -0.02420 0.000001000.00000 74 A48 -0.00027 0.02610 0.000001000.00000 75 A49 -0.04669 0.02578 0.000001000.00000 76 A50 -0.01102 -0.01429 0.000001000.00000 77 A51 -0.02011 0.01520 0.000001000.00000 78 A52 0.02990 -0.02369 0.000001000.00000 79 A53 -0.00536 0.00588 0.000001000.00000 80 D1 0.00985 0.01345 0.000001000.00000 81 D2 -0.19401 0.14681 0.000001000.00000 82 D3 -0.12512 0.12844 0.000001000.00000 83 D4 0.20512 -0.15174 0.000001000.00000 84 D5 0.00126 -0.01837 0.000001000.00000 85 D6 0.07015 -0.03674 0.000001000.00000 86 D7 0.15015 -0.09707 0.000001000.00000 87 D8 -0.05370 0.03630 0.000001000.00000 88 D9 0.01519 0.01793 0.000001000.00000 89 D10 0.18317 -0.12951 0.000001000.00000 90 D11 0.17714 -0.10544 0.000001000.00000 91 D12 0.18106 -0.15246 0.000001000.00000 92 D13 -0.01210 0.03427 0.000001000.00000 93 D14 -0.01813 0.05834 0.000001000.00000 94 D15 -0.01422 0.01132 0.000001000.00000 95 D16 0.00490 0.01164 0.000001000.00000 96 D17 -0.00113 0.03571 0.000001000.00000 97 D18 -0.02278 -0.00674 0.000001000.00000 98 D19 -0.01953 -0.02037 0.000001000.00000 99 D20 -0.04327 0.00714 0.000001000.00000 100 D21 -0.01132 -0.01345 0.000001000.00000 101 D22 -0.00806 -0.02708 0.000001000.00000 102 D23 -0.03181 0.00043 0.000001000.00000 103 D24 -0.01491 -0.01418 0.000001000.00000 104 D25 -0.01165 -0.02782 0.000001000.00000 105 D26 -0.03540 -0.00030 0.000001000.00000 106 D27 0.01018 -0.00411 0.000001000.00000 107 D28 0.01744 0.00019 0.000001000.00000 108 D29 -0.18899 0.13669 0.000001000.00000 109 D30 -0.18173 0.14100 0.000001000.00000 110 D31 -0.02452 0.01684 0.000001000.00000 111 D32 -0.01726 0.02114 0.000001000.00000 112 D33 -0.00310 -0.01803 0.000001000.00000 113 D34 -0.02299 -0.02573 0.000001000.00000 114 D35 -0.02653 -0.00341 0.000001000.00000 115 D36 0.01475 -0.03461 0.000001000.00000 116 D37 -0.00515 -0.04232 0.000001000.00000 117 D38 -0.00868 -0.01999 0.000001000.00000 118 D39 0.01456 -0.01294 0.000001000.00000 119 D40 -0.00534 -0.02065 0.000001000.00000 120 D41 -0.00888 0.00168 0.000001000.00000 121 D42 0.01692 -0.03479 0.000001000.00000 122 D43 0.02173 -0.05436 0.000001000.00000 123 D44 -0.03617 0.00010 0.000001000.00000 124 D45 0.01551 -0.00660 0.000001000.00000 125 D46 0.01266 0.00590 0.000001000.00000 126 D47 0.01832 -0.00193 0.000001000.00000 127 D48 -0.01721 0.02462 0.000001000.00000 128 D49 -0.02288 0.02162 0.000001000.00000 129 D50 -0.06751 0.04846 0.000001000.00000 130 D51 0.00806 -0.02609 0.000001000.00000 131 D52 -0.18941 0.13468 0.000001000.00000 132 D53 -0.03697 0.04709 0.000001000.00000 133 D54 0.03861 -0.02746 0.000001000.00000 134 D55 -0.15887 0.13331 0.000001000.00000 135 D56 0.01632 -0.02460 0.000001000.00000 136 D57 -0.01059 -0.00902 0.000001000.00000 137 D58 -0.01035 -0.02652 0.000001000.00000 138 D59 -0.03726 -0.01094 0.000001000.00000 139 D60 0.06538 -0.03505 0.000001000.00000 140 D61 0.06369 -0.03196 0.000001000.00000 141 D62 0.05826 -0.02822 0.000001000.00000 142 D63 0.17581 -0.12172 0.000001000.00000 143 D64 0.17412 -0.11863 0.000001000.00000 144 D65 0.16869 -0.11490 0.000001000.00000 145 D66 -0.01356 0.03745 0.000001000.00000 146 D67 -0.01525 0.04054 0.000001000.00000 147 D68 -0.02068 0.04428 0.000001000.00000 148 D69 0.03792 -0.05149 0.000001000.00000 149 D70 0.02782 -0.04308 0.000001000.00000 150 D71 0.01474 -0.03962 0.000001000.00000 151 D72 -0.03304 0.02540 0.000001000.00000 152 D73 -0.02261 0.01502 0.000001000.00000 153 D74 -0.02274 0.00322 0.000001000.00000 154 D75 -0.02376 0.04256 0.000001000.00000 155 D76 -0.01333 0.03218 0.000001000.00000 156 D77 -0.01346 0.02039 0.000001000.00000 157 D78 -0.03287 0.03227 0.000001000.00000 158 D79 -0.02244 0.02189 0.000001000.00000 159 D80 -0.02257 0.01009 0.000001000.00000 160 D81 -0.01721 0.04489 0.000001000.00000 161 D82 0.05654 -0.02332 0.000001000.00000 162 D83 -0.13647 0.09794 0.000001000.00000 163 D84 -0.01275 0.02293 0.000001000.00000 164 D85 0.06100 -0.04528 0.000001000.00000 165 D86 -0.13201 0.07599 0.000001000.00000 166 D87 -0.02015 0.03627 0.000001000.00000 167 D88 0.05360 -0.03194 0.000001000.00000 168 D89 -0.13941 0.08933 0.000001000.00000 169 D90 0.04904 -0.02495 0.000001000.00000 170 D91 0.07969 -0.04367 0.000001000.00000 171 D92 0.16191 -0.09337 0.000001000.00000 172 D93 0.19255 -0.11209 0.000001000.00000 173 D94 -0.03643 0.04017 0.000001000.00000 174 D95 -0.00579 0.02145 0.000001000.00000 RFO step: Lambda0=1.845403396D-06 Lambda=-4.35959891D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.07778430 RMS(Int)= 0.00360960 Iteration 2 RMS(Cart)= 0.00424980 RMS(Int)= 0.00150440 Iteration 3 RMS(Cart)= 0.00000696 RMS(Int)= 0.00150439 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00150439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05967 0.00323 0.00000 0.00271 0.00271 2.06238 R2 2.66254 -0.00016 0.00000 0.00255 0.00109 2.66364 R3 2.79353 0.01088 0.00000 0.00966 0.00875 2.80228 R4 4.07141 0.00215 0.00000 0.01546 0.01427 4.08567 R5 2.06067 0.00153 0.00000 0.00265 0.00265 2.06332 R6 2.79648 0.00677 0.00000 0.00941 0.00941 2.80589 R7 4.13028 0.00140 0.00000 -0.02785 -0.02810 4.10218 R8 2.66415 -0.00005 0.00000 -0.00060 -0.00063 2.66352 R9 2.31335 -0.00872 0.00000 -0.00468 -0.00468 2.30868 R10 4.79551 0.00107 0.00000 -0.09633 -0.09527 4.70025 R11 2.66818 -0.00082 0.00000 -0.00410 -0.00417 2.66400 R12 2.31324 -0.00964 0.00000 -0.00454 -0.00454 2.30871 R13 2.07509 0.00102 0.00000 0.00132 0.00132 2.07641 R14 2.63520 0.00147 0.00000 0.00051 0.00103 2.63624 R15 2.63640 0.00454 0.00000 -0.00251 -0.00099 2.63541 R16 2.08025 0.00097 0.00000 0.00181 0.00181 2.08206 R17 2.80088 0.00800 0.00000 0.00900 0.00755 2.80843 R18 2.12198 0.00149 0.00000 0.00090 0.00230 2.12429 R19 2.12492 0.00175 0.00000 0.00254 0.00254 2.12746 R20 2.87317 0.00198 0.00000 -0.00048 -0.00049 2.87268 R21 2.12308 -0.00003 0.00000 -0.00006 -0.00006 2.12302 R22 2.13274 -0.00165 0.00000 -0.00295 -0.00295 2.12979 R23 2.82180 -0.00101 0.00000 -0.00517 -0.00483 2.81696 R24 2.08325 0.00056 0.00000 -0.00058 -0.00058 2.08267 R25 2.60443 0.01741 0.00000 0.01901 0.01992 2.62435 R26 2.07392 0.00231 0.00000 0.00203 0.00203 2.07596 A1 2.18801 0.00131 0.00000 0.00576 0.00552 2.19353 A2 2.09783 0.00136 0.00000 0.00561 0.00691 2.10474 A3 1.52245 -0.00070 0.00000 0.03148 0.03250 1.55495 A4 1.86858 -0.00273 0.00000 0.00138 0.00052 1.86910 A5 1.90169 0.00035 0.00000 -0.01495 -0.01644 1.88525 A6 1.78502 0.00092 0.00000 -0.04511 -0.04613 1.73890 A7 2.20647 -0.00017 0.00000 -0.00423 -0.00436 2.20211 A8 1.87944 -0.00235 0.00000 -0.00866 -0.00853 1.87091 A9 1.84036 0.00136 0.00000 0.02664 0.02327 1.86363 A10 2.09043 0.00208 0.00000 0.00350 0.00358 2.09401 A11 1.59875 -0.00002 0.00000 -0.02973 -0.02744 1.57131 A12 1.71442 -0.00026 0.00000 0.02791 0.02824 1.74266 A13 1.88902 0.00421 0.00000 0.01095 0.00977 1.89879 A14 2.34504 0.00128 0.00000 0.00616 0.00194 2.34698 A15 1.59236 -0.00121 0.00000 0.02227 0.01898 1.61134 A16 2.04834 -0.00546 0.00000 -0.01584 -0.01097 2.03738 A17 1.79313 -0.00065 0.00000 -0.19436 -0.19434 1.59879 A18 1.35175 0.00204 0.00000 0.14910 0.15268 1.50443 A19 1.88094 0.00600 0.00000 0.01647 0.01503 1.89596 A20 2.35554 0.00031 0.00000 -0.00173 -0.00130 2.35424 A21 2.04539 -0.00628 0.00000 -0.01299 -0.01259 2.03280 A22 1.89651 -0.00496 0.00000 -0.00513 -0.00728 1.88923 A23 2.11171 0.00007 0.00000 -0.00263 -0.00210 2.10962 A24 2.09910 0.00070 0.00000 0.00231 0.00269 2.10180 A25 2.06039 -0.00078 0.00000 -0.00037 -0.00135 2.05904 A26 1.63767 0.00098 0.00000 -0.02020 -0.02012 1.61755 A27 1.68898 0.00049 0.00000 0.00524 0.00664 1.69563 A28 1.75264 -0.00187 0.00000 0.00877 0.00638 1.75902 A29 2.12017 -0.00176 0.00000 -0.00960 -0.00912 2.11105 A30 2.06792 0.00117 0.00000 0.01154 0.01199 2.07991 A31 2.01944 0.00069 0.00000 0.00073 0.00012 2.01956 A32 1.91313 0.00093 0.00000 0.01190 0.01054 1.92367 A33 1.87143 -0.00093 0.00000 -0.00205 -0.00109 1.87035 A34 1.97118 0.00123 0.00000 0.01032 0.00880 1.97998 A35 1.85736 0.00029 0.00000 -0.00716 -0.00686 1.85051 A36 1.94733 -0.00192 0.00000 -0.01654 -0.01505 1.93228 A37 1.89824 0.00038 0.00000 0.00292 0.00306 1.90131 A38 1.76124 0.00166 0.00000 0.05334 0.04825 1.80949 A39 1.92244 -0.00023 0.00000 0.00033 0.00096 1.92340 A40 1.89911 0.00049 0.00000 0.00371 0.00417 1.90327 A41 1.98031 0.00017 0.00000 0.00067 -0.00115 1.97916 A42 1.85478 -0.00027 0.00000 -0.00128 -0.00157 1.85321 A43 1.92434 -0.00022 0.00000 0.00118 0.00109 1.92543 A44 1.87790 0.00003 0.00000 -0.00481 -0.00360 1.87430 A45 1.72148 0.00063 0.00000 0.01141 0.00914 1.73061 A46 1.67237 0.00143 0.00000 0.01879 0.01982 1.69219 A47 1.60982 -0.00171 0.00000 0.01381 0.01445 1.62427 A48 2.03329 -0.00146 0.00000 -0.00581 -0.00602 2.02727 A49 2.10501 -0.00005 0.00000 -0.00918 -0.00966 2.09534 A50 2.09684 0.00144 0.00000 0.00055 0.00042 2.09725 A51 2.06374 -0.00151 0.00000 -0.00037 -0.00100 2.06274 A52 2.10418 -0.00040 0.00000 -0.00162 -0.00134 2.10284 A53 2.10094 0.00193 0.00000 0.00309 0.00336 2.10430 D1 -0.06088 -0.00024 0.00000 0.06404 0.06414 0.00325 D2 2.59202 -0.00067 0.00000 0.04494 0.04580 2.63782 D3 -1.87393 -0.00127 0.00000 0.08341 0.08345 -1.79048 D4 -2.67281 -0.00034 0.00000 0.03859 0.03718 -2.63563 D5 -0.01990 -0.00077 0.00000 0.01948 0.01884 -0.00106 D6 1.79732 -0.00137 0.00000 0.05795 0.05650 1.85382 D7 1.69206 -0.00025 0.00000 0.09652 0.09666 1.78872 D8 -1.93822 -0.00068 0.00000 0.07742 0.07832 -1.85990 D9 -0.12099 -0.00128 0.00000 0.11589 0.11598 -0.00501 D10 -2.54765 -0.00005 0.00000 -0.09797 -0.09872 -2.64637 D11 0.63911 -0.00072 0.00000 -0.13437 -0.13408 0.50503 D12 1.92307 0.00062 0.00000 0.09884 0.09954 2.02261 D13 0.09703 0.00012 0.00000 -0.07394 -0.07378 0.02324 D14 -2.99939 -0.00054 0.00000 -0.11034 -0.10914 -3.10853 D15 -1.71543 0.00080 0.00000 0.12287 0.12447 -1.59096 D16 2.09530 -0.00012 0.00000 -0.10974 -0.11103 1.98426 D17 -1.00113 -0.00079 0.00000 -0.14614 -0.14639 -1.14751 D18 1.28684 -0.00129 0.00000 -0.09461 -0.09370 1.19314 D19 -0.84841 0.00025 0.00000 -0.08194 -0.08176 -0.93017 D20 -2.90391 -0.00017 0.00000 -0.08615 -0.08524 -2.98915 D21 -0.92254 -0.00249 0.00000 -0.11024 -0.10899 -1.03152 D22 -3.05779 -0.00095 0.00000 -0.09757 -0.09704 3.12836 D23 1.16989 -0.00138 0.00000 -0.10177 -0.10052 1.06938 D24 -2.89638 0.00001 0.00000 -0.08503 -0.08351 -2.97989 D25 1.25155 0.00155 0.00000 -0.07236 -0.07157 1.17998 D26 -0.80395 0.00113 0.00000 -0.07656 -0.07504 -0.87900 D27 -0.06355 0.00128 0.00000 0.04132 0.04212 -0.02143 D28 3.01896 0.00182 0.00000 0.08026 0.07926 3.09822 D29 2.62777 0.00025 0.00000 0.02148 0.02280 2.65057 D30 -0.57291 0.00080 0.00000 0.06041 0.05994 -0.51297 D31 -1.96910 0.00052 0.00000 0.00394 0.00817 -1.96093 D32 1.11341 0.00107 0.00000 0.04288 0.04531 1.15872 D33 -0.97925 0.00013 0.00000 -0.09343 -0.09396 -1.07322 D34 -3.03833 0.00119 0.00000 -0.09393 -0.09435 -3.13268 D35 1.13994 -0.00018 0.00000 -0.09843 -0.09944 1.04050 D36 3.05938 -0.00003 0.00000 -0.08457 -0.08463 2.97475 D37 1.00029 0.00102 0.00000 -0.08507 -0.08501 0.91528 D38 -1.10462 -0.00034 0.00000 -0.08957 -0.09010 -1.19472 D39 0.95808 -0.00211 0.00000 -0.08593 -0.08609 0.87199 D40 -1.10100 -0.00106 0.00000 -0.08643 -0.08647 -1.18747 D41 3.07727 -0.00242 0.00000 -0.09093 -0.09156 2.98571 D42 -0.13818 0.00110 0.00000 0.10171 0.10139 -0.03679 D43 2.96705 0.00178 0.00000 0.13152 0.12991 3.09696 D44 1.53052 0.00064 0.00000 0.06005 0.05586 1.58639 D45 0.26367 0.00031 0.00000 -0.14836 -0.15201 0.11167 D46 -1.63890 -0.00367 0.00000 -0.14556 -0.14984 -1.78874 D47 2.62632 0.00160 0.00000 -0.17755 -0.16848 2.45784 D48 0.12522 -0.00148 0.00000 -0.08882 -0.08916 0.03606 D49 -2.96938 -0.00208 0.00000 -0.12001 -0.11878 -3.08816 D50 -1.78035 -0.00056 0.00000 0.01209 0.01022 -1.77012 D51 -0.02900 0.00033 0.00000 0.00376 0.00396 -0.02504 D52 2.68705 0.00080 0.00000 0.01123 0.01218 2.69923 D53 1.19597 -0.00060 0.00000 0.00761 0.00539 1.20136 D54 2.94731 0.00029 0.00000 -0.00073 -0.00088 2.94644 D55 -0.61982 0.00075 0.00000 0.00674 0.00735 -0.61247 D56 2.94116 0.00033 0.00000 0.01881 0.01820 2.95936 D57 -0.02005 0.00001 0.00000 0.01155 0.01137 -0.00867 D58 -0.03639 0.00043 0.00000 0.02374 0.02348 -0.01291 D59 -2.99760 0.00012 0.00000 0.01648 0.01665 -2.98095 D60 1.13832 -0.00065 0.00000 -0.06445 -0.06388 1.07444 D61 -3.13550 -0.00034 0.00000 -0.06792 -0.06717 3.08052 D62 -1.04472 0.00025 0.00000 -0.05948 -0.05877 -1.10348 D63 2.88712 -0.00026 0.00000 -0.07973 -0.08037 2.80675 D64 -1.38670 0.00006 0.00000 -0.08321 -0.08367 -1.47036 D65 0.70408 0.00065 0.00000 -0.07476 -0.07526 0.62883 D66 -0.65591 -0.00042 0.00000 -0.07538 -0.07499 -0.73090 D67 1.35346 -0.00010 0.00000 -0.07885 -0.07829 1.27517 D68 -2.83894 0.00048 0.00000 -0.07041 -0.06988 -2.90882 D69 -0.88797 -0.00058 0.00000 0.10628 0.10825 -0.77971 D70 -2.90630 -0.00011 0.00000 0.10660 0.10801 -2.79829 D71 1.30876 0.00032 0.00000 0.11654 0.11651 1.42528 D72 1.98951 0.00072 0.00000 0.11128 0.11063 2.10014 D73 -2.26700 0.00055 0.00000 0.11206 0.11169 -2.15531 D74 -0.17722 0.00105 0.00000 0.10898 0.10929 -0.06792 D75 -0.17486 0.00004 0.00000 0.10048 0.10172 -0.07314 D76 1.85182 -0.00013 0.00000 0.10126 0.10278 1.95460 D77 -2.34158 0.00037 0.00000 0.09818 0.10038 -2.24120 D78 -2.21838 0.00057 0.00000 0.11709 0.11688 -2.10150 D79 -0.19170 0.00041 0.00000 0.11787 0.11794 -0.07376 D80 1.89808 0.00090 0.00000 0.11479 0.11555 2.01362 D81 1.26357 -0.00166 0.00000 -0.06420 -0.06471 1.19886 D82 3.02583 -0.00006 0.00000 -0.03800 -0.03866 2.98717 D83 -0.44332 -0.00002 0.00000 -0.08547 -0.08507 -0.52839 D84 -0.90212 -0.00133 0.00000 -0.06604 -0.06598 -0.96810 D85 0.86014 0.00028 0.00000 -0.03984 -0.03993 0.82021 D86 -2.60901 0.00032 0.00000 -0.08731 -0.08634 -2.69535 D87 -2.91780 -0.00092 0.00000 -0.06244 -0.06267 -2.98047 D88 -1.15553 0.00069 0.00000 -0.03625 -0.03663 -1.19216 D89 1.65850 0.00073 0.00000 -0.08372 -0.08304 1.57546 D90 -1.18938 0.00036 0.00000 -0.00302 -0.00122 -1.19060 D91 1.77218 0.00043 0.00000 0.00372 0.00511 1.77729 D92 0.58037 0.00005 0.00000 0.01735 0.01661 0.59698 D93 -2.74126 0.00012 0.00000 0.02409 0.02294 -2.71832 D94 -2.90065 -0.00046 0.00000 -0.03311 -0.03296 -2.93361 D95 0.06091 -0.00039 0.00000 -0.02637 -0.02664 0.03427 Item Value Threshold Converged? Maximum Force 0.017409 0.000450 NO RMS Force 0.002478 0.000300 NO Maximum Displacement 0.307497 0.001800 NO RMS Displacement 0.077571 0.001200 NO Predicted change in Energy=-3.023541D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051264 -0.752872 2.742116 2 1 0 -0.906696 -1.406900 2.919774 3 6 0 -0.076393 0.656344 2.758607 4 1 0 -0.949077 1.283081 2.952992 5 6 0 1.313649 -1.169180 3.145484 6 6 0 1.273476 1.114612 3.173950 7 8 0 2.075304 -0.017017 3.426589 8 8 0 1.808730 2.203746 3.314940 9 8 0 1.879372 -2.245146 3.267159 10 6 0 -1.237077 -0.754966 0.397693 11 1 0 -2.177429 -1.320629 0.342006 12 6 0 -0.030920 -1.397228 0.678422 13 1 0 0.001984 -2.481109 0.873452 14 6 0 1.240669 -0.787617 0.209276 15 1 0 2.108670 -1.204961 0.788974 16 1 0 1.392672 -1.115363 -0.856985 17 6 0 1.239014 0.731589 0.262943 18 1 0 2.062666 1.097001 0.933927 19 1 0 1.467574 1.136187 -0.763833 20 6 0 -0.068632 1.307489 0.687802 21 1 0 -0.079957 2.391086 0.888587 22 6 0 -1.250614 0.639566 0.395539 23 1 0 -2.200466 1.187556 0.329985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091365 0.000000 3 C 1.409537 2.229877 0.000000 4 H 2.235093 2.690519 1.091862 0.000000 5 C 1.482904 2.244412 2.326892 3.342239 0.000000 6 C 2.330004 3.343019 1.484811 2.239853 2.284323 7 O 2.352080 3.328808 2.351470 3.325872 1.409475 8 O 3.539675 4.535025 2.501529 2.929868 3.413276 9 O 2.495978 2.930103 3.535856 4.532902 1.221699 10 C 2.627256 2.625845 2.985448 3.281178 3.772019 11 H 3.256294 2.875255 3.763341 3.886566 4.479961 12 C 2.162046 2.406395 2.923422 3.633282 2.818912 13 H 2.545887 2.483356 3.661087 4.404330 2.933214 14 C 2.843515 3.513045 3.212283 4.075629 2.961796 15 H 2.946941 3.697772 3.481150 4.497014 2.487263 16 H 3.894853 4.431252 4.285978 5.074667 4.003611 17 C 3.164607 4.029386 2.822108 3.511160 3.453626 18 H 3.340701 4.362364 2.845911 3.630681 3.253858 19 H 4.262287 5.066892 3.875779 4.435827 4.541053 20 C 2.909570 3.612749 2.170780 2.430404 3.752971 21 H 3.649776 4.385648 2.550749 2.498963 4.439731 22 C 2.980562 3.267730 2.638782 2.654355 4.172433 23 H 3.768647 3.887421 3.269874 2.907794 5.082346 6 7 8 9 10 6 C 0.000000 7 O 1.409730 0.000000 8 O 1.221714 2.239489 0.000000 9 O 3.415227 2.242402 4.449709 0.000000 10 C 4.183994 4.548698 5.151819 4.490738 0.000000 11 H 5.085179 5.412929 6.094999 5.086146 1.098789 12 C 3.773387 3.727410 4.827271 3.327122 1.395036 13 H 4.454008 4.109612 5.583283 3.051245 2.177427 14 C 3.522620 3.411971 4.349264 3.447170 2.485114 15 H 3.430172 2.892980 4.253204 2.697399 3.398473 16 H 4.608193 4.474523 5.347387 4.303702 2.935930 17 C 2.936300 3.356850 3.436059 4.277419 2.891198 18 H 2.375044 2.730304 2.637914 4.080137 3.821732 19 H 3.942623 4.388490 4.229947 5.277488 3.498676 20 C 2.831852 3.721791 3.351062 4.803021 2.388126 21 H 2.946871 4.109205 3.080491 5.566976 3.387852 22 C 3.783684 4.547537 4.508785 5.134644 1.394599 23 H 4.490181 5.414994 5.100612 6.087323 2.169353 11 12 13 14 15 11 H 0.000000 12 C 2.174062 0.000000 13 H 2.525666 1.101779 0.000000 14 C 3.461952 1.486156 2.200769 0.000000 15 H 4.310894 2.151054 2.464511 1.124123 0.000000 16 H 3.771649 2.112708 2.606470 1.125804 1.797182 17 C 3.986217 2.513407 3.496339 1.520154 2.187061 18 H 4.916677 3.266430 4.129520 2.180043 2.306980 19 H 4.532644 3.277769 4.232432 2.167820 2.881524 20 C 3.387271 2.704996 3.793801 2.516490 3.326151 21 H 4.298251 3.794455 4.872907 3.508513 4.210886 22 C 2.168920 2.390858 3.396470 2.877157 3.852513 23 H 2.508319 3.392557 4.313379 3.969545 4.950097 16 17 18 19 20 16 H 0.000000 17 C 2.165429 0.000000 18 H 2.924178 1.123454 0.000000 19 H 2.254720 1.127035 1.799461 0.000000 20 C 3.223661 1.490672 2.155762 2.120499 0.000000 21 H 4.184596 2.210213 2.503506 2.588457 1.102100 22 C 3.411093 2.494854 3.387762 2.996551 1.388748 23 H 4.429783 3.470219 4.306651 3.828001 2.164979 21 22 23 21 H 0.000000 22 C 2.163644 0.000000 23 H 2.501415 1.098549 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 -0.282876 -0.697172 -1.099513 2 1 0 0.090932 -1.324429 -1.910619 3 6 0 -0.310977 0.712081 -1.096096 4 1 0 0.032598 1.365439 -1.900609 5 6 0 -1.403676 -1.157509 -0.244585 6 6 0 -1.450947 1.126320 -0.239627 7 8 0 -2.103424 -0.030776 0.232329 8 8 0 -1.902859 2.197610 0.135472 9 8 0 -1.812489 -2.251134 0.115143 10 6 0 2.309707 -0.654885 -0.676193 11 1 0 2.920210 -1.190449 -1.416324 12 6 0 1.386214 -1.335692 0.117398 13 1 0 1.231992 -2.420648 0.003367 14 6 0 1.003858 -0.765080 1.435301 15 1 0 0.033156 -1.211311 1.784971 16 1 0 1.782824 -1.094276 2.178455 17 6 0 0.929589 0.753255 1.438385 18 1 0 -0.105189 1.090515 1.717025 19 1 0 1.616209 1.153505 2.237485 20 6 0 1.344084 1.368829 0.145573 21 1 0 1.165773 2.451641 0.043844 22 6 0 2.290156 0.739380 -0.652777 23 1 0 2.890857 1.317239 -1.368351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193136 0.8851768 0.6770705 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 470.8388890791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999011 0.032787 0.000402 0.030041 Ang= 5.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499081502720E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-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 -0.003808060 -0.000098710 -0.001326249 2 1 -0.000909794 -0.000824443 0.000784127 3 6 -0.002950957 0.001819388 -0.001205175 4 1 -0.000994041 -0.000057585 -0.000367087 5 6 0.002722420 -0.002113987 0.000657040 6 6 0.001898599 0.000947020 -0.000022424 7 8 0.004663884 -0.000568804 -0.000321123 8 8 -0.000801282 -0.003097774 0.001212572 9 8 0.000131800 0.003264566 0.000921668 10 6 -0.001003690 -0.002420130 -0.000225188 11 1 -0.000359001 -0.000386066 -0.000083615 12 6 -0.001718658 -0.001334234 0.000556815 13 1 -0.000741483 -0.000486135 -0.000163435 14 6 0.002766557 -0.000473907 -0.000478986 15 1 -0.000128294 0.001164006 0.000914345 16 1 0.000180885 -0.000403795 -0.000712956 17 6 -0.000136744 0.001717904 -0.001048728 18 1 0.000360031 0.000170415 -0.000200129 19 1 -0.000144190 -0.000054714 0.000451314 20 6 0.006202815 0.003757247 0.002427158 21 1 0.000903882 0.000522843 -0.000505390 22 6 -0.005053589 -0.001224776 -0.001052354 23 1 -0.001081090 0.000181672 -0.000212199 ------------------------------------------------------------------- Cartesian Forces: Max 0.006202815 RMS 0.001757010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007253366 RMS 0.001023275 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 23 24 25 29 31 32 33 34 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06044 0.00141 0.00349 0.00544 0.01100 Eigenvalues --- 0.01638 0.01894 0.01946 0.02248 0.02674 Eigenvalues --- 0.02800 0.03062 0.03471 0.03538 0.03877 Eigenvalues --- 0.03958 0.04416 0.04877 0.05053 0.05681 Eigenvalues --- 0.06445 0.06726 0.07062 0.07348 0.07703 Eigenvalues --- 0.08332 0.08569 0.09176 0.09851 0.10218 Eigenvalues --- 0.11441 0.11690 0.12726 0.13999 0.15658 Eigenvalues --- 0.15878 0.17696 0.18841 0.20580 0.25085 Eigenvalues --- 0.26519 0.27361 0.28251 0.31341 0.31432 Eigenvalues --- 0.31558 0.31867 0.32636 0.32670 0.32800 Eigenvalues --- 0.33069 0.33254 0.34072 0.34230 0.34432 Eigenvalues --- 0.36889 0.39122 0.43051 0.45332 0.49828 Eigenvalues --- 0.57700 0.96464 1.016391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 D12 D4 D30 1 0.54317 0.50017 -0.15760 -0.15578 0.14792 D29 D2 D52 D55 R2 1 0.14283 0.14240 0.13337 0.13246 -0.12869 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01312 -0.01555 -0.00104 -0.06044 2 R2 0.06722 -0.12869 0.00032 0.00141 3 R3 -0.00043 -0.01236 -0.00053 0.00349 4 R4 -0.27433 0.54317 -0.00139 0.00544 5 R5 0.01301 -0.01144 -0.00045 0.01100 6 R6 0.00377 -0.01397 0.00050 0.01638 7 R7 -0.29583 0.50017 0.00013 0.01894 8 R8 -0.00159 -0.00643 -0.00007 0.01946 9 R9 0.00030 -0.00082 -0.00016 0.02248 10 R10 0.32143 0.09398 0.00001 0.02674 11 R11 -0.00778 -0.00850 -0.00004 0.02800 12 R12 0.00032 -0.00524 0.00008 0.03062 13 R13 -0.00267 0.00328 -0.00001 0.03471 14 R14 0.05831 -0.08343 -0.00055 0.03538 15 R15 -0.03378 0.10060 -0.00010 0.03877 16 R16 0.00748 -0.00338 0.00002 0.03958 17 R17 0.02511 -0.01083 0.00038 0.04416 18 R18 0.01200 -0.00317 -0.00038 0.04877 19 R19 -0.00239 -0.00589 0.00028 0.05053 20 R20 0.00895 -0.00165 0.00023 0.05681 21 R21 -0.00120 0.00349 0.00006 0.06445 22 R22 -0.00324 0.01050 0.00028 0.06726 23 R23 0.02804 0.00773 -0.00038 0.07062 24 R24 0.00741 0.00170 0.00022 0.07348 25 R25 0.06041 -0.09155 0.00021 0.07703 26 R26 -0.00261 0.00509 0.00010 0.08332 27 A1 -0.05668 0.04218 0.00006 0.08569 28 A2 -0.02299 0.01451 -0.00016 0.09176 29 A3 0.12259 -0.09493 0.00026 0.09851 30 A4 -0.01530 0.02442 0.00015 0.10218 31 A5 0.00113 -0.00925 -0.00008 0.11441 32 A6 0.05746 -0.05260 -0.00008 0.11690 33 A7 -0.05802 0.05217 0.00079 0.12726 34 A8 -0.00767 0.01723 -0.00018 0.13999 35 A9 0.00807 -0.01748 0.00029 0.15658 36 A10 -0.02877 -0.00203 0.00015 0.15878 37 A11 0.11565 -0.09115 0.00146 0.17696 38 A12 0.05617 -0.01969 0.00063 0.18841 39 A13 0.00945 -0.02041 0.00382 0.20580 40 A14 -0.00315 0.00518 0.00130 0.25085 41 A15 -0.05478 0.02959 0.00046 0.26519 42 A16 -0.00629 0.01508 -0.00126 0.27361 43 A17 0.04687 0.01984 0.00235 0.28251 44 A18 0.01681 -0.05610 -0.00043 0.31341 45 A19 0.00454 -0.01433 -0.00008 0.31432 46 A20 -0.00331 -0.00094 0.00028 0.31558 47 A21 -0.00119 0.01536 -0.00146 0.31867 48 A22 0.00913 -0.00815 0.00145 0.32636 49 A23 -0.00626 0.01116 -0.00022 0.32670 50 A24 0.02947 -0.02291 -0.00022 0.32800 51 A25 -0.01944 0.01195 0.00049 0.33069 52 A26 0.06508 -0.05341 -0.00123 0.33254 53 A27 0.02602 -0.03640 0.00019 0.34072 54 A28 0.08318 -0.05254 0.00037 0.34230 55 A29 -0.01646 0.02705 0.00186 0.34432 56 A30 -0.05015 0.03489 -0.00022 0.36889 57 A31 -0.00381 -0.00404 -0.00641 0.39122 58 A32 -0.00274 -0.02647 0.00110 0.43051 59 A33 0.01055 -0.00345 0.00438 0.45332 60 A34 -0.02717 0.02344 -0.00428 0.49828 61 A35 -0.00407 0.01475 0.00682 0.57700 62 A36 0.02184 -0.00095 -0.00031 0.96464 63 A37 0.00273 -0.00761 -0.00369 1.01639 64 A38 -0.10330 0.08431 0.000001000.00000 65 A39 0.00545 0.00753 0.000001000.00000 66 A40 0.00060 -0.00519 0.000001000.00000 67 A41 -0.01199 0.00809 0.000001000.00000 68 A42 0.00537 -0.01008 0.000001000.00000 69 A43 -0.00383 0.00808 0.000001000.00000 70 A44 0.00559 -0.01038 0.000001000.00000 71 A45 0.06085 -0.04746 0.000001000.00000 72 A46 0.03021 -0.04147 0.000001000.00000 73 A47 0.07471 -0.02714 0.000001000.00000 74 A48 -0.00167 0.02626 0.000001000.00000 75 A49 -0.04705 0.02861 0.000001000.00000 76 A50 -0.01419 -0.01160 0.000001000.00000 77 A51 -0.01914 0.01397 0.000001000.00000 78 A52 0.02885 -0.02314 0.000001000.00000 79 A53 -0.00604 0.00650 0.000001000.00000 80 D1 0.00044 0.00965 0.000001000.00000 81 D2 -0.19529 0.14240 0.000001000.00000 82 D3 -0.13204 0.12010 0.000001000.00000 83 D4 0.19490 -0.15578 0.000001000.00000 84 D5 -0.00083 -0.02303 0.000001000.00000 85 D6 0.06242 -0.04534 0.000001000.00000 86 D7 0.13601 -0.10293 0.000001000.00000 87 D8 -0.05972 0.02983 0.000001000.00000 88 D9 0.00353 0.00752 0.000001000.00000 89 D10 0.19262 -0.12762 0.000001000.00000 90 D11 0.19142 -0.10795 0.000001000.00000 91 D12 0.16128 -0.15760 0.000001000.00000 92 D13 -0.00175 0.03705 0.000001000.00000 93 D14 -0.00296 0.05672 0.000001000.00000 94 D15 -0.03310 0.00706 0.000001000.00000 95 D16 0.01785 0.01336 0.000001000.00000 96 D17 0.01665 0.03304 0.000001000.00000 97 D18 -0.00880 -0.00709 0.000001000.00000 98 D19 -0.00697 -0.02035 0.000001000.00000 99 D20 -0.03057 0.00693 0.000001000.00000 100 D21 0.00321 -0.01262 0.000001000.00000 101 D22 0.00503 -0.02588 0.000001000.00000 102 D23 -0.01857 0.00140 0.000001000.00000 103 D24 -0.00434 -0.01457 0.000001000.00000 104 D25 -0.00251 -0.02784 0.000001000.00000 105 D26 -0.02611 -0.00055 0.000001000.00000 106 D27 0.00314 0.00161 0.000001000.00000 107 D28 0.00595 0.00669 0.000001000.00000 108 D29 -0.18878 0.14283 0.000001000.00000 109 D30 -0.18597 0.14792 0.000001000.00000 110 D31 -0.02573 0.02326 0.000001000.00000 111 D32 -0.02291 0.02834 0.000001000.00000 112 D33 0.00941 -0.01813 0.000001000.00000 113 D34 -0.00995 -0.02449 0.000001000.00000 114 D35 -0.01263 -0.00237 0.000001000.00000 115 D36 0.02530 -0.03492 0.000001000.00000 116 D37 0.00594 -0.04128 0.000001000.00000 117 D38 0.00326 -0.01916 0.000001000.00000 118 D39 0.02556 -0.01244 0.000001000.00000 119 D40 0.00620 -0.01881 0.000001000.00000 120 D41 0.00351 0.00332 0.000001000.00000 121 D42 0.00329 -0.03558 0.000001000.00000 122 D43 0.00426 -0.05132 0.000001000.00000 123 D44 -0.03816 0.00156 0.000001000.00000 124 D45 0.04473 -0.00859 0.000001000.00000 125 D46 0.03518 0.00953 0.000001000.00000 126 D47 0.04435 -0.00451 0.000001000.00000 127 D48 -0.00396 0.02136 0.000001000.00000 128 D49 -0.00614 0.01748 0.000001000.00000 129 D50 -0.06201 0.04759 0.000001000.00000 130 D51 0.00625 -0.02404 0.000001000.00000 131 D52 -0.18735 0.13337 0.000001000.00000 132 D53 -0.03416 0.04668 0.000001000.00000 133 D54 0.03410 -0.02496 0.000001000.00000 134 D55 -0.15950 0.13246 0.000001000.00000 135 D56 0.01004 -0.02636 0.000001000.00000 136 D57 -0.01295 -0.00987 0.000001000.00000 137 D58 -0.01408 -0.02889 0.000001000.00000 138 D59 -0.03707 -0.01240 0.000001000.00000 139 D60 0.07466 -0.02922 0.000001000.00000 140 D61 0.07426 -0.02724 0.000001000.00000 141 D62 0.06828 -0.02479 0.000001000.00000 142 D63 0.18683 -0.11368 0.000001000.00000 143 D64 0.18643 -0.11169 0.000001000.00000 144 D65 0.18045 -0.10924 0.000001000.00000 145 D66 0.00088 0.04239 0.000001000.00000 146 D67 0.00047 0.04437 0.000001000.00000 147 D68 -0.00550 0.04682 0.000001000.00000 148 D69 0.01519 -0.05465 0.000001000.00000 149 D70 0.00636 -0.04553 0.000001000.00000 150 D71 -0.00603 -0.04452 0.000001000.00000 151 D72 -0.04989 0.01814 0.000001000.00000 152 D73 -0.03999 0.00723 0.000001000.00000 153 D74 -0.04021 -0.00431 0.000001000.00000 154 D75 -0.04287 0.03627 0.000001000.00000 155 D76 -0.03296 0.02536 0.000001000.00000 156 D77 -0.03318 0.01382 0.000001000.00000 157 D78 -0.05198 0.02345 0.000001000.00000 158 D79 -0.04207 0.01254 0.000001000.00000 159 D80 -0.04229 0.00100 0.000001000.00000 160 D81 -0.00761 0.04868 0.000001000.00000 161 D82 0.05936 -0.01726 0.000001000.00000 162 D83 -0.12121 0.10252 0.000001000.00000 163 D84 -0.00294 0.02650 0.000001000.00000 164 D85 0.06402 -0.03944 0.000001000.00000 165 D86 -0.11655 0.08034 0.000001000.00000 166 D87 -0.01043 0.04005 0.000001000.00000 167 D88 0.05653 -0.02590 0.000001000.00000 168 D89 -0.12404 0.09388 0.000001000.00000 169 D90 0.04933 -0.02526 0.000001000.00000 170 D91 0.07594 -0.04482 0.000001000.00000 171 D92 0.15707 -0.09195 0.000001000.00000 172 D93 0.18369 -0.11152 0.000001000.00000 173 D94 -0.02849 0.04120 0.000001000.00000 174 D95 -0.00187 0.02164 0.000001000.00000 RFO step: Lambda0=1.795644051D-05 Lambda=-9.00870589D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01727265 RMS(Int)= 0.00031798 Iteration 2 RMS(Cart)= 0.00035376 RMS(Int)= 0.00012172 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00012172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06238 0.00133 0.00000 0.00245 0.00245 2.06483 R2 2.66364 0.00123 0.00000 0.00071 0.00065 2.66429 R3 2.80228 0.00487 0.00000 0.01086 0.01076 2.81304 R4 4.08567 0.00032 0.00000 0.01382 0.01392 4.09960 R5 2.06332 0.00070 0.00000 0.00116 0.00116 2.06448 R6 2.80589 0.00307 0.00000 0.00613 0.00612 2.81200 R7 4.10218 0.00017 0.00000 0.00636 0.00626 4.10844 R8 2.66352 -0.00008 0.00000 -0.00082 -0.00087 2.66265 R9 2.30868 -0.00272 0.00000 -0.00217 -0.00217 2.30651 R10 4.70025 0.00000 0.00000 -0.09930 -0.09933 4.60092 R11 2.66400 0.00047 0.00000 0.00016 0.00007 2.66407 R12 2.30871 -0.00297 0.00000 -0.00219 -0.00219 2.30651 R13 2.07641 0.00051 0.00000 0.00124 0.00124 2.07765 R14 2.63624 0.00122 0.00000 -0.00102 -0.00101 2.63523 R15 2.63541 0.00269 0.00000 0.00521 0.00525 2.64066 R16 2.08206 0.00043 0.00000 0.00085 0.00085 2.08291 R17 2.80843 0.00359 0.00000 0.00706 0.00703 2.81546 R18 2.12429 0.00037 0.00000 -0.00014 0.00004 2.12432 R19 2.12746 0.00082 0.00000 0.00125 0.00125 2.12871 R20 2.87268 0.00177 0.00000 0.00380 0.00390 2.87658 R21 2.12302 0.00020 0.00000 0.00112 0.00112 2.12414 R22 2.12979 -0.00046 0.00000 -0.00145 -0.00145 2.12834 R23 2.81696 0.00007 0.00000 -0.00120 -0.00114 2.81582 R24 2.08267 0.00041 0.00000 0.00049 0.00049 2.08316 R25 2.62435 0.00725 0.00000 0.01062 0.01065 2.63500 R26 2.07596 0.00104 0.00000 0.00205 0.00205 2.07800 A1 2.19353 0.00051 0.00000 0.00431 0.00436 2.19789 A2 2.10474 0.00048 0.00000 -0.00220 -0.00207 2.10267 A3 1.55495 -0.00029 0.00000 0.00502 0.00504 1.55999 A4 1.86910 -0.00109 0.00000 -0.00196 -0.00216 1.86695 A5 1.88525 0.00025 0.00000 -0.00651 -0.00648 1.87877 A6 1.73890 0.00036 0.00000 0.00066 0.00066 1.73955 A7 2.20211 -0.00004 0.00000 -0.00179 -0.00174 2.20037 A8 1.87091 -0.00109 0.00000 -0.00353 -0.00358 1.86733 A9 1.86363 0.00060 0.00000 0.00809 0.00803 1.87166 A10 2.09401 0.00087 0.00000 0.00712 0.00712 2.10113 A11 1.57131 0.00003 0.00000 -0.00657 -0.00648 1.56483 A12 1.74266 0.00001 0.00000 -0.00413 -0.00414 1.73851 A13 1.89879 0.00160 0.00000 0.00497 0.00483 1.90362 A14 2.34698 0.00087 0.00000 0.00573 0.00564 2.35262 A15 1.61134 -0.00058 0.00000 0.00172 0.00144 1.61277 A16 2.03738 -0.00247 0.00000 -0.01065 -0.01044 2.02694 A17 1.59879 -0.00018 0.00000 -0.03691 -0.03681 1.56198 A18 1.50443 0.00067 0.00000 0.03060 0.03061 1.53504 A19 1.89596 0.00226 0.00000 0.00779 0.00748 1.90344 A20 2.35424 0.00009 0.00000 -0.00052 -0.00046 2.35379 A21 2.03280 -0.00234 0.00000 -0.00690 -0.00684 2.02596 A22 1.88923 -0.00166 0.00000 -0.00542 -0.00584 1.88339 A23 2.10962 -0.00003 0.00000 -0.00134 -0.00131 2.10831 A24 2.10180 0.00026 0.00000 -0.00028 -0.00025 2.10155 A25 2.05904 -0.00023 0.00000 0.00179 0.00173 2.06077 A26 1.61755 0.00038 0.00000 0.00121 0.00125 1.61880 A27 1.69563 0.00024 0.00000 0.00490 0.00504 1.70067 A28 1.75902 -0.00074 0.00000 -0.01360 -0.01374 1.74529 A29 2.11105 -0.00062 0.00000 -0.00632 -0.00631 2.10474 A30 2.07991 0.00037 0.00000 0.00681 0.00676 2.08667 A31 2.01956 0.00028 0.00000 0.00231 0.00233 2.02189 A32 1.92367 0.00033 0.00000 0.00042 0.00033 1.92400 A33 1.87035 -0.00034 0.00000 0.00125 0.00146 1.87181 A34 1.97998 0.00040 0.00000 0.00199 0.00161 1.98159 A35 1.85051 0.00021 0.00000 0.00368 0.00355 1.85405 A36 1.93228 -0.00076 0.00000 -0.00966 -0.00927 1.92301 A37 1.90131 0.00017 0.00000 0.00292 0.00290 1.90420 A38 1.80949 0.00084 0.00000 0.03889 0.03900 1.84849 A39 1.92340 -0.00019 0.00000 -0.00309 -0.00298 1.92042 A40 1.90327 0.00015 0.00000 0.00197 0.00198 1.90525 A41 1.97916 0.00019 0.00000 0.00223 0.00202 1.98118 A42 1.85321 -0.00008 0.00000 -0.00003 -0.00006 1.85315 A43 1.92543 -0.00011 0.00000 -0.00098 -0.00095 1.92448 A44 1.87430 0.00003 0.00000 -0.00010 -0.00001 1.87429 A45 1.73061 0.00022 0.00000 0.00764 0.00748 1.73809 A46 1.69219 0.00060 0.00000 0.01013 0.01013 1.70232 A47 1.62427 -0.00068 0.00000 -0.00757 -0.00744 1.61683 A48 2.02727 -0.00054 0.00000 -0.00457 -0.00454 2.02273 A49 2.09534 -0.00011 0.00000 -0.00361 -0.00367 2.09167 A50 2.09725 0.00062 0.00000 0.00454 0.00455 2.10180 A51 2.06274 -0.00061 0.00000 -0.00027 -0.00032 2.06242 A52 2.10284 -0.00012 0.00000 -0.00200 -0.00197 2.10087 A53 2.10430 0.00074 0.00000 0.00278 0.00279 2.10709 D1 0.00325 -0.00013 0.00000 -0.01083 -0.01083 -0.00757 D2 2.63782 -0.00045 0.00000 -0.00514 -0.00514 2.63268 D3 -1.79048 -0.00063 0.00000 -0.00788 -0.00797 -1.79845 D4 -2.63563 -0.00001 0.00000 -0.01014 -0.01012 -2.64575 D5 -0.00106 -0.00033 0.00000 -0.00445 -0.00443 -0.00550 D6 1.85382 -0.00051 0.00000 -0.00719 -0.00726 1.84656 D7 1.78872 -0.00006 0.00000 -0.00733 -0.00726 1.78146 D8 -1.85990 -0.00038 0.00000 -0.00163 -0.00157 -1.86147 D9 -0.00501 -0.00056 0.00000 -0.00438 -0.00440 -0.00942 D10 -2.64637 0.00000 0.00000 -0.02470 -0.02475 -2.67113 D11 0.50503 -0.00006 0.00000 -0.03103 -0.03103 0.47400 D12 2.02261 0.00030 0.00000 0.01348 0.01347 2.03608 D13 0.02324 -0.00007 0.00000 -0.02310 -0.02318 0.00006 D14 -3.10853 -0.00012 0.00000 -0.02943 -0.02946 -3.13799 D15 -1.59096 0.00023 0.00000 0.01508 0.01504 -1.57591 D16 1.98426 0.00002 0.00000 -0.03055 -0.03065 1.95361 D17 -1.14751 -0.00004 0.00000 -0.03688 -0.03693 -1.18444 D18 1.19314 -0.00029 0.00000 0.00792 0.00796 1.20109 D19 -0.93017 0.00024 0.00000 0.01348 0.01348 -0.91669 D20 -2.98915 0.00006 0.00000 0.01298 0.01298 -2.97617 D21 -1.03152 -0.00079 0.00000 0.00278 0.00277 -1.02875 D22 3.12836 -0.00026 0.00000 0.00834 0.00829 3.13665 D23 1.06938 -0.00044 0.00000 0.00785 0.00780 1.07717 D24 -2.97989 0.00017 0.00000 0.00668 0.00687 -2.97303 D25 1.17998 0.00070 0.00000 0.01224 0.01239 1.19237 D26 -0.87900 0.00053 0.00000 0.01175 0.01189 -0.86710 D27 -0.02143 0.00063 0.00000 0.03054 0.03066 0.00923 D28 3.09822 0.00080 0.00000 0.05305 0.05304 -3.13193 D29 2.65057 0.00006 0.00000 0.03299 0.03314 2.68371 D30 -0.51297 0.00024 0.00000 0.05551 0.05552 -0.45745 D31 -1.96093 0.00030 0.00000 0.02444 0.02465 -1.93629 D32 1.15872 0.00048 0.00000 0.04696 0.04702 1.20574 D33 -1.07322 0.00026 0.00000 0.00745 0.00761 -1.06561 D34 -3.13268 0.00062 0.00000 0.00798 0.00802 -3.12466 D35 1.04050 0.00003 0.00000 0.00330 0.00336 1.04387 D36 2.97475 0.00016 0.00000 0.00997 0.01008 2.98483 D37 0.91528 0.00052 0.00000 0.01049 0.01049 0.92578 D38 -1.19472 -0.00007 0.00000 0.00582 0.00583 -1.18888 D39 0.87199 -0.00074 0.00000 0.00446 0.00451 0.87650 D40 -1.18747 -0.00038 0.00000 0.00498 0.00492 -1.18255 D41 2.98571 -0.00097 0.00000 0.00031 0.00026 2.98597 D42 -0.03679 0.00050 0.00000 0.04254 0.04252 0.00573 D43 3.09696 0.00056 0.00000 0.04768 0.04757 -3.13866 D44 1.58639 -0.00010 0.00000 0.03195 0.03151 1.61789 D45 0.11167 0.00015 0.00000 -0.02027 -0.02041 0.09126 D46 -1.78874 -0.00142 0.00000 -0.02338 -0.02354 -1.81228 D47 2.45784 0.00105 0.00000 -0.01487 -0.01457 2.44328 D48 0.03606 -0.00069 0.00000 -0.04516 -0.04524 -0.00917 D49 -3.08816 -0.00085 0.00000 -0.06303 -0.06294 3.13208 D50 -1.77012 -0.00034 0.00000 -0.00378 -0.00389 -1.77402 D51 -0.02504 0.00008 0.00000 0.00177 0.00182 -0.02322 D52 2.69923 0.00023 0.00000 0.01002 0.01009 2.70932 D53 1.20136 -0.00036 0.00000 -0.00270 -0.00277 1.19859 D54 2.94644 0.00006 0.00000 0.00284 0.00294 2.94938 D55 -0.61247 0.00022 0.00000 0.01110 0.01121 -0.60126 D56 2.95936 0.00010 0.00000 0.00889 0.00890 2.96826 D57 -0.00867 -0.00001 0.00000 0.00533 0.00532 -0.00335 D58 -0.01291 0.00015 0.00000 0.00793 0.00789 -0.00503 D59 -2.98095 0.00004 0.00000 0.00436 0.00431 -2.97664 D60 1.07444 -0.00030 0.00000 -0.04352 -0.04327 1.03117 D61 3.08052 -0.00006 0.00000 -0.03827 -0.03810 3.04242 D62 -1.10348 0.00016 0.00000 -0.03256 -0.03248 -1.13597 D63 2.80675 -0.00019 0.00000 -0.04828 -0.04816 2.75859 D64 -1.47036 0.00004 0.00000 -0.04303 -0.04299 -1.51335 D65 0.62883 0.00026 0.00000 -0.03732 -0.03737 0.59145 D66 -0.73090 -0.00026 0.00000 -0.04254 -0.04236 -0.77326 D67 1.27517 -0.00002 0.00000 -0.03729 -0.03719 1.23798 D68 -2.90882 0.00019 0.00000 -0.03158 -0.03157 -2.94040 D69 -0.77971 -0.00004 0.00000 0.02062 0.02114 -0.75857 D70 -2.79829 0.00009 0.00000 0.01693 0.01731 -2.78098 D71 1.42528 0.00016 0.00000 0.01640 0.01670 1.44197 D72 2.10014 0.00026 0.00000 0.04136 0.04133 2.14147 D73 -2.15531 0.00014 0.00000 0.04072 0.04073 -2.11458 D74 -0.06792 0.00041 0.00000 0.04339 0.04340 -0.02453 D75 -0.07314 0.00012 0.00000 0.04690 0.04694 -0.02620 D76 1.95460 0.00000 0.00000 0.04626 0.04633 2.00093 D77 -2.24120 0.00027 0.00000 0.04893 0.04900 -2.19220 D78 -2.10150 0.00020 0.00000 0.04621 0.04622 -2.05528 D79 -0.07376 0.00008 0.00000 0.04558 0.04561 -0.02814 D80 2.01362 0.00035 0.00000 0.04825 0.04828 2.06190 D81 1.19886 -0.00076 0.00000 -0.03155 -0.03145 1.16741 D82 2.98717 -0.00010 0.00000 -0.01707 -0.01708 2.97010 D83 -0.52839 -0.00006 0.00000 -0.02634 -0.02626 -0.55465 D84 -0.96810 -0.00057 0.00000 -0.02837 -0.02829 -0.99639 D85 0.82021 0.00009 0.00000 -0.01389 -0.01391 0.80630 D86 -2.69535 0.00013 0.00000 -0.02316 -0.02310 -2.71845 D87 -2.98047 -0.00043 0.00000 -0.02777 -0.02772 -3.00819 D88 -1.19216 0.00023 0.00000 -0.01329 -0.01335 -1.20551 D89 1.57546 0.00027 0.00000 -0.02257 -0.02253 1.55293 D90 -1.19060 0.00023 0.00000 -0.00427 -0.00426 -1.19486 D91 1.77729 0.00024 0.00000 -0.00119 -0.00116 1.77613 D92 0.59698 0.00005 0.00000 -0.00057 -0.00066 0.59632 D93 -2.71832 0.00007 0.00000 0.00251 0.00244 -2.71588 D94 -2.93361 -0.00016 0.00000 -0.01226 -0.01231 -2.94592 D95 0.03427 -0.00014 0.00000 -0.00918 -0.00921 0.02506 Item Value Threshold Converged? Maximum Force 0.007253 0.000450 NO RMS Force 0.001023 0.000300 NO Maximum Displacement 0.089400 0.001800 NO RMS Displacement 0.017278 0.001200 NO Predicted change in Energy=-4.802619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053007 -0.758786 2.744105 2 1 0 -0.905705 -1.416778 2.928125 3 6 0 -0.077762 0.650817 2.757296 4 1 0 -0.952721 1.277064 2.946420 5 6 0 1.320053 -1.172924 3.143002 6 6 0 1.277137 1.105639 3.171626 7 8 0 2.094989 -0.022009 3.388348 8 8 0 1.802114 2.192288 3.354228 9 8 0 1.886293 -2.243982 3.291166 10 6 0 -1.242390 -0.750801 0.393226 11 1 0 -2.183533 -1.315949 0.332932 12 6 0 -0.038131 -1.396867 0.670704 13 1 0 -0.013995 -2.483171 0.855824 14 6 0 1.244243 -0.785926 0.221263 15 1 0 2.099012 -1.179393 0.836283 16 1 0 1.428719 -1.134839 -0.833797 17 6 0 1.234838 0.736026 0.248183 18 1 0 2.068971 1.114765 0.899539 19 1 0 1.444077 1.125409 -0.787712 20 6 0 -0.066184 1.314807 0.687112 21 1 0 -0.068809 2.399583 0.883208 22 6 0 -1.255514 0.646502 0.398723 23 1 0 -2.207442 1.193791 0.339596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092662 0.000000 3 C 1.409882 2.233746 0.000000 4 H 2.234972 2.694314 1.092477 0.000000 5 C 1.488598 2.249364 2.329954 3.347624 0.000000 6 C 2.329837 3.344649 1.488047 2.247749 2.279146 7 O 2.360461 3.340860 2.360460 3.342369 1.409015 8 O 3.538724 4.532020 2.503277 2.931392 3.406120 9 O 2.503191 2.934505 3.538699 4.536145 1.220551 10 C 2.634640 2.642460 2.984914 3.273368 3.782271 11 H 3.265475 2.894485 3.765631 3.881873 4.493559 12 C 2.169414 2.418477 2.923772 3.628397 2.829677 13 H 2.557466 2.495351 3.666271 4.403540 2.954254 14 C 2.836958 3.513880 3.200530 4.063135 2.948233 15 H 2.906525 3.668853 3.431954 4.449712 2.434702 16 H 3.890799 4.436337 4.284157 5.077261 3.978466 17 C 3.181610 4.049516 2.832990 3.515484 3.468621 18 H 3.378670 4.401428 2.876625 3.653312 3.290521 19 H 4.273779 5.078546 3.886941 4.439750 4.555023 20 C 2.920819 3.631596 2.174092 2.427313 3.760566 21 H 3.665854 4.409840 2.563292 2.509620 4.449541 22 C 2.986917 3.282890 2.636282 2.641979 4.180302 23 H 3.773038 3.900010 3.267358 2.894269 5.089563 6 7 8 9 10 6 C 0.000000 7 O 1.409766 0.000000 8 O 1.220554 2.233843 0.000000 9 O 3.406658 2.233866 4.437517 0.000000 10 C 4.184960 4.543125 5.167040 4.518440 0.000000 11 H 5.089058 5.414388 6.109120 5.116237 1.099444 12 C 3.774529 3.718335 4.844567 3.359737 1.394502 13 H 4.462008 4.113248 5.603588 3.098258 2.173490 14 C 3.504817 3.367160 4.358492 3.458679 2.492820 15 H 3.369077 2.802247 4.218582 2.684223 3.397788 16 H 4.591964 4.416879 5.361787 4.295916 2.964438 17 C 2.947019 3.342920 3.477071 4.308664 2.892810 18 H 2.406130 2.736257 2.694024 4.127280 3.834293 19 H 3.962905 4.379467 4.292096 5.309011 3.483085 20 C 2.832149 3.708695 3.372538 4.822680 2.395113 21 H 2.953425 4.101446 3.106326 5.584208 3.397395 22 C 3.783400 4.539893 4.524770 5.156750 1.397376 23 H 4.491153 5.411467 5.114835 6.106449 2.171552 11 12 13 14 15 11 H 0.000000 12 C 2.173336 0.000000 13 H 2.518475 1.102229 0.000000 14 C 3.470309 1.489876 2.206008 0.000000 15 H 4.314186 2.154551 2.482945 1.124142 0.000000 16 H 3.800318 2.117506 2.598892 1.126465 1.800124 17 C 3.987862 2.519565 3.506001 1.522219 2.182084 18 H 4.930842 3.286417 4.157620 2.180106 2.295227 19 H 4.513936 3.268913 4.224812 2.170522 2.894549 20 C 3.395510 2.711869 3.802082 2.519388 3.306261 21 H 4.310457 3.802517 4.883139 3.508525 4.184582 22 C 2.171811 2.394024 3.397818 2.886542 3.844242 23 H 2.509863 3.395151 4.312511 3.980881 4.942090 16 17 18 19 20 16 H 0.000000 17 C 2.169887 0.000000 18 H 2.911202 1.124049 0.000000 19 H 2.260770 1.126267 1.799283 0.000000 20 C 3.247871 1.490069 2.155000 2.119402 0.000000 21 H 4.205097 2.206848 2.494218 2.589270 1.102361 22 C 3.449259 2.496503 3.394449 2.987435 1.394383 23 H 4.474487 3.473787 4.313639 3.822183 2.172648 21 22 23 21 H 0.000000 22 C 2.171701 0.000000 23 H 2.514597 1.099631 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 -0.285719 -0.697929 -1.104011 2 1 0 0.077684 -1.331079 -1.917010 3 6 0 -0.299733 0.711862 -1.096300 4 1 0 0.056308 1.363082 -1.897957 5 6 0 -1.413091 -1.148307 -0.242549 6 6 0 -1.439923 1.130673 -0.236737 7 8 0 -2.083344 -0.018306 0.266550 8 8 0 -1.911129 2.203109 0.106191 9 8 0 -1.853339 -2.234027 0.099709 10 6 0 2.313530 -0.667566 -0.674700 11 1 0 2.925124 -1.206563 -1.412408 12 6 0 1.386771 -1.345635 0.116486 13 1 0 1.236999 -2.431334 -0.000711 14 6 0 0.984434 -0.772691 1.431625 15 1 0 -0.011560 -1.186992 1.747926 16 1 0 1.731339 -1.131418 2.194759 17 6 0 0.948844 0.749040 1.446435 18 1 0 -0.074140 1.107379 1.744060 19 1 0 1.656240 1.127714 2.236799 20 6 0 1.355493 1.365815 0.152399 21 1 0 1.184960 2.451128 0.061762 22 6 0 2.299013 0.729572 -0.653373 23 1 0 2.901838 1.302875 -1.372479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198726 0.8805703 0.6752810 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 470.5115175023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000012 0.000605 0.003402 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503969556772E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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 -0.000049208 0.000262444 0.000420043 2 1 0.000092706 -0.000061648 0.000053560 3 6 0.000084571 -0.000295098 0.000266673 4 1 -0.000032584 -0.000041547 -0.000084353 5 6 -0.000271075 -0.000339832 -0.000444371 6 6 0.000071730 0.000227876 -0.000117400 7 8 0.000164265 0.000184910 -0.000172246 8 8 -0.000079443 -0.000047569 0.000121176 9 8 -0.000007007 -0.000042190 0.000315184 10 6 0.000431253 0.000220995 0.000086077 11 1 0.000008752 0.000039484 -0.000008445 12 6 -0.000176841 0.000295721 -0.000516625 13 1 -0.000108879 0.000020906 -0.000069230 14 6 0.000077997 -0.000116837 -0.000037243 15 1 -0.000169738 0.000331586 0.000192108 16 1 -0.000018247 -0.000001775 0.000094244 17 6 -0.000242098 -0.000025987 -0.000016175 18 1 -0.000018565 0.000019411 -0.000001542 19 1 -0.000158834 -0.000082843 0.000034573 20 6 -0.000179500 -0.000326980 -0.000232802 21 1 0.000101883 -0.000100051 -0.000046096 22 6 0.000405323 -0.000054378 0.000162909 23 1 0.000073538 -0.000066600 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516625 RMS 0.000189450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000541469 RMS 0.000094601 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 24 25 26 29 30 31 32 33 34 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06266 0.00112 0.00225 0.00708 0.01066 Eigenvalues --- 0.01626 0.01887 0.01947 0.02229 0.02675 Eigenvalues --- 0.02769 0.03040 0.03453 0.03504 0.03862 Eigenvalues --- 0.03959 0.04409 0.04872 0.05057 0.05685 Eigenvalues --- 0.06462 0.06683 0.07048 0.07345 0.07694 Eigenvalues --- 0.08338 0.08590 0.09175 0.09862 0.10244 Eigenvalues --- 0.11433 0.11702 0.12748 0.14030 0.15668 Eigenvalues --- 0.15884 0.17667 0.18855 0.20610 0.25090 Eigenvalues --- 0.26536 0.27383 0.28287 0.31343 0.31433 Eigenvalues --- 0.31559 0.31935 0.32639 0.32671 0.32806 Eigenvalues --- 0.33069 0.33238 0.34072 0.34234 0.34443 Eigenvalues --- 0.36974 0.39245 0.43036 0.45452 0.50084 Eigenvalues --- 0.57849 0.96478 1.017801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 D12 D4 D30 1 0.54715 0.49975 -0.15367 -0.15332 0.14659 D2 D29 D52 D55 R2 1 0.14356 0.14124 0.13381 0.13241 -0.13089 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01216 -0.01521 0.00028 -0.06266 2 R2 0.06502 -0.13089 -0.00007 0.00112 3 R3 -0.00216 -0.01003 -0.00030 0.00225 4 R4 -0.26129 0.54715 0.00026 0.00708 5 R5 0.01220 -0.01104 0.00001 0.01066 6 R6 0.00229 -0.01296 -0.00001 0.01626 7 R7 -0.28220 0.49975 0.00001 0.01887 8 R8 -0.00143 -0.00781 -0.00001 0.01947 9 R9 0.00063 -0.00172 -0.00003 0.02229 10 R10 0.34708 0.10760 -0.00006 0.02675 11 R11 -0.00786 -0.00930 0.00001 0.02769 12 R12 0.00064 -0.00698 -0.00008 0.03040 13 R13 -0.00267 0.00358 0.00003 0.03453 14 R14 0.05669 -0.08384 -0.00008 0.03504 15 R15 -0.03378 0.10153 -0.00002 0.03862 16 R16 0.00701 -0.00318 0.00005 0.03959 17 R17 0.02360 -0.00846 0.00011 0.04409 18 R18 0.01183 -0.00231 -0.00003 0.04872 19 R19 -0.00233 -0.00570 0.00008 0.05057 20 R20 0.00828 -0.00218 0.00018 0.05685 21 R21 -0.00125 0.00369 -0.00001 0.06462 22 R22 -0.00289 0.01012 0.00005 0.06683 23 R23 0.02672 0.00892 -0.00004 0.07048 24 R24 0.00699 0.00191 0.00005 0.07345 25 R25 0.05674 -0.08832 0.00014 0.07694 26 R26 -0.00270 0.00542 0.00017 0.08338 27 A1 -0.05560 0.04362 -0.00003 0.08590 28 A2 -0.02253 0.01377 -0.00002 0.09175 29 A3 0.12057 -0.09286 -0.00010 0.09862 30 A4 -0.01438 0.02407 0.00004 0.10244 31 A5 0.00118 -0.01029 0.00008 0.11433 32 A6 0.05455 -0.05477 -0.00008 0.11702 33 A7 -0.05614 0.05114 0.00009 0.12748 34 A8 -0.00688 0.01659 -0.00005 0.14030 35 A9 0.00643 -0.01648 0.00000 0.15668 36 A10 -0.02858 -0.00183 0.00005 0.15884 37 A11 0.11477 -0.09198 0.00013 0.17667 38 A12 0.05389 -0.01763 -0.00001 0.18855 39 A13 0.00815 -0.01892 -0.00016 0.20610 40 A14 -0.00270 0.00470 -0.00006 0.25090 41 A15 -0.04993 0.02740 -0.00009 0.26536 42 A16 -0.00545 0.01419 0.00005 0.27383 43 A17 0.05029 0.01531 0.00012 0.28287 44 A18 0.00959 -0.04564 -0.00004 0.31343 45 A19 0.00329 -0.01259 0.00004 0.31433 46 A20 -0.00287 -0.00047 -0.00005 0.31559 47 A21 -0.00043 0.01306 0.00003 0.31935 48 A22 0.00983 -0.00904 0.00009 0.32639 49 A23 -0.00617 0.01131 -0.00002 0.32671 50 A24 0.02825 -0.02272 -0.00002 0.32806 51 A25 -0.01885 0.01154 0.00001 0.33069 52 A26 0.06283 -0.05515 -0.00010 0.33238 53 A27 0.02097 -0.03575 0.00002 0.34072 54 A28 0.08601 -0.04965 0.00006 0.34234 55 A29 -0.01510 0.02526 -0.00006 0.34443 56 A30 -0.04891 0.03411 -0.00011 0.36974 57 A31 -0.00339 -0.00327 0.00005 0.39245 58 A32 -0.00293 -0.02471 -0.00022 0.43036 59 A33 0.00948 -0.00480 0.00016 0.45452 60 A34 -0.02611 0.02278 0.00080 0.50084 61 A35 -0.00473 0.01413 -0.00056 0.57849 62 A36 0.02308 -0.00167 -0.00009 0.96478 63 A37 0.00213 -0.00604 0.00001 1.01780 64 A38 -0.11282 0.08515 0.000001000.00000 65 A39 0.00565 0.00916 0.000001000.00000 66 A40 0.00045 -0.00423 0.000001000.00000 67 A41 -0.01190 0.00809 0.000001000.00000 68 A42 0.00495 -0.00998 0.000001000.00000 69 A43 -0.00313 0.00669 0.000001000.00000 70 A44 0.00509 -0.01167 0.000001000.00000 71 A45 0.06005 -0.04560 0.000001000.00000 72 A46 0.02542 -0.04152 0.000001000.00000 73 A47 0.07401 -0.02576 0.000001000.00000 74 A48 -0.00190 0.02489 0.000001000.00000 75 A49 -0.04556 0.02810 0.000001000.00000 76 A50 -0.01483 -0.00974 0.000001000.00000 77 A51 -0.01900 0.01308 0.000001000.00000 78 A52 0.02826 -0.02333 0.000001000.00000 79 A53 -0.00625 0.00740 0.000001000.00000 80 D1 0.00078 0.01291 0.000001000.00000 81 D2 -0.19015 0.14356 0.000001000.00000 82 D3 -0.12981 0.12386 0.000001000.00000 83 D4 0.19065 -0.15332 0.000001000.00000 84 D5 -0.00029 -0.02267 0.000001000.00000 85 D6 0.06006 -0.04237 0.000001000.00000 86 D7 0.13473 -0.09749 0.000001000.00000 87 D8 -0.05620 0.03316 0.000001000.00000 88 D9 0.00414 0.01346 0.000001000.00000 89 D10 0.19014 -0.12881 0.000001000.00000 90 D11 0.18992 -0.11669 0.000001000.00000 91 D12 0.15380 -0.15367 0.000001000.00000 92 D13 0.00110 0.03661 0.000001000.00000 93 D14 0.00088 0.04873 0.000001000.00000 94 D15 -0.03524 0.01175 0.000001000.00000 95 D16 0.01967 0.01101 0.000001000.00000 96 D17 0.01945 0.02313 0.000001000.00000 97 D18 -0.00974 -0.01085 0.000001000.00000 98 D19 -0.00867 -0.02166 0.000001000.00000 99 D20 -0.03156 0.00337 0.000001000.00000 100 D21 0.00225 -0.01876 0.000001000.00000 101 D22 0.00331 -0.02956 0.000001000.00000 102 D23 -0.01958 -0.00453 0.000001000.00000 103 D24 -0.00467 -0.01954 0.000001000.00000 104 D25 -0.00361 -0.03035 0.000001000.00000 105 D26 -0.02650 -0.00531 0.000001000.00000 106 D27 -0.00059 0.00168 0.000001000.00000 107 D28 -0.00030 0.00703 0.000001000.00000 108 D29 -0.18847 0.14124 0.000001000.00000 109 D30 -0.18818 0.14659 0.000001000.00000 110 D31 -0.02679 0.02156 0.000001000.00000 111 D32 -0.02650 0.02692 0.000001000.00000 112 D33 0.00820 -0.02299 0.000001000.00000 113 D34 -0.01084 -0.02716 0.000001000.00000 114 D35 -0.01265 -0.00700 0.000001000.00000 115 D36 0.02232 -0.03824 0.000001000.00000 116 D37 0.00328 -0.04241 0.000001000.00000 117 D38 0.00146 -0.02225 0.000001000.00000 118 D39 0.02415 -0.01692 0.000001000.00000 119 D40 0.00511 -0.02109 0.000001000.00000 120 D41 0.00330 -0.00093 0.000001000.00000 121 D42 -0.00144 -0.03549 0.000001000.00000 122 D43 -0.00126 -0.04508 0.000001000.00000 123 D44 -0.03684 -0.00131 0.000001000.00000 124 D45 0.05041 -0.01490 0.000001000.00000 125 D46 0.04043 0.00327 0.000001000.00000 126 D47 0.04837 -0.01151 0.000001000.00000 127 D48 0.00119 0.02146 0.000001000.00000 128 D49 0.00096 0.01723 0.000001000.00000 129 D50 -0.05547 0.04949 0.000001000.00000 130 D51 0.00505 -0.02208 0.000001000.00000 131 D52 -0.18398 0.13381 0.000001000.00000 132 D53 -0.03119 0.04809 0.000001000.00000 133 D54 0.02933 -0.02348 0.000001000.00000 134 D55 -0.15970 0.13241 0.000001000.00000 135 D56 0.00435 -0.02762 0.000001000.00000 136 D57 -0.01472 -0.00959 0.000001000.00000 137 D58 -0.01639 -0.02963 0.000001000.00000 138 D59 -0.03546 -0.01161 0.000001000.00000 139 D60 0.08213 -0.02869 0.000001000.00000 140 D61 0.08026 -0.02739 0.000001000.00000 141 D62 0.07332 -0.02418 0.000001000.00000 142 D63 0.19496 -0.11453 0.000001000.00000 143 D64 0.19309 -0.11323 0.000001000.00000 144 D65 0.18616 -0.11002 0.000001000.00000 145 D66 0.01259 0.04019 0.000001000.00000 146 D67 0.01072 0.04150 0.000001000.00000 147 D68 0.00378 0.04470 0.000001000.00000 148 D69 0.00664 -0.04966 0.000001000.00000 149 D70 -0.00045 -0.03937 0.000001000.00000 150 D71 -0.01241 -0.03939 0.000001000.00000 151 D72 -0.05734 0.02042 0.000001000.00000 152 D73 -0.04791 0.01112 0.000001000.00000 153 D74 -0.04885 -0.00140 0.000001000.00000 154 D75 -0.05206 0.03742 0.000001000.00000 155 D76 -0.04263 0.02813 0.000001000.00000 156 D77 -0.04357 0.01560 0.000001000.00000 157 D78 -0.06069 0.02482 0.000001000.00000 158 D79 -0.05126 0.01552 0.000001000.00000 159 D80 -0.05220 0.00300 0.000001000.00000 160 D81 -0.00200 0.04761 0.000001000.00000 161 D82 0.05898 -0.01746 0.000001000.00000 162 D83 -0.11407 0.09841 0.000001000.00000 163 D84 0.00176 0.02439 0.000001000.00000 164 D85 0.06274 -0.04067 0.000001000.00000 165 D86 -0.11031 0.07520 0.000001000.00000 166 D87 -0.00533 0.03925 0.000001000.00000 167 D88 0.05566 -0.02582 0.000001000.00000 168 D89 -0.11739 0.09005 0.000001000.00000 169 D90 0.04888 -0.02470 0.000001000.00000 170 D91 0.07152 -0.04590 0.000001000.00000 171 D92 0.15517 -0.08835 0.000001000.00000 172 D93 0.17781 -0.10955 0.000001000.00000 173 D94 -0.02338 0.04095 0.000001000.00000 174 D95 -0.00074 0.01975 0.000001000.00000 RFO step: Lambda0=1.243747959D-06 Lambda=-5.66463867D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00925786 RMS(Int)= 0.00008069 Iteration 2 RMS(Cart)= 0.00008721 RMS(Int)= 0.00003051 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06483 -0.00003 0.00000 -0.00022 -0.00022 2.06461 R2 2.66429 -0.00022 0.00000 0.00012 0.00012 2.66441 R3 2.81304 -0.00013 0.00000 -0.00133 -0.00134 2.81170 R4 4.09960 0.00025 0.00000 0.00222 0.00225 4.10184 R5 2.06448 -0.00001 0.00000 -0.00001 -0.00001 2.06448 R6 2.81200 0.00000 0.00000 -0.00016 -0.00017 2.81184 R7 4.10844 0.00010 0.00000 -0.00547 -0.00550 4.10294 R8 2.66265 0.00026 0.00000 0.00122 0.00122 2.66387 R9 2.30651 0.00007 0.00000 0.00016 0.00016 2.30667 R10 4.60092 -0.00005 0.00000 -0.05141 -0.05141 4.54951 R11 2.66407 0.00000 0.00000 -0.00020 -0.00023 2.66384 R12 2.30651 -0.00006 0.00000 0.00017 0.00017 2.30668 R13 2.07765 -0.00003 0.00000 0.00012 0.00012 2.07777 R14 2.63523 -0.00046 0.00000 -0.00103 -0.00103 2.63419 R15 2.64066 -0.00036 0.00000 -0.00178 -0.00178 2.63888 R16 2.08291 -0.00003 0.00000 0.00000 0.00000 2.08291 R17 2.81546 -0.00022 0.00000 -0.00121 -0.00123 2.81423 R18 2.12432 -0.00011 0.00000 -0.00015 -0.00011 2.12421 R19 2.12871 -0.00009 0.00000 -0.00059 -0.00059 2.12812 R20 2.87658 -0.00024 0.00000 -0.00072 -0.00069 2.87589 R21 2.12414 -0.00001 0.00000 0.00002 0.00002 2.12416 R22 2.12834 -0.00009 0.00000 -0.00036 -0.00036 2.12798 R23 2.81582 -0.00040 0.00000 -0.00187 -0.00185 2.81397 R24 2.08316 -0.00011 0.00000 -0.00058 -0.00058 2.08258 R25 2.63500 -0.00054 0.00000 -0.00171 -0.00171 2.63330 R26 2.07800 -0.00010 0.00000 -0.00042 -0.00042 2.07758 A1 2.19789 0.00000 0.00000 0.00178 0.00179 2.19968 A2 2.10267 -0.00005 0.00000 -0.00174 -0.00171 2.10096 A3 1.55999 0.00008 0.00000 0.00308 0.00308 1.56307 A4 1.86695 0.00006 0.00000 -0.00037 -0.00041 1.86654 A5 1.87877 -0.00009 0.00000 -0.00406 -0.00406 1.87471 A6 1.73955 -0.00002 0.00000 0.00131 0.00131 1.74086 A7 2.20037 -0.00007 0.00000 -0.00173 -0.00172 2.19865 A8 1.86733 0.00011 0.00000 0.00094 0.00095 1.86828 A9 1.87166 -0.00003 0.00000 0.00366 0.00365 1.87531 A10 2.10113 -0.00002 0.00000 0.00178 0.00177 2.10290 A11 1.56483 0.00003 0.00000 -0.00040 -0.00037 1.56446 A12 1.73851 -0.00006 0.00000 -0.00552 -0.00553 1.73298 A13 1.90362 -0.00007 0.00000 0.00005 0.00003 1.90365 A14 2.35262 0.00010 0.00000 0.00079 0.00075 2.35337 A15 1.61277 -0.00001 0.00000 -0.00011 -0.00019 1.61259 A16 2.02694 -0.00003 0.00000 -0.00082 -0.00078 2.02616 A17 1.56198 -0.00010 0.00000 -0.01782 -0.01780 1.54417 A18 1.53504 0.00013 0.00000 0.01895 0.01899 1.55402 A19 1.90344 -0.00009 0.00000 -0.00091 -0.00092 1.90252 A20 2.35379 0.00003 0.00000 0.00032 0.00033 2.35412 A21 2.02596 0.00006 0.00000 0.00058 0.00059 2.02655 A22 1.88339 -0.00001 0.00000 0.00022 0.00020 1.88359 A23 2.10831 0.00001 0.00000 -0.00070 -0.00069 2.10762 A24 2.10155 -0.00005 0.00000 -0.00054 -0.00053 2.10102 A25 2.06077 0.00004 0.00000 0.00121 0.00119 2.06195 A26 1.61880 0.00002 0.00000 0.00171 0.00173 1.62053 A27 1.70067 -0.00002 0.00000 0.00253 0.00257 1.70324 A28 1.74529 -0.00001 0.00000 -0.00624 -0.00629 1.73900 A29 2.10474 0.00000 0.00000 -0.00261 -0.00261 2.10213 A30 2.08667 -0.00004 0.00000 0.00294 0.00294 2.08961 A31 2.02189 0.00004 0.00000 0.00039 0.00039 2.02229 A32 1.92400 0.00003 0.00000 -0.00034 -0.00038 1.92362 A33 1.87181 -0.00001 0.00000 0.00201 0.00207 1.87388 A34 1.98159 -0.00006 0.00000 -0.00086 -0.00097 1.98062 A35 1.85405 0.00004 0.00000 0.00020 0.00016 1.85422 A36 1.92301 0.00001 0.00000 -0.00205 -0.00193 1.92108 A37 1.90420 -0.00001 0.00000 0.00126 0.00126 1.90546 A38 1.84849 0.00008 0.00000 0.01924 0.01927 1.86776 A39 1.92042 0.00003 0.00000 0.00007 0.00010 1.92053 A40 1.90525 -0.00004 0.00000 -0.00032 -0.00030 1.90495 A41 1.98118 0.00003 0.00000 0.00100 0.00091 1.98209 A42 1.85315 0.00005 0.00000 0.00237 0.00235 1.85551 A43 1.92448 -0.00005 0.00000 -0.00097 -0.00095 1.92353 A44 1.87429 -0.00002 0.00000 -0.00209 -0.00205 1.87223 A45 1.73809 0.00003 0.00000 0.00471 0.00467 1.74276 A46 1.70232 -0.00003 0.00000 0.00082 0.00082 1.70314 A47 1.61683 0.00003 0.00000 -0.00058 -0.00054 1.61629 A48 2.02273 -0.00003 0.00000 -0.00123 -0.00121 2.02152 A49 2.09167 -0.00002 0.00000 -0.00236 -0.00238 2.08929 A50 2.10180 0.00004 0.00000 0.00172 0.00171 2.10351 A51 2.06242 0.00007 0.00000 -0.00090 -0.00092 2.06150 A52 2.10087 -0.00005 0.00000 0.00050 0.00052 2.10138 A53 2.10709 -0.00001 0.00000 0.00071 0.00071 2.10781 D1 -0.00757 -0.00003 0.00000 0.00051 0.00051 -0.00707 D2 2.63268 0.00001 0.00000 0.00320 0.00320 2.63588 D3 -1.79845 -0.00002 0.00000 -0.00112 -0.00114 -1.79959 D4 -2.64575 -0.00004 0.00000 0.00182 0.00181 -2.64394 D5 -0.00550 0.00000 0.00000 0.00451 0.00450 -0.00099 D6 1.84656 -0.00003 0.00000 0.00019 0.00016 1.84672 D7 1.78146 0.00000 0.00000 0.00216 0.00217 1.78363 D8 -1.86147 0.00004 0.00000 0.00485 0.00486 -1.85661 D9 -0.00942 0.00001 0.00000 0.00053 0.00052 -0.00889 D10 -2.67113 -0.00004 0.00000 -0.01040 -0.01041 -2.68154 D11 0.47400 -0.00010 0.00000 -0.01813 -0.01812 0.45588 D12 2.03608 0.00007 0.00000 0.00851 0.00851 2.04459 D13 0.00006 -0.00002 0.00000 -0.01044 -0.01044 -0.01037 D14 -3.13799 -0.00008 0.00000 -0.01816 -0.01815 3.12705 D15 -1.57591 0.00009 0.00000 0.00847 0.00848 -1.56744 D16 1.95361 -0.00011 0.00000 -0.01445 -0.01446 1.93915 D17 -1.18444 -0.00017 0.00000 -0.02218 -0.02217 -1.20661 D18 1.20109 0.00007 0.00000 0.00308 0.00309 1.20419 D19 -0.91669 0.00006 0.00000 0.00508 0.00508 -0.91161 D20 -2.97617 0.00003 0.00000 0.00551 0.00551 -2.97066 D21 -1.02875 0.00006 0.00000 0.00090 0.00091 -1.02784 D22 3.13665 0.00005 0.00000 0.00290 0.00289 3.13954 D23 1.07717 0.00003 0.00000 0.00333 0.00332 1.08049 D24 -2.97303 0.00003 0.00000 0.00202 0.00207 -2.97096 D25 1.19237 0.00003 0.00000 0.00402 0.00405 1.19642 D26 -0.86710 0.00000 0.00000 0.00444 0.00448 -0.86263 D27 0.00923 0.00002 0.00000 0.00281 0.00282 0.01205 D28 -3.13193 0.00005 0.00000 0.00513 0.00512 -3.12681 D29 2.68371 0.00004 0.00000 0.00412 0.00414 2.68785 D30 -0.45745 0.00007 0.00000 0.00644 0.00644 -0.45101 D31 -1.93629 0.00003 0.00000 0.00071 0.00075 -1.93554 D32 1.20574 0.00007 0.00000 0.00303 0.00305 1.20879 D33 -1.06561 -0.00004 0.00000 0.00210 0.00214 -1.06347 D34 -3.12466 -0.00001 0.00000 0.00204 0.00205 -3.12261 D35 1.04387 -0.00005 0.00000 0.00028 0.00030 1.04416 D36 2.98483 0.00002 0.00000 0.00325 0.00328 2.98811 D37 0.92578 0.00006 0.00000 0.00319 0.00319 0.92897 D38 -1.18888 0.00001 0.00000 0.00144 0.00144 -1.18745 D39 0.87650 0.00005 0.00000 0.00203 0.00206 0.87856 D40 -1.18255 0.00008 0.00000 0.00197 0.00197 -1.18058 D41 2.98597 0.00004 0.00000 0.00022 0.00022 2.98619 D42 0.00573 0.00003 0.00000 0.01218 0.01219 0.01792 D43 -3.13866 0.00008 0.00000 0.01828 0.01828 -3.12038 D44 1.61789 -0.00002 0.00000 0.00590 0.00584 1.62374 D45 0.09126 -0.00010 0.00000 -0.01185 -0.01190 0.07937 D46 -1.81228 -0.00003 0.00000 -0.01115 -0.01125 -1.82353 D47 2.44328 0.00000 0.00000 -0.01060 -0.01052 2.43275 D48 -0.00917 -0.00003 0.00000 -0.00935 -0.00935 -0.01853 D49 3.13208 -0.00005 0.00000 -0.01118 -0.01117 3.12091 D50 -1.77402 0.00001 0.00000 -0.00295 -0.00298 -1.77700 D51 -0.02322 -0.00001 0.00000 0.00065 0.00066 -0.02256 D52 2.70932 0.00001 0.00000 0.00276 0.00278 2.71210 D53 1.19859 0.00001 0.00000 -0.00324 -0.00325 1.19534 D54 2.94938 0.00000 0.00000 0.00036 0.00040 2.94978 D55 -0.60126 0.00001 0.00000 0.00247 0.00251 -0.59874 D56 2.96826 0.00004 0.00000 0.00538 0.00538 2.97365 D57 -0.00335 -0.00001 0.00000 0.00327 0.00326 -0.00009 D58 -0.00503 0.00003 0.00000 0.00568 0.00567 0.00064 D59 -2.97664 -0.00002 0.00000 0.00357 0.00355 -2.97309 D60 1.03117 -0.00010 0.00000 -0.02232 -0.02224 1.00893 D61 3.04242 -0.00004 0.00000 -0.02114 -0.02110 3.02132 D62 -1.13597 -0.00009 0.00000 -0.01871 -0.01869 -1.15465 D63 2.75859 -0.00009 0.00000 -0.02327 -0.02322 2.73537 D64 -1.51335 -0.00003 0.00000 -0.02209 -0.02207 -1.53543 D65 0.59145 -0.00008 0.00000 -0.01966 -0.01966 0.57179 D66 -0.77326 -0.00008 0.00000 -0.02197 -0.02192 -0.79518 D67 1.23798 -0.00002 0.00000 -0.02080 -0.02077 1.21721 D68 -2.94040 -0.00007 0.00000 -0.01836 -0.01836 -2.95876 D69 -0.75857 0.00005 0.00000 0.01225 0.01238 -0.74620 D70 -2.78098 0.00002 0.00000 0.00995 0.01004 -2.77095 D71 1.44197 0.00000 0.00000 0.00941 0.00946 1.45143 D72 2.14147 0.00003 0.00000 0.02518 0.02516 2.16664 D73 -2.11458 0.00009 0.00000 0.02789 0.02789 -2.08669 D74 -0.02453 0.00005 0.00000 0.02566 0.02566 0.00113 D75 -0.02620 0.00003 0.00000 0.02786 0.02787 0.00167 D76 2.00093 0.00009 0.00000 0.03057 0.03059 2.03153 D77 -2.19220 0.00005 0.00000 0.02834 0.02837 -2.16383 D78 -2.05528 -0.00002 0.00000 0.02805 0.02804 -2.02723 D79 -0.02814 0.00003 0.00000 0.03076 0.03077 0.00262 D80 2.06190 0.00000 0.00000 0.02853 0.02854 2.09044 D81 1.16741 0.00005 0.00000 -0.01721 -0.01719 1.15022 D82 2.97010 0.00002 0.00000 -0.01408 -0.01408 2.95602 D83 -0.55465 0.00000 0.00000 -0.01877 -0.01876 -0.57341 D84 -0.99639 0.00002 0.00000 -0.01729 -0.01727 -1.01365 D85 0.80630 0.00000 0.00000 -0.01416 -0.01416 0.79214 D86 -2.71845 -0.00003 0.00000 -0.01886 -0.01884 -2.73728 D87 -3.00819 0.00000 0.00000 -0.01843 -0.01843 -3.02662 D88 -1.20551 -0.00002 0.00000 -0.01530 -0.01532 -1.22082 D89 1.55293 -0.00005 0.00000 -0.02000 -0.01999 1.53294 D90 -1.19486 -0.00006 0.00000 -0.00296 -0.00296 -1.19782 D91 1.77613 -0.00002 0.00000 -0.00086 -0.00086 1.77527 D92 0.59632 -0.00002 0.00000 0.00178 0.00174 0.59806 D93 -2.71588 0.00002 0.00000 0.00387 0.00385 -2.71203 D94 -2.94592 -0.00006 0.00000 -0.00384 -0.00386 -2.94978 D95 0.02506 -0.00002 0.00000 -0.00174 -0.00175 0.02331 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.050705 0.001800 NO RMS Displacement 0.009256 0.001200 NO Predicted change in Energy=-2.816515D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053259 -0.763245 2.744090 2 1 0 -0.904828 -1.422110 2.929523 3 6 0 -0.077112 0.646441 2.756653 4 1 0 -0.952332 1.271777 2.947558 5 6 0 1.319169 -1.177297 3.142598 6 6 0 1.279541 1.101992 3.164071 7 8 0 2.098768 -0.025822 3.373827 8 8 0 1.804191 2.188738 3.347632 9 8 0 1.881583 -2.248175 3.306508 10 6 0 -1.241481 -0.746323 0.389673 11 1 0 -2.182378 -1.311364 0.323651 12 6 0 -0.038845 -1.394185 0.667260 13 1 0 -0.018541 -2.481690 0.845658 14 6 0 1.247043 -0.783343 0.230043 15 1 0 2.093666 -1.165462 0.863114 16 1 0 1.450499 -1.142219 -0.817827 17 6 0 1.230823 0.738368 0.242939 18 1 0 2.070443 1.127096 0.881246 19 1 0 1.423683 1.118610 -0.799305 20 6 0 -0.066285 1.316133 0.691362 21 1 0 -0.065907 2.400140 0.889989 22 6 0 -1.255648 0.649979 0.402501 23 1 0 -2.207537 1.197232 0.346632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092547 0.000000 3 C 1.409944 2.234704 0.000000 4 H 2.234065 2.694366 1.092474 0.000000 5 C 1.487887 2.247554 2.329072 3.346001 0.000000 6 C 2.330633 3.346277 1.487959 2.248769 2.279735 7 O 2.360420 3.341948 2.359512 3.342855 1.409658 8 O 3.539574 4.533412 2.503445 2.932456 3.406974 9 O 2.502987 2.930629 3.538026 4.533208 1.220637 10 C 2.637316 2.649691 2.982975 3.270949 3.784345 11 H 3.269878 2.904301 3.766250 3.882076 4.497251 12 C 2.170603 2.422507 2.920819 3.625131 2.831703 13 H 2.560918 2.500141 3.666134 4.402097 2.960885 14 C 2.830480 3.510806 3.190835 4.055324 2.939962 15 H 2.882557 3.650600 3.403051 4.423024 2.407494 16 H 3.884863 4.434922 4.278996 5.077312 3.962757 17 C 3.187391 4.055417 2.835120 3.516483 3.476435 18 H 3.399071 4.421100 2.891397 3.664389 3.314868 19 H 4.275323 5.077538 3.888467 4.439358 4.562972 20 C 2.921930 3.634624 2.171182 2.424349 3.761015 21 H 3.666723 4.412832 2.561254 2.508494 4.448678 22 C 2.987638 3.286711 2.632678 2.637413 4.180521 23 H 3.772557 3.902477 3.263477 2.888929 5.088563 6 7 8 9 10 6 C 0.000000 7 O 1.409643 0.000000 8 O 1.220643 2.234219 0.000000 9 O 3.406811 2.233955 4.437778 0.000000 10 C 4.179605 4.536691 5.161416 4.529571 0.000000 11 H 5.086959 5.411507 6.106382 5.127457 1.099508 12 C 3.768701 3.710433 4.839268 3.373865 1.393956 13 H 4.461259 4.111682 5.603135 3.117816 2.171406 14 C 3.487702 3.344048 4.343160 3.465978 2.493913 15 H 3.331448 2.757261 4.184170 2.680936 3.394558 16 H 4.573972 4.385951 5.345224 4.291749 2.976834 17 C 2.944080 3.337630 3.474398 4.327630 2.887581 18 H 2.416080 2.746449 2.698339 4.160531 3.836689 19 H 3.966031 4.379555 4.299657 5.329411 3.463343 20 C 2.823365 3.699177 3.363910 4.830886 2.392870 21 H 2.943954 4.091523 3.095475 5.589196 3.395956 22 C 3.775946 4.531842 4.517100 5.164762 1.396433 23 H 4.484054 5.404076 5.107156 6.111677 2.170835 11 12 13 14 15 11 H 0.000000 12 C 2.172478 0.000000 13 H 2.514825 1.102228 0.000000 14 C 3.471094 1.489226 2.205690 0.000000 15 H 4.312407 2.153665 2.488811 1.124084 0.000000 16 H 3.811742 2.118281 2.592189 1.126152 1.799936 17 C 3.982192 2.517914 3.506132 1.521853 2.180295 18 H 4.933912 3.294199 4.169947 2.179870 2.292747 19 H 4.491045 3.256370 4.212847 2.169836 2.903361 20 C 3.393641 2.710564 3.801256 2.519016 3.294419 21 H 4.309925 3.800953 4.882261 3.506270 4.168692 22 C 2.170694 2.393599 3.396200 2.889224 3.837433 23 H 2.508828 3.394329 4.309895 3.983766 4.934513 16 17 18 19 20 16 H 0.000000 17 C 2.170275 0.000000 18 H 2.901891 1.124058 0.000000 19 H 2.261065 1.126079 1.800729 0.000000 20 C 3.259107 1.489087 2.153461 2.116863 0.000000 21 H 4.214787 2.204918 2.486907 2.591315 1.102055 22 C 3.467622 2.493152 3.394071 2.973680 1.393480 23 H 4.495578 3.470392 4.311826 3.808558 2.172081 21 22 23 21 H 0.000000 22 C 2.171680 0.000000 23 H 2.515712 1.099409 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 -0.291216 -0.704360 -1.101586 2 1 0 0.065436 -1.345670 -1.911018 3 6 0 -0.292504 0.705582 -1.099758 4 1 0 0.068927 1.348688 -1.905538 5 6 0 -1.422776 -1.140156 -0.239345 6 6 0 -1.425166 1.139577 -0.237929 7 8 0 -2.074651 -0.001282 0.275594 8 8 0 -1.887562 2.218026 0.098383 9 8 0 -1.883602 -2.219750 0.095428 10 6 0 2.309912 -0.686505 -0.666553 11 1 0 2.921797 -1.234608 -1.397374 12 6 0 1.377156 -1.354003 0.125612 13 1 0 1.225368 -2.440059 0.014490 14 6 0 0.966797 -0.770993 1.433090 15 1 0 -0.042996 -1.163036 1.733398 16 1 0 1.692687 -1.142927 2.209599 17 6 0 0.960307 0.750813 1.443139 18 1 0 -0.052446 1.129630 1.750283 19 1 0 1.685166 1.118087 2.222717 20 6 0 1.363825 1.356466 0.144009 21 1 0 1.199399 2.442014 0.048743 22 6 0 2.302731 0.709879 -0.657344 23 1 0 2.908776 1.274130 -1.380552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203046 0.8816717 0.6758384 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 470.6439011171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001964 0.000312 0.004345 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504132141821E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 -0.000178168 0.000369893 0.000244524 2 1 -0.000074280 0.000033716 -0.000078158 3 6 -0.000196164 -0.000025016 0.000143209 4 1 -0.000000532 0.000064748 0.000091379 5 6 0.000334969 -0.000361978 0.000220324 6 6 0.000138084 0.000047537 0.000044188 7 8 0.000109285 0.000016100 0.000131101 8 8 -0.000127607 -0.000249037 -0.000058461 9 8 -0.000039978 0.000153077 -0.000038045 10 6 -0.000310484 -0.000651248 0.000005834 11 1 -0.000022437 -0.000017744 0.000003013 12 6 -0.000126670 -0.000438765 -0.000154081 13 1 0.000037141 -0.000040094 0.000044545 14 6 0.000321598 -0.000035806 -0.000082207 15 1 0.000093563 0.000073371 -0.000095950 16 1 -0.000050183 0.000019677 -0.000039613 17 6 0.000573722 0.000022732 -0.000105171 18 1 0.000079832 -0.000046244 -0.000045346 19 1 0.000097532 0.000034980 -0.000086017 20 6 0.000117807 0.000521827 -0.000011810 21 1 -0.000050853 0.000179132 0.000082150 22 6 -0.000615804 0.000302000 -0.000224970 23 1 -0.000110374 0.000027144 0.000009562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651248 RMS 0.000204836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000779530 RMS 0.000127692 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 24 25 26 29 30 31 32 33 34 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06387 0.00141 0.00322 0.00757 0.01021 Eigenvalues --- 0.01637 0.01884 0.01947 0.02221 0.02676 Eigenvalues --- 0.02736 0.03020 0.03438 0.03492 0.03859 Eigenvalues --- 0.03959 0.04399 0.04871 0.05060 0.05675 Eigenvalues --- 0.06466 0.06640 0.07040 0.07339 0.07685 Eigenvalues --- 0.08312 0.08590 0.09165 0.09866 0.10239 Eigenvalues --- 0.11361 0.11681 0.12751 0.14025 0.15672 Eigenvalues --- 0.15886 0.17657 0.18858 0.20613 0.25093 Eigenvalues --- 0.26551 0.27421 0.28297 0.31343 0.31433 Eigenvalues --- 0.31562 0.31941 0.32645 0.32672 0.32822 Eigenvalues --- 0.33069 0.33233 0.34071 0.34239 0.34438 Eigenvalues --- 0.37059 0.39347 0.43031 0.45577 0.50590 Eigenvalues --- 0.57901 0.96496 1.019991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 D4 D30 D12 1 0.54869 0.49735 -0.15762 0.15662 -0.15444 D29 D2 D52 D55 R2 1 0.14403 0.14236 0.13542 0.13425 -0.13084 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01189 -0.01510 0.00033 -0.06387 2 R2 0.06397 -0.13084 -0.00004 0.00141 3 R3 -0.00221 -0.00797 0.00014 0.00322 4 R4 -0.25505 0.54869 -0.00009 0.00757 5 R5 0.01190 -0.01053 0.00004 0.01021 6 R6 0.00198 -0.01064 0.00008 0.01637 7 R7 -0.27535 0.49735 0.00000 0.01884 8 R8 -0.00145 -0.00738 0.00001 0.01947 9 R9 0.00064 -0.00188 -0.00005 0.02221 10 R10 0.35847 0.08461 0.00004 0.02676 11 R11 -0.00779 -0.00862 -0.00002 0.02736 12 R12 0.00066 -0.00737 0.00001 0.03020 13 R13 -0.00261 0.00361 0.00002 0.03438 14 R14 0.05607 -0.08473 -0.00003 0.03492 15 R15 -0.03327 0.10273 0.00000 0.03859 16 R16 0.00685 -0.00324 -0.00001 0.03959 17 R17 0.02356 -0.00848 0.00003 0.04399 18 R18 0.01167 -0.00105 -0.00001 0.04871 19 R19 -0.00218 -0.00594 0.00004 0.05060 20 R20 0.00823 -0.00233 -0.00002 0.05675 21 R21 -0.00121 0.00383 -0.00001 0.06466 22 R22 -0.00278 0.00958 -0.00010 0.06640 23 R23 0.02608 0.00955 0.00001 0.07040 24 R24 0.00688 0.00248 -0.00005 0.07339 25 R25 0.05591 -0.08554 0.00001 0.07685 26 R26 -0.00259 0.00588 0.00006 0.08312 27 A1 -0.05511 0.04481 0.00015 0.08590 28 A2 -0.02250 0.01322 -0.00004 0.09165 29 A3 0.11981 -0.09082 0.00016 0.09866 30 A4 -0.01399 0.02385 -0.00004 0.10239 31 A5 0.00116 -0.01134 0.00005 0.11361 32 A6 0.05325 -0.05676 0.00001 0.11681 33 A7 -0.05536 0.05005 0.00009 0.12751 34 A8 -0.00684 0.01642 -0.00005 0.14025 35 A9 0.00580 -0.01502 -0.00003 0.15672 36 A10 -0.02809 0.00011 0.00000 0.15886 37 A11 0.11417 -0.09067 0.00007 0.17657 38 A12 0.05331 -0.02274 -0.00007 0.18858 39 A13 0.00783 -0.01805 0.00013 0.20613 40 A14 -0.00222 0.00493 0.00003 0.25093 41 A15 -0.04747 0.02979 0.00026 0.26551 42 A16 -0.00560 0.01314 0.00000 0.27421 43 A17 0.05138 0.01618 -0.00013 0.28297 44 A18 0.00602 -0.04401 0.00006 0.31343 45 A19 0.00325 -0.01204 -0.00004 0.31433 46 A20 -0.00274 -0.00025 0.00001 0.31562 47 A21 -0.00051 0.01227 0.00000 0.31941 48 A22 0.00980 -0.00958 -0.00011 0.32645 49 A23 -0.00609 0.01052 0.00000 0.32672 50 A24 0.02776 -0.02212 0.00004 0.32822 51 A25 -0.01866 0.01176 -0.00003 0.33069 52 A26 0.06168 -0.05463 0.00005 0.33233 53 A27 0.01863 -0.03389 -0.00003 0.34071 54 A28 0.08747 -0.05180 -0.00011 0.34239 55 A29 -0.01464 0.02349 -0.00006 0.34438 56 A30 -0.04848 0.03494 0.00042 0.37059 57 A31 -0.00318 -0.00274 -0.00047 0.39347 58 A32 -0.00288 -0.02409 0.00008 0.43031 59 A33 0.00883 -0.00548 -0.00040 0.45577 60 A34 -0.02530 0.02272 -0.00095 0.50590 61 A35 -0.00480 0.01273 0.00094 0.57901 62 A36 0.02315 -0.00267 -0.00011 0.96496 63 A37 0.00184 -0.00359 -0.00028 1.01999 64 A38 -0.11716 0.09071 0.000001000.00000 65 A39 0.00553 0.00947 0.000001000.00000 66 A40 0.00052 -0.00230 0.000001000.00000 67 A41 -0.01181 0.00866 0.000001000.00000 68 A42 0.00456 -0.01001 0.000001000.00000 69 A43 -0.00271 0.00535 0.000001000.00000 70 A44 0.00497 -0.01316 0.000001000.00000 71 A45 0.05983 -0.04338 0.000001000.00000 72 A46 0.02367 -0.03825 0.000001000.00000 73 A47 0.07351 -0.02736 0.000001000.00000 74 A48 -0.00203 0.02340 0.000001000.00000 75 A49 -0.04522 0.02732 0.000001000.00000 76 A50 -0.01491 -0.00837 0.000001000.00000 77 A51 -0.01893 0.01263 0.000001000.00000 78 A52 0.02791 -0.02294 0.000001000.00000 79 A53 -0.00627 0.00734 0.000001000.00000 80 D1 0.00025 0.00913 0.000001000.00000 81 D2 -0.18867 0.14236 0.000001000.00000 82 D3 -0.12917 0.11744 0.000001000.00000 83 D4 0.18820 -0.15762 0.000001000.00000 84 D5 -0.00073 -0.02439 0.000001000.00000 85 D6 0.05878 -0.04930 0.000001000.00000 86 D7 0.13363 -0.09903 0.000001000.00000 87 D8 -0.05530 0.03420 0.000001000.00000 88 D9 0.00421 0.00929 0.000001000.00000 89 D10 0.18875 -0.12769 0.000001000.00000 90 D11 0.18932 -0.12225 0.000001000.00000 91 D12 0.15044 -0.15444 0.000001000.00000 92 D13 0.00207 0.03842 0.000001000.00000 93 D14 0.00265 0.04386 0.000001000.00000 94 D15 -0.03623 0.01168 0.000001000.00000 95 D16 0.02015 0.01088 0.000001000.00000 96 D17 0.02073 0.01632 0.000001000.00000 97 D18 -0.01010 -0.00591 0.000001000.00000 98 D19 -0.00925 -0.01497 0.000001000.00000 99 D20 -0.03193 0.00930 0.000001000.00000 100 D21 0.00192 -0.01583 0.000001000.00000 101 D22 0.00277 -0.02489 0.000001000.00000 102 D23 -0.01991 -0.00062 0.000001000.00000 103 D24 -0.00466 -0.01547 0.000001000.00000 104 D25 -0.00381 -0.02453 0.000001000.00000 105 D26 -0.02648 -0.00027 0.000001000.00000 106 D27 -0.00083 0.00282 0.000001000.00000 107 D28 -0.00063 0.01540 0.000001000.00000 108 D29 -0.18711 0.14403 0.000001000.00000 109 D30 -0.18691 0.15662 0.000001000.00000 110 D31 -0.02613 0.02324 0.000001000.00000 111 D32 -0.02594 0.03582 0.000001000.00000 112 D33 0.00779 -0.01843 0.000001000.00000 113 D34 -0.01096 -0.02208 0.000001000.00000 114 D35 -0.01244 -0.00342 0.000001000.00000 115 D36 0.02102 -0.03301 0.000001000.00000 116 D37 0.00227 -0.03666 0.000001000.00000 117 D38 0.00079 -0.01800 0.000001000.00000 118 D39 0.02345 -0.01413 0.000001000.00000 119 D40 0.00470 -0.01778 0.000001000.00000 120 D41 0.00322 0.00088 0.000001000.00000 121 D42 -0.00238 -0.03684 0.000001000.00000 122 D43 -0.00284 -0.04113 0.000001000.00000 123 D44 -0.03500 0.00052 0.000001000.00000 124 D45 0.05321 -0.01385 0.000001000.00000 125 D46 0.04292 0.00407 0.000001000.00000 126 D47 0.05039 -0.01024 0.000001000.00000 127 D48 0.00197 0.02152 0.000001000.00000 128 D49 0.00181 0.01158 0.000001000.00000 129 D50 -0.05244 0.04874 0.000001000.00000 130 D51 0.00447 -0.02034 0.000001000.00000 131 D52 -0.18246 0.13542 0.000001000.00000 132 D53 -0.02970 0.04757 0.000001000.00000 133 D54 0.02721 -0.02152 0.000001000.00000 134 D55 -0.15972 0.13425 0.000001000.00000 135 D56 0.00165 -0.02733 0.000001000.00000 136 D57 -0.01567 -0.00832 0.000001000.00000 137 D58 -0.01761 -0.02943 0.000001000.00000 138 D59 -0.03493 -0.01043 0.000001000.00000 139 D60 0.08514 -0.03311 0.000001000.00000 140 D61 0.08286 -0.03358 0.000001000.00000 141 D62 0.07555 -0.02774 0.000001000.00000 142 D63 0.19820 -0.11981 0.000001000.00000 143 D64 0.19592 -0.12028 0.000001000.00000 144 D65 0.18860 -0.11444 0.000001000.00000 145 D66 0.01754 0.03451 0.000001000.00000 146 D67 0.01526 0.03404 0.000001000.00000 147 D68 0.00795 0.03988 0.000001000.00000 148 D69 0.00263 -0.04944 0.000001000.00000 149 D70 -0.00369 -0.03788 0.000001000.00000 150 D71 -0.01530 -0.03946 0.000001000.00000 151 D72 -0.06090 0.02496 0.000001000.00000 152 D73 -0.05196 0.01693 0.000001000.00000 153 D74 -0.05293 0.00423 0.000001000.00000 154 D75 -0.05638 0.04200 0.000001000.00000 155 D76 -0.04744 0.03396 0.000001000.00000 156 D77 -0.04841 0.02127 0.000001000.00000 157 D78 -0.06480 0.03023 0.000001000.00000 158 D79 -0.05587 0.02220 0.000001000.00000 159 D80 -0.05683 0.00950 0.000001000.00000 160 D81 0.00037 0.04348 0.000001000.00000 161 D82 0.05923 -0.01699 0.000001000.00000 162 D83 -0.11068 0.09479 0.000001000.00000 163 D84 0.00389 0.02047 0.000001000.00000 164 D85 0.06276 -0.03999 0.000001000.00000 165 D86 -0.10715 0.07179 0.000001000.00000 166 D87 -0.00286 0.03686 0.000001000.00000 167 D88 0.05601 -0.02360 0.000001000.00000 168 D89 -0.11390 0.08818 0.000001000.00000 169 D90 0.04869 -0.02549 0.000001000.00000 170 D91 0.06950 -0.04761 0.000001000.00000 171 D92 0.15416 -0.08748 0.000001000.00000 172 D93 0.17497 -0.10960 0.000001000.00000 173 D94 -0.02140 0.03722 0.000001000.00000 174 D95 -0.00059 0.01511 0.000001000.00000 RFO step: Lambda0=1.677456532D-06 Lambda=-1.50528811D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00509262 RMS(Int)= 0.00001386 Iteration 2 RMS(Cart)= 0.00001592 RMS(Int)= 0.00000624 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06461 0.00002 0.00000 0.00011 0.00011 2.06472 R2 2.66441 0.00004 0.00000 0.00037 0.00037 2.66478 R3 2.81170 0.00040 0.00000 0.00063 0.00062 2.81232 R4 4.10184 0.00029 0.00000 -0.00165 -0.00166 4.10018 R5 2.06448 0.00005 0.00000 0.00019 0.00019 2.06467 R6 2.81184 0.00007 0.00000 0.00029 0.00029 2.81213 R7 4.10294 0.00033 0.00000 -0.00120 -0.00119 4.10175 R8 2.66387 0.00000 0.00000 -0.00017 -0.00016 2.66370 R9 2.30667 -0.00016 0.00000 -0.00023 -0.00023 2.30644 R10 4.54951 0.00017 0.00000 0.01659 0.01660 4.56610 R11 2.66384 0.00004 0.00000 0.00003 0.00003 2.66387 R12 2.30668 -0.00029 0.00000 -0.00026 -0.00026 2.30642 R13 2.07777 0.00003 0.00000 -0.00004 -0.00004 2.07773 R14 2.63419 0.00031 0.00000 0.00091 0.00091 2.63511 R15 2.63888 0.00065 0.00000 0.00065 0.00066 2.63953 R16 2.08291 0.00005 0.00000 0.00008 0.00008 2.08299 R17 2.81423 0.00049 0.00000 0.00119 0.00119 2.81542 R18 2.12421 0.00006 0.00000 -0.00016 -0.00016 2.12405 R19 2.12812 0.00002 0.00000 0.00012 0.00012 2.12823 R20 2.87589 0.00023 0.00000 0.00046 0.00045 2.87634 R21 2.12416 0.00002 0.00000 -0.00008 -0.00008 2.12409 R22 2.12798 0.00011 0.00000 0.00019 0.00019 2.12817 R23 2.81397 0.00071 0.00000 0.00139 0.00139 2.81536 R24 2.08258 0.00019 0.00000 0.00035 0.00035 2.08293 R25 2.63330 0.00078 0.00000 0.00172 0.00172 2.63502 R26 2.07758 0.00011 0.00000 0.00014 0.00014 2.07772 A1 2.19968 0.00000 0.00000 -0.00110 -0.00110 2.19858 A2 2.10096 0.00001 0.00000 0.00046 0.00046 2.10142 A3 1.56307 -0.00007 0.00000 0.00137 0.00139 1.56446 A4 1.86654 0.00000 0.00000 0.00071 0.00072 1.86726 A5 1.87471 0.00010 0.00000 0.00065 0.00063 1.87534 A6 1.74086 -0.00003 0.00000 -0.00245 -0.00246 1.73841 A7 2.19865 0.00005 0.00000 0.00011 0.00011 2.19876 A8 1.86828 -0.00009 0.00000 -0.00102 -0.00103 1.86726 A9 1.87531 0.00005 0.00000 -0.00021 -0.00022 1.87509 A10 2.10290 0.00002 0.00000 -0.00124 -0.00125 2.10165 A11 1.56446 0.00000 0.00000 -0.00054 -0.00053 1.56393 A12 1.73298 0.00000 0.00000 0.00545 0.00546 1.73844 A13 1.90365 -0.00002 0.00000 -0.00038 -0.00039 1.90327 A14 2.35337 0.00004 0.00000 0.00016 0.00016 2.35352 A15 1.61259 0.00000 0.00000 -0.00103 -0.00105 1.61153 A16 2.02616 -0.00002 0.00000 0.00022 0.00023 2.02639 A17 1.54417 0.00003 0.00000 -0.00571 -0.00570 1.53848 A18 1.55402 0.00000 0.00000 0.00466 0.00466 1.55869 A19 1.90252 0.00017 0.00000 0.00079 0.00079 1.90331 A20 2.35412 -0.00010 0.00000 -0.00048 -0.00048 2.35364 A21 2.02655 -0.00008 0.00000 -0.00031 -0.00031 2.02624 A22 1.88359 -0.00006 0.00000 -0.00006 -0.00006 1.88354 A23 2.10762 0.00001 0.00000 0.00023 0.00023 2.10785 A24 2.10102 0.00002 0.00000 0.00021 0.00021 2.10122 A25 2.06195 -0.00003 0.00000 -0.00043 -0.00043 2.06152 A26 1.62053 0.00001 0.00000 -0.00168 -0.00167 1.61885 A27 1.70324 0.00004 0.00000 -0.00043 -0.00043 1.70281 A28 1.73900 -0.00008 0.00000 0.00278 0.00277 1.74176 A29 2.10213 -0.00007 0.00000 0.00067 0.00066 2.10279 A30 2.08961 0.00009 0.00000 -0.00067 -0.00067 2.08894 A31 2.02229 -0.00001 0.00000 -0.00022 -0.00022 2.02207 A32 1.92362 -0.00001 0.00000 0.00073 0.00074 1.92436 A33 1.87388 -0.00005 0.00000 -0.00105 -0.00106 1.87282 A34 1.98062 0.00013 0.00000 0.00069 0.00069 1.98131 A35 1.85422 0.00005 0.00000 0.00072 0.00072 1.85494 A36 1.92108 -0.00010 0.00000 -0.00068 -0.00070 1.92038 A37 1.90546 -0.00002 0.00000 -0.00041 -0.00041 1.90506 A38 1.86776 0.00007 0.00000 -0.00360 -0.00362 1.86414 A39 1.92053 -0.00005 0.00000 -0.00011 -0.00011 1.92041 A40 1.90495 0.00003 0.00000 0.00012 0.00013 1.90508 A41 1.98209 -0.00009 0.00000 -0.00088 -0.00088 1.98121 A42 1.85551 -0.00005 0.00000 -0.00044 -0.00044 1.85507 A43 1.92353 0.00009 0.00000 0.00059 0.00059 1.92413 A44 1.87223 0.00006 0.00000 0.00075 0.00075 1.87298 A45 1.74276 -0.00004 0.00000 -0.00129 -0.00130 1.74147 A46 1.70314 0.00003 0.00000 -0.00060 -0.00059 1.70254 A47 1.61629 -0.00003 0.00000 0.00232 0.00232 1.61861 A48 2.02152 0.00001 0.00000 0.00049 0.00049 2.02201 A49 2.08929 0.00002 0.00000 -0.00020 -0.00019 2.08910 A50 2.10351 -0.00002 0.00000 -0.00050 -0.00050 2.10301 A51 2.06150 -0.00012 0.00000 0.00005 0.00005 2.06155 A52 2.10138 0.00003 0.00000 -0.00019 -0.00019 2.10119 A53 2.10781 0.00009 0.00000 0.00006 0.00006 2.10787 D1 -0.00707 0.00004 0.00000 0.00647 0.00647 -0.00059 D2 2.63588 0.00000 0.00000 0.00167 0.00168 2.63756 D3 -1.79959 -0.00002 0.00000 0.00730 0.00730 -1.79229 D4 -2.64394 0.00003 0.00000 0.00609 0.00609 -2.63785 D5 -0.00099 -0.00002 0.00000 0.00129 0.00129 0.00030 D6 1.84672 -0.00003 0.00000 0.00692 0.00691 1.85364 D7 1.78363 0.00003 0.00000 0.00829 0.00829 1.79192 D8 -1.85661 -0.00002 0.00000 0.00349 0.00350 -1.85311 D9 -0.00889 -0.00003 0.00000 0.00911 0.00912 0.00023 D10 -2.68154 0.00001 0.00000 0.00034 0.00033 -2.68120 D11 0.45588 -0.00002 0.00000 0.00119 0.00119 0.45707 D12 2.04459 -0.00002 0.00000 0.00675 0.00674 2.05133 D13 -0.01037 0.00002 0.00000 0.00014 0.00015 -0.01023 D14 3.12705 -0.00001 0.00000 0.00099 0.00100 3.12805 D15 -1.56744 -0.00002 0.00000 0.00655 0.00655 -1.56088 D16 1.93915 0.00012 0.00000 0.00009 0.00008 1.93923 D17 -1.20661 0.00008 0.00000 0.00094 0.00093 -1.20568 D18 1.20419 -0.00010 0.00000 -0.00887 -0.00887 1.19532 D19 -0.91161 -0.00004 0.00000 -0.00917 -0.00918 -0.92079 D20 -2.97066 -0.00002 0.00000 -0.00950 -0.00950 -2.98016 D21 -1.02784 -0.00009 0.00000 -0.00837 -0.00838 -1.03622 D22 3.13954 -0.00003 0.00000 -0.00868 -0.00868 3.13086 D23 1.08049 -0.00001 0.00000 -0.00900 -0.00901 1.07148 D24 -2.97096 -0.00011 0.00000 -0.00836 -0.00836 -2.97932 D25 1.19642 -0.00004 0.00000 -0.00866 -0.00867 1.18776 D26 -0.86263 -0.00003 0.00000 -0.00899 -0.00899 -0.87162 D27 0.01205 0.00001 0.00000 -0.00232 -0.00232 0.00973 D28 -3.12681 0.00001 0.00000 -0.00206 -0.00206 -3.12887 D29 2.68785 -0.00002 0.00000 -0.00634 -0.00633 2.68152 D30 -0.45101 -0.00002 0.00000 -0.00608 -0.00608 -0.45708 D31 -1.93554 -0.00002 0.00000 -0.00395 -0.00393 -1.93946 D32 1.20879 -0.00001 0.00000 -0.00368 -0.00367 1.20512 D33 -1.06347 0.00003 0.00000 -0.00843 -0.00843 -1.07190 D34 -3.12261 0.00002 0.00000 -0.00847 -0.00847 -3.13107 D35 1.04416 0.00004 0.00000 -0.00830 -0.00830 1.03586 D36 2.98811 -0.00003 0.00000 -0.00829 -0.00829 2.97982 D37 0.92897 -0.00004 0.00000 -0.00833 -0.00833 0.92064 D38 -1.18745 -0.00002 0.00000 -0.00816 -0.00816 -1.19561 D39 0.87856 -0.00005 0.00000 -0.00742 -0.00742 0.87114 D40 -1.18058 -0.00006 0.00000 -0.00745 -0.00746 -1.18804 D41 2.98619 -0.00004 0.00000 -0.00729 -0.00729 2.97890 D42 0.01792 -0.00002 0.00000 -0.00160 -0.00161 0.01631 D43 -3.12038 0.00001 0.00000 -0.00228 -0.00228 -3.12266 D44 1.62374 0.00000 0.00000 -0.00466 -0.00467 1.61906 D45 0.07937 -0.00003 0.00000 -0.00965 -0.00964 0.06973 D46 -1.82353 -0.00002 0.00000 -0.00908 -0.00908 -1.83261 D47 2.43275 0.00001 0.00000 -0.00931 -0.00930 2.42345 D48 -0.01853 0.00000 0.00000 0.00240 0.00240 -0.01613 D49 3.12091 0.00000 0.00000 0.00219 0.00220 3.12310 D50 -1.77700 -0.00004 0.00000 0.00087 0.00087 -1.77613 D51 -0.02256 0.00000 0.00000 -0.00054 -0.00054 -0.02311 D52 2.71210 0.00003 0.00000 -0.00124 -0.00124 2.71086 D53 1.19534 -0.00005 0.00000 0.00094 0.00093 1.19627 D54 2.94978 -0.00001 0.00000 -0.00047 -0.00048 2.94930 D55 -0.59874 0.00002 0.00000 -0.00117 -0.00117 -0.59992 D56 2.97365 -0.00003 0.00000 -0.00029 -0.00029 2.97335 D57 -0.00009 0.00001 0.00000 0.00028 0.00028 0.00019 D58 0.00064 -0.00002 0.00000 -0.00037 -0.00036 0.00028 D59 -2.97309 0.00002 0.00000 0.00020 0.00021 -2.97289 D60 1.00893 0.00002 0.00000 0.00282 0.00281 1.01173 D61 3.02132 0.00004 0.00000 0.00346 0.00346 3.02478 D62 -1.15465 0.00006 0.00000 0.00264 0.00265 -1.15200 D63 2.73537 0.00000 0.00000 0.00234 0.00233 2.73770 D64 -1.53543 0.00002 0.00000 0.00299 0.00298 -1.53244 D65 0.57179 0.00005 0.00000 0.00217 0.00217 0.57396 D66 -0.79518 0.00001 0.00000 0.00188 0.00187 -0.79331 D67 1.21721 0.00003 0.00000 0.00253 0.00253 1.21974 D68 -2.95876 0.00006 0.00000 0.00171 0.00171 -2.95705 D69 -0.74620 0.00000 0.00000 0.00571 0.00570 -0.74050 D70 -2.77095 0.00004 0.00000 0.00618 0.00617 -2.76478 D71 1.45143 0.00008 0.00000 0.00662 0.00661 1.45804 D72 2.16664 0.00003 0.00000 -0.00111 -0.00111 2.16552 D73 -2.08669 -0.00003 0.00000 -0.00163 -0.00163 -2.08833 D74 0.00113 0.00001 0.00000 -0.00117 -0.00116 -0.00003 D75 0.00167 0.00002 0.00000 -0.00205 -0.00205 -0.00038 D76 2.03153 -0.00004 0.00000 -0.00257 -0.00257 2.02896 D77 -2.16383 0.00001 0.00000 -0.00210 -0.00210 -2.16594 D78 -2.02723 0.00004 0.00000 -0.00229 -0.00229 -2.02953 D79 0.00262 -0.00002 0.00000 -0.00281 -0.00281 -0.00019 D80 2.09044 0.00002 0.00000 -0.00234 -0.00234 2.08810 D81 1.15022 -0.00006 0.00000 0.00150 0.00149 1.15171 D82 2.95602 -0.00005 0.00000 0.00026 0.00026 2.95627 D83 -0.57341 -0.00001 0.00000 -0.00041 -0.00041 -0.57382 D84 -1.01365 -0.00001 0.00000 0.00183 0.00183 -1.01182 D85 0.79214 0.00001 0.00000 0.00059 0.00059 0.79273 D86 -2.73728 0.00005 0.00000 -0.00008 -0.00008 -2.73736 D87 -3.02662 -0.00003 0.00000 0.00163 0.00163 -3.02499 D88 -1.22082 -0.00002 0.00000 0.00039 0.00039 -1.22043 D89 1.53294 0.00002 0.00000 -0.00028 -0.00028 1.53266 D90 -1.19782 0.00007 0.00000 0.00162 0.00163 -1.19619 D91 1.77527 0.00002 0.00000 0.00103 0.00104 1.77631 D92 0.59806 0.00001 0.00000 0.00147 0.00147 0.59954 D93 -2.71203 -0.00004 0.00000 0.00088 0.00087 -2.71116 D94 -2.94978 0.00006 0.00000 0.00099 0.00100 -2.94879 D95 0.02331 0.00001 0.00000 0.00040 0.00040 0.02371 Item Value Threshold Converged? Maximum Force 0.000780 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.020988 0.001800 NO RMS Displacement 0.005095 0.001200 NO Predicted change in Energy=-6.711038D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056046 -0.760606 2.744087 2 1 0 -0.911727 -1.414668 2.927925 3 6 0 -0.073757 0.649374 2.755572 4 1 0 -0.945536 1.278805 2.949323 5 6 0 1.313676 -1.181484 3.145962 6 6 0 1.285073 1.097896 3.164098 7 8 0 2.098053 -0.033604 3.378375 8 8 0 1.815297 2.182097 3.345782 9 8 0 1.870639 -2.254913 3.310886 10 6 0 -1.240113 -0.750052 0.390215 11 1 0 -2.179393 -1.317796 0.324669 12 6 0 -0.035170 -1.394131 0.669019 13 1 0 -0.010966 -2.481265 0.849457 14 6 0 1.248907 -0.779734 0.229318 15 1 0 2.098051 -1.158881 0.860651 16 1 0 1.450264 -1.138509 -0.819058 17 6 0 1.229551 0.742189 0.241196 18 1 0 2.068664 1.132948 0.878858 19 1 0 1.421702 1.122300 -0.801336 20 6 0 -0.069684 1.316656 0.690140 21 1 0 -0.072947 2.400938 0.888269 22 6 0 -1.257904 0.646571 0.401277 23 1 0 -2.211380 1.191136 0.344716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092604 0.000000 3 C 1.410138 2.234316 0.000000 4 H 2.234393 2.693770 1.092576 0.000000 5 C 1.488214 2.248184 2.330111 3.346002 0.000000 6 C 2.330030 3.345846 1.488114 2.248216 2.279632 7 O 2.360296 3.342008 2.360318 3.342146 1.409572 8 O 3.538851 4.532988 2.503220 2.931777 3.406645 9 O 2.503264 2.931592 3.538917 4.533071 1.220516 10 C 2.634926 2.643771 2.985581 3.279035 3.781813 11 H 3.266901 2.897119 3.769980 3.892755 4.492193 12 C 2.169723 2.423103 2.920806 3.629482 2.828401 13 H 2.559751 2.503803 3.665804 4.406925 2.952633 14 C 2.833254 3.514819 3.189631 4.056056 2.944895 15 H 2.888959 3.660301 3.402537 4.423605 2.416278 16 H 3.886873 4.437921 4.277516 5.077791 3.967605 17 C 3.189924 4.056552 2.833604 3.514671 3.485006 18 H 3.402795 4.423997 2.888921 3.659713 3.326614 19 H 4.277744 5.078236 3.887370 4.437989 4.571679 20 C 2.921284 3.629993 2.170551 2.423315 3.766357 21 H 3.666020 4.407108 2.560234 2.503705 4.455743 22 C 2.985526 3.279100 2.635321 2.643829 4.181878 23 H 3.769846 3.892593 3.267286 2.897243 5.089432 6 7 8 9 10 6 C 0.000000 7 O 1.409661 0.000000 8 O 1.220507 2.233908 0.000000 9 O 3.406724 2.233940 4.437493 0.000000 10 C 4.181615 4.537152 5.164146 4.524567 0.000000 11 H 5.089248 5.410250 6.110149 5.118441 1.099489 12 C 3.765457 3.707059 4.835153 3.369349 1.394438 13 H 4.455074 4.102979 5.595876 3.106494 2.172281 14 C 3.484213 3.345791 4.336542 3.472573 2.494391 15 H 3.325634 2.757749 4.173483 2.693817 3.395848 16 H 4.571032 4.388495 5.339061 4.298780 2.975124 17 C 2.944991 3.346348 3.472015 4.337813 2.889330 18 H 2.416105 2.758494 2.692698 4.175114 3.838289 19 H 3.967862 4.389026 4.298450 5.340176 3.465653 20 C 2.829079 3.707950 3.369655 4.836245 2.393980 21 H 2.953225 4.103762 3.106884 5.596745 3.396921 22 C 3.782011 4.537422 4.524656 5.164515 1.396780 23 H 4.492526 5.410571 5.118840 6.110343 2.171092 11 12 13 14 15 11 H 0.000000 12 C 2.173038 0.000000 13 H 2.516176 1.102272 0.000000 14 C 3.471576 1.489857 2.206141 0.000000 15 H 4.313821 2.154692 2.489333 1.124001 0.000000 16 H 3.809811 2.118072 2.592707 1.126213 1.800408 17 C 3.983893 2.519210 3.507068 1.522093 2.179928 18 H 4.935510 3.294887 4.169924 2.179967 2.292089 19 H 4.493310 3.258350 4.214657 2.170216 2.902315 20 C 3.394816 2.711090 3.801715 2.519105 3.294910 21 H 4.310886 3.801585 4.882751 3.506878 4.169689 22 C 2.171117 2.393999 3.396922 2.889294 3.838374 23 H 2.509216 3.394800 4.310814 3.983871 4.935581 16 17 18 19 20 16 H 0.000000 17 C 2.170226 0.000000 18 H 2.902560 1.124018 0.000000 19 H 2.261059 1.126178 1.800479 0.000000 20 C 3.258183 1.489823 2.154505 2.118137 0.000000 21 H 4.214596 2.206049 2.488852 2.593001 1.102240 22 C 3.465530 2.494434 3.395689 2.975379 1.394390 23 H 4.493245 3.471638 4.313637 3.810178 2.173001 21 22 23 21 H 0.000000 22 C 2.172346 0.000000 23 H 2.516339 1.099484 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 -0.292085 -0.705250 -1.099317 2 1 0 0.065749 -1.347324 -1.907698 3 6 0 -0.291787 0.704888 -1.099760 4 1 0 0.066741 1.346446 -1.908205 5 6 0 -1.425505 -1.139501 -0.238177 6 6 0 -1.424693 1.140130 -0.238615 7 8 0 -2.077292 0.000590 0.273935 8 8 0 -1.885312 2.219233 0.097549 9 8 0 -1.887023 -2.218260 0.097890 10 6 0 2.306491 -0.699409 -0.663188 11 1 0 2.914847 -1.256183 -1.390362 12 6 0 1.369876 -1.355831 0.134508 13 1 0 1.210716 -2.441676 0.031496 14 6 0 0.965281 -0.760717 1.439045 15 1 0 -0.045600 -1.145034 1.745313 16 1 0 1.692201 -1.130428 2.215741 17 6 0 0.966163 0.761376 1.438681 18 1 0 -0.044389 1.147055 1.744383 19 1 0 1.693334 1.130630 2.215309 20 6 0 1.371497 1.355258 0.133851 21 1 0 1.212905 2.441074 0.029999 22 6 0 2.307186 0.697371 -0.663641 23 1 0 2.915970 1.253033 -1.391301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201628 0.8808164 0.6753669 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 470.5593504363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002054 -0.000198 0.001059 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197950966E-01 A.U. after 13 cycles NFock= 12 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 -0.000042690 -0.000065405 -0.000021998 2 1 0.000002480 0.000001180 0.000008189 3 6 -0.000036990 0.000039860 -0.000080191 4 1 0.000002390 -0.000001198 0.000016624 5 6 -0.000039715 0.000018071 0.000013110 6 6 0.000002752 -0.000032559 0.000011305 7 8 0.000032072 0.000019681 0.000004188 8 8 0.000027372 0.000061442 0.000006486 9 8 0.000025562 -0.000037914 -0.000009948 10 6 -0.000003247 0.000078155 0.000004589 11 1 0.000007709 -0.000004807 -0.000001134 12 6 0.000070125 0.000042751 0.000030421 13 1 0.000000963 0.000016558 -0.000002996 14 6 -0.000041116 -0.000024091 -0.000056385 15 1 -0.000015290 0.000000948 0.000016393 16 1 0.000001107 0.000008912 0.000019578 17 6 -0.000054462 -0.000000570 -0.000009934 18 1 -0.000002700 -0.000008389 -0.000004260 19 1 0.000002375 0.000000918 0.000009553 20 6 0.000072437 -0.000050358 0.000068423 21 1 -0.000016264 0.000001726 -0.000013426 22 6 0.000000660 -0.000074045 -0.000004761 23 1 0.000004470 0.000009132 -0.000003826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080191 RMS 0.000031892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070470 RMS 0.000013322 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 24 25 26 29 30 31 32 33 34 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06349 0.00140 0.00325 0.00719 0.00991 Eigenvalues --- 0.01642 0.01882 0.01947 0.02227 0.02665 Eigenvalues --- 0.02712 0.02979 0.03394 0.03469 0.03828 Eigenvalues --- 0.03946 0.04384 0.04863 0.05004 0.05641 Eigenvalues --- 0.06463 0.06586 0.07002 0.07324 0.07641 Eigenvalues --- 0.08251 0.08574 0.09139 0.09815 0.10197 Eigenvalues --- 0.11171 0.11629 0.12754 0.13990 0.15671 Eigenvalues --- 0.15880 0.17659 0.18853 0.20618 0.25097 Eigenvalues --- 0.26565 0.27477 0.28279 0.31344 0.31435 Eigenvalues --- 0.31565 0.31941 0.32656 0.32676 0.32845 Eigenvalues --- 0.33069 0.33241 0.34071 0.34242 0.34467 Eigenvalues --- 0.37070 0.39435 0.43029 0.45593 0.50713 Eigenvalues --- 0.58154 0.96501 1.020971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R7 D30 D4 D12 1 0.55046 0.49408 0.16304 -0.16058 -0.15470 D29 D2 D52 D55 R2 1 0.14338 0.13835 0.13553 0.13507 -0.13082 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01196 -0.01525 -0.00005 -0.06349 2 R2 0.06426 -0.13082 0.00000 0.00140 3 R3 -0.00233 -0.00762 0.00000 0.00325 4 R4 -0.25685 0.55046 0.00000 0.00719 5 R5 0.01197 -0.01028 0.00000 0.00991 6 R6 0.00212 -0.00893 0.00000 0.01642 7 R7 -0.27694 0.49408 0.00000 0.01882 8 R8 -0.00148 -0.00645 -0.00001 0.01947 9 R9 0.00066 -0.00157 0.00000 0.02227 10 R10 0.35518 0.07160 -0.00001 0.02665 11 R11 -0.00770 -0.00805 0.00001 0.02712 12 R12 0.00067 -0.00703 -0.00001 0.02979 13 R13 -0.00263 0.00367 0.00001 0.03394 14 R14 0.05614 -0.08554 0.00000 0.03469 15 R15 -0.03342 0.10194 0.00001 0.03828 16 R16 0.00689 -0.00342 -0.00001 0.03946 17 R17 0.02374 -0.01016 0.00000 0.04384 18 R18 0.01165 -0.00016 0.00001 0.04863 19 R19 -0.00222 -0.00600 0.00000 0.05004 20 R20 0.00815 -0.00353 -0.00002 0.05641 21 R21 -0.00122 0.00408 0.00000 0.06463 22 R22 -0.00282 0.00874 -0.00001 0.06586 23 R23 0.02594 0.00890 -0.00003 0.07002 24 R24 0.00690 0.00244 -0.00001 0.07324 25 R25 0.05606 -0.08549 0.00002 0.07641 26 R26 -0.00263 0.00588 0.00000 0.08251 27 A1 -0.05531 0.04470 -0.00001 0.08574 28 A2 -0.02268 0.01353 -0.00001 0.09139 29 A3 0.11995 -0.08853 -0.00001 0.09815 30 A4 -0.01385 0.02350 0.00000 0.10197 31 A5 0.00117 -0.01156 -0.00002 0.11171 32 A6 0.05366 -0.05894 0.00002 0.11629 33 A7 -0.05566 0.04878 -0.00002 0.12754 34 A8 -0.00705 0.01692 0.00000 0.13990 35 A9 0.00590 -0.01466 0.00000 0.15671 36 A10 -0.02854 0.00103 -0.00001 0.15880 37 A11 0.11429 -0.08924 0.00000 0.17659 38 A12 0.05337 -0.02371 0.00000 0.18853 39 A13 0.00780 -0.01749 0.00001 0.20618 40 A14 -0.00229 0.00500 -0.00001 0.25097 41 A15 -0.04765 0.03335 -0.00001 0.26565 42 A16 -0.00551 0.01250 -0.00003 0.27477 43 A17 0.05206 0.02065 -0.00001 0.28279 44 A18 0.00583 -0.04978 0.00000 0.31344 45 A19 0.00332 -0.01257 0.00000 0.31435 46 A20 -0.00279 0.00041 -0.00002 0.31565 47 A21 -0.00053 0.01212 -0.00001 0.31941 48 A22 0.00983 -0.00973 -0.00001 0.32656 49 A23 -0.00610 0.01009 0.00001 0.32676 50 A24 0.02792 -0.02203 -0.00003 0.32845 51 A25 -0.01876 0.01219 -0.00001 0.33069 52 A26 0.06204 -0.05509 -0.00001 0.33241 53 A27 0.01913 -0.03174 0.00000 0.34071 54 A28 0.08714 -0.05389 0.00001 0.34242 55 A29 -0.01471 0.02325 0.00003 0.34467 56 A30 -0.04866 0.03559 -0.00004 0.37070 57 A31 -0.00324 -0.00289 0.00002 0.39435 58 A32 -0.00250 -0.02377 -0.00001 0.43029 59 A33 0.00884 -0.00710 -0.00004 0.45593 60 A34 -0.02540 0.02303 0.00009 0.50713 61 A35 -0.00475 0.01221 -0.00003 0.58154 62 A36 0.02264 -0.00207 0.00002 0.96501 63 A37 0.00203 -0.00276 0.00008 1.02097 64 A38 -0.11620 0.09005 0.000001000.00000 65 A39 0.00551 0.00958 0.000001000.00000 66 A40 0.00058 -0.00185 0.000001000.00000 67 A41 -0.01181 0.00940 0.000001000.00000 68 A42 0.00464 -0.01021 0.000001000.00000 69 A43 -0.00280 0.00444 0.000001000.00000 70 A44 0.00496 -0.01339 0.000001000.00000 71 A45 0.05995 -0.04428 0.000001000.00000 72 A46 0.02424 -0.03468 0.000001000.00000 73 A47 0.07349 -0.02876 0.000001000.00000 74 A48 -0.00204 0.02185 0.000001000.00000 75 A49 -0.04544 0.02780 0.000001000.00000 76 A50 -0.01501 -0.00768 0.000001000.00000 77 A51 -0.01891 0.01292 0.000001000.00000 78 A52 0.02799 -0.02265 0.000001000.00000 79 A53 -0.00629 0.00692 0.000001000.00000 80 D1 -0.00021 0.00595 0.000001000.00000 81 D2 -0.18928 0.13835 0.000001000.00000 82 D3 -0.12974 0.11270 0.000001000.00000 83 D4 0.18824 -0.16058 0.000001000.00000 84 D5 -0.00083 -0.02818 0.000001000.00000 85 D6 0.05871 -0.05383 0.000001000.00000 86 D7 0.13313 -0.09929 0.000001000.00000 87 D8 -0.05593 0.03311 0.000001000.00000 88 D9 0.00360 0.00746 0.000001000.00000 89 D10 0.18944 -0.12194 0.000001000.00000 90 D11 0.18986 -0.11795 0.000001000.00000 91 D12 0.15049 -0.15470 0.000001000.00000 92 D13 0.00209 0.04402 0.000001000.00000 93 D14 0.00251 0.04801 0.000001000.00000 94 D15 -0.03686 0.01126 0.000001000.00000 95 D16 0.02042 0.01522 0.000001000.00000 96 D17 0.02083 0.01921 0.000001000.00000 97 D18 -0.00920 -0.00431 0.000001000.00000 98 D19 -0.00829 -0.01348 0.000001000.00000 99 D20 -0.03110 0.01104 0.000001000.00000 100 D21 0.00279 -0.01481 0.000001000.00000 101 D22 0.00370 -0.02397 0.000001000.00000 102 D23 -0.01911 0.00054 0.000001000.00000 103 D24 -0.00410 -0.01315 0.000001000.00000 104 D25 -0.00319 -0.02231 0.000001000.00000 105 D26 -0.02601 0.00220 0.000001000.00000 106 D27 -0.00069 0.00365 0.000001000.00000 107 D28 -0.00048 0.02332 0.000001000.00000 108 D29 -0.18698 0.14338 0.000001000.00000 109 D30 -0.18678 0.16304 0.000001000.00000 110 D31 -0.02610 0.02387 0.000001000.00000 111 D32 -0.02590 0.04353 0.000001000.00000 112 D33 0.00861 -0.01743 0.000001000.00000 113 D34 -0.01019 -0.02032 0.000001000.00000 114 D35 -0.01174 -0.00248 0.000001000.00000 115 D36 0.02217 -0.03137 0.000001000.00000 116 D37 0.00337 -0.03425 0.000001000.00000 117 D38 0.00182 -0.01641 0.000001000.00000 118 D39 0.02422 -0.01299 0.000001000.00000 119 D40 0.00543 -0.01587 0.000001000.00000 120 D41 0.00388 0.00197 0.000001000.00000 121 D42 -0.00233 -0.04187 0.000001000.00000 122 D43 -0.00265 -0.04501 0.000001000.00000 123 D44 -0.03499 0.00091 0.000001000.00000 124 D45 0.05414 -0.01191 0.000001000.00000 125 D46 0.04370 0.00561 0.000001000.00000 126 D47 0.05099 -0.00839 0.000001000.00000 127 D48 0.00187 0.02417 0.000001000.00000 128 D49 0.00170 0.00863 0.000001000.00000 129 D50 -0.05314 0.04632 0.000001000.00000 130 D51 0.00462 -0.02065 0.000001000.00000 131 D52 -0.18287 0.13553 0.000001000.00000 132 D53 -0.03001 0.04586 0.000001000.00000 133 D54 0.02775 -0.02111 0.000001000.00000 134 D55 -0.15975 0.13507 0.000001000.00000 135 D56 0.00233 -0.02507 0.000001000.00000 136 D57 -0.01550 -0.00714 0.000001000.00000 137 D58 -0.01730 -0.02783 0.000001000.00000 138 D59 -0.03513 -0.00990 0.000001000.00000 139 D60 0.08433 -0.03164 0.000001000.00000 140 D61 0.08231 -0.03345 0.000001000.00000 141 D62 0.07520 -0.02752 0.000001000.00000 142 D63 0.19739 -0.11985 0.000001000.00000 143 D64 0.19537 -0.12166 0.000001000.00000 144 D65 0.18826 -0.11574 0.000001000.00000 145 D66 0.01630 0.03476 0.000001000.00000 146 D67 0.01428 0.03295 0.000001000.00000 147 D68 0.00717 0.03887 0.000001000.00000 148 D69 0.00256 -0.05278 0.000001000.00000 149 D70 -0.00398 -0.03916 0.000001000.00000 150 D71 -0.01557 -0.04174 0.000001000.00000 151 D72 -0.06040 0.02375 0.000001000.00000 152 D73 -0.05135 0.01580 0.000001000.00000 153 D74 -0.05230 0.00361 0.000001000.00000 154 D75 -0.05593 0.03968 0.000001000.00000 155 D76 -0.04688 0.03174 0.000001000.00000 156 D77 -0.04783 0.01954 0.000001000.00000 157 D78 -0.06421 0.02772 0.000001000.00000 158 D79 -0.05516 0.01977 0.000001000.00000 159 D80 -0.05611 0.00758 0.000001000.00000 160 D81 -0.00009 0.04468 0.000001000.00000 161 D82 0.05948 -0.01265 0.000001000.00000 162 D83 -0.11113 0.09807 0.000001000.00000 163 D84 0.00353 0.02170 0.000001000.00000 164 D85 0.06310 -0.03563 0.000001000.00000 165 D86 -0.10751 0.07509 0.000001000.00000 166 D87 -0.00327 0.03894 0.000001000.00000 167 D88 0.05630 -0.01839 0.000001000.00000 168 D89 -0.11431 0.09233 0.000001000.00000 169 D90 0.04873 -0.02780 0.000001000.00000 170 D91 0.07007 -0.04878 0.000001000.00000 171 D92 0.15421 -0.09154 0.000001000.00000 172 D93 0.17555 -0.11252 0.000001000.00000 173 D94 -0.02196 0.03149 0.000001000.00000 174 D95 -0.00062 0.01051 0.000001000.00000 RFO step: Lambda0=4.638741836D-08 Lambda=-1.09408270D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012969 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06472 0.00000 0.00000 -0.00002 -0.00002 2.06470 R2 2.66478 0.00003 0.00000 -0.00006 -0.00006 2.66471 R3 2.81232 0.00001 0.00000 0.00001 0.00001 2.81233 R4 4.10018 -0.00003 0.00000 0.00055 0.00055 4.10073 R5 2.06467 0.00000 0.00000 -0.00001 -0.00001 2.06466 R6 2.81213 0.00004 0.00000 0.00011 0.00011 2.81224 R7 4.10175 -0.00004 0.00000 0.00021 0.00021 4.10196 R8 2.66370 0.00004 0.00000 0.00007 0.00007 2.66378 R9 2.30644 0.00004 0.00000 0.00004 0.00004 2.30648 R10 4.56610 0.00000 0.00000 -0.00001 -0.00001 4.56609 R11 2.66387 0.00001 0.00000 0.00001 0.00001 2.66388 R12 2.30642 0.00007 0.00000 0.00006 0.00006 2.30649 R13 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R14 2.63511 0.00000 0.00000 -0.00007 -0.00007 2.63504 R15 2.63953 -0.00007 0.00000 -0.00001 -0.00001 2.63952 R16 2.08299 -0.00002 0.00000 -0.00005 -0.00005 2.08295 R17 2.81542 -0.00006 0.00000 -0.00019 -0.00019 2.81524 R18 2.12405 0.00000 0.00000 0.00001 0.00001 2.12406 R19 2.12823 -0.00002 0.00000 -0.00007 -0.00007 2.12816 R20 2.87634 -0.00002 0.00000 -0.00007 -0.00007 2.87627 R21 2.12409 -0.00001 0.00000 -0.00001 -0.00001 2.12407 R22 2.12817 -0.00001 0.00000 -0.00001 -0.00001 2.12816 R23 2.81536 -0.00005 0.00000 -0.00010 -0.00010 2.81526 R24 2.08293 0.00000 0.00000 0.00001 0.00001 2.08294 R25 2.63502 -0.00001 0.00000 -0.00008 -0.00008 2.63494 R26 2.07772 0.00000 0.00000 0.00002 0.00002 2.07774 A1 2.19858 0.00000 0.00000 0.00011 0.00011 2.19869 A2 2.10142 0.00000 0.00000 0.00005 0.00005 2.10147 A3 1.56446 0.00001 0.00000 -0.00013 -0.00013 1.56433 A4 1.86726 0.00000 0.00000 -0.00003 -0.00003 1.86723 A5 1.87534 -0.00001 0.00000 -0.00009 -0.00009 1.87526 A6 1.73841 0.00000 0.00000 -0.00004 -0.00004 1.73837 A7 2.19876 0.00000 0.00000 0.00005 0.00005 2.19881 A8 1.86726 0.00000 0.00000 0.00004 0.00004 1.86730 A9 1.87509 -0.00001 0.00000 0.00001 0.00001 1.87509 A10 2.10165 0.00000 0.00000 -0.00004 -0.00004 2.10162 A11 1.56393 0.00001 0.00000 0.00001 0.00001 1.56395 A12 1.73844 0.00000 0.00000 -0.00015 -0.00015 1.73829 A13 1.90327 0.00001 0.00000 0.00004 0.00004 1.90331 A14 2.35352 0.00000 0.00000 -0.00002 -0.00002 2.35351 A15 1.61153 -0.00001 0.00000 0.00002 0.00002 1.61155 A16 2.02639 0.00000 0.00000 -0.00002 -0.00002 2.02636 A17 1.53848 0.00000 0.00000 0.00016 0.00016 1.53864 A18 1.55869 0.00000 0.00000 -0.00038 -0.00038 1.55831 A19 1.90331 0.00000 0.00000 -0.00003 -0.00003 1.90328 A20 2.35364 0.00000 0.00000 0.00000 0.00000 2.35363 A21 2.02624 0.00001 0.00000 0.00003 0.00003 2.02627 A22 1.88354 0.00000 0.00000 -0.00003 -0.00003 1.88351 A23 2.10785 -0.00001 0.00000 -0.00003 -0.00003 2.10782 A24 2.10122 0.00001 0.00000 0.00003 0.00003 2.10126 A25 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A26 1.61885 -0.00001 0.00000 -0.00012 -0.00012 1.61873 A27 1.70281 -0.00001 0.00000 -0.00011 -0.00011 1.70270 A28 1.74176 0.00002 0.00000 0.00009 0.00009 1.74185 A29 2.10279 0.00000 0.00000 0.00003 0.00003 2.10282 A30 2.08894 0.00000 0.00000 0.00006 0.00006 2.08900 A31 2.02207 0.00000 0.00000 -0.00003 -0.00003 2.02204 A32 1.92436 -0.00001 0.00000 -0.00014 -0.00014 1.92422 A33 1.87282 0.00001 0.00000 0.00013 0.00013 1.87296 A34 1.98131 0.00000 0.00000 -0.00003 -0.00003 1.98128 A35 1.85494 0.00000 0.00000 0.00003 0.00003 1.85497 A36 1.92038 0.00000 0.00000 -0.00005 -0.00005 1.92033 A37 1.90506 0.00000 0.00000 0.00007 0.00007 1.90513 A38 1.86414 0.00000 0.00000 0.00023 0.00023 1.86437 A39 1.92041 0.00000 0.00000 -0.00009 -0.00009 1.92033 A40 1.90508 0.00000 0.00000 0.00004 0.00004 1.90512 A41 1.98121 0.00000 0.00000 0.00004 0.00004 1.98126 A42 1.85507 0.00000 0.00000 -0.00003 -0.00003 1.85503 A43 1.92413 0.00000 0.00000 0.00002 0.00002 1.92415 A44 1.87298 0.00000 0.00000 0.00001 0.00001 1.87299 A45 1.74147 0.00002 0.00000 0.00015 0.00015 1.74161 A46 1.70254 -0.00001 0.00000 0.00001 0.00001 1.70255 A47 1.61861 0.00000 0.00000 -0.00008 -0.00008 1.61853 A48 2.02201 0.00001 0.00000 0.00011 0.00011 2.02212 A49 2.08910 -0.00001 0.00000 -0.00001 -0.00001 2.08908 A50 2.10301 0.00000 0.00000 -0.00012 -0.00012 2.10289 A51 2.06155 0.00000 0.00000 -0.00003 -0.00003 2.06152 A52 2.10119 0.00001 0.00000 0.00007 0.00007 2.10126 A53 2.10787 -0.00001 0.00000 -0.00003 -0.00003 2.10783 D1 -0.00059 0.00000 0.00000 0.00010 0.00010 -0.00049 D2 2.63756 0.00000 0.00000 0.00020 0.00020 2.63776 D3 -1.79229 0.00000 0.00000 0.00006 0.00006 -1.79223 D4 -2.63785 0.00000 0.00000 -0.00017 -0.00017 -2.63803 D5 0.00030 0.00000 0.00000 -0.00008 -0.00008 0.00022 D6 1.85364 -0.00001 0.00000 -0.00022 -0.00022 1.85342 D7 1.79192 0.00001 0.00000 -0.00008 -0.00008 1.79184 D8 -1.85311 0.00001 0.00000 0.00002 0.00002 -1.85309 D9 0.00023 0.00000 0.00000 -0.00013 -0.00013 0.00010 D10 -2.68120 0.00000 0.00000 -0.00019 -0.00019 -2.68139 D11 0.45707 0.00001 0.00000 0.00015 0.00015 0.45722 D12 2.05133 0.00000 0.00000 -0.00036 -0.00036 2.05096 D13 -0.01023 0.00000 0.00000 0.00009 0.00009 -0.01014 D14 3.12805 0.00001 0.00000 0.00043 0.00043 3.12848 D15 -1.56088 0.00000 0.00000 -0.00008 -0.00008 -1.56097 D16 1.93923 -0.00001 0.00000 -0.00003 -0.00003 1.93921 D17 -1.20568 0.00000 0.00000 0.00031 0.00031 -1.20536 D18 1.19532 0.00000 0.00000 0.00010 0.00010 1.19542 D19 -0.92079 0.00000 0.00000 0.00011 0.00011 -0.92068 D20 -2.98016 0.00000 0.00000 0.00015 0.00015 -2.98001 D21 -1.03622 0.00000 0.00000 0.00005 0.00005 -1.03617 D22 3.13086 0.00000 0.00000 0.00006 0.00006 3.13092 D23 1.07148 0.00000 0.00000 0.00010 0.00010 1.07158 D24 -2.97932 0.00001 0.00000 0.00012 0.00012 -2.97920 D25 1.18776 0.00000 0.00000 0.00013 0.00013 1.18789 D26 -0.87162 0.00000 0.00000 0.00017 0.00017 -0.87145 D27 0.00973 0.00000 0.00000 0.00003 0.00003 0.00976 D28 -3.12887 0.00000 0.00000 -0.00011 -0.00011 -3.12898 D29 2.68152 0.00000 0.00000 0.00015 0.00015 2.68167 D30 -0.45708 -0.00001 0.00000 0.00001 0.00001 -0.45707 D31 -1.93946 0.00001 0.00000 0.00007 0.00007 -1.93939 D32 1.20512 0.00000 0.00000 -0.00007 -0.00007 1.20505 D33 -1.07190 0.00001 0.00000 0.00019 0.00019 -1.07171 D34 -3.13107 0.00000 0.00000 0.00004 0.00004 -3.13104 D35 1.03586 0.00000 0.00000 0.00018 0.00018 1.03604 D36 2.97982 0.00001 0.00000 0.00013 0.00013 2.97995 D37 0.92064 -0.00001 0.00000 -0.00002 -0.00002 0.92063 D38 -1.19561 0.00000 0.00000 0.00012 0.00012 -1.19548 D39 0.87114 0.00001 0.00000 0.00018 0.00018 0.87132 D40 -1.18804 0.00000 0.00000 0.00003 0.00003 -1.18801 D41 2.97890 0.00000 0.00000 0.00017 0.00017 2.97907 D42 0.01631 0.00000 0.00000 -0.00007 -0.00007 0.01624 D43 -3.12266 -0.00001 0.00000 -0.00034 -0.00034 -3.12300 D44 1.61906 -0.00001 0.00000 0.00000 0.00000 1.61906 D45 0.06973 0.00001 0.00000 0.00017 0.00017 0.06990 D46 -1.83261 0.00000 0.00000 0.00012 0.00012 -1.83249 D47 2.42345 0.00000 0.00000 0.00014 0.00014 2.42359 D48 -0.01613 0.00000 0.00000 0.00003 0.00003 -0.01610 D49 3.12310 0.00000 0.00000 0.00014 0.00014 3.12324 D50 -1.77613 0.00001 0.00000 0.00012 0.00012 -1.77602 D51 -0.02311 0.00000 0.00000 -0.00009 -0.00009 -0.02319 D52 2.71086 -0.00001 0.00000 0.00008 0.00008 2.71094 D53 1.19627 0.00001 0.00000 0.00013 0.00013 1.19640 D54 2.94930 0.00000 0.00000 -0.00007 -0.00007 2.94923 D55 -0.59992 -0.00001 0.00000 0.00009 0.00009 -0.59982 D56 2.97335 0.00000 0.00000 -0.00010 -0.00010 2.97325 D57 0.00019 0.00000 0.00000 -0.00014 -0.00014 0.00005 D58 0.00028 0.00000 0.00000 -0.00011 -0.00011 0.00017 D59 -2.97289 -0.00001 0.00000 -0.00014 -0.00014 -2.97303 D60 1.01173 0.00000 0.00000 -0.00016 -0.00016 1.01158 D61 3.02478 0.00000 0.00000 -0.00012 -0.00012 3.02466 D62 -1.15200 0.00000 0.00000 0.00004 0.00004 -1.15197 D63 2.73770 0.00000 0.00000 -0.00024 -0.00024 2.73746 D64 -1.53244 0.00000 0.00000 -0.00020 -0.00020 -1.53264 D65 0.57396 0.00001 0.00000 -0.00004 -0.00004 0.57392 D66 -0.79331 -0.00001 0.00000 -0.00007 -0.00007 -0.79337 D67 1.21974 0.00000 0.00000 -0.00003 -0.00003 1.21971 D68 -2.95705 0.00000 0.00000 0.00013 0.00013 -2.95692 D69 -0.74050 0.00001 0.00000 -0.00005 -0.00005 -0.74055 D70 -2.76478 0.00000 0.00000 -0.00015 -0.00015 -2.76493 D71 1.45804 0.00000 0.00000 -0.00022 -0.00022 1.45782 D72 2.16552 0.00000 0.00000 -0.00001 -0.00001 2.16551 D73 -2.08833 -0.00001 0.00000 -0.00008 -0.00008 -2.08840 D74 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 D75 -0.00038 0.00001 0.00000 0.00024 0.00024 -0.00014 D76 2.02896 0.00000 0.00000 0.00017 0.00017 2.02913 D77 -2.16594 0.00001 0.00000 0.00024 0.00024 -2.16569 D78 -2.02953 0.00000 0.00000 0.00019 0.00019 -2.02934 D79 -0.00019 0.00000 0.00000 0.00012 0.00012 -0.00007 D80 2.08810 0.00000 0.00000 0.00020 0.00020 2.08830 D81 1.15171 0.00000 0.00000 0.00000 0.00000 1.15171 D82 2.95627 0.00001 0.00000 0.00012 0.00012 2.95639 D83 -0.57382 -0.00001 0.00000 0.00001 0.00001 -0.57381 D84 -1.01182 0.00000 0.00000 0.00006 0.00006 -1.01176 D85 0.79273 0.00001 0.00000 0.00018 0.00018 0.79292 D86 -2.73736 0.00000 0.00000 0.00007 0.00007 -2.73728 D87 -3.02499 0.00000 0.00000 0.00008 0.00008 -3.02491 D88 -1.22043 0.00001 0.00000 0.00020 0.00020 -1.22023 D89 1.53266 0.00000 0.00000 0.00009 0.00009 1.53276 D90 -1.19619 -0.00001 0.00000 -0.00009 -0.00009 -1.19628 D91 1.77631 -0.00001 0.00000 -0.00005 -0.00005 1.77626 D92 0.59954 0.00001 0.00000 0.00003 0.00003 0.59956 D93 -2.71116 0.00001 0.00000 0.00007 0.00007 -2.71108 D94 -2.94879 0.00000 0.00000 -0.00003 -0.00003 -2.94882 D95 0.02371 0.00000 0.00000 0.00001 0.00001 0.02372 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000570 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-3.151068D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 1.0905 1.121 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4101 1.3486 1.5495 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4882 1.4975 1.5109 -DE/DX = 0.0 ! ! R4 R(1,12) 2.1697 2.2 1.5361 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 1.0905 1.121 -DE/DX = 0.0 ! ! R6 R(3,6) 1.4881 1.4975 1.5109 -DE/DX = 0.0 ! ! R7 R(3,20) 2.1706 2.2285 1.5362 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4096 1.4092 1.3985 -DE/DX = 0.0 ! ! R9 R(5,9) 1.2205 1.2165 1.2199 -DE/DX = 0.0 ! ! R10 R(5,15) 2.4163 1.0997 2.567 -DE/DX = 0.0 ! ! R11 R(6,7) 1.4097 1.4092 1.3985 -DE/DX = 0.0 ! ! R12 R(6,8) 1.2205 1.2165 1.2199 -DE/DX = 0.0001 ! ! R13 R(10,11) 1.0995 1.0997 1.0931 -DE/DX = 0.0 ! ! R14 R(10,12) 1.3944 1.3428 1.5045 -DE/DX = 0.0 ! ! R15 R(10,22) 1.3968 1.4495 1.3441 -DE/DX = -0.0001 ! ! R16 R(12,13) 1.1023 1.1003 1.1182 -DE/DX = 0.0 ! ! R17 R(12,14) 1.4899 1.4833 1.5353 -DE/DX = -0.0001 ! ! R18 R(14,15) 1.124 1.1261 1.1207 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1262 1.1234 1.1192 -DE/DX = 0.0 ! ! R20 R(14,17) 1.5221 1.5205 1.5254 -DE/DX = 0.0 ! ! R21 R(17,18) 1.124 1.1234 1.1207 -DE/DX = 0.0 ! ! R22 R(17,19) 1.1262 1.1261 1.1191 -DE/DX = 0.0 ! ! R23 R(17,20) 1.4898 1.4833 1.5352 -DE/DX = 0.0 ! ! R24 R(20,21) 1.1022 1.1003 1.1182 -DE/DX = 0.0 ! ! R25 R(20,22) 1.3944 1.3428 1.5044 -DE/DX = 0.0 ! ! R26 R(22,23) 1.0995 1.0997 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.9694 130.3873 111.2606 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4024 121.6363 108.879 -DE/DX = 0.0 ! ! A3 A(2,1,12) 89.6368 66.2129 109.7151 -DE/DX = 0.0 ! ! A4 A(3,1,5) 106.9859 107.9764 104.1057 -DE/DX = 0.0 ! ! A5 A(3,1,12) 107.4493 110.4011 109.5803 -DE/DX = 0.0 ! ! A6 A(5,1,12) 99.6034 96.5844 113.2112 -DE/DX = 0.0 ! ! A7 A(1,3,4) 125.9798 130.3873 111.2641 -DE/DX = 0.0 ! ! A8 A(1,3,6) 106.9859 107.9764 104.114 -DE/DX = 0.0 ! ! A9 A(1,3,20) 107.4346 108.3077 109.5732 -DE/DX = 0.0 ! ! A10 A(4,3,6) 120.4157 121.6363 108.8882 -DE/DX = 0.0 ! ! A11 A(4,3,20) 89.6067 69.1282 109.7049 -DE/DX = 0.0 ! ! A12 A(6,3,20) 99.6052 95.4193 113.2085 -DE/DX = 0.0 ! ! A13 A(1,5,7) 109.0492 108.2733 111.0645 -DE/DX = 0.0 ! ! A14 A(1,5,9) 134.847 134.6932 133.2262 -DE/DX = 0.0 ! ! A15 A(1,5,15) 92.3341 82.3873 79.9181 -DE/DX = 0.0 ! ! A16 A(7,5,9) 116.1035 117.0335 115.7013 -DE/DX = 0.0 ! ! A17 A(7,5,15) 88.1483 85.1592 96.9305 -DE/DX = 0.0 ! ! A18 A(9,5,15) 89.3063 100.8067 95.0801 -DE/DX = 0.0 ! ! A19 A(3,6,7) 109.0514 108.2733 111.0556 -DE/DX = 0.0 ! ! A20 A(3,6,8) 134.8534 134.6932 133.2373 -DE/DX = 0.0 ! ! A21 A(7,6,8) 116.095 117.0335 115.6987 -DE/DX = 0.0 ! ! A22 A(5,7,6) 107.9188 107.5006 109.6435 -DE/DX = 0.0 ! ! A23 A(11,10,12) 120.7709 121.9954 119.6618 -DE/DX = 0.0 ! ! A24 A(11,10,22) 120.3913 117.4859 126.1057 -DE/DX = 0.0 ! ! A25 A(12,10,22) 118.1163 120.5187 114.2285 -DE/DX = 0.0 ! ! A26 A(1,12,10) 92.7535 85.3421 106.6541 -DE/DX = 0.0 ! ! A27 A(1,12,13) 97.5639 111.8633 110.3627 -DE/DX = 0.0 ! ! A28 A(1,12,14) 99.7958 71.8844 108.6693 -DE/DX = 0.0 ! ! A29 A(10,12,13) 120.481 121.6613 112.6319 -DE/DX = 0.0 ! ! A30 A(10,12,14) 119.6875 122.5143 107.461 -DE/DX = 0.0 ! ! A31 A(13,12,14) 115.8559 115.7943 110.8782 -DE/DX = 0.0 ! ! A32 A(12,14,15) 110.2578 107.6653 109.3194 -DE/DX = 0.0 ! ! A33 A(12,14,16) 107.3048 109.3617 109.0483 -DE/DX = 0.0 ! ! A34 A(12,14,17) 113.5205 114.618 110.0646 -DE/DX = 0.0 ! ! A35 A(15,14,16) 106.2802 106.6837 107.6032 -DE/DX = 0.0 ! ! A36 A(15,14,17) 110.0296 109.3531 110.4188 -DE/DX = 0.0 ! ! A37 A(16,14,17) 109.1516 108.865 110.336 -DE/DX = 0.0 ! ! A38 A(5,15,14) 106.8074 158.1844 98.2019 -DE/DX = 0.0 ! ! A39 A(14,17,18) 110.0316 108.8647 110.415 -DE/DX = 0.0 ! ! A40 A(14,17,19) 109.153 109.3551 110.3361 -DE/DX = 0.0 ! ! A41 A(14,17,20) 113.5152 114.6174 110.0669 -DE/DX = 0.0 ! ! A42 A(18,17,19) 106.2875 106.6832 107.6021 -DE/DX = 0.0 ! ! A43 A(18,17,20) 110.2445 109.3555 109.313 -DE/DX = 0.0 ! ! A44 A(19,17,20) 107.3139 107.6709 109.0572 -DE/DX = 0.0 ! ! A45 A(3,20,17) 99.7786 84.4496 108.6625 -DE/DX = 0.0 ! ! A46 A(3,20,21) 97.5485 106.7515 110.3663 -DE/DX = 0.0 ! ! A47 A(3,20,22) 92.7394 81.3226 106.6526 -DE/DX = 0.0 ! ! A48 A(17,20,21) 115.8528 115.7898 110.8783 -DE/DX = 0.0 ! ! A49 A(17,20,22) 119.6965 122.5176 107.4701 -DE/DX = 0.0 ! ! A50 A(21,20,22) 120.4937 121.6629 112.6272 -DE/DX = 0.0 ! ! A51 A(10,22,20) 118.1181 120.5176 114.2288 -DE/DX = 0.0 ! ! A52 A(10,22,23) 120.3894 117.4867 126.1081 -DE/DX = 0.0 ! ! A53 A(20,22,23) 120.7719 121.9957 119.6591 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.034 0.0 -0.0221 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 151.1209 179.9582 117.1096 -DE/DX = 0.0 ! ! D3 D(2,1,3,20) -102.6905 -77.8057 -121.5133 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) -151.1379 -179.9582 -117.1365 -DE/DX = 0.0 ! ! D5 D(5,1,3,6) 0.0169 0.0 -0.0048 -DE/DX = 0.0 ! ! D6 D(5,1,3,20) 106.2055 102.236 121.3723 -DE/DX = 0.0 ! ! D7 D(12,1,3,4) 102.6695 75.606 121.4843 -DE/DX = 0.0 ! ! D8 D(12,1,3,6) -106.1756 -104.4358 -121.384 -DE/DX = 0.0 ! ! D9 D(12,1,3,20) 0.013 -2.1997 -0.0069 -DE/DX = 0.0 ! ! D10 D(2,1,5,7) -153.6216 -179.9687 -117.9732 -DE/DX = 0.0 ! ! D11 D(2,1,5,9) 26.1884 0.0271 60.9272 -DE/DX = 0.0 ! ! D12 D(2,1,5,15) 117.5323 97.7201 148.4232 -DE/DX = 0.0 ! ! D13 D(3,1,5,7) -0.5861 -0.0061 0.7823 -DE/DX = 0.0 ! ! D14 D(3,1,5,9) 179.2239 179.9897 179.6828 -DE/DX = 0.0 ! ! D15 D(3,1,5,15) -89.4321 -82.3172 -92.8213 -DE/DX = 0.0 ! ! D16 D(12,1,5,7) 111.1098 113.9707 119.7122 -DE/DX = 0.0 ! ! D17 D(12,1,5,9) -69.0802 -66.0335 -61.3873 -DE/DX = 0.0 ! ! D18 D(2,1,12,10) 68.4868 68.9314 66.5625 -DE/DX = 0.0 ! ! D19 D(2,1,12,13) -52.7571 -53.3961 -56.0842 -DE/DX = 0.0 ! ! D20 D(2,1,12,14) -170.7506 -164.622 -177.8643 -DE/DX = 0.0 ! ! D21 D(3,1,12,10) -59.3711 -57.3362 -55.8692 -DE/DX = 0.0 ! ! D22 D(3,1,12,13) 179.385 -179.6637 -178.516 -DE/DX = 0.0 ! ! D23 D(3,1,12,14) 61.3914 69.1104 59.704 -DE/DX = 0.0 ! ! D24 D(5,1,12,10) -170.7026 -169.3232 -171.5899 -DE/DX = 0.0 ! ! D25 D(5,1,12,13) 68.0534 68.3493 65.7633 -DE/DX = 0.0 ! ! D26 D(5,1,12,14) -49.9401 -42.8766 -56.0168 -DE/DX = 0.0 ! ! D27 D(1,3,6,7) 0.5574 0.0061 -0.7738 -DE/DX = 0.0 ! ! D28 D(1,3,6,8) -179.2712 -179.9897 -179.6409 -DE/DX = 0.0 ! ! D29 D(4,3,6,7) 153.6398 179.9687 117.9945 -DE/DX = 0.0 ! ! D30 D(4,3,6,8) -26.1889 -0.0271 -60.8726 -DE/DX = 0.0 ! ! D31 D(20,3,6,7) -111.1232 -111.248 -119.699 -DE/DX = 0.0 ! ! D32 D(20,3,6,8) 69.0482 68.7562 61.4339 -DE/DX = 0.0 ! ! D33 D(1,3,20,17) -61.4153 -61.9868 -59.6993 -DE/DX = 0.0 ! ! D34 D(1,3,20,21) -179.3973 -177.2795 178.5227 -DE/DX = 0.0 ! ! D35 D(1,3,20,22) 59.3506 62.1503 55.8803 -DE/DX = 0.0 ! ! D36 D(4,3,20,17) 170.731 170.837 177.8758 -DE/DX = 0.0 ! ! D37 D(4,3,20,21) 52.749 55.5443 56.0978 -DE/DX = 0.0 ! ! D38 D(4,3,20,22) -68.5032 -65.0259 -66.5445 -DE/DX = 0.0 ! ! D39 D(6,3,20,17) 49.9126 48.9862 56.0255 -DE/DX = 0.0 ! ! D40 D(6,3,20,21) -68.0695 -66.3065 -65.7525 -DE/DX = 0.0 ! ! D41 D(6,3,20,22) 170.6784 173.1233 171.6052 -DE/DX = 0.0 ! ! D42 D(1,5,7,6) 0.9347 0.0098 -1.3117 -DE/DX = 0.0 ! ! D43 D(9,5,7,6) -178.9153 -179.9869 179.5775 -DE/DX = 0.0 ! ! D44 D(15,5,7,6) 92.7654 80.3396 80.5158 -DE/DX = 0.0 ! ! D45 D(1,5,15,14) 3.9951 -21.3394 6.3119 -DE/DX = 0.0 ! ! D46 D(7,5,15,14) -105.0011 -130.5348 -103.9389 -DE/DX = 0.0 ! ! D47 D(9,5,15,14) 138.8537 112.8365 139.3559 -DE/DX = 0.0 ! ! D48 D(3,6,7,5) -0.9241 -0.0098 1.3081 -DE/DX = 0.0 ! ! D49 D(8,6,7,5) 178.9406 179.9869 -179.6078 -DE/DX = 0.0 ! ! D50 D(11,10,12,1) -101.7649 -113.3377 -121.8918 -DE/DX = 0.0 ! ! D51 D(11,10,12,13) -1.3238 -0.4631 -0.6793 -DE/DX = 0.0 ! ! D52 D(11,10,12,14) 155.3211 -178.3838 121.7261 -DE/DX = 0.0 ! ! D53 D(22,10,12,1) 68.5413 66.7204 58.7927 -DE/DX = 0.0 ! ! D54 D(22,10,12,13) 168.9824 179.595 -179.9948 -DE/DX = 0.0 ! ! D55 D(22,10,12,14) -34.3726 1.6743 -57.5894 -DE/DX = 0.0 ! ! D56 D(11,10,22,20) 170.3605 -172.5234 -179.2656 -DE/DX = 0.0 ! ! D57 D(11,10,22,23) 0.0107 7.5171 -0.0012 -DE/DX = 0.0 ! ! D58 D(12,10,22,20) 0.016 7.4211 -0.0019 -DE/DX = 0.0 ! ! D59 D(12,10,22,23) -170.3338 -172.5384 179.2626 -DE/DX = 0.0 ! ! D60 D(1,12,14,15) 57.9681 31.8908 61.4512 -DE/DX = 0.0 ! ! D61 D(1,12,14,16) 173.3071 147.439 178.8433 -DE/DX = 0.0 ! ! D62 D(1,12,14,17) -66.005 -90.0128 -59.9906 -DE/DX = 0.0 ! ! D63 D(10,12,14,15) 156.8585 103.8401 176.5009 -DE/DX = 0.0 ! ! D64 D(10,12,14,16) -87.8025 -140.6117 -66.1071 -DE/DX = 0.0 ! ! D65 D(10,12,14,17) 32.8854 -18.0635 55.0591 -DE/DX = 0.0 ! ! D66 D(13,12,14,15) -45.4532 -74.1943 -60.0138 -DE/DX = 0.0 ! ! D67 D(13,12,14,16) 69.8858 41.3539 57.3783 -DE/DX = 0.0 ! ! D68 D(13,12,14,17) -169.4263 163.9021 178.5444 -DE/DX = 0.0 ! ! D69 D(12,14,15,5) -42.4275 -21.8933 -34.5752 -DE/DX = 0.0 ! ! D70 D(16,14,15,5) -158.4101 -139.195 -152.8734 -DE/DX = 0.0 ! ! D71 D(17,14,15,5) 83.5398 103.2221 86.6521 -DE/DX = 0.0 ! ! D72 D(12,14,17,18) 124.0754 147.7535 120.7537 -DE/DX = 0.0 ! ! D73 D(12,14,17,19) -119.6522 -96.042 -120.4258 -DE/DX = 0.0 ! ! D74 D(12,14,17,20) -0.0019 24.9458 -0.0208 -DE/DX = 0.0 ! ! D75 D(15,14,17,18) -0.0217 26.7741 -0.0298 -DE/DX = 0.0 ! ! D76 D(15,14,17,19) 116.2507 142.9786 118.7907 -DE/DX = 0.0 ! ! D77 D(15,14,17,20) -124.0989 -96.0336 -120.8043 -DE/DX = 0.0 ! ! D78 D(16,14,17,18) -116.2833 -89.43 -118.8539 -DE/DX = 0.0 ! ! D79 D(16,14,17,19) -0.0109 26.7745 -0.0334 -DE/DX = 0.0 ! ! D80 D(16,14,17,20) 119.6394 147.7623 120.3716 -DE/DX = 0.0 ! ! D81 D(14,17,20,3) 65.9884 57.9812 60.0197 -DE/DX = 0.0 ! ! D82 D(14,17,20,21) 169.3819 163.9227 -178.5152 -DE/DX = 0.0 ! ! D83 D(14,17,20,22) -32.8774 -18.031 -55.0296 -DE/DX = 0.0 ! ! D84 D(18,17,20,3) -57.9732 -64.5614 -61.4147 -DE/DX = 0.0 ! ! D85 D(18,17,20,21) 45.4203 41.3802 60.0503 -DE/DX = 0.0 ! ! D86 D(18,17,20,22) -156.8391 -140.5736 -176.464 -DE/DX = 0.0 ! ! D87 D(19,17,20,3) -173.3191 179.8911 -178.8069 -DE/DX = 0.0 ! ! D88 D(19,17,20,21) -69.9255 -74.1673 -57.3418 -DE/DX = 0.0 ! ! D89 D(19,17,20,22) 87.8151 103.8789 66.1438 -DE/DX = 0.0 ! ! D90 D(3,20,22,10) -68.5364 -76.0419 -58.793 -DE/DX = 0.0 ! ! D91 D(3,20,22,23) 101.7749 103.9157 121.8908 -DE/DX = 0.0 ! ! D92 D(17,20,22,10) 34.3508 1.6407 57.5849 -DE/DX = 0.0 ! ! D93 D(17,20,22,23) -155.3378 -178.4017 -121.7313 -DE/DX = 0.0 ! ! D94 D(21,20,22,10) -168.953 179.5738 179.9938 -DE/DX = 0.0 ! ! D95 D(21,20,22,23) 1.3583 -0.4686 0.6776 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056046 -0.760606 2.744087 2 1 0 -0.911727 -1.414668 2.927925 3 6 0 -0.073757 0.649374 2.755572 4 1 0 -0.945536 1.278805 2.949323 5 6 0 1.313676 -1.181484 3.145962 6 6 0 1.285073 1.097896 3.164098 7 8 0 2.098053 -0.033604 3.378375 8 8 0 1.815297 2.182097 3.345782 9 8 0 1.870639 -2.254913 3.310886 10 6 0 -1.240113 -0.750052 0.390215 11 1 0 -2.179393 -1.317796 0.324669 12 6 0 -0.035170 -1.394131 0.669019 13 1 0 -0.010966 -2.481265 0.849457 14 6 0 1.248907 -0.779734 0.229318 15 1 0 2.098051 -1.158881 0.860651 16 1 0 1.450264 -1.138509 -0.819058 17 6 0 1.229551 0.742189 0.241196 18 1 0 2.068664 1.132948 0.878858 19 1 0 1.421702 1.122300 -0.801336 20 6 0 -0.069684 1.316656 0.690140 21 1 0 -0.072947 2.400938 0.888269 22 6 0 -1.257904 0.646571 0.401277 23 1 0 -2.211380 1.191136 0.344716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092604 0.000000 3 C 1.410138 2.234316 0.000000 4 H 2.234393 2.693770 1.092576 0.000000 5 C 1.488214 2.248184 2.330111 3.346002 0.000000 6 C 2.330030 3.345846 1.488114 2.248216 2.279632 7 O 2.360296 3.342008 2.360318 3.342146 1.409572 8 O 3.538851 4.532988 2.503220 2.931777 3.406645 9 O 2.503264 2.931592 3.538917 4.533071 1.220516 10 C 2.634926 2.643771 2.985581 3.279035 3.781813 11 H 3.266901 2.897119 3.769980 3.892755 4.492193 12 C 2.169723 2.423103 2.920806 3.629482 2.828401 13 H 2.559751 2.503803 3.665804 4.406925 2.952633 14 C 2.833254 3.514819 3.189631 4.056056 2.944895 15 H 2.888959 3.660301 3.402537 4.423605 2.416278 16 H 3.886873 4.437921 4.277516 5.077791 3.967605 17 C 3.189924 4.056552 2.833604 3.514671 3.485006 18 H 3.402795 4.423997 2.888921 3.659713 3.326614 19 H 4.277744 5.078236 3.887370 4.437989 4.571679 20 C 2.921284 3.629993 2.170551 2.423315 3.766357 21 H 3.666020 4.407108 2.560234 2.503705 4.455743 22 C 2.985526 3.279100 2.635321 2.643829 4.181878 23 H 3.769846 3.892593 3.267286 2.897243 5.089432 6 7 8 9 10 6 C 0.000000 7 O 1.409661 0.000000 8 O 1.220507 2.233908 0.000000 9 O 3.406724 2.233940 4.437493 0.000000 10 C 4.181615 4.537152 5.164146 4.524567 0.000000 11 H 5.089248 5.410250 6.110149 5.118441 1.099489 12 C 3.765457 3.707059 4.835153 3.369349 1.394438 13 H 4.455074 4.102979 5.595876 3.106494 2.172281 14 C 3.484213 3.345791 4.336542 3.472573 2.494391 15 H 3.325634 2.757749 4.173483 2.693817 3.395848 16 H 4.571032 4.388495 5.339061 4.298780 2.975124 17 C 2.944991 3.346348 3.472015 4.337813 2.889330 18 H 2.416105 2.758494 2.692698 4.175114 3.838289 19 H 3.967862 4.389026 4.298450 5.340176 3.465653 20 C 2.829079 3.707950 3.369655 4.836245 2.393980 21 H 2.953225 4.103762 3.106884 5.596745 3.396921 22 C 3.782011 4.537422 4.524656 5.164515 1.396780 23 H 4.492526 5.410571 5.118840 6.110343 2.171092 11 12 13 14 15 11 H 0.000000 12 C 2.173038 0.000000 13 H 2.516176 1.102272 0.000000 14 C 3.471576 1.489857 2.206141 0.000000 15 H 4.313821 2.154692 2.489333 1.124001 0.000000 16 H 3.809811 2.118072 2.592707 1.126213 1.800408 17 C 3.983893 2.519210 3.507068 1.522093 2.179928 18 H 4.935510 3.294887 4.169924 2.179967 2.292089 19 H 4.493310 3.258350 4.214657 2.170216 2.902315 20 C 3.394816 2.711090 3.801715 2.519105 3.294910 21 H 4.310886 3.801585 4.882751 3.506878 4.169689 22 C 2.171117 2.393999 3.396922 2.889294 3.838374 23 H 2.509216 3.394800 4.310814 3.983871 4.935581 16 17 18 19 20 16 H 0.000000 17 C 2.170226 0.000000 18 H 2.902560 1.124018 0.000000 19 H 2.261059 1.126178 1.800479 0.000000 20 C 3.258183 1.489823 2.154505 2.118137 0.000000 21 H 4.214596 2.206049 2.488852 2.593001 1.102240 22 C 3.465530 2.494434 3.395689 2.975379 1.394390 23 H 4.493245 3.471638 4.313637 3.810178 2.173001 21 22 23 21 H 0.000000 22 C 2.172346 0.000000 23 H 2.516339 1.099484 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 -0.292085 -0.705250 -1.099317 2 1 0 0.065749 -1.347324 -1.907698 3 6 0 -0.291787 0.704888 -1.099760 4 1 0 0.066741 1.346446 -1.908205 5 6 0 -1.425505 -1.139501 -0.238177 6 6 0 -1.424693 1.140130 -0.238615 7 8 0 -2.077292 0.000590 0.273935 8 8 0 -1.885312 2.219233 0.097549 9 8 0 -1.887023 -2.218260 0.097890 10 6 0 2.306491 -0.699409 -0.663188 11 1 0 2.914847 -1.256183 -1.390362 12 6 0 1.369876 -1.355831 0.134508 13 1 0 1.210716 -2.441676 0.031496 14 6 0 0.965281 -0.760717 1.439045 15 1 0 -0.045600 -1.145034 1.745313 16 1 0 1.692201 -1.130428 2.215741 17 6 0 0.966163 0.761376 1.438681 18 1 0 -0.044389 1.147055 1.744383 19 1 0 1.693334 1.130630 2.215309 20 6 0 1.371497 1.355258 0.133851 21 1 0 1.212905 2.441074 0.029999 22 6 0 2.307186 0.697371 -0.663641 23 1 0 2.915970 1.253033 -1.391301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201628 0.8808164 0.6753669 ********************************************************************** 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 -- -1.55557 -1.45665 -1.44459 -1.36912 -1.23236 Alpha occ. eigenvalues -- -1.19012 -1.18107 -0.97165 -0.89234 -0.86949 Alpha occ. eigenvalues -- -0.83228 -0.81027 -0.67967 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64683 -0.63203 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55533 -0.54826 -0.54275 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46963 -0.45538 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36668 -0.34276 Alpha virt. eigenvalues -- -0.04044 -0.02011 0.03383 0.05261 0.06311 Alpha virt. eigenvalues -- 0.06703 0.09317 0.10607 0.11562 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12753 0.13248 0.13832 0.14306 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17565 0.18170 0.19090 Alpha virt. eigenvalues -- 0.19533 0.22628 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.205047 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.829421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205408 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829372 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.677303 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677263 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.264550 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263256 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263253 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148909 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859920 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080717 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861883 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151513 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892500 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.897141 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.151522 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892492 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897111 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.080587 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861880 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.149035 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859917 Mulliken charges: 1 1 C -0.205047 2 H 0.170579 3 C -0.205408 4 H 0.170628 5 C 0.322697 6 C 0.322737 7 O -0.264550 8 O -0.263256 9 O -0.263253 10 C -0.148909 11 H 0.140080 12 C -0.080717 13 H 0.138117 14 C -0.151513 15 H 0.107500 16 H 0.102859 17 C -0.151522 18 H 0.107508 19 H 0.102889 20 C -0.080587 21 H 0.138120 22 C -0.149035 23 H 0.140083 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034469 3 C -0.034780 5 C 0.322697 6 C 0.322737 7 O -0.264550 8 O -0.263256 9 O -0.263253 10 C -0.008828 12 C 0.057400 14 C 0.058846 17 C 0.058875 20 C 0.057533 22 C -0.008952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2732 Y= -0.0018 Z= -1.7777 Tot= 5.5648 N-N= 4.705593504363D+02 E-N=-8.432701922260D+02 KE=-4.715047581576D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RAM1|ZDO|C10H10O3|JL8013|15-Oct-201 5|0||# opt=qst2 freq am1 geom=connectivity integral=grid=ultrafine||DA _iii_QTS2_TS||0,1|C,-0.0560460371,-0.7606059039,2.7440866551|H,-0.9117 265641,-1.4146681213,2.9279247633|C,-0.0737567214,0.6493743131,2.75557 17468|H,-0.9455359835,1.27880513,2.9493226915|C,1.3136758396,-1.181483 8223,3.1459619544|C,1.2850730401,1.0978963461,3.1640980681|O,2.0980530 83,-0.0336038395,3.3783747347|O,1.8152969128,2.1820972373,3.3457820825 |O,1.8706389666,-2.2549133946,3.3108859602|C,-1.2401125084,-0.75005162 08,0.3902149418|H,-2.179392825,-1.3177956196,0.3246692875|C,-0.0351702 5,-1.3941314681,0.6690189446|H,-0.0109658438,-2.4812653581,0.849456652 6|C,1.2489069153,-0.7797344704,0.2293180441|H,2.0980508422,-1.15888083 22,0.8606514754|H,1.4502635263,-1.1385091967,-0.8190582628|C,1.2295508 47,0.7421894399,0.2411955732|H,2.0686639803,1.1329479545,0.8788579626| H,1.421701626,1.1222996648,-0.8013360103|C,-0.0696835842,1.3166562293, 0.6901400793|H,-0.0729469055,2.4009380368,0.8882686879|C,-1.2579039471 ,0.6465711675,0.4012766822|H,-2.2113795888,1.1911363581,0.3447164654|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=5.600e-009|RMSF= 3.189e-005|Dipole=-1.7902319,-0.0122687,-1.2602583|PG=C01 [X(C10H10O3) ]||@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 2 minutes 35.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 15:39:12 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.chk" -------------- DA_iii_QTS2_TS -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0560460371,-0.7606059039,2.7440866551 H,0,-0.9117265641,-1.4146681213,2.9279247633 C,0,-0.0737567214,0.6493743131,2.7555717468 H,0,-0.9455359835,1.27880513,2.9493226915 C,0,1.3136758396,-1.1814838223,3.1459619544 C,0,1.2850730401,1.0978963461,3.1640980681 O,0,2.098053083,-0.0336038395,3.3783747347 O,0,1.8152969128,2.1820972373,3.3457820825 O,0,1.8706389666,-2.2549133946,3.3108859602 C,0,-1.2401125084,-0.7500516208,0.3902149418 H,0,-2.179392825,-1.3177956196,0.3246692875 C,0,-0.03517025,-1.3941314681,0.6690189446 H,0,-0.0109658438,-2.4812653581,0.8494566526 C,0,1.2489069153,-0.7797344704,0.2293180441 H,0,2.0980508422,-1.1588808322,0.8606514754 H,0,1.4502635263,-1.1385091967,-0.8190582628 C,0,1.229550847,0.7421894399,0.2411955732 H,0,2.0686639803,1.1329479545,0.8788579626 H,0,1.421701626,1.1222996648,-0.8013360103 C,0,-0.0696835842,1.3166562293,0.6901400793 H,0,-0.0729469055,2.4009380368,0.8882686879 C,0,-1.2579039471,0.6465711675,0.4012766822 H,0,-2.2113795888,1.1911363581,0.3447164654 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4101 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4882 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.1697 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0926 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.4881 calculate D2E/DX2 analytically ! ! R7 R(3,20) 2.1706 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.4096 calculate D2E/DX2 analytically ! ! R9 R(5,9) 1.2205 calculate D2E/DX2 analytically ! ! R10 R(5,15) 2.4163 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.4097 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.2205 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0995 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.3944 calculate D2E/DX2 analytically ! ! R15 R(10,22) 1.3968 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1023 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.4899 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.124 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.1262 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.5221 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.124 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.1262 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.4898 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.1022 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.3944 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.0995 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 125.9694 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4024 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 89.6368 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 106.9859 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 107.4493 calculate D2E/DX2 analytically ! ! A6 A(5,1,12) 99.6034 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 125.9798 calculate D2E/DX2 analytically ! ! A8 A(1,3,6) 106.9859 calculate D2E/DX2 analytically ! ! A9 A(1,3,20) 107.4346 calculate D2E/DX2 analytically ! ! A10 A(4,3,6) 120.4157 calculate D2E/DX2 analytically ! ! A11 A(4,3,20) 89.6067 calculate D2E/DX2 analytically ! ! A12 A(6,3,20) 99.6052 calculate D2E/DX2 analytically ! ! A13 A(1,5,7) 109.0492 calculate D2E/DX2 analytically ! ! A14 A(1,5,9) 134.847 calculate D2E/DX2 analytically ! ! A15 A(1,5,15) 92.3341 calculate D2E/DX2 analytically ! ! A16 A(7,5,9) 116.1035 calculate D2E/DX2 analytically ! ! A17 A(7,5,15) 88.1483 calculate D2E/DX2 analytically ! ! A18 A(9,5,15) 89.3063 calculate D2E/DX2 analytically ! ! A19 A(3,6,7) 109.0514 calculate D2E/DX2 analytically ! ! A20 A(3,6,8) 134.8534 calculate D2E/DX2 analytically ! ! A21 A(7,6,8) 116.095 calculate D2E/DX2 analytically ! ! A22 A(5,7,6) 107.9188 calculate D2E/DX2 analytically ! ! A23 A(11,10,12) 120.7709 calculate D2E/DX2 analytically ! ! A24 A(11,10,22) 120.3913 calculate D2E/DX2 analytically ! ! A25 A(12,10,22) 118.1163 calculate D2E/DX2 analytically ! ! A26 A(1,12,10) 92.7535 calculate D2E/DX2 analytically ! ! A27 A(1,12,13) 97.5639 calculate D2E/DX2 analytically ! ! A28 A(1,12,14) 99.7958 calculate D2E/DX2 analytically ! ! A29 A(10,12,13) 120.481 calculate D2E/DX2 analytically ! ! A30 A(10,12,14) 119.6875 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 115.8559 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 110.2578 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 107.3048 calculate D2E/DX2 analytically ! ! A34 A(12,14,17) 113.5205 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 106.2802 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 110.0296 calculate D2E/DX2 analytically ! ! A37 A(16,14,17) 109.1516 calculate D2E/DX2 analytically ! ! A38 A(5,15,14) 106.8074 calculate D2E/DX2 analytically ! ! A39 A(14,17,18) 110.0316 calculate D2E/DX2 analytically ! ! A40 A(14,17,19) 109.153 calculate D2E/DX2 analytically ! ! A41 A(14,17,20) 113.5152 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 106.2875 calculate D2E/DX2 analytically ! ! A43 A(18,17,20) 110.2445 calculate D2E/DX2 analytically ! ! A44 A(19,17,20) 107.3139 calculate D2E/DX2 analytically ! ! A45 A(3,20,17) 99.7786 calculate D2E/DX2 analytically ! ! A46 A(3,20,21) 97.5485 calculate D2E/DX2 analytically ! ! A47 A(3,20,22) 92.7394 calculate D2E/DX2 analytically ! ! A48 A(17,20,21) 115.8528 calculate D2E/DX2 analytically ! ! A49 A(17,20,22) 119.6965 calculate D2E/DX2 analytically ! ! A50 A(21,20,22) 120.4937 calculate D2E/DX2 analytically ! ! A51 A(10,22,20) 118.1181 calculate D2E/DX2 analytically ! ! A52 A(10,22,23) 120.3894 calculate D2E/DX2 analytically ! ! A53 A(20,22,23) 120.7719 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.034 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 151.1209 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,20) -102.6905 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) -151.1379 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,6) 0.0169 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,20) 106.2055 calculate D2E/DX2 analytically ! ! D7 D(12,1,3,4) 102.6695 calculate D2E/DX2 analytically ! ! D8 D(12,1,3,6) -106.1756 calculate D2E/DX2 analytically ! ! D9 D(12,1,3,20) 0.013 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,7) -153.6216 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,9) 26.1884 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,15) 117.5323 calculate D2E/DX2 analytically ! ! D13 D(3,1,5,7) -0.5861 calculate D2E/DX2 analytically ! ! D14 D(3,1,5,9) 179.2239 calculate D2E/DX2 analytically ! ! D15 D(3,1,5,15) -89.4321 calculate D2E/DX2 analytically ! ! D16 D(12,1,5,7) 111.1098 calculate D2E/DX2 analytically ! ! D17 D(12,1,5,9) -69.0802 calculate D2E/DX2 analytically ! ! D18 D(2,1,12,10) 68.4868 calculate D2E/DX2 analytically ! ! D19 D(2,1,12,13) -52.7571 calculate D2E/DX2 analytically ! ! D20 D(2,1,12,14) -170.7506 calculate D2E/DX2 analytically ! ! D21 D(3,1,12,10) -59.3711 calculate D2E/DX2 analytically ! ! D22 D(3,1,12,13) 179.385 calculate D2E/DX2 analytically ! ! D23 D(3,1,12,14) 61.3914 calculate D2E/DX2 analytically ! ! D24 D(5,1,12,10) -170.7026 calculate D2E/DX2 analytically ! ! D25 D(5,1,12,13) 68.0534 calculate D2E/DX2 analytically ! ! D26 D(5,1,12,14) -49.9401 calculate D2E/DX2 analytically ! ! D27 D(1,3,6,7) 0.5574 calculate D2E/DX2 analytically ! ! D28 D(1,3,6,8) -179.2712 calculate D2E/DX2 analytically ! ! D29 D(4,3,6,7) 153.6398 calculate D2E/DX2 analytically ! ! D30 D(4,3,6,8) -26.1889 calculate D2E/DX2 analytically ! ! D31 D(20,3,6,7) -111.1232 calculate D2E/DX2 analytically ! ! D32 D(20,3,6,8) 69.0482 calculate D2E/DX2 analytically ! ! D33 D(1,3,20,17) -61.4153 calculate D2E/DX2 analytically ! ! D34 D(1,3,20,21) -179.3973 calculate D2E/DX2 analytically ! ! D35 D(1,3,20,22) 59.3506 calculate D2E/DX2 analytically ! ! D36 D(4,3,20,17) 170.731 calculate D2E/DX2 analytically ! ! D37 D(4,3,20,21) 52.749 calculate D2E/DX2 analytically ! ! D38 D(4,3,20,22) -68.5032 calculate D2E/DX2 analytically ! ! D39 D(6,3,20,17) 49.9126 calculate D2E/DX2 analytically ! ! D40 D(6,3,20,21) -68.0695 calculate D2E/DX2 analytically ! ! D41 D(6,3,20,22) 170.6784 calculate D2E/DX2 analytically ! ! D42 D(1,5,7,6) 0.9347 calculate D2E/DX2 analytically ! ! D43 D(9,5,7,6) -178.9153 calculate D2E/DX2 analytically ! ! D44 D(15,5,7,6) 92.7654 calculate D2E/DX2 analytically ! ! D45 D(1,5,15,14) 3.9951 calculate D2E/DX2 analytically ! ! D46 D(7,5,15,14) -105.0011 calculate D2E/DX2 analytically ! ! D47 D(9,5,15,14) 138.8537 calculate D2E/DX2 analytically ! ! D48 D(3,6,7,5) -0.9241 calculate D2E/DX2 analytically ! ! D49 D(8,6,7,5) 178.9406 calculate D2E/DX2 analytically ! ! D50 D(11,10,12,1) -101.7649 calculate D2E/DX2 analytically ! ! D51 D(11,10,12,13) -1.3238 calculate D2E/DX2 analytically ! ! D52 D(11,10,12,14) 155.3211 calculate D2E/DX2 analytically ! ! D53 D(22,10,12,1) 68.5413 calculate D2E/DX2 analytically ! ! D54 D(22,10,12,13) 168.9824 calculate D2E/DX2 analytically ! ! D55 D(22,10,12,14) -34.3726 calculate D2E/DX2 analytically ! ! D56 D(11,10,22,20) 170.3605 calculate D2E/DX2 analytically ! ! D57 D(11,10,22,23) 0.0107 calculate D2E/DX2 analytically ! ! D58 D(12,10,22,20) 0.016 calculate D2E/DX2 analytically ! ! D59 D(12,10,22,23) -170.3338 calculate D2E/DX2 analytically ! ! D60 D(1,12,14,15) 57.9681 calculate D2E/DX2 analytically ! ! D61 D(1,12,14,16) 173.3071 calculate D2E/DX2 analytically ! ! D62 D(1,12,14,17) -66.005 calculate D2E/DX2 analytically ! ! D63 D(10,12,14,15) 156.8585 calculate D2E/DX2 analytically ! ! D64 D(10,12,14,16) -87.8025 calculate D2E/DX2 analytically ! ! D65 D(10,12,14,17) 32.8854 calculate D2E/DX2 analytically ! ! D66 D(13,12,14,15) -45.4532 calculate D2E/DX2 analytically ! ! D67 D(13,12,14,16) 69.8858 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,17) -169.4263 calculate D2E/DX2 analytically ! ! D69 D(12,14,15,5) -42.4275 calculate D2E/DX2 analytically ! ! D70 D(16,14,15,5) -158.4101 calculate D2E/DX2 analytically ! ! D71 D(17,14,15,5) 83.5398 calculate D2E/DX2 analytically ! ! D72 D(12,14,17,18) 124.0754 calculate D2E/DX2 analytically ! ! D73 D(12,14,17,19) -119.6522 calculate D2E/DX2 analytically ! ! D74 D(12,14,17,20) -0.0019 calculate D2E/DX2 analytically ! ! D75 D(15,14,17,18) -0.0217 calculate D2E/DX2 analytically ! ! D76 D(15,14,17,19) 116.2507 calculate D2E/DX2 analytically ! ! D77 D(15,14,17,20) -124.0989 calculate D2E/DX2 analytically ! ! D78 D(16,14,17,18) -116.2833 calculate D2E/DX2 analytically ! ! D79 D(16,14,17,19) -0.0109 calculate D2E/DX2 analytically ! ! D80 D(16,14,17,20) 119.6394 calculate D2E/DX2 analytically ! ! D81 D(14,17,20,3) 65.9884 calculate D2E/DX2 analytically ! ! D82 D(14,17,20,21) 169.3819 calculate D2E/DX2 analytically ! ! D83 D(14,17,20,22) -32.8774 calculate D2E/DX2 analytically ! ! D84 D(18,17,20,3) -57.9732 calculate D2E/DX2 analytically ! ! D85 D(18,17,20,21) 45.4203 calculate D2E/DX2 analytically ! ! D86 D(18,17,20,22) -156.8391 calculate D2E/DX2 analytically ! ! D87 D(19,17,20,3) -173.3191 calculate D2E/DX2 analytically ! ! D88 D(19,17,20,21) -69.9255 calculate D2E/DX2 analytically ! ! D89 D(19,17,20,22) 87.8151 calculate D2E/DX2 analytically ! ! D90 D(3,20,22,10) -68.5364 calculate D2E/DX2 analytically ! ! D91 D(3,20,22,23) 101.7749 calculate D2E/DX2 analytically ! ! D92 D(17,20,22,10) 34.3508 calculate D2E/DX2 analytically ! ! D93 D(17,20,22,23) -155.3378 calculate D2E/DX2 analytically ! ! D94 D(21,20,22,10) -168.953 calculate D2E/DX2 analytically ! ! D95 D(21,20,22,23) 1.3583 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056046 -0.760606 2.744087 2 1 0 -0.911727 -1.414668 2.927925 3 6 0 -0.073757 0.649374 2.755572 4 1 0 -0.945536 1.278805 2.949323 5 6 0 1.313676 -1.181484 3.145962 6 6 0 1.285073 1.097896 3.164098 7 8 0 2.098053 -0.033604 3.378375 8 8 0 1.815297 2.182097 3.345782 9 8 0 1.870639 -2.254913 3.310886 10 6 0 -1.240113 -0.750052 0.390215 11 1 0 -2.179393 -1.317796 0.324669 12 6 0 -0.035170 -1.394131 0.669019 13 1 0 -0.010966 -2.481265 0.849457 14 6 0 1.248907 -0.779734 0.229318 15 1 0 2.098051 -1.158881 0.860651 16 1 0 1.450264 -1.138509 -0.819058 17 6 0 1.229551 0.742189 0.241196 18 1 0 2.068664 1.132948 0.878858 19 1 0 1.421702 1.122300 -0.801336 20 6 0 -0.069684 1.316656 0.690140 21 1 0 -0.072947 2.400938 0.888269 22 6 0 -1.257904 0.646571 0.401277 23 1 0 -2.211380 1.191136 0.344716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092604 0.000000 3 C 1.410138 2.234316 0.000000 4 H 2.234393 2.693770 1.092576 0.000000 5 C 1.488214 2.248184 2.330111 3.346002 0.000000 6 C 2.330030 3.345846 1.488114 2.248216 2.279632 7 O 2.360296 3.342008 2.360318 3.342146 1.409572 8 O 3.538851 4.532988 2.503220 2.931777 3.406645 9 O 2.503264 2.931592 3.538917 4.533071 1.220516 10 C 2.634926 2.643771 2.985581 3.279035 3.781813 11 H 3.266901 2.897119 3.769980 3.892755 4.492193 12 C 2.169723 2.423103 2.920806 3.629482 2.828401 13 H 2.559751 2.503803 3.665804 4.406925 2.952633 14 C 2.833254 3.514819 3.189631 4.056056 2.944895 15 H 2.888959 3.660301 3.402537 4.423605 2.416278 16 H 3.886873 4.437921 4.277516 5.077791 3.967605 17 C 3.189924 4.056552 2.833604 3.514671 3.485006 18 H 3.402795 4.423997 2.888921 3.659713 3.326614 19 H 4.277744 5.078236 3.887370 4.437989 4.571679 20 C 2.921284 3.629993 2.170551 2.423315 3.766357 21 H 3.666020 4.407108 2.560234 2.503705 4.455743 22 C 2.985526 3.279100 2.635321 2.643829 4.181878 23 H 3.769846 3.892593 3.267286 2.897243 5.089432 6 7 8 9 10 6 C 0.000000 7 O 1.409661 0.000000 8 O 1.220507 2.233908 0.000000 9 O 3.406724 2.233940 4.437493 0.000000 10 C 4.181615 4.537152 5.164146 4.524567 0.000000 11 H 5.089248 5.410250 6.110149 5.118441 1.099489 12 C 3.765457 3.707059 4.835153 3.369349 1.394438 13 H 4.455074 4.102979 5.595876 3.106494 2.172281 14 C 3.484213 3.345791 4.336542 3.472573 2.494391 15 H 3.325634 2.757749 4.173483 2.693817 3.395848 16 H 4.571032 4.388495 5.339061 4.298780 2.975124 17 C 2.944991 3.346348 3.472015 4.337813 2.889330 18 H 2.416105 2.758494 2.692698 4.175114 3.838289 19 H 3.967862 4.389026 4.298450 5.340176 3.465653 20 C 2.829079 3.707950 3.369655 4.836245 2.393980 21 H 2.953225 4.103762 3.106884 5.596745 3.396921 22 C 3.782011 4.537422 4.524656 5.164515 1.396780 23 H 4.492526 5.410571 5.118840 6.110343 2.171092 11 12 13 14 15 11 H 0.000000 12 C 2.173038 0.000000 13 H 2.516176 1.102272 0.000000 14 C 3.471576 1.489857 2.206141 0.000000 15 H 4.313821 2.154692 2.489333 1.124001 0.000000 16 H 3.809811 2.118072 2.592707 1.126213 1.800408 17 C 3.983893 2.519210 3.507068 1.522093 2.179928 18 H 4.935510 3.294887 4.169924 2.179967 2.292089 19 H 4.493310 3.258350 4.214657 2.170216 2.902315 20 C 3.394816 2.711090 3.801715 2.519105 3.294910 21 H 4.310886 3.801585 4.882751 3.506878 4.169689 22 C 2.171117 2.393999 3.396922 2.889294 3.838374 23 H 2.509216 3.394800 4.310814 3.983871 4.935581 16 17 18 19 20 16 H 0.000000 17 C 2.170226 0.000000 18 H 2.902560 1.124018 0.000000 19 H 2.261059 1.126178 1.800479 0.000000 20 C 3.258183 1.489823 2.154505 2.118137 0.000000 21 H 4.214596 2.206049 2.488852 2.593001 1.102240 22 C 3.465530 2.494434 3.395689 2.975379 1.394390 23 H 4.493245 3.471638 4.313637 3.810178 2.173001 21 22 23 21 H 0.000000 22 C 2.172346 0.000000 23 H 2.516339 1.099484 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 -0.292085 -0.705250 -1.099317 2 1 0 0.065749 -1.347324 -1.907698 3 6 0 -0.291787 0.704888 -1.099760 4 1 0 0.066741 1.346446 -1.908205 5 6 0 -1.425505 -1.139501 -0.238177 6 6 0 -1.424693 1.140130 -0.238615 7 8 0 -2.077292 0.000590 0.273935 8 8 0 -1.885312 2.219233 0.097549 9 8 0 -1.887023 -2.218260 0.097890 10 6 0 2.306491 -0.699409 -0.663188 11 1 0 2.914847 -1.256183 -1.390362 12 6 0 1.369876 -1.355831 0.134508 13 1 0 1.210716 -2.441676 0.031496 14 6 0 0.965281 -0.760717 1.439045 15 1 0 -0.045600 -1.145034 1.745313 16 1 0 1.692201 -1.130428 2.215741 17 6 0 0.966163 0.761376 1.438681 18 1 0 -0.044389 1.147055 1.744383 19 1 0 1.693334 1.130630 2.215309 20 6 0 1.371497 1.355258 0.133851 21 1 0 1.212905 2.441074 0.029999 22 6 0 2.307186 0.697371 -0.663641 23 1 0 2.915970 1.253033 -1.391301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201628 0.8808164 0.6753669 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 470.5593504363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_QTS2_TS.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) = -0.504197950977E-01 A.U. after 2 cycles NFock= 1 Conv=0.69D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.47D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.41D-09 Max=1.07D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.68D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55557 -1.45665 -1.44459 -1.36912 -1.23236 Alpha occ. eigenvalues -- -1.19012 -1.18107 -0.97165 -0.89234 -0.86949 Alpha occ. eigenvalues -- -0.83228 -0.81027 -0.67967 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64683 -0.63203 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55533 -0.54826 -0.54275 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46963 -0.45538 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36668 -0.34276 Alpha virt. eigenvalues -- -0.04044 -0.02011 0.03383 0.05261 0.06311 Alpha virt. eigenvalues -- 0.06703 0.09317 0.10607 0.11562 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12753 0.13248 0.13832 0.14306 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17565 0.18170 0.19090 Alpha virt. eigenvalues -- 0.19533 0.22628 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.205047 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.829421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205408 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829372 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.677303 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677263 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.264550 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263256 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263253 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148909 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859920 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080717 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861883 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151513 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892500 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.897141 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.151522 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892492 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897111 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.080587 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861880 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.149035 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859917 Mulliken charges: 1 1 C -0.205047 2 H 0.170579 3 C -0.205408 4 H 0.170628 5 C 0.322697 6 C 0.322737 7 O -0.264550 8 O -0.263256 9 O -0.263253 10 C -0.148909 11 H 0.140080 12 C -0.080717 13 H 0.138117 14 C -0.151513 15 H 0.107500 16 H 0.102859 17 C -0.151522 18 H 0.107508 19 H 0.102889 20 C -0.080587 21 H 0.138120 22 C -0.149035 23 H 0.140083 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034469 3 C -0.034780 5 C 0.322697 6 C 0.322737 7 O -0.264550 8 O -0.263256 9 O -0.263253 10 C -0.008828 12 C 0.057400 14 C 0.058846 17 C 0.058875 20 C 0.057533 22 C -0.008952 APT charges: 1 1 C -0.135640 2 H 0.094359 3 C -0.136918 4 H 0.094494 5 C 1.154948 6 C 1.155331 7 O -0.819697 8 O -0.718225 9 O -0.718203 10 C -0.156747 11 H 0.140657 12 C -0.119723 13 H 0.098375 14 C -0.063058 15 H 0.057099 16 H 0.058078 17 C -0.063216 18 H 0.057115 19 H 0.058134 20 C -0.118757 21 H 0.098298 22 C -0.157380 23 H 0.140655 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041280 3 C -0.042424 5 C 1.154948 6 C 1.155331 7 O -0.819697 8 O -0.718225 9 O -0.718203 10 C -0.016090 12 C -0.021347 14 C 0.052119 17 C 0.052033 20 C -0.020458 22 C -0.016726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2732 Y= -0.0018 Z= -1.7777 Tot= 5.5648 N-N= 4.705593504363D+02 E-N=-8.432701922272D+02 KE=-4.715047581495D+01 Exact polarizability: 112.833 0.000 122.731 -7.059 0.001 70.254 Approx polarizability: 87.638 0.000 117.856 -8.093 -0.002 51.665 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.7367 -0.7186 -0.3853 -0.0047 1.0517 1.9848 Low frequencies --- 2.7054 60.9947 123.8742 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3248320 16.5116927 8.9847855 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.7367 60.9938 123.8741 Red. masses -- 7.0429 4.4917 7.1608 Frc consts -- 2.7410 0.0098 0.0647 IR Inten -- 96.7151 0.5527 0.0419 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.13 0.23 0.01 0.03 -0.03 0.01 0.18 -0.06 2 1 -0.28 0.12 -0.21 0.07 0.07 -0.04 0.00 0.26 -0.13 3 6 0.25 0.12 0.23 -0.01 0.03 0.03 -0.01 0.18 0.06 4 1 -0.28 -0.12 -0.21 -0.07 0.07 0.04 0.00 0.26 0.13 5 6 0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 0.07 0.00 6 6 0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 0.07 0.00 7 8 0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 8 8 -0.01 0.00 0.00 0.01 -0.07 0.19 -0.33 0.01 -0.11 9 8 -0.01 0.00 0.00 -0.01 -0.07 -0.19 0.33 0.01 0.11 10 6 0.05 0.09 -0.05 -0.04 -0.10 0.07 -0.08 -0.15 -0.02 11 1 0.18 -0.05 0.18 -0.07 -0.20 0.13 -0.15 -0.21 -0.04 12 6 -0.32 0.07 -0.16 -0.09 0.04 0.12 -0.15 -0.06 -0.03 13 1 -0.04 0.02 -0.05 -0.16 0.04 0.22 -0.30 -0.04 -0.05 14 6 0.00 0.00 0.00 -0.10 0.18 0.05 -0.04 -0.04 0.00 15 1 0.02 0.01 0.08 -0.16 0.33 0.02 -0.05 0.02 0.06 16 1 0.07 -0.03 -0.08 -0.19 0.15 0.12 -0.02 -0.09 -0.05 17 6 0.00 0.00 0.00 0.10 0.18 -0.05 0.05 -0.04 0.00 18 1 0.02 -0.01 0.08 0.16 0.33 -0.02 0.05 0.02 -0.06 19 1 0.07 0.03 -0.08 0.19 0.15 -0.12 0.02 -0.09 0.05 20 6 -0.32 -0.07 -0.16 0.09 0.04 -0.12 0.15 -0.06 0.03 21 1 -0.04 -0.02 -0.05 0.16 0.04 -0.22 0.30 -0.04 0.05 22 6 0.05 -0.09 -0.05 0.04 -0.10 -0.07 0.08 -0.15 0.02 23 1 0.18 0.05 0.18 0.07 -0.20 -0.13 0.15 -0.21 0.04 4 5 6 A A A Frequencies -- 139.1924 167.4129 218.8845 Red. masses -- 8.3706 14.3815 4.4437 Frc consts -- 0.0956 0.2375 0.1254 IR Inten -- 4.1593 0.3620 0.2173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 2 1 -0.04 -0.01 -0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 3 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 4 1 -0.04 0.01 -0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 5 6 0.11 0.00 -0.03 0.11 0.00 0.06 0.04 0.07 -0.03 6 6 0.11 0.00 -0.03 0.11 0.00 0.06 -0.04 0.07 0.03 7 8 0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 8 8 0.29 0.01 0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 9 8 0.29 -0.01 0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 10 6 -0.10 0.00 0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 11 1 -0.04 0.00 0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 12 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 13 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 14 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 15 1 -0.24 -0.01 -0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 16 1 -0.26 0.01 -0.02 -0.10 0.00 0.00 0.24 0.18 0.11 17 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 18 1 -0.24 0.01 -0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 19 1 -0.26 -0.01 -0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 20 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 21 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 22 6 -0.10 0.00 0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 23 1 -0.04 0.00 0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 7 8 9 A A A Frequencies -- 234.8468 257.9706 359.5184 Red. masses -- 3.8332 1.9095 3.0041 Frc consts -- 0.1246 0.0749 0.2288 IR Inten -- 3.3453 0.1311 2.8156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.14 2 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 3 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.14 4 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 5 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 6 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 7 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 8 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 9 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 10 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 11 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 12 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 13 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 14 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 15 1 -0.15 -0.01 -0.26 0.27 -0.11 0.29 0.20 0.00 0.24 16 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 17 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 18 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.28 0.20 0.00 0.24 19 1 -0.23 -0.01 -0.05 -0.41 0.21 0.14 0.33 0.01 -0.12 20 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 21 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 22 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 23 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 10 11 12 A A A Frequencies -- 390.5963 446.4894 500.8790 Red. masses -- 11.0207 7.0447 2.1243 Frc consts -- 0.9906 0.8274 0.3140 IR Inten -- 19.5721 0.0299 0.0471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.02 0.10 0.21 -0.02 0.29 0.00 -0.01 0.04 2 1 -0.20 -0.02 0.12 0.10 -0.17 0.34 0.02 -0.07 0.09 3 6 -0.16 -0.02 0.10 -0.21 -0.02 -0.29 0.00 -0.01 -0.04 4 1 -0.20 0.02 0.12 -0.10 -0.17 -0.34 -0.02 -0.07 -0.09 5 6 -0.13 0.01 0.12 0.14 0.07 0.26 0.01 0.02 0.04 6 6 -0.13 -0.01 0.12 -0.14 0.07 -0.26 -0.01 0.02 -0.04 7 8 -0.24 0.00 0.16 0.00 0.06 0.00 0.00 0.02 0.00 8 8 0.31 0.28 -0.25 -0.03 -0.01 0.15 -0.02 -0.01 0.03 9 8 0.31 -0.28 -0.25 0.02 -0.01 -0.15 0.02 -0.01 -0.03 10 6 0.06 0.00 0.06 0.04 0.00 0.06 -0.13 0.02 -0.13 11 1 0.15 0.00 0.14 0.14 -0.04 0.18 -0.42 0.06 -0.40 12 6 -0.04 0.01 -0.05 -0.10 0.01 -0.05 0.08 -0.03 0.07 13 1 -0.12 0.03 -0.10 -0.01 -0.01 -0.05 0.10 -0.03 0.08 14 6 0.03 0.00 -0.02 -0.05 -0.07 0.00 -0.02 0.00 0.02 15 1 0.06 -0.01 0.05 -0.05 -0.03 0.05 -0.08 0.04 -0.11 16 1 0.10 0.01 -0.08 -0.04 -0.14 -0.04 -0.17 -0.01 0.16 17 6 0.03 0.00 -0.02 0.05 -0.07 0.00 0.02 0.00 -0.02 18 1 0.06 0.01 0.05 0.05 -0.03 -0.05 0.08 0.04 0.11 19 1 0.10 -0.01 -0.08 0.04 -0.14 0.04 0.17 -0.01 -0.16 20 6 -0.04 -0.01 -0.05 0.10 0.01 0.05 -0.08 -0.03 -0.07 21 1 -0.12 -0.03 -0.10 0.02 -0.01 0.05 -0.10 -0.03 -0.08 22 6 0.06 0.00 0.06 -0.04 0.00 -0.06 0.13 0.02 0.13 23 1 0.15 0.00 0.14 -0.14 -0.04 -0.18 0.42 0.06 0.40 13 14 15 A A A Frequencies -- 554.9260 581.9444 601.4896 Red. masses -- 6.2287 5.5740 5.5642 Frc consts -- 1.1301 1.1122 1.1861 IR Inten -- 17.4751 0.4694 1.3403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.14 0.01 -0.05 -0.01 -0.02 -0.04 -0.01 -0.04 2 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 -0.03 0.00 -0.04 3 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 -0.04 0.01 -0.04 4 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 -0.03 0.00 -0.04 5 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 6 6 0.23 0.13 -0.06 0.07 0.01 0.03 -0.09 0.00 -0.09 7 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 0.07 8 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 0.02 0.01 0.02 9 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 0.02 -0.01 0.02 10 6 0.05 -0.02 0.00 -0.12 0.18 0.16 0.14 0.02 -0.16 11 1 0.15 0.00 0.08 -0.19 0.03 0.21 -0.03 -0.19 -0.13 12 6 0.01 -0.01 -0.03 -0.10 0.07 0.12 0.04 0.31 0.04 13 1 0.01 -0.01 0.02 0.01 0.07 -0.10 0.03 0.30 0.06 14 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 -0.05 0.03 0.18 15 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 -0.12 -0.02 -0.08 16 1 0.05 0.05 -0.08 0.01 -0.14 0.19 -0.22 -0.13 0.24 17 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 -0.05 -0.03 0.18 18 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 -0.12 0.02 -0.08 19 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 -0.22 0.13 0.24 20 6 -0.01 0.00 0.03 0.10 0.07 -0.12 0.03 -0.31 0.04 21 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 0.03 -0.30 0.06 22 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 0.14 -0.02 -0.16 23 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 -0.03 0.19 -0.13 16 17 18 A A A Frequencies -- 674.2162 698.1206 734.5110 Red. masses -- 6.7841 12.1785 6.0679 Frc consts -- 1.8170 3.4971 1.9288 IR Inten -- 9.2730 0.8764 4.8059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 -0.23 0.20 -0.07 2 1 -0.29 -0.08 -0.12 0.01 0.25 -0.13 -0.42 0.22 -0.16 3 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 0.23 0.20 0.07 4 1 -0.29 0.08 -0.12 0.01 -0.25 -0.13 0.42 0.22 0.16 5 6 0.27 0.03 0.33 0.05 -0.39 0.05 0.09 -0.06 0.30 6 6 0.27 -0.03 0.33 0.05 0.39 0.05 -0.09 -0.06 -0.30 7 8 -0.13 0.00 -0.16 0.31 0.00 -0.27 0.00 -0.03 0.00 8 8 -0.05 -0.05 -0.08 -0.13 0.38 0.07 0.09 -0.11 0.02 9 8 -0.05 0.05 -0.08 -0.13 -0.37 0.07 -0.09 -0.11 -0.02 10 6 0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 11 1 -0.06 -0.06 -0.07 0.02 -0.01 0.01 0.03 0.00 0.03 12 6 -0.02 0.13 -0.02 0.01 0.02 0.00 0.04 0.00 0.02 13 1 -0.23 0.17 -0.13 0.01 0.02 -0.01 -0.12 0.04 -0.10 14 6 -0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 15 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 16 1 0.05 0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 17 6 -0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 18 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 19 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 20 6 -0.02 -0.13 -0.02 0.01 -0.02 0.00 -0.04 0.00 -0.02 21 1 -0.23 -0.17 -0.13 0.01 -0.02 -0.01 0.12 0.04 0.10 22 6 0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 23 1 -0.07 0.06 -0.07 0.02 0.01 0.01 -0.03 0.00 -0.03 19 20 21 A A A Frequencies -- 771.5531 802.4469 819.8552 Red. masses -- 5.8272 1.1458 1.2140 Frc consts -- 2.0438 0.4347 0.4808 IR Inten -- 7.5808 72.0955 0.3715 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 2 1 0.23 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 3 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 4 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 5 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 6 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 7 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 8 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 11 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.03 -0.04 12 6 0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 13 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.03 0.03 0.01 14 6 0.02 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 15 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 16 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 0.32 0.26 -0.24 17 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 18 1 0.01 -0.03 0.10 0.03 0.04 0.08 0.15 0.27 0.31 19 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 20 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 21 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 22 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 0.01 0.01 -0.01 23 1 0.01 -0.01 0.07 0.33 0.06 0.32 -0.05 0.03 -0.04 22 23 24 A A A Frequencies -- 877.6912 891.9929 971.1135 Red. masses -- 1.5100 1.1532 1.4859 Frc consts -- 0.6853 0.5406 0.8256 IR Inten -- 1.2862 13.6033 1.0166 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 0.02 0.01 0.06 -0.01 0.02 2 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 -0.40 0.16 -0.32 3 6 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 4 1 0.02 0.07 0.02 0.38 0.09 0.28 0.41 0.16 0.32 5 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 6 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.01 7 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 8 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.08 0.04 0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 11 1 0.05 0.01 0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 12 6 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 13 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 14 6 -0.03 0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 0.07 15 1 0.03 0.03 0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 16 1 0.14 0.03 -0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 17 6 0.03 0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 18 1 -0.03 0.03 -0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 19 1 -0.14 0.03 0.19 -0.06 0.09 0.02 0.11 0.00 -0.19 20 6 0.03 -0.08 0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 21 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 -0.17 0.01 -0.15 22 6 0.08 0.04 -0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 23 1 -0.05 0.01 -0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 25 26 27 A A A Frequencies -- 976.8227 984.8713 996.9045 Red. masses -- 1.3222 1.4598 2.0516 Frc consts -- 0.7433 0.8343 1.2013 IR Inten -- 0.0549 2.7332 0.1059 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 2 1 -0.26 0.17 -0.23 -0.24 0.13 -0.22 0.29 -0.11 0.22 3 6 0.01 0.00 0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 4 1 -0.26 -0.17 -0.23 0.24 0.13 0.22 -0.28 -0.11 -0.22 5 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 0.01 6 6 -0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 7 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.02 -0.01 -0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 11 1 0.20 0.00 0.14 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 12 6 0.07 -0.04 0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 13 1 -0.36 0.06 -0.28 0.15 -0.03 0.07 0.34 0.05 0.29 14 6 -0.03 -0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 15 1 0.04 -0.17 0.05 0.00 0.00 0.04 0.02 -0.11 0.18 16 1 0.03 0.15 0.07 0.03 0.01 -0.04 0.08 -0.14 -0.13 17 6 -0.03 0.03 0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 18 1 0.04 0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 19 1 0.03 -0.15 0.06 -0.03 0.00 0.04 -0.08 -0.14 0.13 20 6 0.07 0.04 0.03 0.01 0.01 0.01 0.02 0.14 0.01 21 1 -0.37 -0.05 -0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 22 6 -0.02 0.00 -0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 23 1 0.20 0.00 0.13 0.41 0.04 0.39 0.01 -0.11 0.11 28 29 30 A A A Frequencies -- 1059.1689 1063.8039 1069.0489 Red. masses -- 1.6377 2.0731 2.1171 Frc consts -- 1.0825 1.3823 1.4256 IR Inten -- 0.0574 1.9090 18.9735 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.01 0.01 0.04 0.08 -0.03 -0.08 2 1 -0.22 -0.03 -0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 3 6 0.00 0.00 -0.04 -0.01 -0.01 0.03 -0.08 -0.03 0.08 4 1 0.22 -0.03 0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 5 6 0.00 0.00 -0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 6 6 0.00 0.00 0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 7 8 0.00 -0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 8 8 0.00 0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 9 8 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 10 6 0.02 0.00 -0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 11 1 0.13 0.15 -0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 12 6 0.06 -0.03 0.03 0.01 0.06 0.07 0.01 -0.02 0.00 13 1 -0.16 0.03 -0.17 -0.31 0.08 0.41 -0.06 0.00 -0.06 14 6 -0.13 0.00 0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 15 1 -0.01 0.11 0.45 0.01 0.18 -0.08 -0.01 0.07 0.13 16 1 0.21 0.04 -0.24 0.04 0.18 -0.08 0.03 0.04 -0.02 17 6 0.13 0.00 -0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 18 1 0.01 0.11 -0.45 0.01 -0.18 -0.08 0.01 0.07 -0.13 19 1 -0.21 0.05 0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 20 6 -0.06 -0.03 -0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 21 1 0.17 0.03 0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 22 6 -0.02 0.00 0.05 -0.01 0.02 0.02 0.00 0.00 0.02 23 1 -0.13 0.15 0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 31 32 33 A A A Frequencies -- 1096.0049 1099.6525 1101.8146 Red. masses -- 1.1710 5.1827 1.7003 Frc consts -- 0.8288 3.6925 1.2162 IR Inten -- 3.2312 2.8349 9.3914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.03 0.23 -0.01 -0.20 0.04 -0.02 0.01 2 1 0.32 0.56 -0.22 0.36 0.22 -0.33 -0.11 0.09 -0.14 3 6 -0.05 -0.03 0.03 0.23 0.01 -0.20 -0.03 -0.02 -0.01 4 1 0.32 -0.56 -0.22 0.36 -0.22 -0.33 0.11 0.09 0.14 5 6 0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 -0.01 0.00 6 6 0.03 0.00 0.00 -0.01 0.07 0.04 0.00 -0.01 0.00 7 8 -0.02 0.00 0.01 -0.24 0.00 0.17 0.00 0.03 0.00 8 8 0.01 -0.03 -0.01 -0.07 0.13 0.04 0.00 -0.01 0.00 9 8 0.01 0.03 -0.01 -0.07 -0.13 0.04 0.00 -0.01 0.00 10 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 11 1 -0.01 0.00 -0.01 0.02 -0.02 0.01 -0.15 -0.36 0.20 12 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 0.06 0.08 0.08 13 1 0.13 -0.01 -0.04 -0.15 0.00 0.09 -0.15 0.11 0.02 14 6 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.10 15 1 -0.02 0.03 0.03 0.01 0.00 0.00 0.07 -0.26 -0.11 16 1 0.01 -0.11 -0.04 0.00 0.10 0.04 0.12 -0.17 -0.27 17 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.02 -0.01 0.10 18 1 -0.02 -0.03 0.03 0.01 0.01 -0.01 -0.07 -0.26 0.11 19 1 0.01 0.11 -0.04 0.00 -0.10 0.04 -0.12 -0.17 0.27 20 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 -0.06 0.08 -0.08 21 1 0.13 0.01 -0.04 -0.16 0.00 0.09 0.15 0.11 -0.02 22 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 23 1 -0.01 0.00 -0.01 0.01 0.03 0.02 0.15 -0.36 -0.20 34 35 36 A A A Frequencies -- 1160.6234 1167.5274 1182.3254 Red. masses -- 1.1607 1.1565 1.2253 Frc consts -- 0.9212 0.9288 1.0092 IR Inten -- 1.3369 3.2242 0.6735 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 2 1 -0.09 -0.03 -0.01 -0.03 0.00 -0.01 -0.08 -0.03 -0.02 3 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 4 1 -0.09 0.03 -0.01 0.02 0.00 0.01 -0.08 0.03 -0.02 5 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.03 -0.03 -0.03 0.00 0.01 0.00 -0.04 0.02 0.03 11 1 0.03 -0.01 -0.04 0.01 0.03 -0.01 -0.21 -0.41 0.22 12 6 0.03 -0.03 0.01 0.01 0.00 0.01 0.02 0.04 0.04 13 1 -0.12 -0.02 0.08 -0.06 0.00 0.12 0.20 0.05 -0.38 14 6 -0.05 0.00 0.02 0.08 0.00 0.02 0.01 -0.02 -0.05 15 1 -0.09 0.35 0.30 -0.07 0.41 0.08 -0.02 0.08 -0.01 16 1 0.09 -0.38 -0.29 0.01 -0.51 -0.18 0.05 -0.10 -0.12 17 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 0.01 0.02 -0.05 18 1 -0.09 -0.35 0.30 0.07 0.41 -0.07 -0.02 -0.09 -0.01 19 1 0.09 0.39 -0.29 -0.02 -0.51 0.17 0.05 0.10 -0.12 20 6 0.03 0.03 0.01 -0.01 0.00 -0.01 0.02 -0.04 0.04 21 1 -0.12 0.02 0.08 0.06 0.00 -0.12 0.20 -0.06 -0.39 22 6 0.03 0.03 -0.03 0.00 0.01 0.00 -0.04 -0.02 0.03 23 1 0.03 0.01 -0.04 -0.01 0.03 0.01 -0.21 0.41 0.22 37 38 39 A A A Frequencies -- 1198.7152 1203.0680 1208.3189 Red. masses -- 1.4678 1.4998 2.0461 Frc consts -- 1.2427 1.2790 1.7601 IR Inten -- 90.5935 0.8557 164.3278 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 0.02 2 1 0.11 0.12 -0.08 -0.07 -0.01 -0.03 -0.21 -0.21 0.11 3 6 -0.01 -0.02 0.02 0.02 -0.01 0.00 0.01 0.03 -0.02 4 1 -0.11 0.12 0.08 -0.07 0.01 -0.03 0.21 -0.21 -0.11 5 6 -0.05 0.06 0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 6 6 0.05 0.06 -0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 7 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 8 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 9 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 10 6 0.00 0.02 0.01 -0.07 0.05 0.04 0.00 0.01 0.01 11 1 0.11 0.27 -0.09 0.21 0.55 -0.10 0.10 0.25 -0.09 12 6 -0.01 -0.01 0.02 0.03 0.09 0.02 -0.02 -0.01 0.01 13 1 -0.31 -0.01 0.47 0.11 0.10 -0.21 -0.25 -0.01 0.42 14 6 -0.01 -0.01 -0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.01 15 1 0.03 -0.18 -0.06 -0.01 0.06 -0.04 0.04 -0.19 -0.07 16 1 0.01 -0.04 -0.04 0.07 -0.10 -0.15 -0.01 0.02 0.01 17 6 0.01 -0.01 0.01 0.00 -0.04 -0.03 0.01 -0.01 0.01 18 1 -0.03 -0.18 0.06 -0.01 -0.06 -0.04 -0.04 -0.19 0.07 19 1 -0.01 -0.04 0.04 0.07 0.10 -0.15 0.01 0.02 -0.01 20 6 0.01 -0.01 -0.02 0.03 -0.09 0.02 0.02 -0.01 -0.01 21 1 0.31 -0.01 -0.47 0.11 -0.10 -0.21 0.25 -0.02 -0.42 22 6 0.00 0.02 -0.01 -0.07 -0.05 0.04 0.00 0.01 -0.01 23 1 -0.11 0.27 0.09 0.21 -0.55 -0.10 -0.10 0.25 0.09 40 41 42 A A A Frequencies -- 1242.7498 1304.0533 1335.8839 Red. masses -- 1.1073 2.6355 1.3209 Frc consts -- 1.0076 2.6406 1.3888 IR Inten -- 3.2009 0.0577 0.0015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 2 1 0.05 0.00 0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 3 6 -0.01 0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 4 1 0.05 0.00 0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 5 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 10 6 0.02 0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 11 1 0.03 0.04 -0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 12 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 13 1 0.12 -0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 14 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 15 1 -0.06 0.40 0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 16 1 -0.07 0.36 0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 17 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 18 1 -0.06 -0.40 0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 19 1 -0.07 -0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 20 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 21 1 0.12 0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 0.31 22 6 0.02 -0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 23 1 0.03 -0.04 -0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 43 44 45 A A A Frequencies -- 1391.5999 1401.5782 1409.3267 Red. masses -- 8.1500 1.1167 3.5005 Frc consts -- 9.2991 1.2925 4.0965 IR Inten -- 220.4093 5.3839 1.5457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.23 -0.25 0.20 0.00 0.01 0.00 0.01 -0.01 0.02 3 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.23 0.25 0.20 0.00 0.01 0.00 0.01 0.01 0.02 5 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 -0.01 11 1 0.00 0.00 -0.02 0.03 0.06 -0.02 -0.04 -0.11 -0.01 12 6 -0.01 0.00 0.01 0.00 0.02 0.02 -0.01 -0.09 -0.04 13 1 -0.01 -0.01 0.02 0.00 0.02 0.01 0.14 -0.07 -0.35 14 6 0.00 -0.02 0.01 -0.01 -0.06 0.03 -0.03 0.29 0.12 15 1 -0.06 0.04 -0.13 -0.23 0.24 -0.39 0.05 -0.27 -0.27 16 1 0.10 0.08 -0.05 0.35 0.25 -0.19 0.08 -0.18 -0.19 17 6 0.00 0.02 0.01 0.01 -0.06 -0.03 -0.03 -0.29 0.12 18 1 -0.06 -0.04 -0.13 0.23 0.24 0.39 0.05 0.27 -0.27 19 1 0.10 -0.08 -0.05 -0.35 0.25 0.19 0.08 0.18 -0.19 20 6 -0.01 0.00 0.01 0.00 0.02 -0.02 -0.01 0.09 -0.04 21 1 -0.01 0.01 0.02 0.00 0.02 -0.01 0.14 0.07 -0.35 22 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 -0.01 23 1 0.00 0.00 -0.02 -0.03 0.06 0.02 -0.04 0.11 -0.01 46 47 48 A A A Frequencies -- 1415.2312 1442.2871 1470.6248 Red. masses -- 1.1213 2.2860 6.0473 Frc consts -- 1.3232 2.8018 7.7057 IR Inten -- 3.2230 2.8699 95.6659 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 0.10 0.38 0.03 2 1 -0.02 -0.01 0.01 0.02 0.00 0.01 -0.37 0.07 0.07 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 4 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 -0.37 -0.07 0.07 5 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 6 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 7 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 10 6 -0.01 0.01 0.01 0.03 0.05 -0.02 -0.07 -0.15 0.06 11 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 0.01 -0.06 0.06 12 6 0.00 0.01 0.00 0.02 -0.07 -0.08 0.02 0.06 -0.18 13 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 0.13 0.01 0.11 14 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 -0.01 0.06 15 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 -0.02 0.11 0.08 16 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 -0.04 0.19 0.17 17 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 0.01 0.06 18 1 0.23 0.24 0.40 0.02 -0.33 0.32 -0.02 -0.11 0.08 19 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 -0.04 -0.19 0.17 20 6 0.00 -0.01 0.00 -0.02 -0.07 0.08 0.02 -0.06 -0.18 21 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 0.13 -0.01 0.11 22 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 -0.07 0.15 0.06 23 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 0.01 0.06 0.06 49 50 51 A A A Frequencies -- 1544.0048 1665.6066 1691.6223 Red. masses -- 4.5763 9.5862 8.3879 Frc consts -- 6.4278 15.6691 14.1420 IR Inten -- 1.8873 14.3059 17.1405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 -0.01 0.00 -0.01 2 1 0.07 -0.02 -0.01 -0.09 0.05 0.18 -0.01 0.00 0.00 3 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 0.01 0.00 0.01 4 1 0.07 0.02 -0.01 -0.09 -0.05 0.18 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 7 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 10 6 -0.09 0.23 0.08 0.14 0.44 -0.12 0.25 0.19 -0.23 11 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 -0.02 -0.31 -0.03 12 6 0.17 0.01 -0.22 -0.11 -0.12 0.16 -0.26 -0.13 0.31 13 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 0.04 -0.15 -0.13 14 6 -0.03 0.03 0.08 0.00 0.02 -0.03 0.03 -0.01 -0.08 15 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 -0.01 -0.05 -0.15 16 1 0.00 0.08 0.05 0.04 -0.08 -0.08 0.03 -0.01 -0.04 17 6 -0.03 -0.03 0.08 0.00 -0.02 -0.03 -0.03 -0.01 0.08 18 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 0.01 -0.05 0.15 19 1 0.00 -0.08 0.05 0.04 0.08 -0.08 -0.03 -0.01 0.04 20 6 0.17 -0.01 -0.22 -0.11 0.12 0.16 0.26 -0.13 -0.31 21 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 -0.04 -0.15 0.13 22 6 -0.09 -0.23 0.08 0.14 -0.44 -0.12 -0.25 0.19 0.23 23 1 -0.26 0.15 0.23 -0.08 -0.02 0.00 0.02 -0.31 0.03 52 53 54 A A A Frequencies -- 2098.7772 2176.1476 2980.6272 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1449 35.9120 5.6894 IR Inten -- 632.3440 202.4902 0.0439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 2 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 3 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 4 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 5 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 6 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 7 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 8 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 9 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 15 1 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.40 -0.16 0.14 16 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 0.18 -0.39 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 18 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.40 -0.16 -0.14 19 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 0.18 0.38 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.2969 3071.8931 3073.1260 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8133 5.8261 5.8519 IR Inten -- 17.0851 11.7057 4.7024 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 0.01 0.03 -0.03 15 1 0.38 0.16 -0.13 0.50 0.18 -0.14 -0.49 -0.18 0.13 16 1 0.34 -0.19 0.39 -0.30 0.13 -0.29 0.30 -0.14 0.30 17 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 -0.01 0.03 0.03 18 1 0.38 -0.16 -0.14 0.50 -0.18 -0.13 0.49 -0.18 -0.13 19 1 0.34 0.19 0.39 -0.30 -0.13 -0.29 -0.31 -0.14 -0.31 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1430 3166.3287 3186.6520 Red. masses -- 1.0789 1.0781 1.0773 Frc consts -- 6.3681 6.3680 6.4457 IR Inten -- 57.3215 5.0590 32.5112 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 0.01 -0.01 -0.01 0.01 -0.01 -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 -0.01 -0.01 0.01 0.01 0.01 -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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.03 0.04 11 1 0.07 -0.06 -0.08 0.07 -0.07 -0.09 0.39 -0.35 -0.46 12 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 13 1 0.11 0.74 0.07 0.09 0.62 0.06 -0.02 -0.11 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.01 0.00 21 1 -0.09 0.62 -0.06 0.11 -0.73 0.07 0.02 -0.11 0.01 22 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.03 -0.04 23 1 -0.05 -0.05 0.06 0.09 0.08 -0.10 -0.39 -0.35 0.46 61 62 63 A A A Frequencies -- 3196.8529 3224.4259 3230.5250 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5410 6.6194 6.6844 IR Inten -- 59.2583 46.2937 82.7982 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 2 1 0.01 -0.02 -0.02 -0.24 0.42 0.53 -0.23 0.41 0.51 3 6 0.00 0.00 0.00 -0.02 -0.03 0.04 0.02 0.04 -0.04 4 1 0.01 0.02 -0.02 0.23 0.41 -0.51 -0.24 -0.42 0.53 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 22 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.39 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.098702048.941472672.23830 X 1.00000 0.00001 -0.00255 Y -0.00001 1.00000 0.00002 Z 0.00255 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05856 0.04227 0.03241 Rotational constants (GHZ): 1.22016 0.88082 0.67537 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.6 (Joules/Mol) 116.27787 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.76 178.23 200.27 240.87 314.93 (Kelvin) 337.89 371.16 517.27 561.98 642.40 720.65 798.41 837.29 865.41 970.05 1004.44 1056.80 1110.09 1154.54 1179.59 1262.80 1283.38 1397.21 1405.43 1417.01 1434.32 1523.91 1530.57 1538.12 1576.90 1582.15 1585.26 1669.88 1679.81 1701.10 1724.68 1730.94 1738.50 1788.04 1876.24 1922.04 2002.20 2016.56 2027.70 2036.20 2075.13 2115.90 2221.48 2396.43 2433.86 3019.67 3130.99 4288.45 4321.07 4419.76 4421.54 4553.93 4555.64 4584.88 4599.55 4639.22 4648.00 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149539 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.240 98.301 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.279 26.391 Vibration 1 0.597 1.973 4.425 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.883 2.464 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.749 1.675 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.369 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.164771D-68 -68.783119 -158.378983 Total V=0 0.281223D+17 16.449050 37.875338 Vib (Bot) 0.173188D-82 -82.761482 -190.565354 Vib (Bot) 1 0.338524D+01 0.529590 1.219426 Vib (Bot) 2 0.164822D+01 0.217014 0.499694 Vib (Bot) 3 0.146114D+01 0.164693 0.379219 Vib (Bot) 4 0.120478D+01 0.080906 0.186293 Vib (Bot) 5 0.904112D+00 -0.043778 -0.100802 Vib (Bot) 6 0.836874D+00 -0.077340 -0.178082 Vib (Bot) 7 0.753671D+00 -0.122818 -0.282799 Vib (Bot) 8 0.509986D+00 -0.292442 -0.673372 Vib (Bot) 9 0.459437D+00 -0.337774 -0.777753 Vib (Bot) 10 0.385171D+00 -0.414346 -0.954067 Vib (Bot) 11 0.327873D+00 -0.484294 -1.115128 Vib (Bot) 12 0.281460D+00 -0.550583 -1.267764 Vib (Bot) 13 0.261340D+00 -0.582794 -1.341933 Vib (Bot) 14 0.247870D+00 -0.605777 -1.394853 Vib (V=0) 0.295588D+03 2.470687 5.688968 Vib (V=0) 1 0.392197D+01 0.593504 1.366594 Vib (V=0) 2 0.222239D+01 0.346820 0.798582 Vib (V=0) 3 0.204432D+01 0.310550 0.715067 Vib (V=0) 4 0.180441D+01 0.256335 0.590233 Vib (V=0) 5 0.153316D+01 0.185587 0.427331 Vib (V=0) 6 0.147486D+01 0.168752 0.388565 Vib (V=0) 7 0.140444D+01 0.147505 0.339642 Vib (V=0) 8 0.121420D+01 0.084291 0.194088 Vib (V=0) 9 0.117903D+01 0.071525 0.164693 Vib (V=0) 10 0.113116D+01 0.053522 0.123239 Vib (V=0) 11 0.109791D+01 0.040568 0.093412 Vib (V=0) 12 0.107378D+01 0.030914 0.071182 Vib (V=0) 13 0.106418D+01 0.027015 0.062204 Vib (V=0) 14 0.105807D+01 0.024513 0.056444 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101870D+07 6.008047 13.834040 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042690 -0.000065405 -0.000021997 2 1 0.000002480 0.000001180 0.000008189 3 6 -0.000036989 0.000039861 -0.000080189 4 1 0.000002390 -0.000001198 0.000016624 5 6 -0.000039716 0.000018070 0.000013109 6 6 0.000002753 -0.000032560 0.000011304 7 8 0.000032072 0.000019683 0.000004190 8 8 0.000027373 0.000061441 0.000006487 9 8 0.000025562 -0.000037914 -0.000009949 10 6 -0.000003248 0.000078156 0.000004590 11 1 0.000007709 -0.000004807 -0.000001134 12 6 0.000070126 0.000042751 0.000030420 13 1 0.000000962 0.000016558 -0.000002997 14 6 -0.000041116 -0.000024090 -0.000056385 15 1 -0.000015290 0.000000948 0.000016393 16 1 0.000001107 0.000008912 0.000019578 17 6 -0.000054462 -0.000000570 -0.000009934 18 1 -0.000002700 -0.000008389 -0.000004260 19 1 0.000002375 0.000000918 0.000009553 20 6 0.000072436 -0.000050358 0.000068424 21 1 -0.000016264 0.000001725 -0.000013426 22 6 0.000000660 -0.000074046 -0.000004762 23 1 0.000004470 0.000009132 -0.000003826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080189 RMS 0.000031892 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070470 RMS 0.000013322 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 --- -0.06629 0.00141 0.00346 0.00695 0.00729 Eigenvalues --- 0.01004 0.01154 0.01196 0.01651 0.01683 Eigenvalues --- 0.01897 0.02137 0.02289 0.02469 0.02587 Eigenvalues --- 0.02815 0.03208 0.03408 0.03497 0.03629 Eigenvalues --- 0.03746 0.03780 0.04259 0.04611 0.04937 Eigenvalues --- 0.04993 0.05803 0.06145 0.06517 0.07864 Eigenvalues --- 0.08425 0.08691 0.09906 0.11045 0.11052 Eigenvalues --- 0.11948 0.12481 0.15233 0.16156 0.22340 Eigenvalues --- 0.27580 0.29700 0.30674 0.31469 0.31728 Eigenvalues --- 0.33682 0.34420 0.35186 0.35460 0.36307 Eigenvalues --- 0.36873 0.37173 0.37464 0.37932 0.39047 Eigenvalues --- 0.39719 0.40726 0.49860 0.53000 0.59650 Eigenvalues --- 0.67334 1.17349 1.18336 Eigenvectors required to have negative eigenvalues: R7 R4 R2 D4 R25 1 0.57051 0.53640 -0.14700 -0.14092 -0.12996 R15 R14 D2 D92 D65 1 0.12889 -0.12873 0.12451 -0.11926 -0.11872 Angle between quadratic step and forces= 78.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024322 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06472 0.00000 0.00000 -0.00005 -0.00005 2.06467 R2 2.66478 0.00003 0.00000 -0.00005 -0.00005 2.66472 R3 2.81232 0.00001 0.00000 -0.00004 -0.00004 2.81227 R4 4.10018 -0.00003 0.00000 0.00127 0.00127 4.10146 R5 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R6 2.81213 0.00004 0.00000 0.00014 0.00014 2.81227 R7 4.10175 -0.00004 0.00000 -0.00029 -0.00029 4.10145 R8 2.66370 0.00004 0.00000 0.00012 0.00012 2.66382 R9 2.30644 0.00004 0.00000 0.00004 0.00004 2.30648 R10 4.56610 0.00000 0.00000 -0.00007 -0.00007 4.56603 R11 2.66387 0.00001 0.00000 -0.00005 -0.00005 2.66382 R12 2.30642 0.00007 0.00000 0.00005 0.00005 2.30648 R13 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R14 2.63511 0.00000 0.00000 -0.00012 -0.00012 2.63499 R15 2.63953 -0.00007 0.00000 -0.00004 -0.00004 2.63950 R16 2.08299 -0.00002 0.00000 -0.00004 -0.00004 2.08295 R17 2.81542 -0.00006 0.00000 -0.00018 -0.00018 2.81524 R18 2.12405 0.00000 0.00000 0.00003 0.00003 2.12409 R19 2.12823 -0.00002 0.00000 -0.00009 -0.00009 2.12815 R20 2.87634 -0.00002 0.00000 -0.00002 -0.00002 2.87632 R21 2.12409 -0.00001 0.00000 0.00000 0.00000 2.12409 R22 2.12817 -0.00001 0.00000 -0.00002 -0.00002 2.12815 R23 2.81536 -0.00005 0.00000 -0.00011 -0.00011 2.81524 R24 2.08293 0.00000 0.00000 0.00002 0.00002 2.08295 R25 2.63502 -0.00001 0.00000 -0.00003 -0.00003 2.63499 R26 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 A1 2.19858 0.00000 0.00000 0.00020 0.00020 2.19878 A2 2.10142 0.00000 0.00000 0.00014 0.00014 2.10155 A3 1.56446 0.00001 0.00000 -0.00023 -0.00023 1.56423 A4 1.86726 0.00000 0.00000 0.00001 0.00001 1.86726 A5 1.87534 -0.00001 0.00000 -0.00018 -0.00018 1.87516 A6 1.73841 0.00000 0.00000 -0.00025 -0.00025 1.73816 A7 2.19876 0.00000 0.00000 0.00002 0.00002 2.19878 A8 1.86726 0.00000 0.00000 0.00001 0.00001 1.86726 A9 1.87509 -0.00001 0.00000 0.00008 0.00008 1.87516 A10 2.10165 0.00000 0.00000 -0.00010 -0.00010 2.10155 A11 1.56393 0.00001 0.00000 0.00029 0.00029 1.56423 A12 1.73844 0.00000 0.00000 -0.00028 -0.00028 1.73816 A13 1.90327 0.00001 0.00000 0.00003 0.00003 1.90330 A14 2.35352 0.00000 0.00000 0.00005 0.00005 2.35357 A15 1.61153 -0.00001 0.00000 0.00024 0.00024 1.61178 A16 2.02639 0.00000 0.00000 -0.00008 -0.00008 2.02631 A17 1.53848 0.00000 0.00000 0.00025 0.00025 1.53872 A18 1.55869 0.00000 0.00000 -0.00070 -0.00070 1.55799 A19 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A20 2.35364 0.00000 0.00000 -0.00006 -0.00006 2.35357 A21 2.02624 0.00001 0.00000 0.00007 0.00007 2.02631 A22 1.88354 0.00000 0.00000 -0.00003 -0.00003 1.88351 A23 2.10785 -0.00001 0.00000 -0.00005 -0.00005 2.10780 A24 2.10122 0.00001 0.00000 0.00006 0.00006 2.10129 A25 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A26 1.61885 -0.00001 0.00000 -0.00033 -0.00033 1.61852 A27 1.70281 -0.00001 0.00000 -0.00018 -0.00018 1.70263 A28 1.74176 0.00002 0.00000 0.00007 0.00007 1.74184 A29 2.10279 0.00000 0.00000 0.00002 0.00002 2.10281 A30 2.08894 0.00000 0.00000 0.00013 0.00013 2.08907 A31 2.02207 0.00000 0.00000 0.00002 0.00002 2.02209 A32 1.92436 -0.00001 0.00000 -0.00021 -0.00021 1.92416 A33 1.87282 0.00001 0.00000 0.00017 0.00017 1.87300 A34 1.98131 0.00000 0.00000 -0.00005 -0.00005 1.98125 A35 1.85494 0.00000 0.00000 0.00009 0.00009 1.85503 A36 1.92038 0.00000 0.00000 -0.00007 -0.00007 1.92031 A37 1.90506 0.00000 0.00000 0.00008 0.00008 1.90514 A38 1.86414 0.00000 0.00000 0.00024 0.00024 1.86438 A39 1.92041 0.00000 0.00000 -0.00011 -0.00011 1.92031 A40 1.90508 0.00000 0.00000 0.00006 0.00006 1.90514 A41 1.98121 0.00000 0.00000 0.00004 0.00004 1.98125 A42 1.85507 0.00000 0.00000 -0.00004 -0.00004 1.85503 A43 1.92413 0.00000 0.00000 0.00003 0.00003 1.92416 A44 1.87298 0.00000 0.00000 0.00002 0.00002 1.87300 A45 1.74147 0.00002 0.00000 0.00037 0.00037 1.74184 A46 1.70254 -0.00001 0.00000 0.00009 0.00009 1.70264 A47 1.61861 0.00000 0.00000 -0.00008 -0.00008 1.61852 A48 2.02201 0.00001 0.00000 0.00008 0.00008 2.02209 A49 2.08910 -0.00001 0.00000 -0.00003 -0.00003 2.08907 A50 2.10301 0.00000 0.00000 -0.00020 -0.00020 2.10281 A51 2.06155 0.00000 0.00000 -0.00003 -0.00003 2.06152 A52 2.10119 0.00001 0.00000 0.00010 0.00010 2.10129 A53 2.10787 -0.00001 0.00000 -0.00007 -0.00007 2.10780 D1 -0.00059 0.00000 0.00000 0.00059 0.00059 0.00000 D2 2.63756 0.00000 0.00000 0.00042 0.00042 2.63797 D3 -1.79229 0.00000 0.00000 0.00013 0.00013 -1.79215 D4 -2.63785 0.00000 0.00000 -0.00012 -0.00012 -2.63797 D5 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D6 1.85364 -0.00001 0.00000 -0.00058 -0.00058 1.85306 D7 1.79192 0.00001 0.00000 0.00024 0.00024 1.79216 D8 -1.85311 0.00001 0.00000 0.00006 0.00006 -1.85306 D9 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D10 -2.68120 0.00000 0.00000 -0.00038 -0.00038 -2.68159 D11 0.45707 0.00001 0.00000 0.00001 0.00001 0.45709 D12 2.05133 0.00000 0.00000 -0.00073 -0.00073 2.05060 D13 -0.01023 0.00000 0.00000 0.00031 0.00031 -0.00992 D14 3.12805 0.00001 0.00000 0.00070 0.00070 3.12875 D15 -1.56088 0.00000 0.00000 -0.00004 -0.00004 -1.56092 D16 1.93923 -0.00001 0.00000 0.00001 0.00001 1.93924 D17 -1.20568 0.00000 0.00000 0.00041 0.00041 -1.20527 D18 1.19532 0.00000 0.00000 0.00015 0.00015 1.19547 D19 -0.92079 0.00000 0.00000 0.00021 0.00021 -0.92058 D20 -2.98016 0.00000 0.00000 0.00021 0.00021 -2.97995 D21 -1.03622 0.00000 0.00000 0.00007 0.00007 -1.03615 D22 3.13086 0.00000 0.00000 0.00013 0.00013 3.13099 D23 1.07148 0.00000 0.00000 0.00013 0.00013 1.07162 D24 -2.97932 0.00001 0.00000 0.00022 0.00022 -2.97911 D25 1.18776 0.00000 0.00000 0.00028 0.00028 1.18803 D26 -0.87162 0.00000 0.00000 0.00028 0.00028 -0.87134 D27 0.00973 0.00000 0.00000 0.00019 0.00019 0.00992 D28 -3.12887 0.00000 0.00000 0.00013 0.00013 -3.12875 D29 2.68152 0.00000 0.00000 0.00007 0.00007 2.68158 D30 -0.45708 -0.00001 0.00000 0.00000 0.00000 -0.45709 D31 -1.93946 0.00001 0.00000 0.00022 0.00022 -1.93924 D32 1.20512 0.00000 0.00000 0.00015 0.00015 1.20527 D33 -1.07190 0.00001 0.00000 0.00028 0.00028 -1.07162 D34 -3.13107 0.00000 0.00000 0.00009 0.00009 -3.13099 D35 1.03586 0.00000 0.00000 0.00029 0.00029 1.03615 D36 2.97982 0.00001 0.00000 0.00013 0.00013 2.97995 D37 0.92064 -0.00001 0.00000 -0.00007 -0.00007 0.92058 D38 -1.19561 0.00000 0.00000 0.00014 0.00014 -1.19547 D39 0.87114 0.00001 0.00000 0.00020 0.00020 0.87134 D40 -1.18804 0.00000 0.00000 0.00000 0.00000 -1.18804 D41 2.97890 0.00000 0.00000 0.00021 0.00021 2.97911 D42 0.01631 0.00000 0.00000 -0.00018 -0.00018 0.01613 D43 -3.12266 -0.00001 0.00000 -0.00049 -0.00049 -3.12316 D44 1.61906 -0.00001 0.00000 0.00016 0.00016 1.61922 D45 0.06973 0.00001 0.00000 0.00033 0.00033 0.07006 D46 -1.83261 0.00000 0.00000 0.00030 0.00030 -1.83231 D47 2.42345 0.00000 0.00000 0.00035 0.00035 2.42381 D48 -0.01613 0.00000 0.00000 0.00000 0.00000 -0.01613 D49 3.12310 0.00000 0.00000 0.00005 0.00005 3.12316 D50 -1.77613 0.00001 0.00000 0.00009 0.00009 -1.77605 D51 -0.02311 0.00000 0.00000 -0.00032 -0.00032 -0.02342 D52 2.71086 -0.00001 0.00000 0.00018 0.00018 2.71104 D53 1.19627 0.00001 0.00000 0.00015 0.00015 1.19642 D54 2.94930 0.00000 0.00000 -0.00026 -0.00026 2.94904 D55 -0.59992 -0.00001 0.00000 0.00024 0.00024 -0.59968 D56 2.97335 0.00000 0.00000 -0.00023 -0.00023 2.97312 D57 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D58 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D59 -2.97289 -0.00001 0.00000 -0.00023 -0.00023 -2.97312 D60 1.01173 0.00000 0.00000 -0.00009 -0.00009 1.01165 D61 3.02478 0.00000 0.00000 0.00001 0.00001 3.02479 D62 -1.15200 0.00000 0.00000 0.00020 0.00020 -1.15180 D63 2.73770 0.00000 0.00000 -0.00040 -0.00040 2.73730 D64 -1.53244 0.00000 0.00000 -0.00030 -0.00030 -1.53274 D65 0.57396 0.00001 0.00000 -0.00011 -0.00011 0.57385 D66 -0.79331 -0.00001 0.00000 0.00007 0.00007 -0.79324 D67 1.21974 0.00000 0.00000 0.00017 0.00017 1.21991 D68 -2.95705 0.00000 0.00000 0.00036 0.00036 -2.95669 D69 -0.74050 0.00001 0.00000 -0.00023 -0.00023 -0.74073 D70 -2.76478 0.00000 0.00000 -0.00038 -0.00038 -2.76516 D71 1.45804 0.00000 0.00000 -0.00050 -0.00050 1.45755 D72 2.16552 0.00000 0.00000 0.00002 0.00002 2.16554 D73 -2.08833 -0.00001 0.00000 -0.00005 -0.00005 -2.08838 D74 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D75 -0.00038 0.00001 0.00000 0.00038 0.00038 0.00000 D76 2.02896 0.00000 0.00000 0.00031 0.00031 2.02927 D77 -2.16594 0.00001 0.00000 0.00040 0.00040 -2.16554 D78 -2.02953 0.00000 0.00000 0.00026 0.00026 -2.02927 D79 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D80 2.08810 0.00000 0.00000 0.00028 0.00028 2.08838 D81 1.15171 0.00000 0.00000 0.00009 0.00009 1.15180 D82 2.95627 0.00001 0.00000 0.00042 0.00042 2.95669 D83 -0.57382 -0.00001 0.00000 -0.00003 -0.00003 -0.57385 D84 -1.01182 0.00000 0.00000 0.00018 0.00018 -1.01165 D85 0.79273 0.00001 0.00000 0.00051 0.00051 0.79324 D86 -2.73736 0.00000 0.00000 0.00006 0.00006 -2.73730 D87 -3.02499 0.00000 0.00000 0.00020 0.00020 -3.02479 D88 -1.22043 0.00001 0.00000 0.00053 0.00053 -1.21990 D89 1.53266 0.00000 0.00000 0.00008 0.00008 1.53274 D90 -1.19619 -0.00001 0.00000 -0.00023 -0.00023 -1.19642 D91 1.77631 -0.00001 0.00000 -0.00026 -0.00026 1.77605 D92 0.59954 0.00001 0.00000 0.00014 0.00014 0.59968 D93 -2.71116 0.00001 0.00000 0.00011 0.00011 -2.71104 D94 -2.94879 0.00000 0.00000 -0.00026 -0.00026 -2.94904 D95 0.02371 0.00000 0.00000 -0.00029 -0.00029 0.02342 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001140 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-5.632352D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4101 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4882 -DE/DX = 0.0 ! ! R4 R(1,12) 2.1697 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,6) 1.4881 -DE/DX = 0.0 ! ! R7 R(3,20) 2.1706 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4096 -DE/DX = 0.0 ! ! R9 R(5,9) 1.2205 -DE/DX = 0.0 ! ! R10 R(5,15) 2.4163 -DE/DX = 0.0 ! ! R11 R(6,7) 1.4097 -DE/DX = 0.0 ! ! R12 R(6,8) 1.2205 -DE/DX = 0.0001 ! ! R13 R(10,11) 1.0995 -DE/DX = 0.0 ! ! R14 R(10,12) 1.3944 -DE/DX = 0.0 ! ! R15 R(10,22) 1.3968 -DE/DX = -0.0001 ! ! R16 R(12,13) 1.1023 -DE/DX = 0.0 ! ! R17 R(12,14) 1.4899 -DE/DX = -0.0001 ! ! R18 R(14,15) 1.124 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1262 -DE/DX = 0.0 ! ! R20 R(14,17) 1.5221 -DE/DX = 0.0 ! ! R21 R(17,18) 1.124 -DE/DX = 0.0 ! ! R22 R(17,19) 1.1262 -DE/DX = 0.0 ! ! R23 R(17,20) 1.4898 -DE/DX = 0.0 ! ! R24 R(20,21) 1.1022 -DE/DX = 0.0 ! ! R25 R(20,22) 1.3944 -DE/DX = 0.0 ! ! R26 R(22,23) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.9694 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4024 -DE/DX = 0.0 ! ! A3 A(2,1,12) 89.6368 -DE/DX = 0.0 ! ! A4 A(3,1,5) 106.9859 -DE/DX = 0.0 ! ! A5 A(3,1,12) 107.4493 -DE/DX = 0.0 ! ! A6 A(5,1,12) 99.6034 -DE/DX = 0.0 ! ! A7 A(1,3,4) 125.9798 -DE/DX = 0.0 ! ! A8 A(1,3,6) 106.9859 -DE/DX = 0.0 ! ! A9 A(1,3,20) 107.4346 -DE/DX = 0.0 ! ! A10 A(4,3,6) 120.4157 -DE/DX = 0.0 ! ! A11 A(4,3,20) 89.6067 -DE/DX = 0.0 ! ! A12 A(6,3,20) 99.6052 -DE/DX = 0.0 ! ! A13 A(1,5,7) 109.0492 -DE/DX = 0.0 ! ! A14 A(1,5,9) 134.847 -DE/DX = 0.0 ! ! A15 A(1,5,15) 92.3341 -DE/DX = 0.0 ! ! A16 A(7,5,9) 116.1035 -DE/DX = 0.0 ! ! A17 A(7,5,15) 88.1483 -DE/DX = 0.0 ! ! A18 A(9,5,15) 89.3063 -DE/DX = 0.0 ! ! A19 A(3,6,7) 109.0514 -DE/DX = 0.0 ! ! A20 A(3,6,8) 134.8534 -DE/DX = 0.0 ! ! A21 A(7,6,8) 116.095 -DE/DX = 0.0 ! ! A22 A(5,7,6) 107.9188 -DE/DX = 0.0 ! ! A23 A(11,10,12) 120.7709 -DE/DX = 0.0 ! ! A24 A(11,10,22) 120.3913 -DE/DX = 0.0 ! ! A25 A(12,10,22) 118.1163 -DE/DX = 0.0 ! ! A26 A(1,12,10) 92.7535 -DE/DX = 0.0 ! ! A27 A(1,12,13) 97.5639 -DE/DX = 0.0 ! ! A28 A(1,12,14) 99.7958 -DE/DX = 0.0 ! ! A29 A(10,12,13) 120.481 -DE/DX = 0.0 ! ! A30 A(10,12,14) 119.6875 -DE/DX = 0.0 ! ! A31 A(13,12,14) 115.8559 -DE/DX = 0.0 ! ! A32 A(12,14,15) 110.2578 -DE/DX = 0.0 ! ! A33 A(12,14,16) 107.3048 -DE/DX = 0.0 ! ! A34 A(12,14,17) 113.5205 -DE/DX = 0.0 ! ! A35 A(15,14,16) 106.2802 -DE/DX = 0.0 ! ! A36 A(15,14,17) 110.0296 -DE/DX = 0.0 ! ! A37 A(16,14,17) 109.1516 -DE/DX = 0.0 ! ! A38 A(5,15,14) 106.8074 -DE/DX = 0.0 ! ! A39 A(14,17,18) 110.0316 -DE/DX = 0.0 ! ! A40 A(14,17,19) 109.153 -DE/DX = 0.0 ! ! A41 A(14,17,20) 113.5152 -DE/DX = 0.0 ! ! A42 A(18,17,19) 106.2875 -DE/DX = 0.0 ! ! A43 A(18,17,20) 110.2445 -DE/DX = 0.0 ! ! A44 A(19,17,20) 107.3139 -DE/DX = 0.0 ! ! A45 A(3,20,17) 99.7786 -DE/DX = 0.0 ! ! A46 A(3,20,21) 97.5485 -DE/DX = 0.0 ! ! A47 A(3,20,22) 92.7394 -DE/DX = 0.0 ! ! A48 A(17,20,21) 115.8528 -DE/DX = 0.0 ! ! A49 A(17,20,22) 119.6965 -DE/DX = 0.0 ! ! A50 A(21,20,22) 120.4937 -DE/DX = 0.0 ! ! A51 A(10,22,20) 118.1181 -DE/DX = 0.0 ! ! A52 A(10,22,23) 120.3894 -DE/DX = 0.0 ! ! A53 A(20,22,23) 120.7719 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.034 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 151.1209 -DE/DX = 0.0 ! ! D3 D(2,1,3,20) -102.6905 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) -151.1379 -DE/DX = 0.0 ! ! D5 D(5,1,3,6) 0.0169 -DE/DX = 0.0 ! ! D6 D(5,1,3,20) 106.2055 -DE/DX = 0.0 ! ! D7 D(12,1,3,4) 102.6695 -DE/DX = 0.0 ! ! D8 D(12,1,3,6) -106.1756 -DE/DX = 0.0 ! ! D9 D(12,1,3,20) 0.013 -DE/DX = 0.0 ! ! D10 D(2,1,5,7) -153.6216 -DE/DX = 0.0 ! ! D11 D(2,1,5,9) 26.1884 -DE/DX = 0.0 ! ! D12 D(2,1,5,15) 117.5323 -DE/DX = 0.0 ! ! D13 D(3,1,5,7) -0.5861 -DE/DX = 0.0 ! ! D14 D(3,1,5,9) 179.2239 -DE/DX = 0.0 ! ! D15 D(3,1,5,15) -89.4321 -DE/DX = 0.0 ! ! D16 D(12,1,5,7) 111.1098 -DE/DX = 0.0 ! ! D17 D(12,1,5,9) -69.0802 -DE/DX = 0.0 ! ! D18 D(2,1,12,10) 68.4868 -DE/DX = 0.0 ! ! D19 D(2,1,12,13) -52.7571 -DE/DX = 0.0 ! ! D20 D(2,1,12,14) -170.7506 -DE/DX = 0.0 ! ! D21 D(3,1,12,10) -59.3711 -DE/DX = 0.0 ! ! D22 D(3,1,12,13) 179.385 -DE/DX = 0.0 ! ! D23 D(3,1,12,14) 61.3914 -DE/DX = 0.0 ! ! D24 D(5,1,12,10) -170.7026 -DE/DX = 0.0 ! ! D25 D(5,1,12,13) 68.0534 -DE/DX = 0.0 ! ! D26 D(5,1,12,14) -49.9401 -DE/DX = 0.0 ! ! D27 D(1,3,6,7) 0.5574 -DE/DX = 0.0 ! ! D28 D(1,3,6,8) -179.2712 -DE/DX = 0.0 ! ! D29 D(4,3,6,7) 153.6398 -DE/DX = 0.0 ! ! D30 D(4,3,6,8) -26.1889 -DE/DX = 0.0 ! ! D31 D(20,3,6,7) -111.1232 -DE/DX = 0.0 ! ! D32 D(20,3,6,8) 69.0482 -DE/DX = 0.0 ! ! D33 D(1,3,20,17) -61.4153 -DE/DX = 0.0 ! ! D34 D(1,3,20,21) -179.3973 -DE/DX = 0.0 ! ! D35 D(1,3,20,22) 59.3506 -DE/DX = 0.0 ! ! D36 D(4,3,20,17) 170.731 -DE/DX = 0.0 ! ! D37 D(4,3,20,21) 52.749 -DE/DX = 0.0 ! ! D38 D(4,3,20,22) -68.5032 -DE/DX = 0.0 ! ! D39 D(6,3,20,17) 49.9126 -DE/DX = 0.0 ! ! D40 D(6,3,20,21) -68.0695 -DE/DX = 0.0 ! ! D41 D(6,3,20,22) 170.6784 -DE/DX = 0.0 ! ! D42 D(1,5,7,6) 0.9347 -DE/DX = 0.0 ! ! D43 D(9,5,7,6) -178.9153 -DE/DX = 0.0 ! ! D44 D(15,5,7,6) 92.7654 -DE/DX = 0.0 ! ! D45 D(1,5,15,14) 3.9951 -DE/DX = 0.0 ! ! D46 D(7,5,15,14) -105.0011 -DE/DX = 0.0 ! ! D47 D(9,5,15,14) 138.8537 -DE/DX = 0.0 ! ! D48 D(3,6,7,5) -0.9241 -DE/DX = 0.0 ! ! D49 D(8,6,7,5) 178.9406 -DE/DX = 0.0 ! ! D50 D(11,10,12,1) -101.7649 -DE/DX = 0.0 ! ! D51 D(11,10,12,13) -1.3238 -DE/DX = 0.0 ! ! D52 D(11,10,12,14) 155.3211 -DE/DX = 0.0 ! ! D53 D(22,10,12,1) 68.5413 -DE/DX = 0.0 ! ! D54 D(22,10,12,13) 168.9824 -DE/DX = 0.0 ! ! D55 D(22,10,12,14) -34.3726 -DE/DX = 0.0 ! ! D56 D(11,10,22,20) 170.3605 -DE/DX = 0.0 ! ! D57 D(11,10,22,23) 0.0107 -DE/DX = 0.0 ! ! D58 D(12,10,22,20) 0.016 -DE/DX = 0.0 ! ! D59 D(12,10,22,23) -170.3338 -DE/DX = 0.0 ! ! D60 D(1,12,14,15) 57.9681 -DE/DX = 0.0 ! ! D61 D(1,12,14,16) 173.3071 -DE/DX = 0.0 ! ! D62 D(1,12,14,17) -66.005 -DE/DX = 0.0 ! ! D63 D(10,12,14,15) 156.8585 -DE/DX = 0.0 ! ! D64 D(10,12,14,16) -87.8025 -DE/DX = 0.0 ! ! D65 D(10,12,14,17) 32.8854 -DE/DX = 0.0 ! ! D66 D(13,12,14,15) -45.4532 -DE/DX = 0.0 ! ! D67 D(13,12,14,16) 69.8858 -DE/DX = 0.0 ! ! D68 D(13,12,14,17) -169.4263 -DE/DX = 0.0 ! ! D69 D(12,14,15,5) -42.4275 -DE/DX = 0.0 ! ! D70 D(16,14,15,5) -158.4101 -DE/DX = 0.0 ! ! D71 D(17,14,15,5) 83.5398 -DE/DX = 0.0 ! ! D72 D(12,14,17,18) 124.0754 -DE/DX = 0.0 ! ! D73 D(12,14,17,19) -119.6522 -DE/DX = 0.0 ! ! D74 D(12,14,17,20) -0.0019 -DE/DX = 0.0 ! ! D75 D(15,14,17,18) -0.0217 -DE/DX = 0.0 ! ! D76 D(15,14,17,19) 116.2507 -DE/DX = 0.0 ! ! D77 D(15,14,17,20) -124.0989 -DE/DX = 0.0 ! ! D78 D(16,14,17,18) -116.2833 -DE/DX = 0.0 ! ! D79 D(16,14,17,19) -0.0109 -DE/DX = 0.0 ! ! D80 D(16,14,17,20) 119.6394 -DE/DX = 0.0 ! ! D81 D(14,17,20,3) 65.9884 -DE/DX = 0.0 ! ! D82 D(14,17,20,21) 169.3819 -DE/DX = 0.0 ! ! D83 D(14,17,20,22) -32.8774 -DE/DX = 0.0 ! ! D84 D(18,17,20,3) -57.9732 -DE/DX = 0.0 ! ! D85 D(18,17,20,21) 45.4203 -DE/DX = 0.0 ! ! D86 D(18,17,20,22) -156.8391 -DE/DX = 0.0 ! ! D87 D(19,17,20,3) -173.3191 -DE/DX = 0.0 ! ! D88 D(19,17,20,21) -69.9255 -DE/DX = 0.0 ! ! D89 D(19,17,20,22) 87.8151 -DE/DX = 0.0 ! ! D90 D(3,20,22,10) -68.5364 -DE/DX = 0.0 ! ! D91 D(3,20,22,23) 101.7749 -DE/DX = 0.0 ! ! D92 D(17,20,22,10) 34.3508 -DE/DX = 0.0 ! ! D93 D(17,20,22,23) -155.3378 -DE/DX = 0.0 ! ! D94 D(21,20,22,10) -168.953 -DE/DX = 0.0 ! ! 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EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 15:39:18 2015.